Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 18-Mar-2014 ****************************************** %rwf=kl partt 3 DA.rwf %nosave %chk=H:\Physicial computational\test\kl partt 3 DA.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.1080070348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.180619662296 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=4.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.31D-04 Max=1.28D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.66D-04 Max=1.95D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.88D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.04D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.89D-07 Max=5.74D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 53 RMS=7.34D-08 Max=9.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 13 RMS=1.69D-08 Max=2.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53536 -1.44904 -1.42544 -1.37949 -1.21279 Alpha occ. eigenvalues -- -1.14223 -1.13534 -0.97765 -0.86664 -0.85380 Alpha occ. eigenvalues -- -0.82751 -0.79402 -0.67822 -0.66724 -0.66223 Alpha occ. eigenvalues -- -0.63659 -0.63492 -0.59058 -0.58848 -0.56722 Alpha occ. eigenvalues -- -0.54524 -0.53073 -0.52148 -0.50425 -0.49794 Alpha occ. eigenvalues -- -0.47570 -0.46762 -0.44822 -0.44371 -0.43255 Alpha occ. eigenvalues -- -0.43138 -0.42569 -0.36735 -0.34542 Alpha virt. eigenvalues -- -0.07412 -0.01952 0.00024 0.03545 0.04209 Alpha virt. eigenvalues -- 0.04520 0.09068 0.09511 0.11089 0.11319 Alpha virt. eigenvalues -- 0.12146 0.12211 0.12587 0.13127 0.13406 Alpha virt. eigenvalues -- 0.13958 0.14183 0.14518 0.14945 0.14977 Alpha virt. eigenvalues -- 0.15945 0.16827 0.17008 0.17100 0.17204 Alpha virt. eigenvalues -- 0.18384 0.20992 0.21578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165221 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088334 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170998 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918373 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.915589 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902143 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881356 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.126319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853226 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.118058 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852057 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.251487 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.179456 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.174350 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.864068 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.664308 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.246235 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.676884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.244679 Mulliken charges: 1 1 C -0.165221 2 C -0.088334 3 C -0.058145 4 C -0.170998 5 H 0.094515 6 H 0.081627 7 H 0.084411 8 H 0.097857 9 H 0.116443 10 H 0.118644 11 C -0.126319 12 H 0.146774 13 C -0.118058 14 H 0.147943 15 O -0.251487 16 C -0.179456 17 C -0.174350 18 H 0.140327 19 H 0.135932 20 C 0.335692 21 O -0.246235 22 C 0.323116 23 O -0.244679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010920 2 C 0.030311 3 C 0.058298 4 C 0.011270 11 C 0.020455 13 C 0.029885 15 O -0.251487 16 C -0.039129 17 C -0.038418 20 C 0.335692 21 O -0.246235 22 C 0.323116 23 O -0.244679 APT charges: 1 1 C -0.165221 2 C -0.088334 3 C -0.058145 4 C -0.170998 5 H 0.094515 6 H 0.081627 7 H 0.084411 8 H 0.097857 9 H 0.116443 10 H 0.118644 11 C -0.126319 12 H 0.146774 13 C -0.118058 14 H 0.147943 15 O -0.251487 16 C -0.179456 17 C -0.174350 18 H 0.140327 19 H 0.135932 20 C 0.335692 21 O -0.246235 22 C 0.323116 23 O -0.244679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010920 2 C 0.030311 3 C 0.058298 4 C 0.011270 11 C 0.020455 13 C 0.029885 15 O -0.251487 16 C -0.039129 17 C -0.038418 20 C 0.335692 21 O -0.246235 22 C 0.323116 23 O -0.244679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0865 Y= 0.2072 Z= -2.7032 Tot= 4.9040 N-N= 4.621080070348D+02 E-N=-8.271795746910D+02 KE=-4.655108360193D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.916 3.063 118.668 0.011 7.795 45.314 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 -0.008985311 -0.002966164 0.037062666 2 6 -0.058516699 -0.022015208 0.057389559 3 6 -0.040011373 -0.002277386 0.032466747 4 6 0.004385691 0.003323675 0.007624263 5 1 -0.014335936 -0.009322325 0.018095674 6 1 -0.002423195 0.000502925 0.001749931 7 1 -0.005904969 -0.000210270 0.003307216 8 1 -0.000039604 -0.000024594 0.000718348 9 1 0.010182388 -0.006843645 -0.012591016 10 1 0.006297347 0.010948475 -0.014596688 11 6 0.049610494 -0.119784001 -0.116124300 12 1 -0.018139917 0.006927450 0.032633094 13 6 -0.011265018 0.123604032 -0.125450294 14 1 -0.013003818 -0.012689692 0.032969228 15 8 0.015208375 -0.002193012 0.007120348 16 6 0.013021459 -0.032253179 0.018392242 17 6 0.075521959 0.057953156 -0.034849288 18 1 -0.006748804 0.007572649 0.014232652 19 1 -0.006194764 -0.003920204 0.002610088 20 6 0.007305279 0.014655304 0.021919863 21 8 -0.002647690 0.029991000 -0.010810930 22 6 0.012344293 -0.007937189 0.030044149 23 8 -0.005660186 -0.033041796 -0.003913551 ------------------------------------------------------------------- Cartesian Forces: Max 0.125450294 RMS 0.036825850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114666440 RMS 0.020479122 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 --- -0.07996 -0.01685 0.00185 0.00452 0.00584 Eigenvalues --- 0.00870 0.01213 0.01278 0.01700 0.02243 Eigenvalues --- 0.02282 0.02532 0.02620 0.02873 0.03073 Eigenvalues --- 0.03401 0.03581 0.03734 0.03998 0.04074 Eigenvalues --- 0.04194 0.04392 0.04750 0.04976 0.05294 Eigenvalues --- 0.05525 0.06469 0.07063 0.07236 0.07451 Eigenvalues --- 0.07710 0.08476 0.09359 0.10830 0.11815 Eigenvalues --- 0.13018 0.14965 0.17105 0.17515 0.21998 Eigenvalues --- 0.24194 0.25659 0.26074 0.28125 0.29976 Eigenvalues --- 0.31176 0.31256 0.31837 0.32192 0.32292 Eigenvalues --- 0.32448 0.33132 0.33357 0.33669 0.34103 Eigenvalues --- 0.35739 0.37719 0.37911 0.45064 0.46841 Eigenvalues --- 0.56203 1.10489 1.11225 Eigenvectors required to have negative eigenvalues: R7 R11 A9 R15 R6 1 0.61418 0.57289 -0.13937 0.13314 -0.13057 A15 R19 D67 R10 D73 1 -0.12580 -0.12140 0.11317 -0.10224 0.09892 RFO step: Lambda0=4.739335029D-02 Lambda=-1.58964352D-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)= 0.03260226 RMS(Int)= 0.00250853 Iteration 2 RMS(Cart)= 0.00407008 RMS(Int)= 0.00035407 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00035406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.02253 0.00000 -0.01383 -0.01373 2.87044 R2 2.87795 -0.00157 0.00000 0.00385 0.00357 2.88152 R3 2.11616 -0.00364 0.00000 0.00051 0.00051 2.11666 R4 2.11615 0.00210 0.00000 0.00397 0.00397 2.12012 R5 2.11840 -0.00948 0.00000 -0.00822 -0.00822 2.11019 R6 2.88414 -0.06483 0.00000 -0.08646 -0.08632 2.79782 R7 3.77945 -0.01199 0.00000 0.23146 0.23107 4.01053 R8 2.88357 0.00307 0.00000 0.00255 0.00225 2.88582 R9 2.11842 -0.00877 0.00000 -0.00385 -0.00385 2.11456 R10 2.89945 -0.07111 0.00000 -0.05851 -0.05807 2.84138 R11 3.77945 -0.04069 0.00000 -0.02508 -0.02499 3.75447 R12 2.11615 0.00076 0.00000 0.00005 0.00005 2.11620 R13 2.11615 0.00060 0.00000 -0.00022 -0.00022 2.11594 R14 2.11617 -0.01240 0.00000 -0.00398 -0.00398 2.11219 R15 2.87796 -0.11467 0.00000 -0.04857 -0.04775 2.83021 R16 2.11616 -0.01222 0.00000 -0.00427 -0.00427 2.11190 R17 2.70301 -0.04043 0.00000 -0.01180 -0.01168 2.69133 R18 2.70301 -0.03692 0.00000 -0.01798 -0.01790 2.68511 R19 2.88250 -0.03500 0.00000 -0.04918 -0.04980 2.83269 R20 2.11189 -0.00893 0.00000 -0.00455 -0.00455 2.10734 R21 2.89180 -0.02706 0.00000 -0.00859 -0.00866 2.88314 R22 2.11189 -0.00450 0.00000 -0.01254 -0.01254 2.09935 R23 2.88176 -0.02028 0.00000 -0.02187 -0.02186 2.85989 R24 2.31929 -0.02499 0.00000 -0.00501 -0.00501 2.31428 R25 2.31929 -0.02775 0.00000 -0.00511 -0.00511 2.31418 A1 1.91767 -0.01020 0.00000 0.01141 0.01132 1.92898 A2 1.91065 0.00976 0.00000 -0.00023 -0.00053 1.91012 A3 1.91068 0.00375 0.00000 -0.01078 -0.01059 1.90009 A4 1.92433 -0.00200 0.00000 0.01016 0.01041 1.93474 A5 1.92432 0.00722 0.00000 -0.00678 -0.00701 1.91731 A6 1.87569 -0.00830 0.00000 -0.00428 -0.00428 1.87141 A7 1.91765 -0.00283 0.00000 0.00569 0.00457 1.92222 A8 1.90361 -0.03882 0.00000 0.02584 0.02512 1.92873 A9 1.34086 0.06653 0.00000 -0.01832 -0.01768 1.32317 A10 1.91767 0.02753 0.00000 0.04414 0.04349 1.96116 A11 1.84432 0.00829 0.00000 -0.00506 -0.00516 1.83916 A12 2.42106 -0.05138 0.00000 -0.05447 -0.05447 2.36659 A13 1.91537 -0.00544 0.00000 0.00236 0.00236 1.91773 A14 1.89642 -0.02894 0.00000 -0.00039 -0.00076 1.89566 A15 1.54956 0.06040 0.00000 0.02121 0.02196 1.57152 A16 1.91337 0.02423 0.00000 0.01442 0.01448 1.92786 A17 1.85084 -0.00120 0.00000 -0.00976 -0.01015 1.84069 A18 2.29032 -0.04353 0.00000 -0.02345 -0.02362 2.26670 A19 1.91535 0.00069 0.00000 -0.00525 -0.00567 1.90968 A20 1.92433 -0.00346 0.00000 0.00432 0.00461 1.92894 A21 1.92433 0.00240 0.00000 -0.00354 -0.00357 1.92076 A22 1.90525 0.00783 0.00000 0.00347 0.00374 1.90899 A23 1.91846 -0.00595 0.00000 0.00305 0.00301 1.92147 A24 1.87568 -0.00153 0.00000 -0.00184 -0.00191 1.87377 A25 1.90914 0.01565 0.00000 0.01403 0.01312 1.92227 A26 1.91340 0.02180 0.00000 0.03625 0.03642 1.94982 A27 1.92434 -0.00165 0.00000 0.00740 0.00645 1.93079 A28 1.91767 0.03034 0.00000 0.00582 0.00597 1.92364 A29 1.91068 0.00960 0.00000 0.03275 0.03268 1.94336 A30 1.92436 -0.00513 0.00000 -0.00390 -0.00451 1.91985 A31 1.92938 -0.00875 0.00000 -0.01123 -0.01128 1.91810 A32 1.80320 0.00958 0.00000 0.02420 0.02393 1.82713 A33 1.93240 -0.00746 0.00000 -0.02154 -0.02184 1.91056 A34 2.02041 -0.00569 0.00000 -0.01894 -0.01875 2.00166 A35 1.93434 0.00554 0.00000 0.01484 0.01497 1.94931 A36 1.83894 -0.00596 0.00000 -0.00303 -0.00280 1.83613 A37 1.92784 0.00494 0.00000 0.00824 0.00784 1.93568 A38 1.80761 -0.00034 0.00000 -0.02421 -0.02492 1.78269 A39 1.59816 0.00286 0.00000 -0.04129 -0.04059 1.55757 A40 2.31345 -0.00366 0.00000 0.00150 0.00190 2.31535 A41 1.94185 0.01062 0.00000 0.02880 0.02769 1.96954 A42 1.85003 -0.00458 0.00000 0.00865 0.00873 1.85876 A43 1.93220 -0.00060 0.00000 0.03024 0.02939 1.96159 A44 1.90176 0.00819 0.00000 0.00111 0.00099 1.90275 A45 2.14587 -0.02660 0.00000 -0.02255 -0.02252 2.12336 A46 2.23555 0.01841 0.00000 0.02144 0.02147 2.25702 A47 1.90459 0.01110 0.00000 0.00446 0.00423 1.90882 A48 2.14587 -0.02772 0.00000 -0.01975 -0.01964 2.12623 A49 2.23270 0.01664 0.00000 0.01532 0.01543 2.24812 D1 3.14105 0.00221 0.00000 0.02916 0.02881 -3.11333 D2 1.03806 -0.00566 0.00000 -0.04462 -0.04533 0.99273 D3 -1.35938 0.03284 0.00000 0.01695 0.01678 -1.34259 D4 -1.02650 -0.00050 0.00000 0.04880 0.04871 -0.97779 D5 -3.12949 -0.00838 0.00000 -0.02498 -0.02543 3.12827 D6 0.75626 0.03012 0.00000 0.03659 0.03668 0.79295 D7 1.02539 -0.00266 0.00000 0.03720 0.03714 1.06254 D8 -1.07759 -0.01054 0.00000 -0.03658 -0.03700 -1.11459 D9 2.80816 0.02796 0.00000 0.02499 0.02511 2.83327 D10 0.00914 -0.00716 0.00000 0.02944 0.02918 0.03832 D11 2.10837 0.00081 0.00000 0.03312 0.03310 2.14147 D12 -2.10649 -0.00174 0.00000 0.03133 0.03137 -2.07512 D13 -2.09827 -0.01144 0.00000 0.01587 0.01554 -2.08273 D14 0.00096 -0.00347 0.00000 0.01955 0.01945 0.02041 D15 2.06928 -0.00602 0.00000 0.01777 0.01773 2.08702 D16 2.11658 -0.00444 0.00000 0.01905 0.01876 2.13534 D17 -2.06737 0.00352 0.00000 0.02273 0.02267 -2.04470 D18 0.00095 0.00098 0.00000 0.02094 0.02095 0.02191 D19 -1.03907 -0.01343 0.00000 0.02506 0.02579 -1.01328 D20 3.12841 -0.03239 0.00000 0.00534 0.00593 3.13434 D21 3.14114 -0.00267 0.00000 -0.02512 -0.02600 3.11515 D22 1.02544 -0.02163 0.00000 -0.04484 -0.04586 0.97958 D23 0.55992 0.02647 0.00000 0.00556 0.00551 0.56543 D24 -1.55578 0.00751 0.00000 -0.01416 -0.01436 -1.57014 D25 1.56045 -0.01410 0.00000 0.00922 0.00961 1.57006 D26 -2.76241 -0.00236 0.00000 0.02472 0.02542 -2.73699 D27 -0.66191 -0.00224 0.00000 0.02551 0.02608 -0.63583 D28 -2.85046 -0.00368 0.00000 0.01195 0.01148 -2.83897 D29 -0.89013 0.00806 0.00000 0.02745 0.02729 -0.86284 D30 1.21037 0.00818 0.00000 0.02824 0.02795 1.23832 D31 -0.25471 -0.02726 0.00000 -0.00720 -0.00729 -0.26201 D32 1.70561 -0.01552 0.00000 0.00830 0.00852 1.71413 D33 -2.47707 -0.01540 0.00000 0.00909 0.00917 -2.46790 D34 3.14108 0.00185 0.00000 0.00774 0.00807 -3.13404 D35 1.03029 0.00077 0.00000 0.00350 0.00359 1.03388 D36 -1.02295 0.00145 0.00000 0.00191 0.00192 -1.02103 D37 -1.05018 0.01054 0.00000 0.02647 0.02672 -1.02346 D38 3.12222 0.00946 0.00000 0.02224 0.02224 -3.13873 D39 1.06898 0.01014 0.00000 0.02064 0.02057 1.08954 D40 1.28013 -0.01865 0.00000 0.01013 0.01049 1.29061 D41 -0.83066 -0.01973 0.00000 0.00589 0.00601 -0.82465 D42 -2.88390 -0.01905 0.00000 0.00430 0.00434 -2.87957 D43 -3.12322 0.02978 0.00000 0.01688 0.01717 -3.10605 D44 1.04795 0.00837 0.00000 -0.02370 -0.02387 1.02408 D45 -1.03005 0.02004 0.00000 0.02810 0.02833 -1.00172 D46 3.14112 -0.00137 0.00000 -0.01249 -0.01272 3.12841 D47 1.31987 -0.00335 0.00000 0.00028 0.00026 1.32013 D48 -0.79214 -0.02476 0.00000 -0.04030 -0.04079 -0.83293 D49 -0.92853 0.01028 0.00000 0.02691 0.02685 -0.90168 D50 -3.00020 0.00198 0.00000 0.00624 0.00664 -2.99357 D51 1.07189 0.00646 0.00000 0.02958 0.02940 1.10129 D52 -2.85205 -0.00198 0.00000 0.01892 0.01881 -2.83323 D53 1.35946 -0.01028 0.00000 -0.00175 -0.00140 1.35806 D54 -0.85164 -0.00581 0.00000 0.02160 0.02137 -0.83027 D55 1.06124 0.01175 0.00000 0.03791 0.03746 1.09869 D56 -1.01044 0.00345 0.00000 0.01725 0.01724 -0.99320 D57 3.06165 0.00793 0.00000 0.04059 0.04001 3.10166 D58 -0.00382 0.00409 0.00000 0.00142 0.00148 -0.00233 D59 2.10366 0.03230 0.00000 0.04339 0.04337 2.14703 D60 -2.10662 -0.02816 0.00000 -0.04377 -0.04393 -2.15056 D61 0.00085 0.00005 0.00000 -0.00179 -0.00205 -0.00120 D62 0.00000 -0.00429 0.00000 -0.01353 -0.01365 -0.01365 D63 3.14158 -0.00379 0.00000 -0.02409 -0.02399 3.11759 D64 -0.00709 0.00358 0.00000 0.00927 0.00938 0.00228 D65 -3.14158 0.00087 0.00000 0.00526 0.00547 -3.13610 D66 -0.36978 0.00296 0.00000 -0.00753 -0.00766 -0.37744 D67 -2.06500 -0.00317 0.00000 0.04020 0.04074 -2.02427 D68 2.11655 -0.00557 0.00000 -0.01792 -0.01787 2.09869 D69 1.70055 0.00225 0.00000 -0.01206 -0.01223 1.68832 D70 0.00533 -0.00389 0.00000 0.03566 0.03617 0.04149 D71 -2.09630 -0.00628 0.00000 -0.02246 -0.02244 -2.11874 D72 -2.49707 0.00756 0.00000 0.00385 0.00356 -2.49351 D73 2.09090 0.00143 0.00000 0.05158 0.05195 2.14286 D74 -0.01073 -0.00097 0.00000 -0.00654 -0.00665 -0.01738 D75 -1.96878 -0.00637 0.00000 -0.01917 -0.01905 -1.98783 D76 1.16525 -0.00373 0.00000 -0.01509 -0.01498 1.15027 D77 0.01114 -0.00141 0.00000 -0.00121 -0.00126 0.00988 D78 -3.13802 0.00124 0.00000 0.00287 0.00281 -3.13520 D79 2.10102 0.00432 0.00000 0.01905 0.01919 2.12021 D80 -1.04814 0.00696 0.00000 0.02313 0.02326 -1.02488 D81 2.21444 -0.00734 0.00000 -0.01573 -0.01611 2.19834 D82 -0.92713 -0.00788 0.00000 -0.00447 -0.00473 -0.93186 D83 0.00699 0.00323 0.00000 0.01233 0.01257 0.01957 D84 -3.13458 0.00270 0.00000 0.02359 0.02395 -3.11063 D85 -2.10089 -0.00645 0.00000 -0.04459 -0.04469 -2.14559 D86 1.04072 -0.00698 0.00000 -0.03333 -0.03332 1.00740 Item Value Threshold Converged? Maximum Force 0.114666 0.000450 NO RMS Force 0.020479 0.000300 NO Maximum Displacement 0.139524 0.001800 NO RMS Displacement 0.035220 0.001200 NO Predicted change in Energy=-3.504193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043966 1.137513 1.129014 2 6 0 0.467025 0.982641 1.115236 3 6 0 -0.168747 3.462149 0.940689 4 6 0 -1.431008 2.610714 1.058273 5 1 0 -1.484974 0.567787 0.271388 6 1 0 -1.446705 0.682610 2.072180 7 1 0 -2.091300 2.801088 0.174065 8 1 0 -2.006744 2.900775 1.973769 9 1 0 -0.443637 4.545920 0.896115 10 1 0 0.742767 -0.099209 1.137636 11 6 0 0.706171 3.190492 2.132961 12 1 0 1.622398 3.829323 2.091456 13 6 0 1.076510 1.742579 2.230149 14 1 0 2.188585 1.632172 2.237678 15 8 0 -1.790169 2.169637 -2.331400 16 6 0 0.042133 2.890912 -0.950475 17 6 0 -0.032121 1.394417 -0.905991 18 1 0 1.026784 3.243331 -1.337560 19 1 0 0.913761 0.905994 -1.223655 20 6 0 -1.206238 0.996355 -1.773945 21 8 0 -1.657319 -0.118412 -2.005508 22 6 0 -1.092075 3.320434 -1.876120 23 8 0 -1.417090 4.450383 -2.218549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518970 0.000000 3 C 2.491065 2.565664 0.000000 4 C 1.524837 2.501279 1.527111 0.000000 5 H 1.120089 2.166676 3.249269 2.189898 0.000000 6 H 1.121917 2.160584 3.261792 2.178495 1.804855 7 H 2.185479 3.276825 2.172768 1.119844 2.316190 8 H 2.179369 3.245898 2.181886 1.119705 2.934822 9 H 3.468700 3.684329 1.118978 2.178582 4.159352 10 H 2.173009 1.116662 3.681428 3.474950 2.481552 11 C 2.878474 2.442859 1.503593 2.461428 3.891677 12 H 3.909173 3.223584 2.160390 3.446123 4.858604 13 C 2.464756 1.480543 2.484007 2.900793 3.431921 14 H 3.453000 2.155350 3.253922 3.930648 4.300494 15 O 3.687352 4.287562 3.873779 3.437067 3.071411 16 C 2.928873 2.844151 1.986778 2.506736 3.036760 17 C 2.287155 2.122279 2.775682 2.700852 2.044583 18 H 3.847917 3.382345 2.582170 3.490124 4.007016 19 H 3.069422 2.382407 3.519963 3.689338 2.846659 20 C 2.910916 3.338767 3.811269 3.267742 2.108258 21 O 3.432023 3.932455 4.869943 4.109271 2.384288 22 C 3.714605 4.104179 2.967665 3.037967 3.513292 23 O 4.724459 5.166163 3.537761 3.757943 4.612910 6 7 8 9 10 6 H 0.000000 7 H 2.916555 0.000000 8 H 2.289888 1.804445 0.000000 9 H 4.161063 2.506110 2.512199 0.000000 10 H 2.505674 4.167988 4.154375 4.800324 0.000000 11 C 3.305759 3.437259 2.732981 2.165417 3.437171 12 H 4.395631 4.304092 3.747897 2.492158 4.137256 13 C 2.741369 3.922109 3.303575 3.456763 2.167292 14 H 3.760903 4.893084 4.390876 4.149495 2.509614 15 O 4.660551 2.601301 4.372179 4.228088 4.857739 16 C 4.028608 2.413337 3.570602 2.526841 3.713747 17 C 3.373014 2.717621 3.802799 3.653616 2.647221 18 H 4.929683 3.493285 4.503837 2.974590 4.168913 19 H 4.060078 3.817774 4.767812 4.425496 2.572036 20 C 3.866386 2.799132 4.279368 4.506684 3.670992 21 O 4.160954 3.669109 5.007219 5.625695 3.954761 22 C 4.761613 2.339109 3.979244 3.099610 4.913586 23 O 5.710284 2.983175 4.508271 3.264639 6.052086 11 12 13 14 15 11 C 0.000000 12 H 1.117721 0.000000 13 C 1.497681 2.161418 0.000000 14 H 2.153341 2.273636 1.117567 0.000000 15 O 5.215781 5.827678 5.404438 6.082419 0.000000 16 C 3.168323 3.554040 3.536237 4.044255 2.405103 17 C 3.606410 4.201297 3.344496 3.856257 2.392382 18 H 3.485700 3.529348 3.870824 4.089980 3.174234 19 H 4.065574 4.476380 3.557404 3.759432 3.183572 20 C 4.871905 5.564910 4.669107 5.293600 1.424191 21 O 5.801884 6.567060 5.373816 5.988334 2.314956 22 C 4.395828 4.834149 4.904471 5.525965 1.420898 23 O 5.003119 5.310400 5.774180 6.387578 2.313813 16 17 18 19 20 16 C 0.000000 17 C 1.498996 0.000000 18 H 1.115156 2.173940 0.000000 19 H 2.185008 1.110927 2.342838 0.000000 20 C 2.413686 1.513390 3.197768 2.192118 0.000000 21 O 3.613483 2.477672 4.353376 2.875962 1.224663 22 C 1.525692 2.402956 2.187591 3.206027 2.329124 23 O 2.483806 3.602760 2.864548 4.357221 3.488903 21 22 23 21 O 0.000000 22 C 3.487392 0.000000 23 O 4.580064 1.224613 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 1.065970 -1.081629 0.954094 2 6 0 1.703837 -1.169331 -0.421661 3 6 0 1.284399 1.283487 0.203147 4 6 0 0.842504 0.374435 1.347883 5 1 0 0.099270 -1.647393 0.953587 6 1 0 1.741347 -1.578589 1.699476 7 1 0 -0.238986 0.558803 1.572473 8 1 0 1.421980 0.614560 2.275400 9 1 0 1.130982 2.354887 0.487182 10 1 0 1.837619 -2.238190 -0.715903 11 6 0 2.735968 1.019268 -0.086555 12 1 0 3.096389 1.698737 -0.897554 13 6 0 2.976226 -0.412974 -0.452621 14 1 0 3.461651 -0.474417 -1.457381 15 8 0 -2.373222 0.007621 0.191169 16 6 0 -0.334089 0.772240 -0.829525 17 6 0 -0.333190 -0.726726 -0.820017 18 1 0 -0.257424 1.177817 -1.865480 19 1 0 -0.214658 -1.164422 -1.834182 20 6 0 -1.624258 -1.153093 -0.155408 21 8 0 -2.032980 -2.280155 0.094547 22 6 0 -1.656011 1.175646 -0.183367 23 8 0 -2.099585 2.298819 0.020105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3285398 0.7480975 0.5613023 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.1907085956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004702 -0.001136 -0.003962 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.145869525170 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0031 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 -0.007566624 -0.001943012 0.025050284 2 6 -0.052140197 -0.024208545 0.061667340 3 6 -0.042555451 0.000355141 0.032445409 4 6 0.004677759 0.001014735 0.003840539 5 1 -0.011548282 -0.007531358 0.014103103 6 1 -0.002031676 0.000567880 0.001291109 7 1 -0.004797707 -0.000636157 0.002690408 8 1 0.000281799 0.000427265 0.000645965 9 1 0.009046161 -0.005274681 -0.012615286 10 1 0.007544599 0.009082675 -0.016495636 11 6 0.048774630 -0.096403636 -0.100696512 12 1 -0.015978497 0.008756907 0.030712000 13 6 -0.003677953 0.101191482 -0.114298548 14 1 -0.010534959 -0.012042364 0.031558997 15 8 0.010323128 -0.001483234 0.004542229 16 6 0.012945390 -0.028999967 0.013704508 17 6 0.060839742 0.051137157 -0.035474032 18 1 -0.005156973 0.008286547 0.014475316 19 1 -0.005081617 -0.005897101 0.006052478 20 6 0.005318714 0.010387500 0.023378053 21 8 -0.002426694 0.022373056 -0.009350981 22 6 0.009113807 -0.004652552 0.027581507 23 8 -0.005369098 -0.024507738 -0.004808249 ------------------------------------------------------------------- Cartesian Forces: Max 0.114298548 RMS 0.032203751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088136156 RMS 0.016582323 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 --- -0.08328 -0.01342 0.00186 0.00507 0.00584 Eigenvalues --- 0.00863 0.01215 0.01277 0.01732 0.02245 Eigenvalues --- 0.02297 0.02534 0.02629 0.02886 0.03072 Eigenvalues --- 0.03379 0.03592 0.03756 0.03997 0.04072 Eigenvalues --- 0.04194 0.04411 0.04749 0.04977 0.05306 Eigenvalues --- 0.05514 0.06471 0.07066 0.07235 0.07455 Eigenvalues --- 0.07697 0.08465 0.09368 0.10823 0.11812 Eigenvalues --- 0.13015 0.14956 0.17093 0.17560 0.21994 Eigenvalues --- 0.24186 0.25787 0.26074 0.28157 0.29973 Eigenvalues --- 0.31179 0.31255 0.31837 0.32191 0.32292 Eigenvalues --- 0.32448 0.33131 0.33356 0.33670 0.34103 Eigenvalues --- 0.35862 0.37715 0.37923 0.45185 0.47039 Eigenvalues --- 0.56163 1.10489 1.11234 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 R6 1 0.61487 0.56548 0.14063 -0.13963 -0.12818 A15 R19 D67 D73 R10 1 -0.12491 -0.12191 0.11812 0.10451 -0.10228 RFO step: Lambda0=3.228738339D-02 Lambda=-1.30024039D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03541968 RMS(Int)= 0.00239140 Iteration 2 RMS(Cart)= 0.00386773 RMS(Int)= 0.00043094 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00043093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87044 0.01687 0.00000 -0.01335 -0.01321 2.85722 R2 2.88152 -0.00096 0.00000 0.00331 0.00303 2.88455 R3 2.11666 -0.00242 0.00000 0.00104 0.00104 2.11770 R4 2.12012 0.00158 0.00000 0.00382 0.00382 2.12393 R5 2.11019 -0.00727 0.00000 -0.00747 -0.00747 2.10272 R6 2.79782 -0.05001 0.00000 -0.07626 -0.07602 2.72180 R7 4.01053 -0.00887 0.00000 0.22844 0.22803 4.23856 R8 2.88582 0.00329 0.00000 0.00388 0.00354 2.88936 R9 2.11456 -0.00683 0.00000 -0.00283 -0.00283 2.11173 R10 2.84138 -0.05599 0.00000 -0.05094 -0.05050 2.79088 R11 3.75447 -0.03580 0.00000 -0.05660 -0.05651 3.69796 R12 2.11620 0.00060 0.00000 0.00007 0.00007 2.11627 R13 2.11594 0.00049 0.00000 -0.00041 -0.00041 2.11553 R14 2.11219 -0.00923 0.00000 -0.00380 -0.00380 2.10839 R15 2.83021 -0.08814 0.00000 -0.03443 -0.03353 2.79667 R16 2.11190 -0.00908 0.00000 -0.00413 -0.00413 2.10776 R17 2.69133 -0.02991 0.00000 -0.00651 -0.00636 2.68498 R18 2.68511 -0.02784 0.00000 -0.01580 -0.01572 2.66939 R19 2.83269 -0.02786 0.00000 -0.04615 -0.04687 2.78582 R20 2.10734 -0.00696 0.00000 -0.00370 -0.00370 2.10364 R21 2.88314 -0.02081 0.00000 -0.00531 -0.00541 2.87773 R22 2.09935 -0.00346 0.00000 -0.01195 -0.01195 2.08740 R23 2.85989 -0.01623 0.00000 -0.02176 -0.02173 2.83816 R24 2.31428 -0.01770 0.00000 -0.00354 -0.00354 2.31074 R25 2.31418 -0.01984 0.00000 -0.00375 -0.00375 2.31043 A1 1.92898 -0.00845 0.00000 0.01300 0.01288 1.94186 A2 1.91012 0.00801 0.00000 -0.00008 -0.00043 1.90969 A3 1.90009 0.00293 0.00000 -0.01207 -0.01183 1.88826 A4 1.93474 -0.00097 0.00000 0.00953 0.00979 1.94453 A5 1.91731 0.00528 0.00000 -0.00792 -0.00815 1.90916 A6 1.87141 -0.00660 0.00000 -0.00338 -0.00339 1.86802 A7 1.92222 -0.00124 0.00000 0.00656 0.00521 1.92743 A8 1.92873 -0.02655 0.00000 0.02833 0.02734 1.95607 A9 1.32317 0.05125 0.00000 -0.02100 -0.02025 1.30292 A10 1.96116 0.02375 0.00000 0.04542 0.04441 2.00556 A11 1.83916 0.00666 0.00000 -0.00431 -0.00443 1.83474 A12 2.36659 -0.04558 0.00000 -0.06047 -0.06034 2.30624 A13 1.91773 -0.00419 0.00000 0.00146 0.00148 1.91920 A14 1.89566 -0.01941 0.00000 0.00085 0.00042 1.89608 A15 1.57152 0.04762 0.00000 0.02555 0.02644 1.59796 A16 1.92786 0.02032 0.00000 0.01232 0.01238 1.94024 A17 1.84069 -0.00145 0.00000 -0.00895 -0.00941 1.83128 A18 2.26670 -0.03819 0.00000 -0.02611 -0.02635 2.24035 A19 1.90968 0.00190 0.00000 -0.00390 -0.00439 1.90529 A20 1.92894 -0.00288 0.00000 0.00288 0.00318 1.93212 A21 1.92076 0.00122 0.00000 -0.00286 -0.00286 1.91789 A22 1.90899 0.00591 0.00000 0.00325 0.00358 1.91258 A23 1.92147 -0.00528 0.00000 0.00221 0.00215 1.92362 A24 1.87377 -0.00094 0.00000 -0.00144 -0.00152 1.87226 A25 1.92227 0.01315 0.00000 0.01587 0.01479 1.93706 A26 1.94982 0.01845 0.00000 0.03605 0.03597 1.98579 A27 1.93079 -0.00045 0.00000 0.01009 0.00896 1.93974 A28 1.92364 0.02495 0.00000 0.00420 0.00437 1.92801 A29 1.94336 0.00956 0.00000 0.03472 0.03457 1.97793 A30 1.91985 -0.00356 0.00000 -0.00154 -0.00226 1.91759 A31 1.91810 -0.00712 0.00000 -0.01075 -0.01081 1.90729 A32 1.82713 0.00822 0.00000 0.02864 0.02828 1.85541 A33 1.91056 -0.00682 0.00000 -0.02377 -0.02414 1.88642 A34 2.00166 -0.00714 0.00000 -0.02437 -0.02418 1.97748 A35 1.94931 0.00553 0.00000 0.01690 0.01706 1.96637 A36 1.83613 -0.00390 0.00000 -0.00213 -0.00180 1.83434 A37 1.93568 0.00485 0.00000 0.00813 0.00755 1.94323 A38 1.78269 -0.00024 0.00000 -0.02670 -0.02749 1.75520 A39 1.55757 0.00111 0.00000 -0.04583 -0.04495 1.51262 A40 2.31535 -0.00472 0.00000 0.00162 0.00212 2.31746 A41 1.96954 0.01039 0.00000 0.03135 0.02992 1.99946 A42 1.85876 -0.00346 0.00000 0.00889 0.00889 1.86765 A43 1.96159 0.00064 0.00000 0.03202 0.03093 1.99252 A44 1.90275 0.00636 0.00000 0.00074 0.00063 1.90338 A45 2.12336 -0.02202 0.00000 -0.02320 -0.02317 2.10019 A46 2.25702 0.01567 0.00000 0.02234 0.02236 2.27939 A47 1.90882 0.00806 0.00000 0.00300 0.00271 1.91153 A48 2.12623 -0.02251 0.00000 -0.01739 -0.01725 2.10898 A49 2.24812 0.01446 0.00000 0.01441 0.01455 2.26267 D1 -3.11333 0.00266 0.00000 0.03046 0.03007 -3.08326 D2 0.99273 -0.00812 0.00000 -0.05231 -0.05307 0.93966 D3 -1.34259 0.02664 0.00000 0.01781 0.01767 -1.32493 D4 -0.97779 0.00125 0.00000 0.05085 0.05073 -0.92706 D5 3.12827 -0.00953 0.00000 -0.03191 -0.03241 3.09586 D6 0.79295 0.02523 0.00000 0.03821 0.03832 0.83127 D7 1.06254 -0.00049 0.00000 0.03988 0.03979 1.10233 D8 -1.11459 -0.01127 0.00000 -0.04289 -0.04334 -1.15793 D9 2.83327 0.02348 0.00000 0.02723 0.02739 2.86066 D10 0.03832 -0.00535 0.00000 0.03543 0.03509 0.07341 D11 2.14147 0.00138 0.00000 0.03876 0.03870 2.18017 D12 -2.07512 -0.00080 0.00000 0.03699 0.03701 -2.03811 D13 -2.08273 -0.00911 0.00000 0.02033 0.01994 -2.06280 D14 0.02041 -0.00238 0.00000 0.02367 0.02355 0.04396 D15 2.08702 -0.00456 0.00000 0.02189 0.02186 2.10887 D16 2.13534 -0.00368 0.00000 0.02360 0.02326 2.15860 D17 -2.04470 0.00305 0.00000 0.02694 0.02688 -2.01782 D18 0.02191 0.00087 0.00000 0.02517 0.02518 0.04709 D19 -1.01328 -0.00735 0.00000 0.02878 0.02967 -0.98361 D20 3.13434 -0.02673 0.00000 0.00409 0.00484 3.13918 D21 3.11515 -0.00319 0.00000 -0.03342 -0.03452 3.08063 D22 0.97958 -0.02257 0.00000 -0.05812 -0.05934 0.92024 D23 0.56543 0.02386 0.00000 0.00361 0.00350 0.56893 D24 -1.57014 0.00448 0.00000 -0.02109 -0.02133 -1.59146 D25 1.57006 -0.01182 0.00000 0.00913 0.00954 1.57960 D26 -2.73699 -0.00093 0.00000 0.02874 0.02958 -2.70740 D27 -0.63583 -0.00130 0.00000 0.02766 0.02833 -0.60750 D28 -2.83897 -0.00360 0.00000 0.01241 0.01176 -2.82721 D29 -0.86284 0.00729 0.00000 0.03202 0.03181 -0.83103 D30 1.23832 0.00692 0.00000 0.03094 0.03056 1.26888 D31 -0.26201 -0.02406 0.00000 -0.00989 -0.01008 -0.27209 D32 1.71413 -0.01317 0.00000 0.00972 0.00997 1.72410 D33 -2.46790 -0.01354 0.00000 0.00864 0.00872 -2.45918 D34 -3.13404 0.00104 0.00000 0.00775 0.00810 -3.12593 D35 1.03388 -0.00029 0.00000 0.00461 0.00470 1.03858 D36 -1.02103 0.00043 0.00000 0.00311 0.00312 -1.01792 D37 -1.02346 0.01129 0.00000 0.02427 0.02450 -0.99897 D38 -3.13873 0.00996 0.00000 0.02112 0.02109 -3.11764 D39 1.08954 0.01068 0.00000 0.01963 0.01951 1.10905 D40 1.29061 -0.01493 0.00000 0.00751 0.00790 1.29851 D41 -0.82465 -0.01626 0.00000 0.00437 0.00449 -0.82016 D42 -2.87957 -0.01554 0.00000 0.00287 0.00291 -2.87665 D43 -3.10605 0.02514 0.00000 0.02025 0.02058 -3.08547 D44 1.02408 0.00333 0.00000 -0.02939 -0.02955 0.99453 D45 -1.00172 0.02014 0.00000 0.03012 0.03034 -0.97138 D46 3.12841 -0.00167 0.00000 -0.01952 -0.01978 3.10862 D47 1.32013 -0.00150 0.00000 -0.00160 -0.00159 1.31854 D48 -0.83293 -0.02330 0.00000 -0.05124 -0.05172 -0.88465 D49 -0.90168 0.00844 0.00000 0.03106 0.03107 -0.87061 D50 -2.99357 0.00081 0.00000 0.00723 0.00778 -2.98578 D51 1.10129 0.00531 0.00000 0.03425 0.03403 1.13532 D52 -2.83323 -0.00113 0.00000 0.02292 0.02282 -2.81042 D53 1.35806 -0.00877 0.00000 -0.00091 -0.00047 1.35759 D54 -0.83027 -0.00427 0.00000 0.02611 0.02578 -0.80449 D55 1.09869 0.01121 0.00000 0.04569 0.04514 1.14383 D56 -0.99320 0.00357 0.00000 0.02186 0.02185 -0.97134 D57 3.10166 0.00807 0.00000 0.04887 0.04810 -3.13343 D58 -0.00233 0.00286 0.00000 0.00455 0.00468 0.00235 D59 2.14703 0.02936 0.00000 0.05014 0.05014 2.19716 D60 -2.15056 -0.02683 0.00000 -0.04871 -0.04887 -2.19943 D61 -0.00120 -0.00033 0.00000 -0.00312 -0.00341 -0.00461 D62 -0.01365 -0.00436 0.00000 -0.01505 -0.01521 -0.02886 D63 3.11759 -0.00392 0.00000 -0.02587 -0.02579 3.09180 D64 0.00228 0.00357 0.00000 0.01070 0.01083 0.01311 D65 -3.13610 0.00165 0.00000 0.00638 0.00663 -3.12947 D66 -0.37744 0.00153 0.00000 -0.01034 -0.01058 -0.38802 D67 -2.02427 -0.00218 0.00000 0.04462 0.04524 -1.97903 D68 2.09869 -0.00717 0.00000 -0.02195 -0.02193 2.07675 D69 1.68832 0.00111 0.00000 -0.01301 -0.01324 1.67508 D70 0.04149 -0.00260 0.00000 0.04195 0.04257 0.08407 D71 -2.11874 -0.00759 0.00000 -0.02463 -0.02460 -2.14334 D72 -2.49351 0.00758 0.00000 0.00475 0.00435 -2.48915 D73 2.14286 0.00387 0.00000 0.05971 0.06017 2.20302 D74 -0.01738 -0.00112 0.00000 -0.00686 -0.00700 -0.02438 D75 -1.98783 -0.00521 0.00000 -0.02298 -0.02278 -2.01062 D76 1.15027 -0.00321 0.00000 -0.01835 -0.01819 1.13208 D77 0.00988 -0.00133 0.00000 -0.00198 -0.00204 0.00784 D78 -3.13520 0.00067 0.00000 0.00265 0.00256 -3.13264 D79 2.12021 0.00559 0.00000 0.02146 0.02165 2.14186 D80 -1.02488 0.00759 0.00000 0.02610 0.02625 -0.99863 D81 2.19834 -0.00629 0.00000 -0.01803 -0.01848 2.17986 D82 -0.93186 -0.00648 0.00000 -0.00575 -0.00608 -0.93794 D83 0.01957 0.00345 0.00000 0.01364 0.01392 0.03349 D84 -3.11063 0.00326 0.00000 0.02591 0.02632 -3.08431 D85 -2.14559 -0.00757 0.00000 -0.05226 -0.05238 -2.19797 D86 1.00740 -0.00776 0.00000 -0.03998 -0.03998 0.96741 Item Value Threshold Converged? Maximum Force 0.088136 0.000450 NO RMS Force 0.016582 0.000300 NO Maximum Displacement 0.142624 0.001800 NO RMS Displacement 0.037699 0.001200 NO Predicted change in Energy=-3.223121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031658 1.117168 1.163290 2 6 0 0.472262 0.963698 1.190710 3 6 0 -0.179622 3.443094 0.909672 4 6 0 -1.436417 2.585304 1.059534 5 1 0 -1.452108 0.515998 0.316148 6 1 0 -1.446097 0.682133 2.113142 7 1 0 -2.109754 2.749113 0.179807 8 1 0 -2.005263 2.889086 1.974622 9 1 0 -0.459897 4.523141 0.848834 10 1 0 0.752666 -0.112998 1.205685 11 6 0 0.707227 3.186397 2.062384 12 1 0 1.612803 3.836897 2.022468 13 6 0 1.079186 1.763082 2.223735 14 1 0 2.189385 1.663628 2.264239 15 8 0 -1.779708 2.220634 -2.354192 16 6 0 0.050063 2.876532 -0.949256 17 6 0 -0.040553 1.405126 -0.947741 18 1 0 1.039103 3.245030 -1.303117 19 1 0 0.898400 0.887028 -1.212496 20 6 0 -1.211360 1.036191 -1.813057 21 8 0 -1.702219 -0.055102 -2.064766 22 6 0 -1.074559 3.342302 -1.864291 23 8 0 -1.397839 4.476124 -2.187948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511978 0.000000 3 C 2.490023 2.579019 0.000000 4 C 1.526439 2.507960 1.528985 0.000000 5 H 1.120640 2.160669 3.246441 2.198839 0.000000 6 H 1.123937 2.147151 3.267293 2.175372 1.804668 7 H 2.189240 3.297944 2.177090 1.119881 2.331927 8 H 2.178499 3.234156 2.184950 1.119489 2.947552 9 H 3.467916 3.695326 1.117479 2.180183 4.162383 10 H 2.167698 1.112711 3.688167 3.477683 2.459256 11 C 2.848473 2.399044 1.476868 2.441768 3.852674 12 H 3.889509 3.201239 2.146202 3.433871 4.830484 13 C 2.448961 1.440317 2.476650 2.891310 3.406106 14 H 3.447582 2.142633 3.257843 3.930298 4.286325 15 O 3.761634 4.383786 3.835034 3.450268 3.184936 16 C 2.954375 2.901144 1.956875 2.515884 3.070812 17 C 2.349822 2.242947 2.760912 2.714849 2.092953 18 H 3.859923 3.427091 2.533961 3.485048 4.034323 19 H 3.069600 2.441899 3.492736 3.673912 2.828304 20 C 2.982866 3.444191 3.777687 3.271418 2.205010 21 O 3.499174 4.045299 4.837660 4.099225 2.461191 22 C 3.757567 4.169345 2.916495 3.041831 3.589547 23 O 4.758936 5.220128 3.485176 3.758035 4.685727 6 7 8 9 10 6 H 0.000000 7 H 2.906997 0.000000 8 H 2.280898 1.803295 0.000000 9 H 4.162260 2.513325 2.515092 0.000000 10 H 2.508040 4.175829 4.148487 4.805356 0.000000 11 C 3.303138 3.416240 2.730146 2.149830 3.409106 12 H 4.395182 4.293728 3.740459 2.478796 4.124154 13 C 2.749134 3.913979 3.292987 3.446310 2.159333 14 H 3.768672 4.899564 4.379577 4.147154 2.518154 15 O 4.736597 2.609477 4.385924 4.159665 4.952926 16 C 4.053661 2.440457 3.574015 2.490886 3.751628 17 C 3.444892 2.712795 3.821312 3.622920 2.751571 18 H 4.941203 3.515722 4.487587 2.917442 4.201487 19 H 4.074128 3.801955 4.753653 4.394926 2.620857 20 C 3.949113 2.777179 4.290689 4.450751 3.780322 21 O 4.250180 3.614943 5.007668 5.567113 4.089703 22 C 4.799429 2.366821 3.976037 3.022125 4.970172 23 O 5.735510 3.015901 4.496070 3.178677 6.099300 11 12 13 14 15 11 C 0.000000 12 H 1.115711 0.000000 13 C 1.479936 2.150805 0.000000 14 H 2.134563 2.261416 1.115380 0.000000 15 O 5.159814 5.768586 5.416644 6.115051 0.000000 16 C 3.098041 3.492220 3.516637 4.046527 2.398355 17 C 3.576724 4.179622 3.382337 3.918707 2.380717 18 H 3.382333 3.426216 3.825763 4.068171 3.178024 19 H 4.006056 4.435887 3.550752 3.789121 3.202223 20 C 4.829431 5.525495 4.697942 5.346314 1.420828 21 O 5.774610 6.545419 5.425242 6.069506 2.295375 22 C 4.314840 4.751150 4.883084 5.524132 1.412578 23 O 4.915284 5.215378 5.741009 6.371834 2.293621 16 17 18 19 20 16 C 0.000000 17 C 1.474194 0.000000 18 H 1.113197 2.162682 0.000000 19 H 2.178784 1.104606 2.363934 0.000000 20 C 2.392529 1.501890 3.194306 2.198638 0.000000 21 O 3.592956 2.478134 4.357273 2.894338 1.222792 22 C 1.522828 2.379471 2.189051 3.216485 2.310734 23 O 2.487865 3.579297 2.870053 4.371022 3.465322 21 22 23 21 O 0.000000 22 C 3.460709 0.000000 23 O 4.543108 1.222626 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 1.127802 -1.105376 0.944902 2 6 0 1.800224 -1.165350 -0.407995 3 6 0 1.237287 1.272971 0.215727 4 6 0 0.842992 0.336230 1.358025 5 1 0 0.189340 -1.717419 0.921954 6 1 0 1.812678 -1.581069 1.698491 7 1 0 -0.242506 0.472373 1.597384 8 1 0 1.421463 0.588784 2.282603 9 1 0 1.049264 2.334334 0.510538 10 1 0 1.946849 -2.222601 -0.722398 11 6 0 2.662082 1.052897 -0.104689 12 1 0 3.007272 1.759088 -0.896490 13 6 0 2.984287 -0.346980 -0.460697 14 1 0 3.498806 -0.377780 -1.449835 15 8 0 -2.382783 0.007582 0.178739 16 6 0 -0.336041 0.752727 -0.825111 17 6 0 -0.356256 -0.721288 -0.836027 18 1 0 -0.235184 1.187906 -1.844745 19 1 0 -0.186000 -1.175460 -1.828446 20 6 0 -1.636103 -1.147993 -0.176037 21 8 0 -2.061344 -2.263403 0.089016 22 6 0 -1.650784 1.162694 -0.175199 23 8 0 -2.095238 2.279402 0.048938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3391275 0.7444044 0.5615315 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4242344809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005029 -0.000509 -0.004177 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.114393799434 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0024 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 -0.006958228 -0.000971023 0.014887999 2 6 -0.047341295 -0.026930915 0.061201392 3 6 -0.044086348 0.002252274 0.033737574 4 6 0.005102500 -0.001111530 0.000819440 5 1 -0.009245826 -0.005372124 0.010368157 6 1 -0.001610759 0.000385824 0.000795891 7 1 -0.003808686 -0.000932057 0.002175656 8 1 0.000555919 0.000859033 0.000598936 9 1 0.007998025 -0.003838892 -0.012489603 10 1 0.008696964 0.007197847 -0.017166670 11 6 0.046177924 -0.072508073 -0.085792989 12 1 -0.013774680 0.009700550 0.028072097 13 6 0.004368860 0.080296812 -0.100984303 14 1 -0.008556072 -0.011025978 0.029631565 15 8 0.006318825 -0.000896994 0.002651299 16 6 0.013205488 -0.024913266 0.007138366 17 6 0.048653438 0.043866233 -0.034328831 18 1 -0.003708106 0.008638653 0.014738902 19 1 -0.004271070 -0.007746156 0.009105410 20 6 0.002983541 0.006003966 0.023444919 21 8 -0.002024685 0.015935252 -0.008093368 22 6 0.006016190 -0.001640724 0.024564285 23 8 -0.004691917 -0.017248712 -0.005076123 ------------------------------------------------------------------- Cartesian Forces: Max 0.100984303 RMS 0.027792478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063027372 RMS 0.013034793 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 --- -0.08482 -0.00866 0.00189 0.00578 0.00623 Eigenvalues --- 0.00849 0.01216 0.01277 0.01781 0.02236 Eigenvalues --- 0.02314 0.02537 0.02656 0.02911 0.03068 Eigenvalues --- 0.03343 0.03599 0.03788 0.03997 0.04066 Eigenvalues --- 0.04188 0.04455 0.04746 0.04988 0.05313 Eigenvalues --- 0.05501 0.06471 0.07070 0.07234 0.07463 Eigenvalues --- 0.07675 0.08423 0.09387 0.10798 0.11819 Eigenvalues --- 0.12999 0.14944 0.17055 0.17575 0.22019 Eigenvalues --- 0.24181 0.25964 0.26070 0.28225 0.29965 Eigenvalues --- 0.31181 0.31251 0.31838 0.32190 0.32292 Eigenvalues --- 0.32447 0.33130 0.33354 0.33672 0.34104 Eigenvalues --- 0.36068 0.37709 0.37954 0.45367 0.47426 Eigenvalues --- 0.56021 1.10488 1.11249 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 A15 1 0.60659 0.56912 0.14854 -0.13801 -0.12590 D67 R6 R19 D73 R10 1 0.12251 -0.12123 -0.12077 0.10923 -0.10225 RFO step: Lambda0=2.061603240D-02 Lambda=-1.04373337D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02632510 RMS(Int)= 0.00161285 Iteration 2 RMS(Cart)= 0.00254653 RMS(Int)= 0.00067650 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00067650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85722 0.01316 0.00000 0.00018 -0.00039 2.85683 R2 2.88455 -0.00040 0.00000 0.00198 0.00137 2.88592 R3 2.11770 -0.00149 0.00000 -0.00117 -0.00117 2.11653 R4 2.12393 0.00112 0.00000 0.00085 0.00085 2.12479 R5 2.10272 -0.00500 0.00000 -0.00415 -0.00415 2.09857 R6 2.72180 -0.03439 0.00000 -0.04850 -0.04828 2.67353 R7 4.23856 -0.00707 0.00000 0.02510 0.02490 4.26345 R8 2.88936 0.00317 0.00000 -0.01925 -0.01910 2.87026 R9 2.11173 -0.00504 0.00000 -0.00752 -0.00752 2.10421 R10 2.79088 -0.04219 0.00000 -0.08323 -0.08250 2.70838 R11 3.69796 -0.02908 0.00000 0.21184 0.21162 3.90958 R12 2.11627 0.00044 0.00000 0.00018 0.00018 2.11645 R13 2.11553 0.00044 0.00000 0.00330 0.00330 2.11882 R14 2.10839 -0.00653 0.00000 -0.00348 -0.00348 2.10491 R15 2.79667 -0.06303 0.00000 -0.03908 -0.03788 2.75879 R16 2.10776 -0.00646 0.00000 -0.00383 -0.00383 2.10393 R17 2.68498 -0.02078 0.00000 -0.01209 -0.01211 2.67286 R18 2.66939 -0.01981 0.00000 -0.00455 -0.00431 2.66508 R19 2.78582 -0.02032 0.00000 -0.05109 -0.05165 2.73417 R20 2.10364 -0.00512 0.00000 -0.00957 -0.00957 2.09406 R21 2.87773 -0.01519 0.00000 -0.02128 -0.02110 2.85662 R22 2.08740 -0.00218 0.00000 -0.00286 -0.00286 2.08454 R23 2.83816 -0.01213 0.00000 -0.00566 -0.00592 2.83224 R24 2.31074 -0.01174 0.00000 -0.00196 -0.00196 2.30878 R25 2.31043 -0.01341 0.00000 -0.00250 -0.00250 2.30792 A1 1.94186 -0.00682 0.00000 0.00093 -0.00044 1.94142 A2 1.90969 0.00646 0.00000 0.00727 0.00796 1.91765 A3 1.88826 0.00234 0.00000 0.00003 0.00016 1.88842 A4 1.94453 -0.00040 0.00000 0.00085 0.00130 1.94583 A5 1.90916 0.00361 0.00000 -0.00424 -0.00393 1.90523 A6 1.86802 -0.00502 0.00000 -0.00513 -0.00534 1.86269 A7 1.92743 0.00004 0.00000 0.00275 0.00236 1.92978 A8 1.95607 -0.01701 0.00000 0.01716 0.01721 1.97327 A9 1.30292 0.03812 0.00000 0.02953 0.03159 1.33451 A10 2.00556 0.01953 0.00000 0.02555 0.02456 2.03012 A11 1.83474 0.00518 0.00000 -0.00524 -0.00617 1.82857 A12 2.30624 -0.03929 0.00000 -0.05816 -0.05937 2.24688 A13 1.91920 -0.00291 0.00000 0.01903 0.01686 1.93606 A14 1.89608 -0.01130 0.00000 0.04605 0.04494 1.94102 A15 1.59796 0.03601 0.00000 -0.01509 -0.01342 1.58454 A16 1.94024 0.01619 0.00000 0.04469 0.04221 1.98245 A17 1.83128 -0.00155 0.00000 -0.01887 -0.01869 1.81259 A18 2.24035 -0.03263 0.00000 -0.07324 -0.07386 2.16650 A19 1.90529 0.00321 0.00000 0.01552 0.01491 1.92020 A20 1.93212 -0.00285 0.00000 0.00066 0.00107 1.93320 A21 1.91789 0.00056 0.00000 -0.00801 -0.00816 1.90973 A22 1.91258 0.00440 0.00000 0.00571 0.00551 1.91809 A23 1.92362 -0.00507 0.00000 -0.01456 -0.01406 1.90956 A24 1.87226 -0.00038 0.00000 0.00018 0.00010 1.87236 A25 1.93706 0.01095 0.00000 0.03382 0.03314 1.97020 A26 1.98579 0.01435 0.00000 0.01046 0.01023 1.99602 A27 1.93974 0.00049 0.00000 0.00849 0.00745 1.94719 A28 1.92801 0.01989 0.00000 0.03891 0.03765 1.96566 A29 1.97793 0.00885 0.00000 0.02020 0.01901 1.99694 A30 1.91759 -0.00200 0.00000 0.01803 0.01672 1.93430 A31 1.90729 -0.00534 0.00000 -0.01089 -0.01095 1.89634 A32 1.85541 0.00672 0.00000 -0.01615 -0.01676 1.83865 A33 1.88642 -0.00634 0.00000 -0.03593 -0.03580 1.85062 A34 1.97748 -0.00795 0.00000 -0.02245 -0.02141 1.95607 A35 1.96637 0.00559 0.00000 0.03528 0.03460 2.00097 A36 1.83434 -0.00217 0.00000 0.01198 0.01148 1.84582 A37 1.94323 0.00454 0.00000 0.02776 0.02640 1.96964 A38 1.75520 0.00010 0.00000 0.02598 0.02535 1.78055 A39 1.51262 -0.00046 0.00000 -0.01187 -0.01172 1.50090 A40 2.31746 -0.00528 0.00000 -0.03886 -0.03914 2.27833 A41 1.99946 0.00991 0.00000 0.02332 0.02287 2.02233 A42 1.86765 -0.00277 0.00000 -0.00177 -0.00095 1.86670 A43 1.99252 0.00140 0.00000 0.00895 0.00814 2.00067 A44 1.90338 0.00474 0.00000 0.00234 0.00184 1.90522 A45 2.10019 -0.01760 0.00000 -0.01874 -0.01849 2.08169 A46 2.27939 0.01286 0.00000 0.01644 0.01669 2.29608 A47 1.91153 0.00541 0.00000 -0.00178 -0.00163 1.90990 A48 2.10898 -0.01740 0.00000 -0.02257 -0.02264 2.08634 A49 2.26267 0.01199 0.00000 0.02435 0.02427 2.28694 D1 -3.08326 0.00275 0.00000 0.00289 0.00261 -3.08065 D2 0.93966 -0.00983 0.00000 -0.04800 -0.04808 0.89159 D3 -1.32493 0.02084 0.00000 0.00628 0.00594 -1.31898 D4 -0.92706 0.00212 0.00000 0.00970 0.00958 -0.91748 D5 3.09586 -0.01046 0.00000 -0.04120 -0.04111 3.05475 D6 0.83127 0.02021 0.00000 0.01308 0.01291 0.84418 D7 1.10233 0.00093 0.00000 0.00754 0.00762 1.10995 D8 -1.15793 -0.01164 0.00000 -0.04335 -0.04307 -1.20100 D9 2.86066 0.01902 0.00000 0.01092 0.01095 2.87161 D10 0.07341 -0.00417 0.00000 -0.03406 -0.03354 0.03987 D11 2.18017 0.00157 0.00000 -0.01654 -0.01615 2.16402 D12 -2.03811 -0.00030 0.00000 -0.02091 -0.02044 -2.05855 D13 -2.06280 -0.00735 0.00000 -0.04468 -0.04442 -2.10721 D14 0.04396 -0.00161 0.00000 -0.02716 -0.02703 0.01694 D15 2.10887 -0.00348 0.00000 -0.03153 -0.03132 2.07756 D16 2.15860 -0.00319 0.00000 -0.03618 -0.03615 2.12245 D17 -2.01782 0.00255 0.00000 -0.01866 -0.01876 -2.03658 D18 0.04709 0.00068 0.00000 -0.02304 -0.02305 0.02404 D19 -0.98361 -0.00196 0.00000 0.05336 0.05435 -0.92926 D20 3.13918 -0.02115 0.00000 -0.01516 -0.01492 3.12427 D21 3.08063 -0.00369 0.00000 0.01227 0.01248 3.09311 D22 0.92024 -0.02288 0.00000 -0.05625 -0.05679 0.86345 D23 0.56893 0.02100 0.00000 0.08757 0.08795 0.65688 D24 -1.59146 0.00181 0.00000 0.01905 0.01868 -1.57278 D25 1.57960 -0.00993 0.00000 -0.01268 -0.01278 1.56682 D26 -2.70740 0.00007 0.00000 0.00946 0.00889 -2.69852 D27 -0.60750 -0.00088 0.00000 -0.00836 -0.00831 -0.61581 D28 -2.82721 -0.00344 0.00000 -0.00291 -0.00292 -2.83013 D29 -0.83103 0.00656 0.00000 0.01923 0.01875 -0.81228 D30 1.26888 0.00561 0.00000 0.00142 0.00155 1.27043 D31 -0.27209 -0.02085 0.00000 -0.06273 -0.06116 -0.33325 D32 1.72410 -0.01085 0.00000 -0.04059 -0.03950 1.68460 D33 -2.45918 -0.01180 0.00000 -0.05840 -0.05669 -2.51587 D34 -3.12593 -0.00007 0.00000 -0.02794 -0.02766 3.12959 D35 1.03858 -0.00132 0.00000 -0.04208 -0.04212 0.99646 D36 -1.01792 -0.00050 0.00000 -0.03706 -0.03717 -1.05508 D37 -0.99897 0.01088 0.00000 0.06836 0.06964 -0.92933 D38 -3.11764 0.00963 0.00000 0.05422 0.05518 -3.06245 D39 1.10905 0.01045 0.00000 0.05924 0.06013 1.16919 D40 1.29851 -0.01194 0.00000 -0.00445 -0.00444 1.29407 D41 -0.82016 -0.01319 0.00000 -0.01859 -0.01889 -0.83905 D42 -2.87665 -0.01236 0.00000 -0.01357 -0.01394 -2.89060 D43 -3.08547 0.02029 0.00000 0.00037 -0.00070 -3.08617 D44 0.99453 -0.00089 0.00000 -0.04744 -0.04873 0.94579 D45 -0.97138 0.01943 0.00000 0.08229 0.08401 -0.88737 D46 3.10862 -0.00176 0.00000 0.03448 0.03598 -3.13858 D47 1.31854 -0.00017 0.00000 0.02287 0.02295 1.34149 D48 -0.88465 -0.02136 0.00000 -0.02495 -0.02508 -0.90973 D49 -0.87061 0.00702 0.00000 -0.00106 -0.00205 -0.87266 D50 -2.98578 0.00008 0.00000 -0.01436 -0.01488 -3.00066 D51 1.13532 0.00435 0.00000 -0.00819 -0.00903 1.12628 D52 -2.81042 -0.00040 0.00000 -0.01395 -0.01347 -2.82389 D53 1.35759 -0.00734 0.00000 -0.02725 -0.02630 1.33129 D54 -0.80449 -0.00307 0.00000 -0.02108 -0.02045 -0.82494 D55 1.14383 0.01067 0.00000 0.01741 0.01713 1.16096 D56 -0.97134 0.00372 0.00000 0.00411 0.00429 -0.96705 D57 -3.13343 0.00800 0.00000 0.01028 0.01014 -3.12329 D58 0.00235 0.00193 0.00000 -0.00555 -0.00622 -0.00387 D59 2.19716 0.02606 0.00000 0.06116 0.06124 2.25840 D60 -2.19943 -0.02481 0.00000 -0.06677 -0.06714 -2.26657 D61 -0.00461 -0.00067 0.00000 -0.00006 0.00031 -0.00430 D62 -0.02886 -0.00424 0.00000 -0.00976 -0.00978 -0.03865 D63 3.09180 -0.00384 0.00000 -0.00757 -0.00771 3.08409 D64 0.01311 0.00349 0.00000 0.01405 0.01419 0.02730 D65 -3.12947 0.00226 0.00000 0.01740 0.01743 -3.11204 D66 -0.38802 0.00035 0.00000 0.00956 0.01083 -0.37719 D67 -1.97903 -0.00112 0.00000 0.00628 0.00716 -1.97187 D68 2.07675 -0.00805 0.00000 -0.02136 -0.02043 2.05633 D69 1.67508 -0.00002 0.00000 -0.02477 -0.02472 1.65036 D70 0.08407 -0.00150 0.00000 -0.02805 -0.02839 0.05568 D71 -2.14334 -0.00842 0.00000 -0.05569 -0.05597 -2.19931 D72 -2.48915 0.00731 0.00000 0.03722 0.03781 -2.45134 D73 2.20302 0.00584 0.00000 0.03394 0.03415 2.23717 D74 -0.02438 -0.00108 0.00000 0.00630 0.00656 -0.01782 D75 -2.01062 -0.00407 0.00000 0.01097 0.01106 -1.99956 D76 1.13208 -0.00268 0.00000 0.00728 0.00735 1.13943 D77 0.00784 -0.00135 0.00000 -0.01250 -0.01285 -0.00501 D78 -3.13264 0.00005 0.00000 -0.01620 -0.01656 3.13398 D79 2.14186 0.00664 0.00000 0.05360 0.05392 2.19578 D80 -0.99863 0.00803 0.00000 0.04990 0.05022 -0.94842 D81 2.17986 -0.00515 0.00000 0.00541 0.00513 2.18499 D82 -0.93794 -0.00511 0.00000 0.00351 0.00332 -0.93462 D83 0.03349 0.00339 0.00000 0.00183 0.00175 0.03524 D84 -3.08431 0.00344 0.00000 -0.00007 -0.00006 -3.08437 D85 -2.19797 -0.00849 0.00000 -0.03412 -0.03415 -2.23212 D86 0.96741 -0.00844 0.00000 -0.03602 -0.03596 0.93145 Item Value Threshold Converged? Maximum Force 0.063027 0.000450 NO RMS Force 0.013035 0.000300 NO Maximum Displacement 0.126463 0.001800 NO RMS Displacement 0.027939 0.001200 NO Predicted change in Energy=-3.118284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051870 1.119238 1.179831 2 6 0 0.450957 0.955613 1.193557 3 6 0 -0.204244 3.457525 0.976593 4 6 0 -1.447157 2.591350 1.085685 5 1 0 -1.492270 0.521736 0.341090 6 1 0 -1.460828 0.687587 2.134126 7 1 0 -2.113480 2.767881 0.202964 8 1 0 -2.024404 2.881681 2.002013 9 1 0 -0.475781 4.534287 0.894563 10 1 0 0.726249 -0.120226 1.198878 11 6 0 0.717548 3.177798 2.037795 12 1 0 1.614869 3.837415 2.017223 13 6 0 1.088376 1.770933 2.158193 14 1 0 2.194938 1.655376 2.199631 15 8 0 -1.758352 2.204341 -2.368126 16 6 0 0.071041 2.865115 -0.986428 17 6 0 -0.009970 1.420674 -0.965460 18 1 0 1.056832 3.268286 -1.292406 19 1 0 0.924019 0.882750 -1.200225 20 6 0 -1.182770 1.036336 -1.815814 21 8 0 -1.683809 -0.050413 -2.062019 22 6 0 -1.055667 3.326504 -1.882399 23 8 0 -1.410186 4.447819 -2.211861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511771 0.000000 3 C 2.495468 2.595366 0.000000 4 C 1.527164 2.508009 1.518878 0.000000 5 H 1.120021 2.165890 3.268291 2.199945 0.000000 6 H 1.124388 2.147424 3.254449 2.173415 1.800964 7 H 2.190732 3.292708 2.172393 1.119975 2.334555 8 H 2.174400 3.238944 2.167041 1.121233 2.934480 9 H 3.475028 3.708794 1.113498 2.180620 4.176140 10 H 2.167566 1.110515 3.703448 3.476946 2.463684 11 C 2.846860 2.392053 1.433212 2.436469 3.849256 12 H 3.898873 3.215261 2.129882 3.434595 4.843290 13 C 2.441834 1.414769 2.431385 2.872679 3.394420 14 H 3.445171 2.131507 3.240314 3.921962 4.281918 15 O 3.776845 4.373323 3.895236 3.489330 3.200283 16 C 3.000282 2.922819 2.068860 2.583316 3.114109 17 C 2.403891 2.256123 2.821005 2.764630 2.170801 18 H 3.895766 3.448993 2.602783 3.519022 4.087758 19 H 3.102375 2.441166 3.555416 3.710414 2.888674 20 C 2.999649 3.425185 3.823246 3.302524 2.238937 21 O 3.503858 4.020956 4.871129 4.116182 2.477695 22 C 3.774824 4.165639 2.985955 3.082732 3.605725 23 O 4.765650 5.220751 3.549820 3.784396 4.683848 6 7 8 9 10 6 H 0.000000 7 H 2.912553 0.000000 8 H 2.269168 1.804844 0.000000 9 H 4.159800 2.506104 2.521068 0.000000 10 H 2.512082 4.170979 4.150009 4.816843 0.000000 11 C 3.309948 3.398434 2.758128 2.138007 3.403061 12 H 4.403975 4.282058 3.762708 2.473219 4.137906 13 C 2.769956 3.881843 3.308710 3.417524 2.151256 14 H 3.782265 4.877173 4.398378 4.138125 2.512234 15 O 4.760182 2.655974 4.430314 4.209367 4.929540 16 C 4.101964 2.489224 3.649924 2.573572 3.757276 17 C 3.499977 2.757704 3.872774 3.656672 2.756946 18 H 4.973906 3.540821 4.527325 2.955418 4.218743 19 H 4.104081 3.840450 4.789912 4.436361 2.607829 20 C 3.975043 2.817789 4.323130 4.481254 3.751047 21 O 4.266380 3.641091 5.022901 5.587502 4.055453 22 C 4.822916 2.404115 4.028024 3.083266 4.954740 23 O 5.747132 3.024599 4.537267 3.245068 6.088065 11 12 13 14 15 11 C 0.000000 12 H 1.113868 0.000000 13 C 1.459890 2.137151 0.000000 14 H 2.127591 2.265182 1.113351 0.000000 15 O 5.146828 5.768608 5.364631 6.065828 0.000000 16 C 3.108322 3.514355 3.481500 4.015642 2.385873 17 C 3.554758 4.168589 3.329602 3.864519 2.374541 18 H 3.348662 3.404256 3.761608 4.011370 3.195999 19 H 3.974249 4.422589 3.477765 3.710958 3.210250 20 C 4.800768 5.510445 4.635781 5.283552 1.414418 21 O 5.744244 6.529678 5.367727 6.009664 2.276659 22 C 4.305152 4.753930 4.831471 5.479241 1.410300 23 O 4.919328 5.235333 5.701395 6.344756 2.275705 16 17 18 19 20 16 C 0.000000 17 C 1.446863 0.000000 18 H 1.108130 2.158386 0.000000 19 H 2.168652 1.103092 2.391008 0.000000 20 C 2.367353 1.498759 3.204899 2.200250 0.000000 21 O 3.568851 2.483602 4.372320 2.900732 1.221753 22 C 1.511660 2.359332 2.194114 3.218144 2.294659 23 O 2.490115 3.560580 2.884939 4.379685 3.441917 21 22 23 21 O 0.000000 22 C 3.439534 0.000000 23 O 4.509037 1.221301 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 1.141718 -1.103104 0.970443 2 6 0 1.790265 -1.178544 -0.393062 3 6 0 1.295932 1.284159 0.260123 4 6 0 0.877106 0.344759 1.377756 5 1 0 0.200488 -1.710119 0.978477 6 1 0 1.837568 -1.575199 1.716880 7 1 0 -0.205889 0.497866 1.618639 8 1 0 1.461418 0.584104 2.304286 9 1 0 1.097879 2.344454 0.536578 10 1 0 1.920368 -2.236309 -0.705233 11 6 0 2.649465 1.039800 -0.142785 12 1 0 3.004289 1.751164 -0.923018 13 6 0 2.926994 -0.344848 -0.512928 14 1 0 3.432890 -0.396050 -1.503381 15 8 0 -2.381587 0.002761 0.178012 16 6 0 -0.362099 0.744549 -0.853401 17 6 0 -0.365216 -0.702300 -0.859091 18 1 0 -0.226450 1.210305 -1.849706 19 1 0 -0.179021 -1.180191 -1.835700 20 6 0 -1.628094 -1.139290 -0.180523 21 8 0 -2.053772 -2.248913 0.102699 22 6 0 -1.653939 1.155220 -0.184360 23 8 0 -2.111683 2.259598 0.065433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3357892 0.7425191 0.5646657 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3484823954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000647 -0.003093 0.000261 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.829497247052E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003857692 0.001202484 0.007886051 2 6 -0.043404122 -0.028272344 0.061707582 3 6 -0.043067684 0.010168535 0.044881331 4 6 0.004529022 -0.002953248 -0.002891542 5 1 -0.007308101 -0.003820923 0.007783341 6 1 -0.000544312 0.000063994 0.000504079 7 1 -0.002730732 -0.000864079 0.001343568 8 1 0.000207221 0.001062564 0.000141157 9 1 0.007500713 -0.002914888 -0.014101817 10 1 0.008474597 0.005859541 -0.016486290 11 6 0.039771452 -0.045507676 -0.073852368 12 1 -0.011091115 0.008700151 0.025495577 13 6 0.012064221 0.053020242 -0.082241849 14 1 -0.006334767 -0.010236713 0.026513303 15 8 0.003502845 -0.000566027 0.001263305 16 6 0.012133976 -0.029987285 -0.011926893 17 6 0.041482460 0.040908137 -0.037788811 18 1 -0.003016257 0.010150567 0.017524359 19 1 -0.003705929 -0.008790160 0.012643570 20 6 -0.001854764 0.000535019 0.021126135 21 8 -0.001078292 0.011221395 -0.006960225 22 6 0.001359063 0.003102631 0.021985587 23 8 -0.003031804 -0.012081916 -0.004549148 ------------------------------------------------------------------- Cartesian Forces: Max 0.082241849 RMS 0.024040151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034871348 RMS 0.009643328 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 --- -0.10761 -0.00966 0.00194 0.00582 0.00734 Eigenvalues --- 0.00922 0.01229 0.01321 0.01898 0.02243 Eigenvalues --- 0.02427 0.02565 0.02632 0.02944 0.03062 Eigenvalues --- 0.03355 0.03595 0.03869 0.03996 0.04123 Eigenvalues --- 0.04180 0.04534 0.04742 0.04977 0.05332 Eigenvalues --- 0.05503 0.06469 0.07065 0.07232 0.07459 Eigenvalues --- 0.07651 0.08461 0.09379 0.10806 0.11814 Eigenvalues --- 0.12965 0.14927 0.17030 0.17748 0.22067 Eigenvalues --- 0.24235 0.26025 0.26117 0.28275 0.29965 Eigenvalues --- 0.31188 0.31248 0.31830 0.32189 0.32292 Eigenvalues --- 0.32447 0.33131 0.33353 0.33673 0.34102 Eigenvalues --- 0.36247 0.37714 0.37958 0.45412 0.47805 Eigenvalues --- 0.55834 1.10488 1.11248 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 A15 1 -0.64145 -0.54246 -0.15812 0.13158 0.12916 R6 A9 D73 D67 R10 1 0.11226 0.11221 -0.10998 -0.10880 0.10224 RFO step: Lambda0=1.687154374D-03 Lambda=-7.96142999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.04351517 RMS(Int)= 0.00170352 Iteration 2 RMS(Cart)= 0.00211605 RMS(Int)= 0.00088959 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00088959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85683 0.00955 0.00000 0.00812 0.00780 2.86463 R2 2.88592 0.00109 0.00000 0.00211 0.00127 2.88719 R3 2.11653 -0.00092 0.00000 -0.00100 -0.00100 2.11553 R4 2.12479 0.00060 0.00000 -0.00186 -0.00186 2.12292 R5 2.09857 -0.00365 0.00000 -0.00408 -0.00408 2.09448 R6 2.67353 -0.02222 0.00000 -0.00979 -0.00985 2.66368 R7 4.26345 0.00038 0.00000 -0.12916 -0.12942 4.13403 R8 2.87026 0.00245 0.00000 -0.01307 -0.01335 2.85692 R9 2.10421 -0.00361 0.00000 -0.00889 -0.00889 2.09532 R10 2.70838 -0.02648 0.00000 -0.04452 -0.04347 2.66491 R11 3.90958 -0.01324 0.00000 0.15351 0.15328 4.06286 R12 2.11645 0.00043 0.00000 0.00075 0.00075 2.11720 R13 2.11882 0.00028 0.00000 0.00262 0.00262 2.12144 R14 2.10491 -0.00425 0.00000 -0.00674 -0.00674 2.09816 R15 2.75879 -0.03487 0.00000 -0.03295 -0.03175 2.72704 R16 2.10393 -0.00425 0.00000 -0.00565 -0.00565 2.09828 R17 2.67286 -0.01346 0.00000 -0.01121 -0.01133 2.66153 R18 2.66508 -0.01283 0.00000 -0.00077 -0.00041 2.66467 R19 2.73417 -0.01588 0.00000 -0.03601 -0.03605 2.69812 R20 2.09406 -0.00383 0.00000 -0.00984 -0.00984 2.08423 R21 2.85662 -0.00921 0.00000 -0.01751 -0.01716 2.83947 R22 2.08454 -0.00154 0.00000 0.00208 0.00208 2.08662 R23 2.83224 -0.00638 0.00000 0.00550 0.00506 2.83730 R24 2.30878 -0.00814 0.00000 -0.00261 -0.00261 2.30617 R25 2.30792 -0.00899 0.00000 -0.00271 -0.00271 2.30522 A1 1.94142 -0.00351 0.00000 -0.00596 -0.00703 1.93439 A2 1.91765 0.00467 0.00000 0.00905 0.00987 1.92752 A3 1.88842 0.00082 0.00000 0.00531 0.00512 1.89353 A4 1.94583 -0.00091 0.00000 -0.00566 -0.00551 1.94032 A5 1.90523 0.00250 0.00000 0.00247 0.00298 1.90821 A6 1.86269 -0.00350 0.00000 -0.00486 -0.00505 1.85763 A7 1.92978 0.00062 0.00000 0.00248 0.00174 1.93152 A8 1.97327 -0.00920 0.00000 0.00062 0.00218 1.97545 A9 1.33451 0.02767 0.00000 0.07282 0.07516 1.40967 A10 2.03012 0.01417 0.00000 0.01356 0.01263 2.04275 A11 1.82857 0.00316 0.00000 0.00212 0.00085 1.82942 A12 2.24688 -0.03170 0.00000 -0.06794 -0.07042 2.17645 A13 1.93606 -0.00105 0.00000 0.01243 0.01053 1.94659 A14 1.94102 -0.00511 0.00000 0.03766 0.03732 1.97834 A15 1.58454 0.02516 0.00000 0.00445 0.00560 1.59013 A16 1.98245 0.01268 0.00000 0.04645 0.04348 2.02593 A17 1.81259 -0.00197 0.00000 -0.01188 -0.01147 1.80112 A18 2.16650 -0.02753 0.00000 -0.09405 -0.09491 2.07158 A19 1.92020 0.00309 0.00000 0.02319 0.02214 1.94234 A20 1.93320 -0.00237 0.00000 -0.00440 -0.00380 1.92940 A21 1.90973 0.00040 0.00000 -0.00591 -0.00593 1.90380 A22 1.91809 0.00313 0.00000 0.00281 0.00254 1.92063 A23 1.90956 -0.00419 0.00000 -0.01814 -0.01728 1.89229 A24 1.87236 -0.00020 0.00000 0.00145 0.00126 1.87362 A25 1.97020 0.00950 0.00000 0.03825 0.03760 2.00780 A26 1.99602 0.00943 0.00000 -0.00132 -0.00151 1.99450 A27 1.94719 0.00132 0.00000 0.02274 0.02099 1.96818 A28 1.96566 0.01425 0.00000 0.04150 0.03931 2.00497 A29 1.99694 0.00695 0.00000 0.01313 0.01111 2.00804 A30 1.93430 -0.00052 0.00000 0.02887 0.02755 1.96185 A31 1.89634 -0.00384 0.00000 -0.00549 -0.00548 1.89086 A32 1.83865 0.00495 0.00000 -0.01891 -0.01963 1.81903 A33 1.85062 -0.00707 0.00000 -0.03862 -0.03880 1.81182 A34 1.95607 -0.00801 0.00000 -0.02944 -0.02774 1.92833 A35 2.00097 0.00609 0.00000 0.03748 0.03685 2.03782 A36 1.84582 -0.00070 0.00000 0.01351 0.01230 1.85812 A37 1.96964 0.00450 0.00000 0.03149 0.02972 1.99936 A38 1.78055 0.00140 0.00000 0.04688 0.04624 1.82679 A39 1.50090 -0.00211 0.00000 0.01296 0.01282 1.51372 A40 2.27833 -0.00677 0.00000 -0.06653 -0.06742 2.21090 A41 2.02233 0.00905 0.00000 0.02454 0.02336 2.04568 A42 1.86670 -0.00190 0.00000 -0.00581 -0.00444 1.86225 A43 2.00067 0.00217 0.00000 -0.00296 -0.00348 1.99719 A44 1.90522 0.00298 0.00000 0.00112 0.00035 1.90557 A45 2.08169 -0.01282 0.00000 -0.01477 -0.01443 2.06727 A46 2.29608 0.00984 0.00000 0.01389 0.01424 2.31031 A47 1.90990 0.00329 0.00000 -0.00379 -0.00334 1.90656 A48 2.08634 -0.01261 0.00000 -0.02041 -0.02063 2.06571 A49 2.28694 0.00932 0.00000 0.02419 0.02396 2.31090 D1 -3.08065 0.00311 0.00000 -0.00522 -0.00531 -3.08596 D2 0.89159 -0.00918 0.00000 -0.02716 -0.02686 0.86473 D3 -1.31898 0.01571 0.00000 0.02109 0.02114 -1.29784 D4 -0.91748 0.00282 0.00000 -0.01018 -0.01028 -0.92777 D5 3.05475 -0.00947 0.00000 -0.03212 -0.03183 3.02292 D6 0.84418 0.01541 0.00000 0.01613 0.01617 0.86035 D7 1.10995 0.00163 0.00000 -0.00806 -0.00798 1.10196 D8 -1.20100 -0.01066 0.00000 -0.03000 -0.02953 -1.23053 D9 2.87161 0.01423 0.00000 0.01825 0.01848 2.89009 D10 0.03987 -0.00307 0.00000 -0.04803 -0.04706 -0.00719 D11 2.16402 0.00137 0.00000 -0.03185 -0.03132 2.13270 D12 -2.05855 -0.00006 0.00000 -0.03636 -0.03567 -2.09421 D13 -2.10721 -0.00591 0.00000 -0.05135 -0.05081 -2.15802 D14 0.01694 -0.00148 0.00000 -0.03518 -0.03507 -0.01813 D15 2.07756 -0.00291 0.00000 -0.03969 -0.03942 2.03814 D16 2.12245 -0.00262 0.00000 -0.04354 -0.04317 2.07928 D17 -2.03658 0.00181 0.00000 -0.02736 -0.02743 -2.06401 D18 0.02404 0.00038 0.00000 -0.03188 -0.03178 -0.00774 D19 -0.92926 0.00222 0.00000 0.03857 0.03893 -0.89033 D20 3.12427 -0.01594 0.00000 -0.05079 -0.05067 3.07359 D21 3.09311 -0.00317 0.00000 0.02130 0.02176 3.11488 D22 0.86345 -0.02133 0.00000 -0.06806 -0.06784 0.79561 D23 0.65688 0.01838 0.00000 0.10797 0.10798 0.76486 D24 -1.57278 0.00022 0.00000 0.01861 0.01838 -1.55440 D25 1.56682 -0.00854 0.00000 -0.03834 -0.03928 1.52754 D26 -2.69852 0.00032 0.00000 -0.00947 -0.01007 -2.70859 D27 -0.61581 -0.00140 0.00000 -0.02796 -0.02820 -0.64401 D28 -2.83013 -0.00292 0.00000 -0.02162 -0.02171 -2.85184 D29 -0.81228 0.00595 0.00000 0.00724 0.00750 -0.80479 D30 1.27043 0.00423 0.00000 -0.01125 -0.01063 1.25980 D31 -0.33325 -0.01730 0.00000 -0.09354 -0.09182 -0.42507 D32 1.68460 -0.00844 0.00000 -0.06467 -0.06262 1.62198 D33 -2.51587 -0.01016 0.00000 -0.08316 -0.08075 -2.59662 D34 3.12959 -0.00142 0.00000 -0.03219 -0.03162 3.09796 D35 0.99646 -0.00254 0.00000 -0.04379 -0.04343 0.95303 D36 -1.05508 -0.00165 0.00000 -0.03646 -0.03628 -1.09137 D37 -0.92933 0.01059 0.00000 0.06842 0.06957 -0.85976 D38 -3.06245 0.00947 0.00000 0.05683 0.05777 -3.00468 D39 1.16919 0.01036 0.00000 0.06415 0.06491 1.23410 D40 1.29407 -0.00924 0.00000 -0.02265 -0.02279 1.27129 D41 -0.83905 -0.01036 0.00000 -0.03424 -0.03459 -0.87364 D42 -2.89060 -0.00946 0.00000 -0.02692 -0.02745 -2.91804 D43 -3.08617 0.01458 0.00000 0.01798 0.01692 -3.06925 D44 0.94579 -0.00465 0.00000 -0.04858 -0.04943 0.89636 D45 -0.88737 0.01907 0.00000 0.10271 0.10487 -0.78250 D46 -3.13858 -0.00017 0.00000 0.03614 0.03852 -3.10007 D47 1.34149 0.00141 0.00000 0.03779 0.03831 1.37981 D48 -0.90973 -0.01783 0.00000 -0.02878 -0.02804 -0.93776 D49 -0.87266 0.00588 0.00000 -0.01368 -0.01420 -0.88686 D50 -3.00066 -0.00013 0.00000 -0.02795 -0.02813 -3.02880 D51 1.12628 0.00399 0.00000 -0.02282 -0.02344 1.10285 D52 -2.82389 0.00038 0.00000 -0.02642 -0.02526 -2.84915 D53 1.33129 -0.00563 0.00000 -0.04069 -0.03919 1.29210 D54 -0.82494 -0.00152 0.00000 -0.03556 -0.03450 -0.85944 D55 1.16096 0.00894 0.00000 0.00387 0.00380 1.16476 D56 -0.96705 0.00293 0.00000 -0.01040 -0.01013 -0.97718 D57 -3.12329 0.00705 0.00000 -0.00527 -0.00543 -3.12872 D58 -0.00387 0.00144 0.00000 -0.00173 -0.00199 -0.00586 D59 2.25840 0.02247 0.00000 0.07578 0.07641 2.33480 D60 -2.26657 -0.02156 0.00000 -0.07539 -0.07549 -2.34206 D61 -0.00430 -0.00053 0.00000 0.00212 0.00291 -0.00139 D62 -0.03865 -0.00402 0.00000 -0.01337 -0.01323 -0.05188 D63 3.08409 -0.00367 0.00000 -0.00191 -0.00199 3.08210 D64 0.02730 0.00357 0.00000 0.01665 0.01681 0.04411 D65 -3.11204 0.00275 0.00000 0.02018 0.02025 -3.09178 D66 -0.37719 0.00094 0.00000 0.02225 0.02487 -0.35232 D67 -1.97187 0.00062 0.00000 -0.02093 -0.01956 -1.99143 D68 2.05633 -0.00781 0.00000 -0.03118 -0.02956 2.02677 D69 1.65036 -0.00126 0.00000 -0.01724 -0.01646 1.63390 D70 0.05568 -0.00158 0.00000 -0.06042 -0.06089 -0.00521 D71 -2.19931 -0.01001 0.00000 -0.07067 -0.07089 -2.27020 D72 -2.45134 0.00805 0.00000 0.05844 0.05994 -2.39140 D73 2.23717 0.00773 0.00000 0.01525 0.01551 2.25268 D74 -0.01782 -0.00070 0.00000 0.00500 0.00551 -0.01231 D75 -1.99956 -0.00324 0.00000 0.01587 0.01594 -1.98362 D76 1.13943 -0.00233 0.00000 0.01172 0.01175 1.15118 D77 -0.00501 -0.00170 0.00000 -0.01333 -0.01382 -0.01883 D78 3.13398 -0.00080 0.00000 -0.01749 -0.01801 3.11597 D79 2.19578 0.00847 0.00000 0.06470 0.06529 2.26107 D80 -0.94842 0.00937 0.00000 0.06055 0.06111 -0.88731 D81 2.18499 -0.00333 0.00000 0.01174 0.01160 2.19659 D82 -0.93462 -0.00339 0.00000 -0.00117 -0.00132 -0.93594 D83 0.03524 0.00300 0.00000 0.00490 0.00457 0.03981 D84 -3.08437 0.00294 0.00000 -0.00800 -0.00836 -3.09273 D85 -2.23212 -0.00928 0.00000 -0.02094 -0.02048 -2.25260 D86 0.93145 -0.00935 0.00000 -0.03385 -0.03340 0.89805 Item Value Threshold Converged? Maximum Force 0.034871 0.000450 NO RMS Force 0.009643 0.000300 NO Maximum Displacement 0.188047 0.001800 NO RMS Displacement 0.044694 0.001200 NO Predicted change in Energy=-3.280245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096190 1.126669 1.190070 2 6 0 0.408169 0.945433 1.145344 3 6 0 -0.235341 3.478126 1.026921 4 6 0 -1.467644 2.606747 1.114761 5 1 0 -1.584657 0.544868 0.367776 6 1 0 -1.478443 0.695910 2.154622 7 1 0 -2.137790 2.799845 0.237916 8 1 0 -2.036990 2.889744 2.039981 9 1 0 -0.501121 4.549965 0.927205 10 1 0 0.672609 -0.130909 1.142517 11 6 0 0.738443 3.168738 1.998885 12 1 0 1.624159 3.838227 2.006406 13 6 0 1.094030 1.771425 2.058682 14 1 0 2.192628 1.615675 2.100189 15 8 0 -1.720033 2.165117 -2.356591 16 6 0 0.104018 2.865417 -1.005761 17 6 0 0.051565 1.439473 -0.955730 18 1 0 1.077664 3.317959 -1.258076 19 1 0 0.984454 0.891855 -1.177245 20 6 0 -1.126299 1.021612 -1.787797 21 8 0 -1.619998 -0.068859 -2.025365 22 6 0 -1.034154 3.302832 -1.883817 23 8 0 -1.435036 4.403738 -2.223488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515897 0.000000 3 C 2.509388 2.615849 0.000000 4 C 1.527836 2.505908 1.511816 0.000000 5 H 1.119490 2.176332 3.295319 2.196138 0.000000 6 H 1.123402 2.154114 3.249267 2.175483 1.796361 7 H 2.188846 3.277832 2.168388 1.120374 2.325455 8 H 2.171610 3.249542 2.149051 1.122619 2.915359 9 H 3.484561 3.723849 1.108793 2.178404 4.186624 10 H 2.170810 1.108353 3.723287 3.475085 2.480353 11 C 2.861837 2.404309 1.410209 2.442198 3.865489 12 H 3.926736 3.253970 2.132324 3.445406 4.881375 13 C 2.442798 1.409559 2.396787 2.854983 3.396906 14 H 3.447284 2.131958 3.242786 3.918020 4.291359 15 O 3.747847 4.275561 3.921282 3.508421 3.172650 16 C 3.047198 2.899328 2.149971 2.652102 3.181694 17 C 2.453496 2.187636 2.858203 2.820897 2.286747 18 H 3.939646 3.442896 2.640236 3.551728 4.173893 19 H 3.160442 2.393615 3.610408 3.769209 3.017917 20 C 2.979871 3.311149 3.840690 3.324757 2.254745 21 O 3.470256 3.898158 4.880043 4.128252 2.470837 22 C 3.766737 4.100420 3.023446 3.108684 3.602650 23 O 4.744088 5.167814 3.586249 3.791324 4.650582 6 7 8 9 10 6 H 0.000000 7 H 2.921480 0.000000 8 H 2.266721 1.807120 0.000000 9 H 4.161184 2.493336 2.520615 0.000000 10 H 2.516945 4.160044 4.155925 4.830588 0.000000 11 C 3.324713 3.392611 2.789722 2.143083 3.409600 12 H 4.418401 4.284630 3.782163 2.487582 4.172025 13 C 2.789902 3.849350 3.324796 3.397798 2.153097 14 H 3.784929 4.860333 4.417753 4.152377 2.505623 15 O 4.750577 2.703491 4.467146 4.237518 4.820812 16 C 4.147164 2.564515 3.723044 2.634436 3.730464 17 C 3.545152 2.840542 3.929330 3.677780 2.693406 18 H 5.005530 3.584073 4.556492 2.964094 4.221565 19 H 4.147963 3.923203 4.844711 4.474083 2.554327 20 C 3.971493 2.879017 4.355589 4.495704 3.626447 21 O 4.251729 3.690530 5.045221 5.594916 3.910930 22 C 4.827258 2.443923 4.070935 3.121107 4.884907 23 O 5.737396 3.020735 4.564175 3.289444 6.027867 11 12 13 14 15 11 C 0.000000 12 H 1.110300 0.000000 13 C 1.443088 2.134348 0.000000 14 H 2.130005 2.296016 1.110360 0.000000 15 O 5.101130 5.746187 5.250579 5.955979 0.000000 16 C 3.085838 3.511459 3.401141 3.946020 2.375357 17 C 3.491692 4.123266 3.206806 3.735483 2.372242 18 H 3.277977 3.350549 3.659634 3.926686 3.219144 19 H 3.915676 4.384742 3.355127 3.567236 3.213457 20 C 4.735649 5.467569 4.504162 5.146321 1.408422 21 O 5.677928 6.484215 5.237560 5.864636 2.260612 22 C 4.270299 4.742058 4.734731 5.397307 1.410085 23 O 4.906900 5.250760 5.626919 6.295031 2.260610 16 17 18 19 20 16 C 0.000000 17 C 1.427785 0.000000 18 H 1.102925 2.161713 0.000000 19 H 2.167838 1.104191 2.429239 0.000000 20 C 2.350505 1.501435 3.226649 2.201111 0.000000 21 O 3.552717 2.492650 4.397345 2.902662 1.220371 22 C 1.502581 2.347815 2.202625 3.222861 2.285098 23 O 2.493587 3.550219 2.902515 4.391114 3.424020 21 22 23 21 O 0.000000 22 C 3.425134 0.000000 23 O 4.480802 1.219867 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 1.130167 -1.089318 1.026637 2 6 0 1.714043 -1.200505 -0.367877 3 6 0 1.338211 1.301949 0.294799 4 6 0 0.906894 0.373424 1.407182 5 1 0 0.179519 -1.675915 1.100332 6 1 0 1.849163 -1.556803 1.752264 7 1 0 -0.169095 0.553546 1.662215 8 1 0 1.512170 0.611033 2.322309 9 1 0 1.136756 2.362307 0.548724 10 1 0 1.821655 -2.263320 -0.663328 11 6 0 2.626829 1.017644 -0.202519 12 1 0 3.001101 1.726704 -0.970581 13 6 0 2.829372 -0.362848 -0.570926 14 1 0 3.323247 -0.468932 -1.559729 15 8 0 -2.355823 -0.008098 0.175056 16 6 0 -0.369942 0.747196 -0.887078 17 6 0 -0.345661 -0.680379 -0.890221 18 1 0 -0.195475 1.248934 -1.853652 19 1 0 -0.159714 -1.180040 -1.857175 20 6 0 -1.591448 -1.134619 -0.185959 21 8 0 -2.012114 -2.241464 0.109406 22 6 0 -1.641415 1.149914 -0.195035 23 8 0 -2.117267 2.238030 0.083614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3220743 0.7549125 0.5767266 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.1332706504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003035 -0.002907 0.000827 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.505167372194E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0011 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 -0.000032207 0.003226202 0.005103810 2 6 -0.045638173 -0.024318036 0.051862815 3 6 -0.041733903 0.010314350 0.034124539 4 6 0.003002101 -0.003430090 -0.003197148 5 1 -0.004853474 -0.002583720 0.005457632 6 1 0.000028379 0.000128751 0.000771546 7 1 -0.001555516 -0.000522048 0.000644020 8 1 -0.000491043 0.000857586 -0.000175864 9 1 0.006789281 -0.001240478 -0.013096421 10 1 0.007820596 0.004537746 -0.014808013 11 6 0.036490763 -0.036900781 -0.062397802 12 1 -0.009026047 0.007460953 0.023400273 13 6 0.015825393 0.040369126 -0.067991208 14 1 -0.004643838 -0.009052957 0.023749834 15 8 0.001201941 0.000110703 0.000636081 16 6 0.010954989 -0.016841156 -0.008752218 17 6 0.037188116 0.023593868 -0.030268674 18 1 -0.002696006 0.009860792 0.015952102 19 1 -0.003108472 -0.007192580 0.011114468 20 6 -0.002034977 -0.001533552 0.019033787 21 8 -0.000932647 0.006250678 -0.005761652 22 6 -0.000648693 0.003954396 0.018595540 23 8 -0.001906563 -0.007049753 -0.003997444 ------------------------------------------------------------------- Cartesian Forces: Max 0.067991208 RMS 0.020225454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025934146 RMS 0.007565998 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 --- -0.10495 -0.00104 0.00198 0.00574 0.00701 Eigenvalues --- 0.00990 0.01267 0.01370 0.01818 0.02214 Eigenvalues --- 0.02280 0.02544 0.02574 0.02868 0.03052 Eigenvalues --- 0.03370 0.03595 0.03764 0.03994 0.04024 Eigenvalues --- 0.04176 0.04470 0.04732 0.04914 0.05228 Eigenvalues --- 0.05472 0.06451 0.07035 0.07229 0.07437 Eigenvalues --- 0.07580 0.08259 0.09382 0.10783 0.11806 Eigenvalues --- 0.12917 0.14930 0.16970 0.17708 0.22141 Eigenvalues --- 0.24272 0.26003 0.26096 0.28269 0.29954 Eigenvalues --- 0.31180 0.31247 0.31833 0.32187 0.32292 Eigenvalues --- 0.32445 0.33128 0.33357 0.33673 0.34133 Eigenvalues --- 0.36252 0.37711 0.37952 0.45393 0.47802 Eigenvalues --- 0.55607 1.10487 1.11256 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 R19 1 0.59761 0.58780 0.16134 -0.12988 -0.12686 A15 R6 D67 D73 A39 1 -0.12416 -0.11555 0.11429 0.11184 -0.09996 RFO step: Lambda0=3.126216700D-03 Lambda=-6.80981981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05088703 RMS(Int)= 0.00210719 Iteration 2 RMS(Cart)= 0.00275443 RMS(Int)= 0.00097499 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00097498 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86463 0.00509 0.00000 -0.02284 -0.02336 2.84127 R2 2.88719 0.00134 0.00000 -0.00055 -0.00163 2.88557 R3 2.11553 -0.00055 0.00000 0.00174 0.00174 2.11727 R4 2.12292 0.00060 0.00000 0.00282 0.00282 2.12574 R5 2.09448 -0.00250 0.00000 -0.00620 -0.00620 2.08828 R6 2.66368 -0.01380 0.00000 -0.02845 -0.02725 2.63643 R7 4.13403 -0.00141 0.00000 0.17212 0.17224 4.30628 R8 2.85692 0.00194 0.00000 0.00372 0.00345 2.86037 R9 2.09532 -0.00165 0.00000 0.00064 0.00064 2.09596 R10 2.66491 -0.01250 0.00000 -0.01473 -0.01483 2.65008 R11 4.06286 -0.01416 0.00000 -0.13254 -0.13262 3.93023 R12 2.11720 0.00034 0.00000 0.00106 0.00106 2.11826 R13 2.12144 0.00032 0.00000 -0.00035 -0.00035 2.12109 R14 2.09816 -0.00254 0.00000 -0.00520 -0.00520 2.09296 R15 2.72704 -0.02401 0.00000 -0.00085 0.00045 2.72749 R16 2.09828 -0.00244 0.00000 -0.00501 -0.00501 2.09327 R17 2.66153 -0.00680 0.00000 0.00704 0.00747 2.66900 R18 2.66467 -0.00684 0.00000 -0.00669 -0.00654 2.65813 R19 2.69812 -0.00454 0.00000 -0.02610 -0.02695 2.67118 R20 2.08423 -0.00198 0.00000 -0.00171 -0.00171 2.08252 R21 2.83947 -0.00584 0.00000 0.00266 0.00234 2.84181 R22 2.08662 -0.00129 0.00000 -0.00927 -0.00927 2.07735 R23 2.83730 -0.00475 0.00000 -0.01532 -0.01520 2.82210 R24 2.30617 -0.00409 0.00000 -0.00070 -0.00070 2.30546 R25 2.30522 -0.00462 0.00000 -0.00086 -0.00086 2.30436 A1 1.93439 -0.00095 0.00000 0.00857 0.00706 1.94145 A2 1.92752 0.00288 0.00000 0.00368 0.00376 1.93128 A3 1.89353 -0.00023 0.00000 -0.00925 -0.00843 1.88510 A4 1.94032 -0.00117 0.00000 0.00067 0.00127 1.94159 A5 1.90821 0.00149 0.00000 -0.00377 -0.00351 1.90470 A6 1.85763 -0.00204 0.00000 -0.00070 -0.00093 1.85671 A7 1.93152 0.00088 0.00000 0.02199 0.01977 1.95129 A8 1.97545 -0.00397 0.00000 0.05337 0.05281 2.02825 A9 1.40967 0.02110 0.00000 -0.00077 0.00153 1.41120 A10 2.04275 0.00967 0.00000 0.02728 0.02185 2.06460 A11 1.82942 0.00167 0.00000 0.00043 -0.00063 1.82879 A12 2.17645 -0.02593 0.00000 -0.10309 -0.10344 2.07302 A13 1.94659 -0.00044 0.00000 -0.00540 -0.00598 1.94061 A14 1.97834 -0.00258 0.00000 0.02366 0.02429 2.00263 A15 1.59013 0.01984 0.00000 0.05687 0.05977 1.64991 A16 2.02593 0.00991 0.00000 0.00890 0.00827 2.03420 A17 1.80112 -0.00188 0.00000 -0.01087 -0.01154 1.78958 A18 2.07158 -0.02404 0.00000 -0.06891 -0.07191 1.99968 A19 1.94234 0.00168 0.00000 0.00708 0.00587 1.94821 A20 1.92940 -0.00097 0.00000 -0.00244 -0.00216 1.92724 A21 1.90380 -0.00005 0.00000 -0.00134 -0.00091 1.90289 A22 1.92063 0.00182 0.00000 -0.00344 -0.00271 1.91793 A23 1.89229 -0.00232 0.00000 -0.00268 -0.00269 1.88959 A24 1.87362 -0.00029 0.00000 0.00267 0.00248 1.87610 A25 2.00780 0.00738 0.00000 0.02543 0.02476 2.03257 A26 1.99450 0.00712 0.00000 0.01723 0.01462 2.00912 A27 1.96818 0.00151 0.00000 0.01965 0.01893 1.98711 A28 2.00497 0.00970 0.00000 0.00453 0.00380 2.00877 A29 2.00804 0.00574 0.00000 0.02798 0.02758 2.03562 A30 1.96185 0.00016 0.00000 0.01577 0.01470 1.97656 A31 1.89086 -0.00132 0.00000 -0.00513 -0.00516 1.88569 A32 1.81903 0.00343 0.00000 0.03323 0.03198 1.85101 A33 1.81182 -0.00584 0.00000 -0.03195 -0.03217 1.77965 A34 1.92833 -0.00699 0.00000 -0.04267 -0.04223 1.88610 A35 2.03782 0.00564 0.00000 0.02641 0.02626 2.06408 A36 1.85812 -0.00081 0.00000 0.00178 0.00277 1.86089 A37 1.99936 0.00361 0.00000 0.00983 0.00833 2.00768 A38 1.82679 0.00080 0.00000 -0.02409 -0.02548 1.80131 A39 1.51372 -0.00156 0.00000 -0.05229 -0.05077 1.46295 A40 2.21090 -0.00664 0.00000 -0.01011 -0.00900 2.20190 A41 2.04568 0.00788 0.00000 0.04835 0.04655 2.09223 A42 1.86225 -0.00124 0.00000 0.00630 0.00580 1.86806 A43 1.99719 0.00170 0.00000 0.02826 0.02605 2.02323 A44 1.90557 0.00146 0.00000 -0.00136 -0.00140 1.90417 A45 2.06727 -0.00846 0.00000 -0.01756 -0.01756 2.04971 A46 2.31031 0.00700 0.00000 0.01886 0.01886 2.32918 A47 1.90656 0.00171 0.00000 -0.00271 -0.00339 1.90317 A48 2.06571 -0.00843 0.00000 -0.00653 -0.00619 2.05952 A49 2.31090 0.00672 0.00000 0.00924 0.00958 2.32048 D1 -3.08596 0.00294 0.00000 0.02119 0.02147 -3.06449 D2 0.86473 -0.00804 0.00000 -0.08839 -0.08927 0.77545 D3 -1.29784 0.01205 0.00000 0.01955 0.01976 -1.27808 D4 -0.92777 0.00281 0.00000 0.03065 0.03082 -0.89695 D5 3.02292 -0.00818 0.00000 -0.07893 -0.07993 2.94299 D6 0.86035 0.01192 0.00000 0.02902 0.02910 0.88946 D7 1.10196 0.00183 0.00000 0.02649 0.02689 1.12885 D8 -1.23053 -0.00916 0.00000 -0.08309 -0.08386 -1.31439 D9 2.89009 0.01094 0.00000 0.02485 0.02517 2.91526 D10 -0.00719 -0.00178 0.00000 0.05587 0.05509 0.04790 D11 2.13270 0.00103 0.00000 0.05466 0.05419 2.18689 D12 -2.09421 0.00008 0.00000 0.05567 0.05539 -2.03882 D13 -2.15802 -0.00398 0.00000 0.04456 0.04424 -2.11378 D14 -0.01813 -0.00117 0.00000 0.04335 0.04333 0.02520 D15 2.03814 -0.00212 0.00000 0.04436 0.04453 2.08268 D16 2.07928 -0.00170 0.00000 0.04734 0.04678 2.12607 D17 -2.06401 0.00111 0.00000 0.04613 0.04587 -2.01814 D18 -0.00774 0.00016 0.00000 0.04714 0.04708 0.03934 D19 -0.89033 0.00430 0.00000 0.04926 0.05109 -0.83924 D20 3.07359 -0.01244 0.00000 -0.00965 -0.00777 3.06583 D21 3.11488 -0.00257 0.00000 -0.06644 -0.06754 3.04734 D22 0.79561 -0.01930 0.00000 -0.12535 -0.12639 0.66922 D23 0.76486 0.01638 0.00000 0.03692 0.03502 0.79988 D24 -1.55440 -0.00035 0.00000 -0.02199 -0.02384 -1.57824 D25 1.52754 -0.00826 0.00000 -0.00275 -0.00239 1.52515 D26 -2.70859 -0.00046 0.00000 0.03178 0.03257 -2.67602 D27 -0.64401 -0.00177 0.00000 0.02227 0.02298 -0.62103 D28 -2.85184 -0.00276 0.00000 0.01987 0.01851 -2.83333 D29 -0.80479 0.00504 0.00000 0.05440 0.05347 -0.75132 D30 1.25980 0.00373 0.00000 0.04488 0.04388 1.30367 D31 -0.42507 -0.01511 0.00000 -0.05676 -0.05620 -0.48127 D32 1.62198 -0.00731 0.00000 -0.02223 -0.02124 1.60075 D33 -2.59662 -0.00862 0.00000 -0.03175 -0.03083 -2.62745 D34 3.09796 -0.00103 0.00000 -0.00724 -0.00700 3.09097 D35 0.95303 -0.00223 0.00000 -0.00658 -0.00637 0.94666 D36 -1.09137 -0.00155 0.00000 -0.00631 -0.00629 -1.09765 D37 -0.85976 0.01040 0.00000 0.02282 0.02289 -0.83687 D38 -3.00468 0.00920 0.00000 0.02348 0.02351 -2.98117 D39 1.23410 0.00988 0.00000 0.02375 0.02360 1.25770 D40 1.27129 -0.00713 0.00000 -0.01830 -0.01854 1.25275 D41 -0.87364 -0.00833 0.00000 -0.01763 -0.01791 -0.89155 D42 -2.91804 -0.00765 0.00000 -0.01736 -0.01783 -2.93587 D43 -3.06925 0.01140 0.00000 0.01023 0.01019 -3.05906 D44 0.89636 -0.00612 0.00000 -0.06444 -0.06449 0.83188 D45 -0.78250 0.01799 0.00000 0.03527 0.03544 -0.74706 D46 -3.10007 0.00046 0.00000 -0.03940 -0.03924 -3.13930 D47 1.37981 0.00196 0.00000 -0.03808 -0.03790 1.34191 D48 -0.93776 -0.01557 0.00000 -0.11275 -0.11258 -1.05034 D49 -0.88686 0.00522 0.00000 0.04210 0.04193 -0.84493 D50 -3.02880 -0.00002 0.00000 0.01188 0.01303 -3.01577 D51 1.10285 0.00297 0.00000 0.04257 0.04214 1.14499 D52 -2.84915 0.00071 0.00000 0.03409 0.03382 -2.81533 D53 1.29210 -0.00454 0.00000 0.00387 0.00491 1.29701 D54 -0.85944 -0.00154 0.00000 0.03455 0.03403 -0.82542 D55 1.16476 0.00723 0.00000 0.08454 0.08230 1.24706 D56 -0.97718 0.00198 0.00000 0.05432 0.05340 -0.92378 D57 -3.12872 0.00498 0.00000 0.08500 0.08251 -3.04621 D58 -0.00586 0.00075 0.00000 0.01743 0.01723 0.01137 D59 2.33480 0.01948 0.00000 0.08065 0.08031 2.41511 D60 -2.34206 -0.01907 0.00000 -0.05828 -0.05830 -2.40036 D61 -0.00139 -0.00034 0.00000 0.00494 0.00478 0.00339 D62 -0.05188 -0.00352 0.00000 -0.02024 -0.02060 -0.07248 D63 3.08210 -0.00346 0.00000 -0.02773 -0.02793 3.05417 D64 0.04411 0.00308 0.00000 0.01909 0.01927 0.06338 D65 -3.09178 0.00276 0.00000 0.01899 0.01937 -3.07241 D66 -0.35232 0.00125 0.00000 -0.00860 -0.00912 -0.36144 D67 -1.99143 0.00030 0.00000 0.05069 0.05188 -1.93955 D68 2.02677 -0.00736 0.00000 -0.03396 -0.03391 1.99286 D69 1.63390 -0.00081 0.00000 -0.01256 -0.01338 1.62052 D70 -0.00521 -0.00177 0.00000 0.04672 0.04762 0.04241 D71 -2.27020 -0.00943 0.00000 -0.03793 -0.03817 -2.30837 D72 -2.39140 0.00793 0.00000 0.02355 0.02277 -2.36862 D73 2.25268 0.00697 0.00000 0.08284 0.08378 2.33645 D74 -0.01231 -0.00069 0.00000 -0.00182 -0.00201 -0.01433 D75 -1.98362 -0.00168 0.00000 -0.03018 -0.02935 -2.01297 D76 1.15118 -0.00138 0.00000 -0.03015 -0.02956 1.12162 D77 -0.01883 -0.00143 0.00000 -0.01070 -0.01078 -0.02961 D78 3.11597 -0.00112 0.00000 -0.01066 -0.01099 3.10498 D79 2.26107 0.00832 0.00000 0.03412 0.03443 2.29550 D80 -0.88731 0.00862 0.00000 0.03416 0.03422 -0.85309 D81 2.19659 -0.00319 0.00000 -0.02454 -0.02533 2.17126 D82 -0.93594 -0.00316 0.00000 -0.01540 -0.01612 -0.95207 D83 0.03981 0.00263 0.00000 0.01363 0.01398 0.05379 D84 -3.09273 0.00266 0.00000 0.02277 0.02319 -3.06954 D85 -2.25260 -0.00834 0.00000 -0.08012 -0.08004 -2.33264 D86 0.89805 -0.00831 0.00000 -0.07097 -0.07083 0.82722 Item Value Threshold Converged? Maximum Force 0.025934 0.000450 NO RMS Force 0.007566 0.000300 NO Maximum Displacement 0.287222 0.001800 NO RMS Displacement 0.052120 0.001200 NO Predicted change in Energy=-2.797625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112948 1.100453 1.226573 2 6 0 0.379445 0.917950 1.218345 3 6 0 -0.267282 3.455737 0.974094 4 6 0 -1.490251 2.576508 1.123825 5 1 0 -1.588813 0.501821 0.407722 6 1 0 -1.508747 0.685254 2.194217 7 1 0 -2.187405 2.742947 0.261986 8 1 0 -2.030796 2.881986 2.058891 9 1 0 -0.551882 4.520310 0.848133 10 1 0 0.662248 -0.150311 1.213311 11 6 0 0.764429 3.186233 1.884895 12 1 0 1.639295 3.864717 1.854414 13 6 0 1.111556 1.792029 2.022343 14 1 0 2.203848 1.616995 2.079641 15 8 0 -1.682962 2.218520 -2.371485 16 6 0 0.125730 2.859384 -0.979219 17 6 0 0.067204 1.447075 -0.976053 18 1 0 1.097645 3.340948 -1.173981 19 1 0 0.984977 0.860653 -1.125166 20 6 0 -1.101728 1.055830 -1.819108 21 8 0 -1.622574 -0.014505 -2.086507 22 6 0 -1.005523 3.334840 -1.848520 23 8 0 -1.411425 4.444232 -2.150945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503534 0.000000 3 C 2.515205 2.630262 0.000000 4 C 1.526975 2.501103 1.513643 0.000000 5 H 1.120412 2.168943 3.285246 2.197008 0.000000 6 H 1.124892 2.138164 3.271928 2.173229 1.797671 7 H 2.186932 3.291498 2.168419 1.120934 2.324263 8 H 2.170037 3.220749 2.148478 1.122432 2.930340 9 H 3.486177 3.739174 1.109134 2.175984 4.173420 10 H 2.171615 1.105072 3.731600 3.475170 2.478211 11 C 2.882431 2.395331 1.402361 2.456536 3.863399 12 H 3.950972 3.267299 2.139454 3.462268 4.880847 13 C 2.461696 1.395139 2.401655 2.862192 3.400534 14 H 3.463477 2.135167 3.272566 3.934541 4.292226 15 O 3.810644 4.339572 3.837675 3.518876 3.268013 16 C 3.081182 2.943269 2.079790 2.667248 3.228215 17 C 2.522789 2.278783 2.819517 2.847942 2.355999 18 H 3.958434 3.479937 2.547632 3.544219 4.216573 19 H 3.160612 2.421156 3.565039 3.758840 3.017102 20 C 3.046029 3.382161 3.775955 3.335307 2.345837 21 O 3.532612 3.974871 4.821480 4.127601 2.547334 22 C 3.802659 4.143085 2.920062 3.105618 3.668358 23 O 4.762097 5.195575 3.471607 3.770773 4.703281 6 7 8 9 10 6 H 0.000000 7 H 2.903135 0.000000 8 H 2.261963 1.809068 0.000000 9 H 4.175546 2.485462 2.517385 0.000000 10 H 2.524593 4.170910 4.142743 4.839646 0.000000 11 C 3.393804 3.397596 2.817113 2.141800 3.404996 12 H 4.487161 4.293929 3.804884 2.498731 4.181637 13 C 2.849646 3.858270 3.326217 3.404308 2.151533 14 H 3.829442 4.884131 4.419598 4.188066 2.500086 15 O 4.819428 2.732152 4.493263 4.116250 4.895114 16 C 4.179600 2.627688 3.725753 2.560673 3.762089 17 C 3.621409 2.880154 3.958720 3.627078 2.774714 18 H 5.019039 3.634716 4.522085 2.863700 4.251780 19 H 4.155446 3.940968 4.828964 4.432711 2.568011 20 C 4.050897 2.890677 4.385989 4.406714 3.709712 21 O 4.339034 3.665787 5.073522 5.506635 4.015925 22 C 4.859759 2.490265 4.064987 2.980447 4.929762 23 O 5.746287 3.052663 4.532875 3.120748 6.060377 11 12 13 14 15 11 C 0.000000 12 H 1.107547 0.000000 13 C 1.443328 2.145401 0.000000 14 H 2.138308 2.328455 1.107710 0.000000 15 O 5.004294 5.621884 5.224648 5.939836 0.000000 16 C 2.952612 3.366163 3.334738 3.901120 2.370755 17 C 3.419915 4.040793 3.193750 3.732477 2.367581 18 H 3.080859 3.120721 3.551877 3.844706 3.228875 19 H 3.810174 4.281405 3.284858 3.511194 3.242686 20 C 4.662703 5.375670 4.494148 5.142177 1.412374 21 O 5.631566 6.420203 5.255633 5.887282 2.251946 22 C 4.134392 4.581217 4.673956 5.355511 1.406622 23 O 4.754461 5.068100 5.551211 6.241901 2.253034 16 17 18 19 20 16 C 0.000000 17 C 1.413525 0.000000 18 H 1.102023 2.165119 0.000000 19 H 2.180489 1.099287 2.483333 0.000000 20 C 2.337707 1.493391 3.236541 2.207712 0.000000 21 O 3.541453 2.494929 4.414902 2.913658 1.219999 22 C 1.503820 2.339999 2.208699 3.256829 2.281229 23 O 2.499506 3.542551 2.909832 4.431366 3.418669 21 22 23 21 O 0.000000 22 C 3.414015 0.000000 23 O 4.464199 1.219413 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 1.180743 -1.117691 1.048332 2 6 0 1.791723 -1.206057 -0.322619 3 6 0 1.255310 1.287978 0.317952 4 6 0 0.904091 0.332532 1.438168 5 1 0 0.249882 -1.738488 1.106911 6 1 0 1.906830 -1.564607 1.782122 7 1 0 -0.171414 0.461718 1.726424 8 1 0 1.527392 0.596018 2.333671 9 1 0 1.003401 2.333548 0.589065 10 1 0 1.923634 -2.254379 -0.646355 11 6 0 2.515223 1.076550 -0.260439 12 1 0 2.835353 1.808848 -1.027195 13 6 0 2.809520 -0.294157 -0.603583 14 1 0 3.315154 -0.400712 -1.583379 15 8 0 -2.352637 -0.009035 0.149936 16 6 0 -0.350917 0.733036 -0.881048 17 6 0 -0.345788 -0.680142 -0.911954 18 1 0 -0.136763 1.276210 -1.815689 19 1 0 -0.092425 -1.206576 -1.843140 20 6 0 -1.588207 -1.137293 -0.220849 21 8 0 -2.026465 -2.236058 0.077552 22 6 0 -1.617895 1.143423 -0.182604 23 8 0 -2.081382 2.227510 0.128690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3122719 0.7627062 0.5833300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5473207349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005914 -0.000307 -0.004599 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.235983643799E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0005 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 -0.000541458 0.004179061 0.003136320 2 6 -0.033833925 -0.020208023 0.043894254 3 6 -0.038390122 0.011588082 0.030096367 4 6 0.004648234 -0.002470018 -0.002918277 5 1 -0.002872361 -0.001374315 0.002950406 6 1 -0.000236448 -0.000007826 0.000475548 7 1 -0.000748726 -0.000375345 0.000448659 8 1 -0.000567519 0.000964010 -0.000275340 9 1 0.005838480 -0.000873153 -0.011608158 10 1 0.006713265 0.002498416 -0.013201449 11 6 0.030641627 -0.037581593 -0.050195912 12 1 -0.007307466 0.007523362 0.020478910 13 6 0.011970754 0.035195998 -0.060488894 14 1 -0.003837187 -0.006573795 0.021283597 15 8 0.000571217 -0.000347515 0.001579731 16 6 0.011395554 -0.006365705 -0.009609097 17 6 0.029925479 0.012514634 -0.023923783 18 1 -0.002294464 0.008021594 0.014087777 19 1 -0.002946452 -0.006277572 0.010597465 20 6 -0.005016218 -0.002165157 0.016367375 21 8 0.000062047 0.004136357 -0.004476958 22 6 -0.002225022 0.002357217 0.014717873 23 8 -0.000949289 -0.004358713 -0.003416413 ------------------------------------------------------------------- Cartesian Forces: Max 0.060488894 RMS 0.017168583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021098966 RMS 0.006042872 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 --- -0.10158 -0.00050 0.00239 0.00568 0.00824 Eigenvalues --- 0.01133 0.01289 0.01369 0.01980 0.02137 Eigenvalues --- 0.02374 0.02530 0.02654 0.02879 0.03048 Eigenvalues --- 0.03427 0.03587 0.03684 0.03991 0.03996 Eigenvalues --- 0.04184 0.04485 0.04715 0.04859 0.05139 Eigenvalues --- 0.05415 0.06431 0.07009 0.07232 0.07446 Eigenvalues --- 0.07523 0.08211 0.09380 0.10745 0.11771 Eigenvalues --- 0.12836 0.14954 0.16865 0.17733 0.22159 Eigenvalues --- 0.24220 0.25977 0.26083 0.28248 0.29940 Eigenvalues --- 0.31165 0.31246 0.31829 0.32191 0.32292 Eigenvalues --- 0.32450 0.33144 0.33353 0.33670 0.34125 Eigenvalues --- 0.36221 0.37716 0.37931 0.45382 0.47650 Eigenvalues --- 0.55217 1.10486 1.11254 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A15 A9 1 0.62983 0.55848 0.15441 -0.13405 -0.12891 R19 R6 D67 D73 D20 1 -0.12082 -0.11480 0.10951 0.10389 0.09373 RFO step: Lambda0=3.181309601D-03 Lambda=-5.36458635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.05161414 RMS(Int)= 0.00210051 Iteration 2 RMS(Cart)= 0.00285419 RMS(Int)= 0.00111087 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00111087 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84127 0.00366 0.00000 -0.01099 -0.01150 2.82977 R2 2.88557 0.00078 0.00000 -0.00154 -0.00264 2.88292 R3 2.11727 -0.00020 0.00000 -0.00033 -0.00033 2.11694 R4 2.12574 0.00050 0.00000 0.00129 0.00129 2.12702 R5 2.08828 -0.00064 0.00000 -0.00162 -0.00162 2.08667 R6 2.63643 -0.00837 0.00000 -0.01177 -0.01271 2.62372 R7 4.30628 -0.00335 0.00000 -0.06191 -0.06295 4.24333 R8 2.86037 -0.00084 0.00000 -0.02446 -0.02478 2.83559 R9 2.09596 -0.00102 0.00000 -0.00762 -0.00762 2.08834 R10 2.65008 -0.00629 0.00000 -0.00179 0.00024 2.65032 R11 3.93023 -0.01071 0.00000 0.19061 0.19136 4.12159 R12 2.11826 0.00006 0.00000 0.00087 0.00087 2.11913 R13 2.12109 0.00031 0.00000 0.00294 0.00294 2.12403 R14 2.09296 -0.00173 0.00000 -0.00386 -0.00386 2.08910 R15 2.72749 -0.02110 0.00000 -0.01987 -0.01863 2.70886 R16 2.09327 -0.00164 0.00000 -0.00343 -0.00343 2.08984 R17 2.66900 -0.00405 0.00000 -0.00227 -0.00228 2.66672 R18 2.65813 -0.00353 0.00000 0.00473 0.00520 2.66334 R19 2.67118 0.00147 0.00000 -0.00419 -0.00427 2.66690 R20 2.08252 -0.00101 0.00000 -0.00857 -0.00857 2.07395 R21 2.84181 -0.00412 0.00000 -0.01211 -0.01181 2.83000 R22 2.07735 -0.00055 0.00000 -0.00279 -0.00279 2.07456 R23 2.82210 -0.00296 0.00000 0.00076 0.00029 2.82239 R24 2.30546 -0.00267 0.00000 -0.00040 -0.00040 2.30506 R25 2.30436 -0.00280 0.00000 0.00000 0.00000 2.30436 A1 1.94145 -0.00080 0.00000 0.01388 0.01221 1.95366 A2 1.93128 0.00147 0.00000 0.00005 0.00090 1.93218 A3 1.88510 0.00033 0.00000 -0.00352 -0.00332 1.88178 A4 1.94159 -0.00034 0.00000 -0.00686 -0.00657 1.93502 A5 1.90470 0.00055 0.00000 -0.00566 -0.00499 1.89971 A6 1.85671 -0.00122 0.00000 0.00145 0.00117 1.85788 A7 1.95129 0.00119 0.00000 0.00516 0.00475 1.95604 A8 2.02825 -0.00234 0.00000 0.02646 0.02787 2.05613 A9 1.41120 0.01559 0.00000 0.07202 0.07482 1.48602 A10 2.06460 0.00681 0.00000 0.00543 0.00301 2.06761 A11 1.82879 0.00035 0.00000 -0.01496 -0.01643 1.81236 A12 2.07302 -0.02070 0.00000 -0.08385 -0.08781 1.98520 A13 1.94061 -0.00047 0.00000 0.02619 0.02402 1.96463 A14 2.00263 -0.00090 0.00000 0.03819 0.03668 2.03931 A15 1.64991 0.01539 0.00000 0.00179 0.00308 1.65299 A16 2.03420 0.00783 0.00000 0.03497 0.03026 2.06445 A17 1.78958 -0.00164 0.00000 -0.01717 -0.01687 1.77271 A18 1.99968 -0.02031 0.00000 -0.10326 -0.10372 1.89596 A19 1.94821 0.00164 0.00000 0.01137 0.00988 1.95808 A20 1.92724 -0.00056 0.00000 0.00028 0.00072 1.92796 A21 1.90289 -0.00018 0.00000 -0.00426 -0.00387 1.89902 A22 1.91793 0.00102 0.00000 0.00164 0.00178 1.91970 A23 1.88959 -0.00187 0.00000 -0.00464 -0.00391 1.88569 A24 1.87610 -0.00016 0.00000 -0.00519 -0.00543 1.87068 A25 2.03257 0.00562 0.00000 0.01887 0.01728 2.04985 A26 2.00912 0.00514 0.00000 0.00972 0.00944 2.01856 A27 1.98711 0.00107 0.00000 0.02132 0.02029 2.00740 A28 2.00877 0.00792 0.00000 0.02168 0.01747 2.02625 A29 2.03562 0.00424 0.00000 0.02753 0.02745 2.06307 A30 1.97656 0.00011 0.00000 0.01974 0.01858 1.99514 A31 1.88569 0.00045 0.00000 -0.00004 0.00008 1.88577 A32 1.85101 0.00152 0.00000 -0.01993 -0.02054 1.83047 A33 1.77965 -0.00423 0.00000 -0.05034 -0.05024 1.72941 A34 1.88610 -0.00571 0.00000 -0.02021 -0.01857 1.86752 A35 2.06408 0.00462 0.00000 0.04133 0.04006 2.10414 A36 1.86089 -0.00072 0.00000 0.00293 0.00176 1.86265 A37 2.00768 0.00316 0.00000 0.03281 0.03102 2.03870 A38 1.80131 0.00030 0.00000 0.03848 0.03646 1.83777 A39 1.46295 -0.00156 0.00000 0.01189 0.01254 1.47549 A40 2.20190 -0.00564 0.00000 -0.08078 -0.08099 2.12091 A41 2.09223 0.00633 0.00000 0.02036 0.01905 2.11129 A42 1.86806 -0.00108 0.00000 0.00054 0.00198 1.87004 A43 2.02323 0.00158 0.00000 0.00717 0.00641 2.02964 A44 1.90417 0.00047 0.00000 -0.00320 -0.00399 1.90018 A45 2.04971 -0.00540 0.00000 -0.00524 -0.00485 2.04486 A46 2.32918 0.00494 0.00000 0.00847 0.00886 2.33803 A47 1.90317 0.00065 0.00000 -0.00084 -0.00048 1.90270 A48 2.05952 -0.00541 0.00000 -0.01242 -0.01261 2.04691 A49 2.32048 0.00475 0.00000 0.01324 0.01306 2.33354 D1 -3.06449 0.00217 0.00000 0.00824 0.00819 -3.05630 D2 0.77545 -0.00767 0.00000 -0.03907 -0.03893 0.73653 D3 -1.27808 0.00828 0.00000 0.01864 0.01912 -1.25896 D4 -0.89695 0.00222 0.00000 0.00940 0.00919 -0.88776 D5 2.94299 -0.00761 0.00000 -0.03790 -0.03793 2.90506 D6 0.88946 0.00834 0.00000 0.01980 0.02012 0.90957 D7 1.12885 0.00176 0.00000 0.00914 0.00916 1.13801 D8 -1.31439 -0.00808 0.00000 -0.03817 -0.03796 -1.35235 D9 2.91526 0.00787 0.00000 0.01954 0.02009 2.93535 D10 0.04790 -0.00160 0.00000 -0.05008 -0.04948 -0.00158 D11 2.18689 0.00046 0.00000 -0.03988 -0.03973 2.14716 D12 -2.03882 -0.00017 0.00000 -0.04861 -0.04823 -2.08705 D13 -2.11378 -0.00268 0.00000 -0.05527 -0.05474 -2.16852 D14 0.02520 -0.00063 0.00000 -0.04507 -0.04499 -0.01979 D15 2.08268 -0.00126 0.00000 -0.05380 -0.05348 2.02919 D16 2.12607 -0.00132 0.00000 -0.04954 -0.04932 2.07675 D17 -2.01814 0.00073 0.00000 -0.03934 -0.03956 -2.05770 D18 0.03934 0.00010 0.00000 -0.04807 -0.04806 -0.00872 D19 -0.83924 0.00572 0.00000 0.09148 0.09206 -0.74718 D20 3.06583 -0.00918 0.00000 -0.00032 0.00007 3.06589 D21 3.04734 -0.00214 0.00000 0.04030 0.04026 3.08760 D22 0.66922 -0.01704 0.00000 -0.05150 -0.05174 0.61748 D23 0.79988 0.01299 0.00000 0.15304 0.15151 0.95138 D24 -1.57824 -0.00192 0.00000 0.06124 0.05951 -1.51873 D25 1.52515 -0.00705 0.00000 -0.06479 -0.06546 1.45969 D26 -2.67602 -0.00087 0.00000 -0.04111 -0.04179 -2.71781 D27 -0.62103 -0.00154 0.00000 -0.04406 -0.04426 -0.66528 D28 -2.83333 -0.00239 0.00000 -0.04236 -0.04306 -2.87640 D29 -0.75132 0.00379 0.00000 -0.01868 -0.01940 -0.77072 D30 1.30367 0.00312 0.00000 -0.02163 -0.02186 1.28181 D31 -0.48127 -0.01103 0.00000 -0.12674 -0.12377 -0.60504 D32 1.60075 -0.00486 0.00000 -0.10305 -0.10011 1.50064 D33 -2.62745 -0.00553 0.00000 -0.10600 -0.10257 -2.73002 D34 3.09097 -0.00095 0.00000 -0.02167 -0.02189 3.06908 D35 0.94666 -0.00209 0.00000 -0.03099 -0.03096 0.91570 D36 -1.09765 -0.00139 0.00000 -0.02300 -0.02320 -1.12085 D37 -0.83687 0.00935 0.00000 0.09620 0.09692 -0.73995 D38 -2.98117 0.00822 0.00000 0.08688 0.08784 -2.89333 D39 1.25770 0.00891 0.00000 0.09487 0.09560 1.35330 D40 1.25275 -0.00560 0.00000 -0.00867 -0.00936 1.24339 D41 -0.89155 -0.00673 0.00000 -0.01799 -0.01843 -0.90998 D42 -2.93587 -0.00603 0.00000 -0.01000 -0.01067 -2.94654 D43 -3.05906 0.00902 0.00000 0.02442 0.02294 -3.03613 D44 0.83188 -0.00595 0.00000 -0.04598 -0.04723 0.78464 D45 -0.74706 0.01578 0.00000 0.14498 0.14614 -0.60092 D46 -3.13930 0.00080 0.00000 0.07459 0.07597 -3.06333 D47 1.34191 0.00290 0.00000 0.06332 0.06333 1.40524 D48 -1.05034 -0.01208 0.00000 -0.00707 -0.00684 -1.05718 D49 -0.84493 0.00392 0.00000 -0.02828 -0.02915 -0.87408 D50 -3.01577 0.00008 0.00000 -0.04129 -0.04199 -3.05776 D51 1.14499 0.00120 0.00000 -0.04389 -0.04488 1.10011 D52 -2.81533 0.00047 0.00000 -0.05292 -0.05186 -2.86719 D53 1.29701 -0.00337 0.00000 -0.06593 -0.06470 1.23231 D54 -0.82542 -0.00225 0.00000 -0.06853 -0.06758 -0.89300 D55 1.24706 0.00451 0.00000 -0.01968 -0.01990 1.22716 D56 -0.92378 0.00067 0.00000 -0.03269 -0.03274 -0.95652 D57 -3.04621 0.00179 0.00000 -0.03529 -0.03562 -3.08183 D58 0.01137 0.00025 0.00000 -0.04001 -0.04108 -0.02971 D59 2.41511 0.01629 0.00000 0.05204 0.05123 2.46634 D60 -2.40036 -0.01624 0.00000 -0.10767 -0.10837 -2.50873 D61 0.00339 -0.00020 0.00000 -0.01563 -0.01607 -0.01268 D62 -0.07248 -0.00302 0.00000 -0.00767 -0.00763 -0.08011 D63 3.05417 -0.00290 0.00000 -0.00633 -0.00639 3.04778 D64 0.06338 0.00247 0.00000 0.00760 0.00777 0.07115 D65 -3.07241 0.00274 0.00000 0.01017 0.01027 -3.06214 D66 -0.36144 0.00041 0.00000 0.04164 0.04416 -0.31729 D67 -1.93955 0.00056 0.00000 0.00060 0.00238 -1.93717 D68 1.99286 -0.00698 0.00000 -0.03129 -0.02969 1.96316 D69 1.62052 -0.00131 0.00000 -0.01336 -0.01302 1.60750 D70 0.04241 -0.00116 0.00000 -0.05440 -0.05479 -0.01238 D71 -2.30837 -0.00870 0.00000 -0.08629 -0.08686 -2.39523 D72 -2.36862 0.00654 0.00000 0.07256 0.07370 -2.29492 D73 2.33645 0.00669 0.00000 0.03152 0.03192 2.36838 D74 -0.01433 -0.00085 0.00000 -0.00036 -0.00015 -0.01447 D75 -2.01297 0.00035 0.00000 0.02661 0.02655 -1.98642 D76 1.12162 -0.00002 0.00000 0.02339 0.02334 1.14496 D77 -0.02961 -0.00093 0.00000 -0.00439 -0.00462 -0.03423 D78 3.10498 -0.00130 0.00000 -0.00761 -0.00782 3.09715 D79 2.29550 0.00752 0.00000 0.08368 0.08401 2.37951 D80 -0.85309 0.00715 0.00000 0.08046 0.08080 -0.77229 D81 2.17126 -0.00282 0.00000 -0.00254 -0.00307 2.16819 D82 -0.95207 -0.00283 0.00000 -0.00397 -0.00439 -0.95646 D83 0.05379 0.00238 0.00000 0.00499 0.00486 0.05865 D84 -3.06954 0.00238 0.00000 0.00355 0.00353 -3.06600 D85 -2.33264 -0.00734 0.00000 -0.03243 -0.03215 -2.36479 D86 0.82722 -0.00734 0.00000 -0.03387 -0.03347 0.79375 Item Value Threshold Converged? Maximum Force 0.021099 0.000450 NO RMS Force 0.006043 0.000300 NO Maximum Displacement 0.263623 0.001800 NO RMS Displacement 0.053036 0.001200 NO Predicted change in Energy=-2.420015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155008 1.122798 1.241384 2 6 0 0.325672 0.906089 1.186853 3 6 0 -0.304897 3.477519 1.039569 4 6 0 -1.518049 2.602052 1.155403 5 1 0 -1.670791 0.537912 0.437140 6 1 0 -1.527134 0.713488 2.221640 7 1 0 -2.208096 2.786797 0.290976 8 1 0 -2.070442 2.894461 2.089592 9 1 0 -0.562634 4.543465 0.903245 10 1 0 0.587435 -0.166359 1.161773 11 6 0 0.787619 3.157455 1.858679 12 1 0 1.646560 3.853414 1.857473 13 6 0 1.133669 1.767594 1.916671 14 1 0 2.221481 1.569816 1.940138 15 8 0 -1.648466 2.165356 -2.362580 16 6 0 0.156746 2.874205 -1.004910 17 6 0 0.135141 1.463326 -0.980020 18 1 0 1.102389 3.415539 -1.136057 19 1 0 1.058315 0.881990 -1.102431 20 6 0 -1.035196 1.026396 -1.798607 21 8 0 -1.539432 -0.056748 -2.044427 22 6 0 -0.993881 3.307748 -1.859787 23 8 0 -1.446959 4.395296 -2.174312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497448 0.000000 3 C 2.511599 2.651709 0.000000 4 C 1.525577 2.505312 1.500532 0.000000 5 H 1.120237 2.164137 3.296949 2.190869 0.000000 6 H 1.125572 2.130908 3.245154 2.168783 1.798861 7 H 2.186587 3.280188 2.158623 1.121396 2.316796 8 H 2.167088 3.241902 2.135335 1.123988 2.905795 9 H 3.488009 3.755000 1.105103 2.178413 4.182071 10 H 2.168956 1.104216 3.753537 3.478104 2.474000 11 C 2.880049 2.394451 1.402489 2.473697 3.863490 12 H 3.960381 3.298667 2.149058 3.474703 4.900481 13 C 2.471805 1.388411 2.400547 2.882267 3.400901 14 H 3.476890 2.145242 3.291344 3.957955 4.298094 15 O 3.784043 4.252228 3.886073 3.547381 3.238441 16 C 3.135915 2.950566 2.181054 2.746991 3.298130 17 C 2.591347 2.245474 2.886060 2.930831 2.475101 18 H 4.000592 3.506642 2.591842 3.574808 4.294906 19 H 3.232685 2.403781 3.630878 3.833286 3.152251 20 C 3.043878 3.283200 3.820547 3.382605 2.375113 21 O 3.512217 3.853160 4.850376 4.160360 2.555201 22 C 3.797003 4.097707 2.984926 3.140721 3.661430 23 O 4.739352 5.158897 3.532089 3.782563 4.663603 6 7 8 9 10 6 H 0.000000 7 H 2.913723 0.000000 8 H 2.251503 1.807086 0.000000 9 H 4.163790 2.483606 2.529845 0.000000 10 H 2.523659 4.158655 4.158580 4.855094 0.000000 11 C 3.385675 3.401380 2.879410 2.158022 3.401984 12 H 4.479295 4.295341 3.845722 2.503449 4.214774 13 C 2.878198 3.853447 3.400891 3.407336 2.146723 14 H 3.855471 4.880771 4.494177 4.203454 2.508040 15 O 4.810167 2.782217 4.531169 4.183306 4.780921 16 C 4.232585 2.698043 3.812705 2.635335 3.758329 17 C 3.684568 2.976200 4.041691 3.677069 2.729051 18 H 5.048723 3.659379 4.554470 2.864136 4.286629 19 H 4.214544 4.029803 4.901854 4.478460 2.539169 20 C 4.062302 2.973393 4.436158 4.460168 3.580425 21 O 4.335060 3.739916 5.107027 5.550213 3.849064 22 C 4.865448 2.524181 4.114291 3.057339 4.868244 23 O 5.734678 3.040435 4.563126 3.205518 6.006406 11 12 13 14 15 11 C 0.000000 12 H 1.105504 0.000000 13 C 1.433467 2.148768 0.000000 14 H 2.140839 2.356308 1.105894 0.000000 15 O 4.973711 5.613874 5.119617 5.817606 0.000000 16 C 2.945908 3.372185 3.273317 3.825947 2.367388 17 C 3.369572 4.006030 3.079036 3.590471 2.363381 18 H 3.022273 3.073936 3.469273 3.757930 3.261061 19 H 3.744220 4.235141 3.147213 3.329157 3.249872 20 C 4.608667 5.343292 4.365392 4.987932 1.411168 21 O 5.566014 6.376891 5.115076 5.715500 2.247411 22 C 4.125933 4.592135 4.600020 5.272418 1.409376 23 O 4.773951 5.110654 5.504599 6.194311 2.246927 16 17 18 19 20 16 C 0.000000 17 C 1.411264 0.000000 18 H 1.097490 2.184274 0.000000 19 H 2.188894 1.097810 2.534155 0.000000 20 C 2.337751 1.493546 3.273568 2.210951 0.000000 21 O 3.542330 2.499556 4.456583 2.918369 1.219788 22 C 1.497570 2.334646 2.220305 3.266404 2.282546 23 O 2.500618 3.539184 2.921827 4.446194 3.414702 21 22 23 21 O 0.000000 22 C 3.413437 0.000000 23 O 4.454898 1.219412 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 1.179099 -1.072342 1.112786 2 6 0 1.727200 -1.227247 -0.272111 3 6 0 1.309742 1.316698 0.348883 4 6 0 0.937683 0.391097 1.469789 5 1 0 0.241968 -1.673335 1.237385 6 1 0 1.931423 -1.502467 1.831057 7 1 0 -0.133315 0.552202 1.760543 8 1 0 1.567415 0.654886 2.362651 9 1 0 1.069255 2.371845 0.572678 10 1 0 1.821620 -2.287774 -0.564791 11 6 0 2.502666 1.037320 -0.333652 12 1 0 2.839212 1.768233 -1.091703 13 6 0 2.710618 -0.337342 -0.682777 14 1 0 3.171885 -0.490055 -1.676211 15 8 0 -2.330451 -0.029914 0.156029 16 6 0 -0.369422 0.745053 -0.920222 17 6 0 -0.339421 -0.665633 -0.947254 18 1 0 -0.115216 1.325831 -1.816079 19 1 0 -0.073599 -1.207524 -1.864248 20 6 0 -1.554634 -1.145810 -0.223813 21 8 0 -1.970286 -2.247434 0.094844 22 6 0 -1.619743 1.135617 -0.194361 23 8 0 -2.102184 2.205309 0.137264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890277 0.7699102 0.5929114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4634917571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007262 -0.004001 -0.000350 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.375728252834E-03 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001554055 0.004281256 0.002654552 2 6 -0.023926503 -0.019145289 0.037092791 3 6 -0.017687650 0.007989498 0.035284094 4 6 0.002997194 -0.002918220 -0.003025565 5 1 -0.001673659 -0.001006973 0.001243117 6 1 -0.000244931 -0.000396679 0.000167116 7 1 -0.000425622 -0.000390600 -0.000158387 8 1 -0.000541835 0.001041184 -0.000325640 9 1 0.005030497 -0.000324579 -0.009688651 10 1 0.005636910 0.001326571 -0.012039840 11 6 0.013821277 -0.020994971 -0.052492164 12 1 -0.005875980 0.005233741 0.017604032 13 6 0.007355893 0.027322186 -0.047718713 14 1 -0.002907819 -0.006656719 0.018273569 15 8 0.000240234 -0.000121098 0.002034089 16 6 0.008035007 -0.013858305 -0.011449670 17 6 0.024934194 0.015789981 -0.021047358 18 1 -0.002737718 0.006800247 0.013257914 19 1 -0.001855794 -0.005396899 0.010234078 20 6 -0.005410411 -0.000159769 0.013880732 21 8 0.000586232 0.003071911 -0.003669333 22 6 -0.003787057 0.001721609 0.012649383 23 8 -0.000008404 -0.003208083 -0.002760146 ------------------------------------------------------------------- Cartesian Forces: Max 0.052492164 RMS 0.014260953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017520940 RMS 0.004840358 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 --- -0.10131 0.00094 0.00243 0.00562 0.00841 Eigenvalues --- 0.01119 0.01278 0.01364 0.02017 0.02155 Eigenvalues --- 0.02427 0.02564 0.02631 0.02920 0.03043 Eigenvalues --- 0.03390 0.03574 0.03696 0.03976 0.03988 Eigenvalues --- 0.04146 0.04454 0.04675 0.04812 0.05025 Eigenvalues --- 0.05342 0.06416 0.06953 0.07224 0.07363 Eigenvalues --- 0.07465 0.08144 0.09365 0.10698 0.11725 Eigenvalues --- 0.12697 0.14943 0.16727 0.17737 0.22294 Eigenvalues --- 0.24430 0.25957 0.26051 0.28224 0.29919 Eigenvalues --- 0.31139 0.31234 0.31822 0.32187 0.32292 Eigenvalues --- 0.32450 0.33129 0.33350 0.33675 0.34135 Eigenvalues --- 0.36199 0.37709 0.37908 0.45336 0.47482 Eigenvalues --- 0.54772 1.10485 1.11255 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A15 A9 1 0.62817 0.55764 0.15553 -0.13436 -0.13079 R19 R6 D67 D73 R10 1 -0.12543 -0.11415 0.10677 0.10461 -0.10234 RFO step: Lambda0=9.708116517D-04 Lambda=-4.19471131D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04902692 RMS(Int)= 0.00277213 Iteration 2 RMS(Cart)= 0.00306646 RMS(Int)= 0.00154129 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00154128 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82977 0.00305 0.00000 -0.00709 -0.00784 2.82193 R2 2.88292 0.00033 0.00000 -0.00190 -0.00306 2.87986 R3 2.11694 0.00040 0.00000 0.00143 0.00143 2.11837 R4 2.12702 0.00037 0.00000 0.00095 0.00095 2.12798 R5 2.08667 0.00032 0.00000 -0.00203 -0.00203 2.08464 R6 2.62372 -0.00550 0.00000 -0.01215 -0.01166 2.61206 R7 4.24333 -0.00290 0.00000 0.03160 0.03196 4.27529 R8 2.83559 0.00061 0.00000 -0.00859 -0.00874 2.82685 R9 2.08834 -0.00029 0.00000 -0.00167 -0.00167 2.08667 R10 2.65032 -0.01535 0.00000 -0.06594 -0.06509 2.58523 R11 4.12159 -0.00767 0.00000 0.04747 0.04683 4.16842 R12 2.11913 0.00032 0.00000 0.00134 0.00134 2.12047 R13 2.12403 0.00027 0.00000 0.00198 0.00198 2.12601 R14 2.08910 -0.00129 0.00000 -0.00604 -0.00604 2.08306 R15 2.70886 -0.01174 0.00000 -0.02484 -0.02335 2.68551 R16 2.08984 -0.00128 0.00000 -0.00758 -0.00758 2.08226 R17 2.66672 -0.00372 0.00000 -0.00210 -0.00261 2.66411 R18 2.66334 -0.00348 0.00000 -0.00296 -0.00358 2.65976 R19 2.66690 -0.00444 0.00000 -0.02907 -0.02857 2.63834 R20 2.07395 -0.00059 0.00000 -0.00637 -0.00637 2.06759 R21 2.83000 -0.00266 0.00000 -0.00663 -0.00647 2.82352 R22 2.07456 0.00016 0.00000 -0.00513 -0.00513 2.06943 R23 2.82239 -0.00221 0.00000 -0.00295 -0.00270 2.81969 R24 2.30506 -0.00223 0.00000 -0.00072 -0.00072 2.30434 R25 2.30436 -0.00215 0.00000 -0.00064 -0.00064 2.30372 A1 1.95366 -0.00154 0.00000 0.00980 0.00751 1.96116 A2 1.93218 0.00088 0.00000 -0.00428 -0.00327 1.92890 A3 1.88178 0.00068 0.00000 -0.00269 -0.00232 1.87946 A4 1.93502 0.00026 0.00000 -0.00217 -0.00156 1.93346 A5 1.89971 0.00070 0.00000 -0.00140 -0.00065 1.89906 A6 1.85788 -0.00093 0.00000 0.00027 -0.00010 1.85778 A7 1.95604 0.00095 0.00000 0.02628 0.02529 1.98133 A8 2.05613 -0.00134 0.00000 0.02001 0.02054 2.07667 A9 1.48602 0.01170 0.00000 0.06103 0.06308 1.54910 A10 2.06761 0.00540 0.00000 0.02822 0.02164 2.08925 A11 1.81236 0.00012 0.00000 -0.01951 -0.02195 1.79041 A12 1.98520 -0.01752 0.00000 -0.13441 -0.13572 1.84948 A13 1.96463 -0.00034 0.00000 0.01407 0.01205 1.97668 A14 2.03931 0.00111 0.00000 0.03872 0.03831 2.07762 A15 1.65299 0.00989 0.00000 0.03725 0.03940 1.69238 A16 2.06445 0.00425 0.00000 0.03133 0.02518 2.08963 A17 1.77271 -0.00098 0.00000 -0.02173 -0.02185 1.75086 A18 1.89596 -0.01531 0.00000 -0.13195 -0.13308 1.76288 A19 1.95808 0.00128 0.00000 0.01508 0.01341 1.97150 A20 1.92796 -0.00058 0.00000 -0.00286 -0.00208 1.92589 A21 1.89902 0.00012 0.00000 -0.00041 -0.00022 1.89881 A22 1.91970 0.00061 0.00000 -0.00131 -0.00111 1.91860 A23 1.88569 -0.00145 0.00000 -0.00889 -0.00815 1.87754 A24 1.87068 -0.00006 0.00000 -0.00252 -0.00280 1.86788 A25 2.04985 0.00326 0.00000 0.04202 0.03785 2.08770 A26 2.01856 0.00503 0.00000 0.02742 0.02450 2.04306 A27 2.00740 0.00043 0.00000 0.02815 0.02273 2.03013 A28 2.02625 0.00420 0.00000 0.02192 0.01960 2.04585 A29 2.06307 0.00284 0.00000 0.02219 0.01822 2.08128 A30 1.99514 0.00081 0.00000 0.04064 0.03731 2.03245 A31 1.88577 -0.00079 0.00000 -0.00492 -0.00532 1.88045 A32 1.83047 0.00226 0.00000 0.01365 0.01249 1.84296 A33 1.72941 -0.00450 0.00000 -0.06831 -0.06744 1.66197 A34 1.86752 -0.00529 0.00000 -0.06606 -0.06527 1.80226 A35 2.10414 0.00322 0.00000 0.04988 0.04824 2.15238 A36 1.86265 -0.00011 0.00000 0.00804 0.00788 1.87053 A37 2.03870 0.00265 0.00000 0.03458 0.02883 2.06753 A38 1.83777 0.00035 0.00000 0.00875 0.00664 1.84441 A39 1.47549 -0.00110 0.00000 -0.02924 -0.02757 1.44792 A40 2.12091 -0.00607 0.00000 -0.08020 -0.08049 2.04043 A41 2.11129 0.00446 0.00000 0.05374 0.05192 2.16321 A42 1.87004 -0.00034 0.00000 -0.00067 -0.00130 1.86873 A43 2.02964 0.00172 0.00000 0.03071 0.02667 2.05631 A44 1.90018 0.00052 0.00000 -0.00032 0.00025 1.90044 A45 2.04486 -0.00381 0.00000 -0.01380 -0.01408 2.03078 A46 2.33803 0.00329 0.00000 0.01411 0.01383 2.35186 A47 1.90270 0.00054 0.00000 -0.00366 -0.00324 1.89946 A48 2.04691 -0.00368 0.00000 -0.01006 -0.01029 2.03662 A49 2.33354 0.00315 0.00000 0.01367 0.01345 2.34699 D1 -3.05630 0.00193 0.00000 0.02756 0.02738 -3.02892 D2 0.73653 -0.00714 0.00000 -0.08644 -0.08627 0.65026 D3 -1.25896 0.00670 0.00000 0.03087 0.03107 -1.22789 D4 -0.88776 0.00179 0.00000 0.02871 0.02839 -0.85938 D5 2.90506 -0.00728 0.00000 -0.08530 -0.08526 2.81980 D6 0.90957 0.00657 0.00000 0.03202 0.03208 0.94165 D7 1.13801 0.00155 0.00000 0.02515 0.02518 1.16319 D8 -1.35235 -0.00752 0.00000 -0.08886 -0.08847 -1.44082 D9 2.93535 0.00632 0.00000 0.02846 0.02887 2.96421 D10 -0.00158 -0.00130 0.00000 -0.00821 -0.00770 -0.00928 D11 2.14716 -0.00003 0.00000 -0.00127 -0.00104 2.14611 D12 -2.08705 -0.00037 0.00000 -0.00623 -0.00576 -2.09281 D13 -2.16852 -0.00151 0.00000 -0.00819 -0.00777 -2.17630 D14 -0.01979 -0.00024 0.00000 -0.00126 -0.00112 -0.02091 D15 2.02919 -0.00058 0.00000 -0.00621 -0.00583 2.02336 D16 2.07675 -0.00095 0.00000 -0.00643 -0.00638 2.07037 D17 -2.05770 0.00032 0.00000 0.00051 0.00028 -2.05742 D18 -0.00872 -0.00002 0.00000 -0.00445 -0.00443 -0.01315 D19 -0.74718 0.00488 0.00000 0.07688 0.07804 -0.66913 D20 3.06589 -0.00698 0.00000 -0.06321 -0.06206 3.00383 D21 3.08760 -0.00289 0.00000 -0.04352 -0.04405 3.04355 D22 0.61748 -0.01475 0.00000 -0.18360 -0.18415 0.43333 D23 0.95138 0.00841 0.00000 0.08377 0.08338 1.03476 D24 -1.51873 -0.00346 0.00000 -0.05631 -0.05672 -1.57546 D25 1.45969 -0.00534 0.00000 -0.05133 -0.05107 1.40863 D26 -2.71781 -0.00097 0.00000 -0.00274 -0.00397 -2.72178 D27 -0.66528 -0.00092 0.00000 -0.00196 -0.00250 -0.66778 D28 -2.87640 -0.00165 0.00000 -0.01026 -0.01129 -2.88768 D29 -0.77072 0.00271 0.00000 0.03832 0.03581 -0.73491 D30 1.28181 0.00276 0.00000 0.03910 0.03728 1.31910 D31 -0.60504 -0.00671 0.00000 -0.08220 -0.07834 -0.68338 D32 1.50064 -0.00235 0.00000 -0.03362 -0.03124 1.46940 D33 -2.73002 -0.00230 0.00000 -0.03284 -0.02976 -2.75978 D34 3.06908 -0.00109 0.00000 -0.03189 -0.03120 3.03787 D35 0.91570 -0.00169 0.00000 -0.03786 -0.03724 0.87846 D36 -1.12085 -0.00112 0.00000 -0.02904 -0.02870 -1.14955 D37 -0.73995 0.00724 0.00000 0.09200 0.09276 -0.64719 D38 -2.89333 0.00664 0.00000 0.08603 0.08673 -2.80661 D39 1.35330 0.00721 0.00000 0.09485 0.09527 1.44857 D40 1.24339 -0.00441 0.00000 -0.02751 -0.02785 1.21554 D41 -0.90998 -0.00500 0.00000 -0.03348 -0.03388 -0.94387 D42 -2.94654 -0.00443 0.00000 -0.02466 -0.02534 -2.97188 D43 -3.03613 0.00664 0.00000 0.05055 0.05002 -2.98610 D44 0.78464 -0.00589 0.00000 -0.09838 -0.09961 0.68503 D45 -0.60092 0.01359 0.00000 0.17528 0.17751 -0.42341 D46 -3.06333 0.00105 0.00000 0.02636 0.02788 -3.03546 D47 1.40524 0.00348 0.00000 0.06765 0.06909 1.47433 D48 -1.05718 -0.00906 0.00000 -0.08128 -0.08054 -1.13772 D49 -0.87408 0.00206 0.00000 0.00947 0.00873 -0.86534 D50 -3.05776 -0.00039 0.00000 -0.02090 -0.01967 -3.07744 D51 1.10011 0.00073 0.00000 -0.00308 -0.00408 1.09603 D52 -2.86719 0.00001 0.00000 -0.01090 -0.00962 -2.87681 D53 1.23231 -0.00244 0.00000 -0.04127 -0.03803 1.19428 D54 -0.89300 -0.00132 0.00000 -0.02345 -0.02243 -0.91543 D55 1.22716 0.00313 0.00000 0.02955 0.02741 1.25457 D56 -0.95652 0.00068 0.00000 -0.00083 -0.00100 -0.95752 D57 -3.08183 0.00180 0.00000 0.01699 0.01460 -3.06724 D58 -0.02971 0.00063 0.00000 0.01515 0.01489 -0.01482 D59 2.46634 0.01274 0.00000 0.14306 0.14397 2.61031 D60 -2.50873 -0.01265 0.00000 -0.13556 -0.13568 -2.64441 D61 -0.01268 -0.00054 0.00000 -0.00765 -0.00660 -0.01928 D62 -0.08011 -0.00215 0.00000 -0.01789 -0.01807 -0.09818 D63 3.04778 -0.00216 0.00000 -0.01808 -0.01817 3.02961 D64 0.07115 0.00174 0.00000 0.01486 0.01514 0.08629 D65 -3.06214 0.00179 0.00000 0.02012 0.02054 -3.04160 D66 -0.31729 0.00173 0.00000 0.02293 0.02432 -0.29297 D67 -1.93717 0.00149 0.00000 0.03649 0.03796 -1.89921 D68 1.96316 -0.00566 0.00000 -0.06966 -0.06920 1.89396 D69 1.60750 -0.00071 0.00000 -0.02853 -0.02853 1.57897 D70 -0.01238 -0.00095 0.00000 -0.01497 -0.01489 -0.02727 D71 -2.39523 -0.00810 0.00000 -0.12112 -0.12205 -2.51728 D72 -2.29492 0.00672 0.00000 0.08784 0.08899 -2.20594 D73 2.36838 0.00648 0.00000 0.10140 0.10263 2.47101 D74 -0.01447 -0.00067 0.00000 -0.00474 -0.00453 -0.01900 D75 -1.98642 -0.00080 0.00000 0.00414 0.00452 -1.98190 D76 1.14496 -0.00091 0.00000 -0.00252 -0.00244 1.14252 D77 -0.03423 -0.00064 0.00000 -0.00621 -0.00656 -0.04079 D78 3.09715 -0.00075 0.00000 -0.01286 -0.01352 3.08364 D79 2.37951 0.00682 0.00000 0.11338 0.11462 2.49413 D80 -0.77229 0.00671 0.00000 0.10673 0.10766 -0.66463 D81 2.16819 -0.00244 0.00000 -0.03251 -0.03199 2.13620 D82 -0.95646 -0.00234 0.00000 -0.03192 -0.03151 -0.98797 D83 0.05865 0.00179 0.00000 0.01425 0.01426 0.07290 D84 -3.06600 0.00189 0.00000 0.01483 0.01474 -3.05126 D85 -2.36479 -0.00640 0.00000 -0.09851 -0.09880 -2.46359 D86 0.79375 -0.00630 0.00000 -0.09792 -0.09832 0.69543 Item Value Threshold Converged? Maximum Force 0.017521 0.000450 NO RMS Force 0.004840 0.000300 NO Maximum Displacement 0.247134 0.001800 NO RMS Displacement 0.050758 0.001200 NO Predicted change in Energy=-2.828521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194389 1.121281 1.264100 2 6 0 0.277405 0.880658 1.187467 3 6 0 -0.341656 3.479761 1.042611 4 6 0 -1.545450 2.601524 1.174190 5 1 0 -1.729880 0.536707 0.471543 6 1 0 -1.555250 0.722008 2.253247 7 1 0 -2.247815 2.784619 0.318459 8 1 0 -2.085344 2.903699 2.113826 9 1 0 -0.593033 4.541464 0.872619 10 1 0 0.546783 -0.187902 1.137052 11 6 0 0.796517 3.153428 1.727901 12 1 0 1.637478 3.865449 1.757731 13 6 0 1.135101 1.775114 1.799753 14 1 0 2.209042 1.536022 1.860044 15 8 0 -1.612668 2.164625 -2.326303 16 6 0 0.210543 2.871846 -1.004636 17 6 0 0.211296 1.475738 -0.994253 18 1 0 1.123787 3.473110 -1.044186 19 1 0 1.118156 0.864342 -1.049307 20 6 0 -0.976922 1.031233 -1.779723 21 8 0 -1.492386 -0.047332 -2.020442 22 6 0 -0.963892 3.306331 -1.819740 23 8 0 -1.453382 4.385881 -2.104549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493301 0.000000 3 C 2.517666 2.675735 0.000000 4 C 1.523958 2.506862 1.495906 0.000000 5 H 1.120992 2.158713 3.303764 2.188880 0.000000 6 H 1.126077 2.125954 3.247099 2.167266 1.799806 7 H 2.184179 3.279783 2.154313 1.122103 2.311882 8 H 2.166299 3.245523 2.125982 1.125038 2.902774 9 H 3.494645 3.776016 1.104219 2.182065 4.182267 10 H 2.182150 1.103144 3.774917 3.487078 2.480152 11 C 2.882437 2.393122 1.368047 2.469008 3.848161 12 H 3.974117 3.329261 2.139421 3.474055 4.906516 13 C 2.478093 1.382240 2.379054 2.873958 3.392036 14 H 3.480015 2.147810 3.309438 3.962563 4.294377 15 O 3.762249 4.191364 3.833358 3.528293 3.239105 16 C 3.191470 2.962199 2.205834 2.811382 3.375977 17 C 2.683608 2.262387 2.910443 3.009268 2.607394 18 H 4.029048 3.523840 2.549959 3.578502 4.366155 19 H 3.281118 2.389621 3.653436 3.880276 3.245249 20 C 3.052910 3.224938 3.790043 3.393323 2.424809 21 O 3.498953 3.779419 4.811119 4.150292 2.570505 22 C 3.786508 4.058079 2.934332 3.130268 3.675260 23 O 4.698137 5.110732 3.458555 3.733970 4.639919 6 7 8 9 10 6 H 0.000000 7 H 2.911600 0.000000 8 H 2.249492 1.806632 0.000000 9 H 4.173756 2.476268 2.539657 0.000000 10 H 2.548013 4.161220 4.176144 4.871962 0.000000 11 C 3.423244 3.374982 2.918291 2.142195 3.402346 12 H 4.507801 4.281963 3.861499 2.493111 4.243173 13 C 2.924496 3.828506 3.426896 3.390976 2.153769 14 H 3.871321 4.878428 4.514056 4.226028 2.501548 15 O 4.801741 2.789726 4.525969 4.113650 4.710885 16 C 4.284114 2.793155 3.872585 2.637697 3.749926 17 C 3.772937 3.079547 4.119925 3.678428 2.724465 18 H 5.061509 3.701152 4.538259 2.786215 4.300435 19 H 4.251379 4.109502 4.942348 4.488117 2.492759 20 C 4.085943 3.015278 4.460320 4.416335 3.509350 21 O 4.342839 3.749810 5.113937 5.498699 3.761348 22 C 4.859800 2.548046 4.110074 2.985278 4.820210 23 O 5.694272 3.011002 4.515632 3.102891 5.952153 11 12 13 14 15 11 C 0.000000 12 H 1.102307 0.000000 13 C 1.421110 2.150268 0.000000 14 H 2.151439 2.400704 1.101884 0.000000 15 O 4.818555 5.489589 4.972554 5.703167 0.000000 16 C 2.808810 3.264056 3.149956 3.739628 2.360310 17 C 3.250731 3.913838 2.957957 3.484485 2.361306 18 H 2.809586 2.875508 3.312297 3.655769 3.293044 19 H 3.613344 4.141956 2.991143 3.178917 3.283117 20 C 4.466792 5.232729 4.222161 4.863444 1.409788 21 O 5.434521 6.275388 4.981856 5.591579 2.236241 22 C 3.963354 4.458479 4.455460 5.171297 1.407484 23 O 4.611796 4.974080 5.362828 6.103527 2.237973 16 17 18 19 20 16 C 0.000000 17 C 1.396147 0.000000 18 H 1.094119 2.196504 0.000000 19 H 2.203595 1.095094 2.608780 0.000000 20 C 2.323509 1.492116 3.304052 2.225020 0.000000 21 O 3.528942 2.505063 4.493434 2.930731 1.219406 22 C 1.494145 2.326707 2.233316 3.300273 2.275488 23 O 2.504148 3.531691 2.932459 4.486377 3.403850 21 22 23 21 O 0.000000 22 C 3.400977 0.000000 23 O 4.434182 1.219075 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 1.191471 -1.060800 1.167072 2 6 0 1.708415 -1.247679 -0.221378 3 6 0 1.288323 1.326847 0.374353 4 6 0 0.946014 0.405489 1.502031 5 1 0 0.261068 -1.665887 1.324691 6 1 0 1.962807 -1.471278 1.877424 7 1 0 -0.120852 0.561358 1.812865 8 1 0 1.589672 0.689371 2.379998 9 1 0 1.015590 2.378375 0.572360 10 1 0 1.786074 -2.305781 -0.523564 11 6 0 2.373791 1.043447 -0.408588 12 1 0 2.723103 1.785736 -1.144841 13 6 0 2.596089 -0.321467 -0.735920 14 1 0 3.080986 -0.521100 -1.705028 15 8 0 -2.286845 -0.039581 0.160619 16 6 0 -0.362265 0.735977 -0.964354 17 6 0 -0.330023 -0.659154 -1.006746 18 1 0 -0.046208 1.370101 -1.798075 19 1 0 -0.011260 -1.237140 -1.880563 20 6 0 -1.514912 -1.148076 -0.242939 21 8 0 -1.922894 -2.245146 0.099023 22 6 0 -1.583004 1.125911 -0.196098 23 8 0 -2.055807 2.186386 0.175376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667654 0.7960786 0.6146045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.1607460041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001620 -0.003028 -0.002233 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.272235783646E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9994 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 0.000000928 0.003089418 0.000637998 2 6 -0.013599252 -0.011787093 0.032436005 3 6 -0.031304828 0.015428752 0.019726736 4 6 0.000706895 -0.002305876 -0.003058779 5 1 -0.000880580 -0.000379033 0.000108410 6 1 0.000009781 -0.000507662 -0.000083146 7 1 -0.000121617 -0.000329736 -0.000386977 8 1 -0.000515850 0.000799954 -0.000489330 9 1 0.002869408 0.000182378 -0.007707496 10 1 0.003402850 0.001261422 -0.008564667 11 6 0.025049436 -0.011739953 -0.024457789 12 1 -0.002789025 0.004278755 0.012473242 13 6 0.005943051 0.003905912 -0.034130778 14 1 -0.001072521 -0.003791227 0.013197483 15 8 -0.001397354 -0.000000790 0.001840705 16 6 0.008028171 -0.006942373 -0.015014069 17 6 0.016721669 0.007790163 -0.018942598 18 1 -0.002241832 0.004779218 0.010333130 19 1 -0.001578930 -0.003546065 0.008309583 20 6 -0.005086170 -0.002327803 0.009496286 21 8 0.001270952 0.000341961 -0.002432078 22 6 -0.004237882 0.002238078 0.008835407 23 8 0.000822699 -0.000438401 -0.002127280 ------------------------------------------------------------------- Cartesian Forces: Max 0.034130778 RMS 0.010503454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012918286 RMS 0.003110433 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 --- -0.10141 0.00118 0.00232 0.00569 0.00854 Eigenvalues --- 0.01112 0.01288 0.01337 0.01978 0.02039 Eigenvalues --- 0.02377 0.02494 0.02536 0.02765 0.03020 Eigenvalues --- 0.03282 0.03554 0.03575 0.03943 0.03976 Eigenvalues --- 0.04096 0.04304 0.04538 0.04720 0.04867 Eigenvalues --- 0.05211 0.06347 0.06835 0.07096 0.07216 Eigenvalues --- 0.07429 0.08012 0.09351 0.10593 0.11636 Eigenvalues --- 0.12458 0.14912 0.16501 0.17585 0.22223 Eigenvalues --- 0.24863 0.25826 0.26036 0.28178 0.29876 Eigenvalues --- 0.31091 0.31211 0.31806 0.32179 0.32291 Eigenvalues --- 0.32454 0.33103 0.33333 0.33688 0.34131 Eigenvalues --- 0.36198 0.37697 0.37865 0.45309 0.47291 Eigenvalues --- 0.54067 1.10483 1.11252 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A15 A9 1 0.62722 0.55820 0.15782 -0.13099 -0.12997 R19 R6 D73 D67 R10 1 -0.12638 -0.11564 0.10959 0.10704 -0.09149 RFO step: Lambda0=3.587519825D-06 Lambda=-2.72990545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.05433420 RMS(Int)= 0.00272190 Iteration 2 RMS(Cart)= 0.00268921 RMS(Int)= 0.00149533 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00149532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82193 0.00291 0.00000 -0.00697 -0.00716 2.81477 R2 2.87986 0.00260 0.00000 -0.00003 -0.00081 2.87905 R3 2.11837 0.00054 0.00000 0.00294 0.00294 2.12130 R4 2.12798 0.00010 0.00000 0.00065 0.00065 2.12863 R5 2.08464 0.00000 0.00000 -0.00182 -0.00182 2.08282 R6 2.61206 -0.00349 0.00000 -0.02101 -0.02100 2.59105 R7 4.27529 0.00318 0.00000 0.02898 0.02778 4.30307 R8 2.82685 0.00100 0.00000 -0.01105 -0.01148 2.81537 R9 2.08667 0.00071 0.00000 -0.00492 -0.00492 2.08176 R10 2.58523 0.01292 0.00000 0.09377 0.09427 2.67951 R11 4.16842 -0.00029 0.00000 -0.03793 -0.03651 4.13191 R12 2.12047 0.00032 0.00000 0.00267 0.00267 2.12314 R13 2.12601 0.00005 0.00000 0.00079 0.00079 2.12680 R14 2.08306 0.00097 0.00000 -0.00690 -0.00690 2.07616 R15 2.68551 0.00144 0.00000 -0.01692 -0.01642 2.66908 R16 2.08226 0.00050 0.00000 -0.00362 -0.00362 2.07864 R17 2.66411 0.00010 0.00000 0.00435 0.00382 2.66793 R18 2.65976 0.00007 0.00000 0.00007 -0.00072 2.65904 R19 2.63834 0.00167 0.00000 0.00246 0.00350 2.64184 R20 2.06759 0.00038 0.00000 -0.00240 -0.00240 2.06518 R21 2.82352 -0.00050 0.00000 -0.00082 -0.00077 2.82275 R22 2.06943 0.00025 0.00000 -0.00462 -0.00462 2.06481 R23 2.81969 0.00000 0.00000 -0.00225 -0.00183 2.81786 R24 2.30434 -0.00036 0.00000 0.00018 0.00018 2.30453 R25 2.30372 -0.00022 0.00000 0.00033 0.00033 2.30405 A1 1.96116 0.00180 0.00000 0.01872 0.01709 1.97825 A2 1.92890 -0.00006 0.00000 -0.00609 -0.00602 1.92288 A3 1.87946 -0.00086 0.00000 -0.00485 -0.00394 1.87552 A4 1.93346 -0.00121 0.00000 -0.01018 -0.00949 1.92397 A5 1.89906 0.00026 0.00000 0.00081 0.00109 1.90015 A6 1.85778 -0.00002 0.00000 0.00091 0.00063 1.85841 A7 1.98133 0.00117 0.00000 0.02360 0.02259 2.00393 A8 2.07667 0.00157 0.00000 0.03650 0.03786 2.11453 A9 1.54910 0.00402 0.00000 0.05869 0.05973 1.60883 A10 2.08925 0.00032 0.00000 0.00125 -0.00631 2.08294 A11 1.79041 -0.00039 0.00000 -0.02278 -0.02457 1.76583 A12 1.84948 -0.00831 0.00000 -0.13226 -0.13374 1.71574 A13 1.97668 0.00056 0.00000 0.02490 0.02391 2.00059 A14 2.07762 -0.00005 0.00000 0.00800 0.00847 2.08609 A15 1.69238 0.00460 0.00000 0.05819 0.05859 1.75097 A16 2.08963 0.00282 0.00000 0.01777 0.01349 2.10312 A17 1.75086 -0.00045 0.00000 -0.00631 -0.00769 1.74317 A18 1.76288 -0.00970 0.00000 -0.13575 -0.13608 1.62679 A19 1.97150 0.00056 0.00000 0.01317 0.01127 1.98277 A20 1.92589 -0.00004 0.00000 -0.00631 -0.00621 1.91968 A21 1.89881 -0.00004 0.00000 0.00173 0.00274 1.90155 A22 1.91860 -0.00009 0.00000 -0.00329 -0.00217 1.91642 A23 1.87754 -0.00035 0.00000 -0.00345 -0.00344 1.87410 A24 1.86788 -0.00009 0.00000 -0.00251 -0.00281 1.86507 A25 2.08770 0.00299 0.00000 0.00321 -0.00148 2.08622 A26 2.04306 -0.00105 0.00000 0.00803 0.00605 2.04911 A27 2.03013 0.00191 0.00000 0.05596 0.05322 2.08335 A28 2.04585 0.00304 0.00000 0.01797 0.01443 2.06028 A29 2.08128 0.00109 0.00000 0.02938 0.02548 2.10676 A30 2.03245 0.00012 0.00000 0.02990 0.02477 2.05722 A31 1.88045 0.00037 0.00000 0.00090 0.00059 1.88105 A32 1.84296 0.00116 0.00000 0.02323 0.02309 1.86605 A33 1.66197 -0.00221 0.00000 -0.05218 -0.05169 1.61028 A34 1.80226 -0.00495 0.00000 -0.07871 -0.07871 1.72355 A35 2.15238 0.00198 0.00000 0.03667 0.03531 2.18768 A36 1.87053 0.00037 0.00000 0.00218 0.00232 1.87285 A37 2.06753 0.00140 0.00000 0.02975 0.02485 2.09238 A38 1.84441 0.00081 0.00000 0.00024 -0.00264 1.84177 A39 1.44792 -0.00146 0.00000 -0.01548 -0.01375 1.43417 A40 2.04043 -0.00450 0.00000 -0.08570 -0.08576 1.95467 A41 2.16321 0.00341 0.00000 0.05043 0.04913 2.21234 A42 1.86873 -0.00067 0.00000 -0.00100 -0.00217 1.86656 A43 2.05631 0.00095 0.00000 0.02031 0.01652 2.07283 A44 1.90044 0.00010 0.00000 -0.00054 0.00039 1.90082 A45 2.03078 -0.00074 0.00000 -0.00371 -0.00418 2.02660 A46 2.35186 0.00064 0.00000 0.00427 0.00381 2.35567 A47 1.89946 -0.00029 0.00000 -0.00171 -0.00134 1.89811 A48 2.03662 -0.00074 0.00000 -0.00150 -0.00170 2.03493 A49 2.34699 0.00103 0.00000 0.00312 0.00292 2.34992 D1 -3.02892 0.00212 0.00000 0.03555 0.03571 -2.99320 D2 0.65026 -0.00348 0.00000 -0.07480 -0.07538 0.57487 D3 -1.22789 0.00356 0.00000 0.03846 0.03887 -1.18902 D4 -0.85938 0.00182 0.00000 0.03138 0.03125 -0.82813 D5 2.81980 -0.00379 0.00000 -0.07896 -0.07985 2.73995 D6 0.94165 0.00325 0.00000 0.03429 0.03440 0.97605 D7 1.16319 0.00128 0.00000 0.02644 0.02658 1.18977 D8 -1.44082 -0.00433 0.00000 -0.08390 -0.08452 -1.52534 D9 2.96421 0.00271 0.00000 0.02935 0.02973 2.99395 D10 -0.00928 -0.00008 0.00000 0.00774 0.00679 -0.00249 D11 2.14611 0.00018 0.00000 0.00824 0.00741 2.15352 D12 -2.09281 0.00003 0.00000 0.00261 0.00208 -2.09073 D13 -2.17630 -0.00041 0.00000 0.00959 0.00933 -2.16697 D14 -0.02091 -0.00016 0.00000 0.01009 0.00995 -0.01096 D15 2.02336 -0.00031 0.00000 0.00446 0.00462 2.02798 D16 2.07037 0.00014 0.00000 0.01383 0.01332 2.08369 D17 -2.05742 0.00040 0.00000 0.01433 0.01393 -2.04349 D18 -0.01315 0.00025 0.00000 0.00870 0.00861 -0.00455 D19 -0.66913 0.00471 0.00000 0.08796 0.08867 -0.58046 D20 3.00383 -0.00373 0.00000 -0.07354 -0.07308 2.93075 D21 3.04355 -0.00154 0.00000 -0.03711 -0.03710 3.00644 D22 0.43333 -0.00998 0.00000 -0.19861 -0.19886 0.23447 D23 1.03476 0.00513 0.00000 0.09261 0.08911 1.12388 D24 -1.57546 -0.00331 0.00000 -0.06889 -0.07264 -1.64809 D25 1.40863 -0.00404 0.00000 -0.06232 -0.06214 1.34649 D26 -2.72178 -0.00084 0.00000 -0.01384 -0.01461 -2.73639 D27 -0.66778 -0.00108 0.00000 -0.00965 -0.01041 -0.67819 D28 -2.88768 -0.00193 0.00000 -0.02602 -0.02745 -2.91514 D29 -0.73491 0.00127 0.00000 0.02246 0.02007 -0.71483 D30 1.31910 0.00104 0.00000 0.02665 0.02427 1.34337 D31 -0.68338 -0.00581 0.00000 -0.10084 -0.09805 -0.78143 D32 1.46940 -0.00261 0.00000 -0.05236 -0.05053 1.41887 D33 -2.75978 -0.00285 0.00000 -0.04817 -0.04633 -2.80611 D34 3.03787 -0.00103 0.00000 -0.01274 -0.01291 3.02496 D35 0.87846 -0.00131 0.00000 -0.01152 -0.01128 0.86718 D36 -1.14955 -0.00097 0.00000 -0.00485 -0.00489 -1.15444 D37 -0.64719 0.00578 0.00000 0.08285 0.08234 -0.56486 D38 -2.80661 0.00550 0.00000 0.08407 0.08397 -2.72264 D39 1.44857 0.00585 0.00000 0.09074 0.09036 1.53892 D40 1.21554 -0.00285 0.00000 -0.03925 -0.04026 1.17528 D41 -0.94387 -0.00314 0.00000 -0.03803 -0.03863 -0.98250 D42 -2.97188 -0.00279 0.00000 -0.03136 -0.03224 -3.00412 D43 -2.98610 0.00308 0.00000 0.07127 0.07019 -2.91591 D44 0.68503 -0.00514 0.00000 -0.07942 -0.07916 0.60587 D45 -0.42341 0.00955 0.00000 0.17504 0.17422 -0.24918 D46 -3.03546 0.00134 0.00000 0.02436 0.02487 -3.01059 D47 1.47433 0.00365 0.00000 0.08364 0.08183 1.55616 D48 -1.13772 -0.00457 0.00000 -0.06705 -0.06753 -1.20525 D49 -0.86534 0.00205 0.00000 0.02082 0.02098 -0.84436 D50 -3.07744 0.00045 0.00000 -0.00480 -0.00284 -3.08027 D51 1.09603 0.00092 0.00000 0.00042 0.00020 1.09623 D52 -2.87681 0.00037 0.00000 -0.01875 -0.01817 -2.89498 D53 1.19428 -0.00123 0.00000 -0.04437 -0.04198 1.15230 D54 -0.91543 -0.00076 0.00000 -0.03915 -0.03895 -0.95438 D55 1.25457 0.00085 0.00000 0.01125 0.00925 1.26383 D56 -0.95752 -0.00076 0.00000 -0.01437 -0.01456 -0.97208 D57 -3.06724 -0.00029 0.00000 -0.00915 -0.01153 -3.07876 D58 -0.01482 0.00008 0.00000 -0.00914 -0.00957 -0.02439 D59 2.61031 0.00855 0.00000 0.14779 0.14787 2.75818 D60 -2.64441 -0.00823 0.00000 -0.13929 -0.14204 -2.78645 D61 -0.01928 0.00024 0.00000 0.01763 0.01540 -0.00388 D62 -0.09818 -0.00119 0.00000 -0.00244 -0.00261 -0.10078 D63 3.02961 -0.00124 0.00000 -0.00122 -0.00123 3.02838 D64 0.08629 0.00093 0.00000 -0.00227 -0.00230 0.08399 D65 -3.04160 0.00118 0.00000 0.00344 0.00357 -3.03803 D66 -0.29297 -0.00004 0.00000 0.01716 0.01749 -0.27548 D67 -1.89921 0.00019 0.00000 0.02088 0.02187 -1.87734 D68 1.89396 -0.00529 0.00000 -0.08501 -0.08542 1.80854 D69 1.57897 -0.00101 0.00000 -0.01424 -0.01411 1.56486 D70 -0.02727 -0.00079 0.00000 -0.01053 -0.00974 -0.03701 D71 -2.51728 -0.00626 0.00000 -0.11641 -0.11703 -2.63431 D72 -2.20594 0.00488 0.00000 0.09472 0.09524 -2.11070 D73 2.47101 0.00510 0.00000 0.09844 0.09962 2.57062 D74 -0.01900 -0.00037 0.00000 -0.00745 -0.00768 -0.02668 D75 -1.98190 0.00035 0.00000 0.01291 0.01236 -1.96954 D76 1.14252 0.00001 0.00000 0.00569 0.00492 1.14744 D77 -0.04079 -0.00032 0.00000 0.00623 0.00640 -0.03439 D78 3.08364 -0.00065 0.00000 -0.00099 -0.00104 3.08260 D79 2.49413 0.00551 0.00000 0.11264 0.11378 2.60790 D80 -0.66463 0.00518 0.00000 0.10542 0.10634 -0.55829 D81 2.13620 -0.00131 0.00000 -0.04738 -0.04721 2.08899 D82 -0.98797 -0.00123 0.00000 -0.04883 -0.04886 -1.03683 D83 0.07290 0.00095 0.00000 0.00626 0.00649 0.07940 D84 -3.05126 0.00103 0.00000 0.00482 0.00484 -3.04642 D85 -2.46359 -0.00525 0.00000 -0.10583 -0.10563 -2.56921 D86 0.69543 -0.00517 0.00000 -0.10727 -0.10728 0.58815 Item Value Threshold Converged? Maximum Force 0.012918 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.231754 0.001800 NO RMS Displacement 0.055409 0.001200 NO Predicted change in Energy=-1.919436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232568 1.129024 1.281062 2 6 0 0.229636 0.860877 1.187778 3 6 0 -0.395763 3.491844 1.006694 4 6 0 -1.582964 2.608071 1.177244 5 1 0 -1.784244 0.543434 0.498217 6 1 0 -1.584517 0.740348 2.278002 7 1 0 -2.305010 2.773339 0.332478 8 1 0 -2.106451 2.926796 2.121184 9 1 0 -0.634953 4.549812 0.814203 10 1 0 0.500622 -0.204790 1.112131 11 6 0 0.836475 3.130492 1.607988 12 1 0 1.647105 3.869630 1.667961 13 6 0 1.147293 1.754433 1.677114 14 1 0 2.204484 1.470917 1.786214 15 8 0 -1.588889 2.159169 -2.260544 16 6 0 0.259901 2.886389 -0.989396 17 6 0 0.293419 1.488830 -1.000084 18 1 0 1.135130 3.539468 -0.947249 19 1 0 1.184236 0.856115 -1.000825 20 6 0 -0.912620 1.030860 -1.747918 21 8 0 -1.419281 -0.052594 -1.985846 22 6 0 -0.946684 3.307869 -1.762543 23 8 0 -1.470316 4.379271 -2.016461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489512 0.000000 3 C 2.521595 2.710332 0.000000 4 C 1.523527 2.517601 1.489829 0.000000 5 H 1.122545 2.152203 3.298417 2.182732 0.000000 6 H 1.126422 2.119968 3.255778 2.167962 1.801749 7 H 2.180302 3.288385 2.148498 1.123518 2.295897 8 H 2.168285 3.255237 2.118448 1.125454 2.901423 9 H 3.503840 3.807271 1.101617 2.191091 4.179926 10 H 2.193524 1.102181 3.805224 3.501108 2.481399 11 C 2.897187 2.386625 1.417935 2.512399 3.846119 12 H 3.994137 3.360414 2.180207 3.502239 4.919963 13 C 2.492335 1.371125 2.418487 2.903941 3.383818 14 H 3.490759 2.151813 3.384240 4.001091 4.292914 15 O 3.705555 4.108957 3.724839 3.466978 3.203050 16 C 3.235858 2.973836 2.186515 2.857961 3.446877 17 C 2.767982 2.277089 2.917910 3.084522 2.730451 18 H 4.047420 3.543037 2.482700 3.573375 4.425872 19 H 3.335032 2.387733 3.670640 3.933286 3.340176 20 C 3.047413 3.154672 3.729809 3.390211 2.458137 21 O 3.479048 3.691240 4.750362 4.136554 2.580508 22 C 3.754015 4.009475 2.829494 3.088190 3.668057 23 O 4.636194 5.053324 3.328913 3.653710 4.597369 6 7 8 9 10 6 H 0.000000 7 H 2.904691 0.000000 8 H 2.253344 1.806224 0.000000 9 H 4.190035 2.485358 2.551016 0.000000 10 H 2.569113 4.165175 4.197838 4.897400 0.000000 11 C 3.467406 3.409312 2.994274 2.193095 3.388625 12 H 4.539596 4.313303 3.896605 2.529692 4.268989 13 C 2.975268 3.842474 3.486901 3.425662 2.139145 14 H 3.890001 4.913775 4.562449 4.299628 2.483048 15 O 4.755153 2.759311 4.478467 4.009893 4.618365 16 C 4.322413 2.887715 3.908575 2.611649 3.745631 17 C 3.851327 3.190222 4.191591 3.677380 2.715278 18 H 5.062983 3.749563 4.505386 2.693828 4.320083 19 H 4.293030 4.198605 4.986310 4.499686 2.461186 20 C 4.091928 3.050087 4.470991 4.361719 3.421106 21 O 4.340100 3.760990 5.120222 5.444042 3.647829 22 C 4.829596 2.553406 4.071070 2.877363 4.764159 23 O 5.630028 2.965341 4.431079 2.956278 5.889508 11 12 13 14 15 11 C 0.000000 12 H 1.098655 0.000000 13 C 1.412418 2.173466 0.000000 14 H 2.158101 2.465457 1.099971 0.000000 15 O 4.668126 5.369403 4.812032 5.589242 0.000000 16 C 2.671783 3.154781 3.029697 3.672734 2.358536 17 C 3.129217 3.823498 2.822593 3.378749 2.362456 18 H 2.604936 2.685228 3.173922 3.590856 3.324192 19 H 3.478453 4.051906 2.824836 3.030920 3.312864 20 C 4.327805 5.126308 4.061729 4.732872 1.411810 21 O 5.304349 6.175506 4.823891 5.448046 2.235201 22 C 3.817276 4.337243 4.316149 5.089000 1.407105 23 O 4.474077 4.853145 5.232987 6.035149 2.236625 16 17 18 19 20 16 C 0.000000 17 C 1.398002 0.000000 18 H 1.092847 2.217292 0.000000 19 H 2.230816 1.092650 2.684337 0.000000 20 C 2.322316 1.491148 3.335786 2.232821 0.000000 21 O 3.528483 2.506204 4.528423 2.928194 1.219503 22 C 1.493736 2.329828 2.247730 3.336484 2.277311 23 O 2.505436 3.535313 2.938850 4.526676 3.405143 21 22 23 21 O 0.000000 22 C 3.400871 0.000000 23 O 4.432265 1.219249 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 1.194036 -1.013700 1.238637 2 6 0 1.697030 -1.249410 -0.143421 3 6 0 1.206640 1.361723 0.392678 4 6 0 0.916973 0.454182 1.538126 5 1 0 0.273703 -1.628580 1.425766 6 1 0 1.979900 -1.389234 1.952932 7 1 0 -0.149485 0.584473 1.866737 8 1 0 1.565685 0.780545 2.397955 9 1 0 0.904555 2.409459 0.549379 10 1 0 1.766012 -2.309798 -0.436033 11 6 0 2.258084 1.042232 -0.503385 12 1 0 2.613788 1.801282 -1.213568 13 6 0 2.484635 -0.324380 -0.779017 14 1 0 3.012829 -0.580644 -1.709219 15 8 0 -2.225807 -0.067739 0.170474 16 6 0 -0.346402 0.729498 -1.010604 17 6 0 -0.302594 -0.666802 -1.063859 18 1 0 0.021091 1.403669 -1.788266 19 1 0 0.068827 -1.278328 -1.889671 20 6 0 -1.454425 -1.168724 -0.260812 21 8 0 -1.842687 -2.268576 0.095233 22 6 0 -1.547027 1.106033 -0.205638 23 8 0 -2.018832 2.159221 0.187763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375369 0.8283495 0.6401202 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8574882167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006700 -0.000177 -0.006275 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.424902853502E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 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 0.000610809 0.002186322 0.000640153 2 6 -0.012955883 -0.013797489 0.015111957 3 6 0.024156543 -0.005655384 0.032545635 4 6 0.002706784 -0.001394121 -0.001501236 5 1 -0.000275343 -0.000399751 -0.000058156 6 1 -0.000035300 -0.000334909 -0.000163973 7 1 0.000063981 -0.000021627 -0.000273838 8 1 -0.000566940 0.000360677 -0.000218886 9 1 0.003098444 -0.000198951 -0.003628864 10 1 0.000428483 -0.000530194 -0.005557097 11 6 -0.028220871 0.006588870 -0.032215613 12 1 -0.001755812 0.001520038 0.007366571 13 6 0.006239478 0.013008751 -0.015575471 14 1 -0.000256482 -0.002179124 0.007762915 15 8 -0.001578969 -0.000346088 0.002539849 16 6 0.004363441 -0.005646904 -0.010747623 17 6 0.007383387 0.006084057 -0.012608605 18 1 -0.001371105 0.001940026 0.004256619 19 1 -0.000542345 -0.000501423 0.004644207 20 6 -0.001517551 -0.000079959 0.005926918 21 8 0.000847381 -0.000202725 -0.001856967 22 6 -0.001528648 -0.000993136 0.005428119 23 8 0.000706518 0.000593045 -0.001816613 ------------------------------------------------------------------- Cartesian Forces: Max 0.032545635 RMS 0.008794905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034977077 RMS 0.003379840 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 --- -0.10097 -0.00064 0.00259 0.00468 0.00845 Eigenvalues --- 0.01061 0.01266 0.01345 0.01766 0.01993 Eigenvalues --- 0.02282 0.02435 0.02597 0.02716 0.03022 Eigenvalues --- 0.03153 0.03535 0.03552 0.03898 0.03939 Eigenvalues --- 0.04016 0.04194 0.04368 0.04656 0.04679 Eigenvalues --- 0.05096 0.06275 0.06587 0.06898 0.07195 Eigenvalues --- 0.07404 0.07876 0.09321 0.10462 0.11542 Eigenvalues --- 0.12196 0.14879 0.16219 0.17404 0.22107 Eigenvalues --- 0.25594 0.25948 0.27395 0.28131 0.29838 Eigenvalues --- 0.31070 0.31243 0.31785 0.32167 0.32291 Eigenvalues --- 0.32508 0.33128 0.33319 0.33798 0.34258 Eigenvalues --- 0.36175 0.37765 0.37813 0.45347 0.46947 Eigenvalues --- 0.53371 1.10482 1.11248 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 A15 1 0.62255 0.55610 0.15685 -0.12772 -0.12326 D73 A9 R6 D67 D85 1 0.12284 -0.12111 -0.11582 0.11088 -0.09925 RFO step: Lambda0=5.865278857D-04 Lambda=-2.00192741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.06486290 RMS(Int)= 0.00227004 Iteration 2 RMS(Cart)= 0.00274373 RMS(Int)= 0.00103027 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00103026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 -0.00294 0.00000 -0.00526 -0.00518 2.80959 R2 2.87905 -0.00098 0.00000 -0.00510 -0.00482 2.87423 R3 2.12130 0.00038 0.00000 0.00062 0.00062 2.12193 R4 2.12863 -0.00002 0.00000 -0.00168 -0.00168 2.12695 R5 2.08282 0.00100 0.00000 -0.00080 -0.00080 2.08202 R6 2.59105 0.00557 0.00000 0.04191 0.04105 2.63210 R7 4.30307 0.00152 0.00000 -0.14772 -0.14663 4.15644 R8 2.81537 0.00079 0.00000 0.01222 0.01235 2.82772 R9 2.08176 -0.00023 0.00000 0.00320 0.00320 2.08495 R10 2.67951 -0.03498 0.00000 -0.10960 -0.10851 2.57100 R11 4.13191 0.00361 0.00000 0.07560 0.07405 4.20596 R12 2.12314 0.00016 0.00000 0.00039 0.00039 2.12354 R13 2.12680 0.00018 0.00000 0.00104 0.00104 2.12784 R14 2.07616 0.00013 0.00000 0.00166 0.00166 2.07782 R15 2.66908 0.00101 0.00000 -0.00455 -0.00430 2.66478 R16 2.07864 0.00109 0.00000 -0.00168 -0.00168 2.07696 R17 2.66793 -0.00041 0.00000 -0.00186 -0.00216 2.66577 R18 2.65904 0.00032 0.00000 0.00205 0.00204 2.66109 R19 2.64184 -0.00316 0.00000 0.00354 0.00353 2.64537 R20 2.06518 0.00023 0.00000 -0.00198 -0.00198 2.06320 R21 2.82275 -0.00103 0.00000 -0.00555 -0.00523 2.81753 R22 2.06481 -0.00015 0.00000 0.00201 0.00201 2.06682 R23 2.81786 -0.00174 0.00000 0.00107 0.00085 2.81871 R24 2.30453 0.00019 0.00000 0.00047 0.00047 2.30499 R25 2.30405 0.00060 0.00000 0.00094 0.00094 2.30498 A1 1.97825 -0.00310 0.00000 -0.01070 -0.01131 1.96694 A2 1.92288 0.00016 0.00000 0.00700 0.00768 1.93056 A3 1.87552 0.00163 0.00000 0.00504 0.00466 1.88018 A4 1.92397 0.00191 0.00000 -0.00813 -0.00842 1.91556 A5 1.90015 0.00017 0.00000 0.00990 0.01060 1.91074 A6 1.85841 -0.00064 0.00000 -0.00217 -0.00226 1.85615 A7 2.00393 0.00047 0.00000 0.01821 0.01839 2.02232 A8 2.11453 -0.00325 0.00000 -0.01319 -0.01172 2.10280 A9 1.60883 0.00453 0.00000 0.09065 0.09058 1.69941 A10 2.08294 0.00410 0.00000 0.00416 0.00226 2.08521 A11 1.76583 -0.00077 0.00000 -0.02025 -0.02208 1.74375 A12 1.71574 -0.00683 0.00000 -0.08709 -0.08701 1.62873 A13 2.00059 0.00013 0.00000 -0.00137 -0.00194 1.99865 A14 2.08609 0.00237 0.00000 0.02375 0.02333 2.10942 A15 1.75097 0.00027 0.00000 -0.00012 -0.00100 1.74997 A16 2.10312 -0.00151 0.00000 0.01205 0.00982 2.11294 A17 1.74317 -0.00077 0.00000 -0.00718 -0.00598 1.73719 A18 1.62679 -0.00164 0.00000 -0.06605 -0.06572 1.56108 A19 1.98277 0.00235 0.00000 0.01682 0.01628 1.99905 A20 1.91968 -0.00096 0.00000 -0.00403 -0.00350 1.91618 A21 1.90155 -0.00025 0.00000 0.00095 0.00072 1.90227 A22 1.91642 -0.00012 0.00000 -0.00398 -0.00439 1.91203 A23 1.87410 -0.00138 0.00000 -0.00549 -0.00482 1.86927 A24 1.86507 0.00024 0.00000 -0.00555 -0.00567 1.85940 A25 2.08622 -0.00130 0.00000 0.03198 0.02989 2.11611 A26 2.04911 0.00516 0.00000 0.01141 0.01130 2.06041 A27 2.08335 -0.00206 0.00000 -0.00552 -0.00911 2.07424 A28 2.06028 -0.00121 0.00000 0.01077 0.00932 2.06960 A29 2.10676 0.00116 0.00000 -0.01386 -0.01574 2.09102 A30 2.05722 0.00131 0.00000 0.03314 0.03253 2.08975 A31 1.88105 -0.00037 0.00000 0.00139 0.00092 1.88197 A32 1.86605 0.00027 0.00000 -0.00727 -0.00983 1.85622 A33 1.61028 -0.00181 0.00000 -0.03117 -0.03072 1.57956 A34 1.72355 -0.00091 0.00000 -0.02767 -0.02579 1.69777 A35 2.18768 0.00093 0.00000 0.02053 0.02083 2.20851 A36 1.87285 -0.00043 0.00000 0.00172 0.00071 1.87357 A37 2.09238 0.00089 0.00000 0.01355 0.01210 2.10448 A38 1.84177 -0.00006 0.00000 0.03731 0.03542 1.87718 A39 1.43417 0.00135 0.00000 0.05126 0.05287 1.48704 A40 1.95467 -0.00475 0.00000 -0.11839 -0.11865 1.83602 A41 2.21234 -0.00063 0.00000 -0.00142 -0.00364 2.20870 A42 1.86656 0.00166 0.00000 -0.00151 -0.00090 1.86566 A43 2.07283 0.00051 0.00000 0.01381 0.01506 2.08789 A44 1.90082 -0.00082 0.00000 0.00205 0.00154 1.90236 A45 2.02660 0.00013 0.00000 0.00074 0.00099 2.02758 A46 2.35567 0.00069 0.00000 -0.00270 -0.00245 2.35322 A47 1.89811 -0.00004 0.00000 0.00120 0.00149 1.89961 A48 2.03493 -0.00017 0.00000 -0.00200 -0.00216 2.03276 A49 2.34992 0.00021 0.00000 0.00088 0.00074 2.35065 D1 -2.99320 -0.00004 0.00000 -0.00201 -0.00195 -2.99515 D2 0.57487 -0.00436 0.00000 -0.02614 -0.02561 0.54926 D3 -1.18902 0.00137 0.00000 0.02210 0.02311 -1.16591 D4 -0.82813 0.00032 0.00000 -0.01516 -0.01539 -0.84352 D5 2.73995 -0.00401 0.00000 -0.03929 -0.03906 2.70089 D6 0.97605 0.00173 0.00000 0.00894 0.00967 0.98572 D7 1.18977 0.00055 0.00000 -0.01125 -0.01137 1.17840 D8 -1.52534 -0.00378 0.00000 -0.03538 -0.03503 -1.56038 D9 2.99395 0.00196 0.00000 0.01285 0.01369 3.00764 D10 -0.00249 -0.00132 0.00000 -0.02665 -0.02560 -0.02808 D11 2.15352 -0.00050 0.00000 -0.02275 -0.02219 2.13133 D12 -2.09073 -0.00091 0.00000 -0.03119 -0.03057 -2.12130 D13 -2.16697 -0.00072 0.00000 -0.02173 -0.02108 -2.18805 D14 -0.01096 0.00010 0.00000 -0.01783 -0.01767 -0.02863 D15 2.02798 -0.00031 0.00000 -0.02627 -0.02606 2.00192 D16 2.08369 -0.00113 0.00000 -0.02028 -0.01969 2.06400 D17 -2.04349 -0.00031 0.00000 -0.01637 -0.01629 -2.05977 D18 -0.00455 -0.00071 0.00000 -0.02481 -0.02467 -0.02922 D19 -0.58046 0.00170 0.00000 0.01769 0.01758 -0.56288 D20 2.93075 -0.00238 0.00000 -0.08001 -0.07898 2.85177 D21 3.00644 -0.00185 0.00000 -0.01056 -0.01058 2.99587 D22 0.23447 -0.00593 0.00000 -0.10826 -0.10714 0.12734 D23 1.12388 0.00205 0.00000 0.06778 0.06830 1.19218 D24 -1.64809 -0.00203 0.00000 -0.02992 -0.02826 -1.67635 D25 1.34649 -0.00132 0.00000 -0.09633 -0.09798 1.24851 D26 -2.73639 -0.00165 0.00000 -0.08412 -0.08368 -2.82008 D27 -0.67819 -0.00085 0.00000 -0.05643 -0.05755 -0.73574 D28 -2.91514 0.00014 0.00000 -0.05882 -0.06033 -2.97546 D29 -0.71483 -0.00019 0.00000 -0.04662 -0.04603 -0.76086 D30 1.34337 0.00060 0.00000 -0.01893 -0.01989 1.32347 D31 -0.78143 0.00204 0.00000 -0.08879 -0.08753 -0.86896 D32 1.41887 0.00171 0.00000 -0.07658 -0.07324 1.34564 D33 -2.80611 0.00250 0.00000 -0.04890 -0.04710 -2.85321 D34 3.02496 -0.00080 0.00000 -0.03208 -0.03156 2.99340 D35 0.86718 -0.00116 0.00000 -0.03592 -0.03541 0.83177 D36 -1.15444 -0.00061 0.00000 -0.02424 -0.02384 -1.17828 D37 -0.56486 0.00100 0.00000 0.04820 0.04889 -0.51596 D38 -2.72264 0.00065 0.00000 0.04435 0.04504 -2.67759 D39 1.53892 0.00119 0.00000 0.05604 0.05662 1.59554 D40 1.17528 -0.00011 0.00000 -0.02334 -0.02357 1.15171 D41 -0.98250 -0.00046 0.00000 -0.02719 -0.02742 -1.00992 D42 -3.00412 0.00008 0.00000 -0.01550 -0.01585 -3.01997 D43 -2.91591 0.00242 0.00000 0.05100 0.05151 -2.86440 D44 0.60587 -0.00224 0.00000 -0.05444 -0.05468 0.55119 D45 -0.24918 0.00484 0.00000 0.13285 0.13454 -0.11464 D46 -3.01059 0.00018 0.00000 0.02741 0.02835 -2.98224 D47 1.55616 0.00262 0.00000 0.08589 0.08862 1.64478 D48 -1.20525 -0.00204 0.00000 -0.01954 -0.01757 -1.22282 D49 -0.84436 -0.00045 0.00000 -0.06270 -0.06206 -0.90642 D50 -3.08027 -0.00078 0.00000 -0.06985 -0.06960 3.13332 D51 1.09623 -0.00119 0.00000 -0.07357 -0.07352 1.02271 D52 -2.89498 -0.00043 0.00000 -0.05909 -0.05798 -2.95296 D53 1.15230 -0.00076 0.00000 -0.06624 -0.06551 1.08678 D54 -0.95438 -0.00118 0.00000 -0.06996 -0.06944 -1.02382 D55 1.26383 0.00164 0.00000 -0.05444 -0.05311 1.21072 D56 -0.97208 0.00131 0.00000 -0.06159 -0.06064 -1.03272 D57 -3.07876 0.00090 0.00000 -0.06531 -0.06457 3.13985 D58 -0.02439 0.00038 0.00000 0.01813 0.01828 -0.00611 D59 2.75818 0.00433 0.00000 0.10310 0.10445 2.86262 D60 -2.78645 -0.00443 0.00000 -0.09557 -0.09398 -2.88043 D61 -0.00388 -0.00049 0.00000 -0.01060 -0.00782 -0.01170 D62 -0.10078 0.00010 0.00000 0.04536 0.04543 -0.05535 D63 3.02838 0.00001 0.00000 0.05166 0.05188 3.08026 D64 0.08399 -0.00016 0.00000 -0.03926 -0.03894 0.04505 D65 -3.03803 -0.00007 0.00000 -0.04267 -0.04210 -3.08012 D66 -0.27548 0.00340 0.00000 0.09497 0.09757 -0.17790 D67 -1.87734 0.00191 0.00000 0.00138 0.00303 -1.87431 D68 1.80854 -0.00130 0.00000 -0.02359 -0.02217 1.78637 D69 1.56486 0.00169 0.00000 0.05810 0.05888 1.62374 D70 -0.03701 0.00019 0.00000 -0.03549 -0.03566 -0.07267 D71 -2.63431 -0.00302 0.00000 -0.06046 -0.06086 -2.69517 D72 -2.11070 0.00448 0.00000 0.12824 0.13000 -1.98069 D73 2.57062 0.00299 0.00000 0.03466 0.03546 2.60608 D74 -0.02668 -0.00022 0.00000 0.00968 0.01027 -0.01642 D75 -1.96954 0.00041 0.00000 0.03623 0.03772 -1.93182 D76 1.14744 0.00028 0.00000 0.04046 0.04165 1.18909 D77 -0.03439 0.00022 0.00000 0.01797 0.01736 -0.01703 D78 3.08260 0.00009 0.00000 0.02221 0.02129 3.10388 D79 2.60790 0.00288 0.00000 0.08637 0.08687 2.69477 D80 -0.55829 0.00276 0.00000 0.09060 0.09080 -0.46750 D81 2.08899 -0.00146 0.00000 -0.05262 -0.05191 2.03708 D82 -1.03683 -0.00135 0.00000 -0.06065 -0.06012 -1.09695 D83 0.07940 0.00014 0.00000 -0.03421 -0.03463 0.04477 D84 -3.04642 0.00025 0.00000 -0.04225 -0.04283 -3.08925 D85 -2.56921 -0.00231 0.00000 -0.05173 -0.05133 -2.62054 D86 0.58815 -0.00220 0.00000 -0.05977 -0.05954 0.52862 Item Value Threshold Converged? Maximum Force 0.034977 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.250506 0.001800 NO RMS Displacement 0.065530 0.001200 NO Predicted change in Energy=-1.153309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284599 1.149649 1.256086 2 6 0 0.164210 0.849950 1.109052 3 6 0 -0.378265 3.510704 1.039889 4 6 0 -1.584853 2.639458 1.195375 5 1 0 -1.881391 0.610016 0.472832 6 1 0 -1.620403 0.739283 2.248890 7 1 0 -2.309155 2.847922 0.361894 8 1 0 -2.096323 2.949365 2.149442 9 1 0 -0.602853 4.573812 0.848434 10 1 0 0.426351 -0.214710 1.001085 11 6 0 0.828601 3.126626 1.536839 12 1 0 1.649609 3.847330 1.661357 13 6 0 1.122179 1.747879 1.573849 14 1 0 2.160233 1.415159 1.714289 15 8 0 -1.594496 2.080120 -2.148427 16 6 0 0.290308 2.903048 -0.994195 17 6 0 0.377463 1.505970 -0.979473 18 1 0 1.123267 3.606886 -0.941143 19 1 0 1.294931 0.910614 -0.976437 20 6 0 -0.834955 0.988641 -1.677524 21 8 0 -1.286719 -0.120614 -1.908288 22 6 0 -0.961583 3.262749 -1.719714 23 8 0 -1.527517 4.309750 -1.986704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486771 0.000000 3 C 2.538260 2.716372 0.000000 4 C 1.520976 2.503800 1.496363 0.000000 5 H 1.122876 2.155650 3.315861 2.174542 0.000000 6 H 1.125533 2.120454 3.268848 2.172975 1.799779 7 H 2.175644 3.266141 2.151115 1.123727 2.281121 8 H 2.167016 3.255759 2.120833 1.126006 2.886134 9 H 3.515089 3.810966 1.103310 2.196912 4.181796 10 H 2.203146 1.101760 3.811512 3.496994 2.506970 11 C 2.907382 2.409911 1.360515 2.485697 3.848310 12 H 4.006408 3.390537 2.147513 3.483941 4.935661 13 C 2.500287 1.392845 2.375710 2.875096 3.395350 14 H 3.485299 2.160990 3.360073 3.974147 4.303974 15 O 3.542954 3.900966 3.700156 3.390275 3.019025 16 C 3.258605 2.941897 2.225699 2.894810 3.482304 17 C 2.808405 2.199494 2.944131 3.140930 2.830962 18 H 4.082113 3.567042 2.487637 3.582533 4.473089 19 H 3.419835 2.373073 3.691290 3.999853 3.504250 20 C 2.972233 2.963541 3.735465 3.397218 2.421243 21 O 3.409815 3.485905 4.764820 4.164085 2.560701 22 C 3.664003 3.884704 2.831457 3.045439 3.562344 23 O 4.534417 4.941241 3.334594 3.594272 4.456745 6 7 8 9 10 6 H 0.000000 7 H 2.912300 0.000000 8 H 2.262930 1.803030 0.000000 9 H 4.207173 2.475255 2.561621 0.000000 10 H 2.579985 4.155873 4.206421 4.900256 0.000000 11 C 3.493428 3.362095 2.993640 2.148793 3.407838 12 H 4.549520 4.284768 3.882857 2.502440 4.293307 13 C 2.999117 3.801709 3.483336 3.389375 2.159627 14 H 3.877604 4.884384 4.545482 4.285024 2.484246 15 O 4.597272 2.720656 4.413513 4.022814 4.389703 16 C 4.341693 2.932443 3.947228 2.642815 3.704061 17 C 3.873191 3.289076 4.241830 3.703231 2.624069 18 H 5.091875 3.749060 4.511077 2.667775 4.343103 19 H 4.351007 4.305082 5.042641 4.511182 2.435442 20 C 4.011961 3.128804 4.481200 4.391786 3.195919 21 O 4.258274 3.874443 5.152223 5.486787 3.377561 22 C 4.748867 2.514184 4.044281 2.905677 4.628372 23 O 5.540498 2.874684 4.391115 2.993783 5.763265 11 12 13 14 15 11 C 0.000000 12 H 1.099534 0.000000 13 C 1.410142 2.166457 0.000000 14 H 2.175741 2.485758 1.099081 0.000000 15 O 4.532964 5.306761 4.620179 5.427774 0.000000 16 C 2.597284 3.129110 2.936201 3.611968 2.358379 17 C 3.026859 3.751574 2.670689 3.231542 2.363203 18 H 2.541235 2.666057 3.127475 3.595870 3.342871 19 H 3.383006 3.963339 2.689762 2.871118 3.330180 20 C 4.203633 5.049088 3.870174 4.545048 1.410665 21 O 5.185368 6.091713 4.628103 5.230979 2.235089 22 C 3.718659 4.311810 4.181442 4.995167 1.408186 23 O 4.400731 4.859662 5.124609 5.972897 2.236491 16 17 18 19 20 16 C 0.000000 17 C 1.399871 0.000000 18 H 1.091798 2.229695 0.000000 19 H 2.231452 1.093712 2.701962 0.000000 20 C 2.323383 1.491597 3.351432 2.243664 0.000000 21 O 3.530596 2.505589 4.542869 2.932012 1.219750 22 C 1.490971 2.329651 2.251933 3.343181 2.278021 23 O 2.503672 3.536191 2.934939 4.532216 3.406611 21 22 23 21 O 0.000000 22 C 3.404177 0.000000 23 O 4.437596 1.219744 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 1.105911 -0.968958 1.313013 2 6 0 1.543840 -1.301860 -0.068247 3 6 0 1.275362 1.369953 0.341649 4 6 0 0.936782 0.526841 1.530610 5 1 0 0.148286 -1.499454 1.562769 6 1 0 1.882862 -1.366140 2.023942 7 1 0 -0.114680 0.746819 1.860458 8 1 0 1.611261 0.853460 2.371019 9 1 0 1.014573 2.436739 0.447716 10 1 0 1.544589 -2.372712 -0.327379 11 6 0 2.208384 0.961715 -0.560467 12 1 0 2.650711 1.664529 -1.281143 13 6 0 2.353523 -0.423034 -0.783857 14 1 0 2.892520 -0.778138 -1.673443 15 8 0 -2.139236 -0.050826 0.227393 16 6 0 -0.329599 0.736107 -1.064079 17 6 0 -0.286781 -0.662469 -1.106410 18 1 0 0.051783 1.421392 -1.823655 19 1 0 0.077297 -1.278205 -1.933768 20 6 0 -1.410019 -1.156398 -0.258334 21 8 0 -1.805047 -2.256526 0.090179 22 6 0 -1.490411 1.119705 -0.210638 23 8 0 -1.955861 2.177614 0.179183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171838 0.8680895 0.6674840 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4559448983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.012833 -0.001419 0.010007 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483111427860E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 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 0.001631342 0.003037913 -0.000786538 2 6 0.006889430 0.003571038 0.019917007 3 6 -0.029045959 0.009078334 0.006293214 4 6 0.000533174 0.003471752 -0.001487472 5 1 -0.000045877 -0.001159333 -0.000000582 6 1 0.000117908 0.000053991 0.000256424 7 1 0.000022856 0.000160646 -0.000521097 8 1 0.000070788 0.000406830 -0.000243235 9 1 0.000654782 -0.000018406 -0.002883383 10 1 -0.000296164 -0.000064284 -0.002990818 11 6 0.021666471 -0.009015800 0.001288462 12 1 0.000137475 0.001346775 0.003966079 13 6 -0.005843524 -0.011419088 -0.010449664 14 1 -0.000033781 0.000123086 0.004095600 15 8 -0.000837666 -0.000968367 0.001512528 16 6 0.000986538 -0.006513133 -0.012785224 17 6 0.004705838 0.007127664 -0.013516864 18 1 -0.001025764 0.000740409 0.002222963 19 1 -0.000559192 -0.000010260 0.001945804 20 6 -0.000678966 0.000268952 0.002410636 21 8 0.000408935 -0.000195858 -0.001397685 22 6 0.000285386 -0.000259604 0.004642269 23 8 0.000255968 0.000236743 -0.001488423 ------------------------------------------------------------------- Cartesian Forces: Max 0.029045959 RMS 0.006414970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021932794 RMS 0.002510980 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 --- -0.09953 -0.01136 0.00258 0.00521 0.00861 Eigenvalues --- 0.01036 0.01270 0.01335 0.01904 0.02083 Eigenvalues --- 0.02399 0.02471 0.02585 0.02739 0.03007 Eigenvalues --- 0.03344 0.03514 0.03740 0.03855 0.03943 Eigenvalues --- 0.04033 0.04080 0.04243 0.04505 0.04682 Eigenvalues --- 0.05013 0.06207 0.06305 0.06818 0.07177 Eigenvalues --- 0.07388 0.07798 0.09319 0.10385 0.11481 Eigenvalues --- 0.12012 0.14867 0.16030 0.17305 0.22012 Eigenvalues --- 0.25496 0.25971 0.28108 0.29639 0.30158 Eigenvalues --- 0.31090 0.31415 0.31783 0.32163 0.32292 Eigenvalues --- 0.32627 0.33249 0.33318 0.33934 0.35331 Eigenvalues --- 0.36436 0.37782 0.38051 0.45556 0.46872 Eigenvalues --- 0.53018 1.10484 1.11246 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 -0.63923 -0.52755 -0.15620 -0.12811 0.12803 A15 D85 D67 A9 R6 1 0.12068 0.11281 -0.10712 0.10606 0.10515 RFO step: Lambda0=1.566223989D-03 Lambda=-1.46698553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.08464093 RMS(Int)= 0.00300299 Iteration 2 RMS(Cart)= 0.00360358 RMS(Int)= 0.00102803 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00102802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80959 0.00195 0.00000 0.02770 0.02833 2.83792 R2 2.87423 0.00174 0.00000 0.00273 0.00264 2.87686 R3 2.12193 0.00058 0.00000 0.00180 0.00180 2.12373 R4 2.12695 0.00017 0.00000 -0.00053 -0.00053 2.12642 R5 2.08202 0.00028 0.00000 0.00502 0.00502 2.08704 R6 2.63210 -0.01059 0.00000 -0.04728 -0.04834 2.58376 R7 4.15644 0.01047 0.00000 -0.16620 -0.16680 3.98964 R8 2.82772 -0.00498 0.00000 -0.01996 -0.02069 2.80702 R9 2.08495 0.00035 0.00000 -0.00564 -0.00564 2.07931 R10 2.57100 0.02193 0.00000 0.13685 0.13742 2.70842 R11 4.20596 0.00770 0.00000 -0.00391 -0.00303 4.20294 R12 2.12354 0.00040 0.00000 0.00160 0.00160 2.12514 R13 2.12784 -0.00013 0.00000 -0.00047 -0.00047 2.12737 R14 2.07782 0.00143 0.00000 -0.00385 -0.00385 2.07396 R15 2.66478 0.00146 0.00000 -0.03962 -0.04012 2.62466 R16 2.07696 0.00045 0.00000 -0.00025 -0.00025 2.07671 R17 2.66577 -0.00093 0.00000 -0.00528 -0.00536 2.66041 R18 2.66109 0.00008 0.00000 0.00228 0.00247 2.66356 R19 2.64537 -0.00299 0.00000 0.01121 0.01179 2.65717 R20 2.06320 -0.00020 0.00000 0.00085 0.00085 2.06405 R21 2.81753 -0.00180 0.00000 -0.00918 -0.00899 2.80854 R22 2.06682 -0.00046 0.00000 0.00313 0.00313 2.06994 R23 2.81871 -0.00015 0.00000 0.00084 0.00060 2.81931 R24 2.30499 0.00029 0.00000 0.00071 0.00071 2.30570 R25 2.30498 0.00041 0.00000 0.00079 0.00079 2.30577 A1 1.96694 0.00359 0.00000 0.02939 0.03000 1.99695 A2 1.93056 -0.00107 0.00000 -0.00577 -0.00549 1.92507 A3 1.88018 -0.00157 0.00000 -0.01252 -0.01315 1.86703 A4 1.91556 -0.00114 0.00000 -0.01535 -0.01644 1.89912 A5 1.91074 -0.00044 0.00000 -0.00084 -0.00004 1.91071 A6 1.85615 0.00045 0.00000 0.00380 0.00382 1.85997 A7 2.02232 0.00049 0.00000 -0.01947 -0.02012 2.00220 A8 2.10280 0.00156 0.00000 -0.01142 -0.01145 2.09135 A9 1.69941 -0.00315 0.00000 0.04662 0.04546 1.74488 A10 2.08521 -0.00169 0.00000 0.01472 0.01447 2.09968 A11 1.74375 -0.00016 0.00000 -0.00751 -0.00563 1.73812 A12 1.62873 0.00239 0.00000 0.00145 0.00133 1.63006 A13 1.99865 0.00026 0.00000 0.02961 0.02978 2.02843 A14 2.10942 -0.00154 0.00000 -0.03692 -0.03612 2.07331 A15 1.74997 0.00014 0.00000 -0.01550 -0.01681 1.73316 A16 2.11294 0.00185 0.00000 0.01282 0.01201 2.12494 A17 1.73719 -0.00040 0.00000 0.00781 0.00895 1.74614 A18 1.56108 -0.00121 0.00000 -0.00922 -0.01043 1.55065 A19 1.99905 -0.00203 0.00000 -0.01700 -0.01769 1.98135 A20 1.91618 0.00128 0.00000 0.00037 0.00022 1.91640 A21 1.90227 0.00029 0.00000 0.00876 0.00943 1.91170 A22 1.91203 0.00000 0.00000 0.00824 0.00809 1.92012 A23 1.86927 0.00083 0.00000 0.00825 0.00884 1.87811 A24 1.85940 -0.00028 0.00000 -0.00799 -0.00813 1.85127 A25 2.11611 0.00170 0.00000 -0.04414 -0.04613 2.06998 A26 2.06041 -0.00238 0.00000 0.02147 0.02163 2.08204 A27 2.07424 0.00101 0.00000 0.04212 0.04090 2.11514 A28 2.06960 0.00149 0.00000 -0.00511 -0.00670 2.06290 A29 2.09102 0.00055 0.00000 0.03462 0.03405 2.12507 A30 2.08975 -0.00151 0.00000 -0.00848 -0.00975 2.08000 A31 1.88197 -0.00057 0.00000 0.00153 0.00078 1.88275 A32 1.85622 0.00077 0.00000 0.01426 0.01255 1.86877 A33 1.57956 0.00050 0.00000 -0.01207 -0.01263 1.56693 A34 1.69777 -0.00287 0.00000 -0.01746 -0.01535 1.68241 A35 2.20851 -0.00080 0.00000 -0.00081 0.00014 2.20866 A36 1.87357 0.00121 0.00000 0.00143 0.00063 1.87420 A37 2.10448 0.00020 0.00000 0.00655 0.00647 2.11095 A38 1.87718 -0.00050 0.00000 0.02010 0.01696 1.89414 A39 1.48704 -0.00046 0.00000 0.09892 0.10135 1.58839 A40 1.83602 -0.00025 0.00000 -0.09730 -0.09740 1.73862 A41 2.20870 0.00114 0.00000 -0.01668 -0.01977 2.18893 A42 1.86566 -0.00047 0.00000 -0.00453 -0.00442 1.86124 A43 2.08789 0.00002 0.00000 0.00293 0.00518 2.09307 A44 1.90236 0.00020 0.00000 0.00384 0.00290 1.90526 A45 2.02758 -0.00040 0.00000 -0.00179 -0.00137 2.02621 A46 2.35322 0.00020 0.00000 -0.00196 -0.00153 2.35169 A47 1.89961 -0.00037 0.00000 0.00188 0.00157 1.90118 A48 2.03276 -0.00026 0.00000 -0.00740 -0.00734 2.02543 A49 2.35065 0.00063 0.00000 0.00586 0.00593 2.35658 D1 -2.99515 0.00151 0.00000 0.00155 0.00285 -2.99230 D2 0.54926 0.00099 0.00000 0.04070 0.04140 0.59066 D3 -1.16591 -0.00023 0.00000 0.01286 0.01481 -1.15111 D4 -0.84352 0.00183 0.00000 -0.00148 -0.00101 -0.84453 D5 2.70089 0.00132 0.00000 0.03767 0.03753 2.73843 D6 0.98572 0.00009 0.00000 0.00982 0.01094 0.99666 D7 1.17840 0.00089 0.00000 -0.00721 -0.00678 1.17162 D8 -1.56038 0.00038 0.00000 0.03194 0.03177 -1.52861 D9 3.00764 -0.00085 0.00000 0.00410 0.00517 3.01281 D10 -0.02808 0.00057 0.00000 -0.01111 -0.01056 -0.03864 D11 2.13133 0.00008 0.00000 -0.01244 -0.01265 2.11868 D12 -2.12130 0.00064 0.00000 -0.01683 -0.01692 -2.13822 D13 -2.18805 0.00025 0.00000 -0.01313 -0.01231 -2.20036 D14 -0.02863 -0.00024 0.00000 -0.01447 -0.01440 -0.04303 D15 2.00192 0.00031 0.00000 -0.01885 -0.01867 1.98325 D16 2.06400 0.00061 0.00000 -0.00845 -0.00756 2.05643 D17 -2.05977 0.00012 0.00000 -0.00978 -0.00965 -2.06943 D18 -0.02922 0.00068 0.00000 -0.01416 -0.01393 -0.04315 D19 -0.56288 0.00139 0.00000 -0.01879 -0.01872 -0.58161 D20 2.85177 -0.00054 0.00000 -0.10294 -0.10358 2.74819 D21 2.99587 0.00033 0.00000 0.02980 0.03026 3.02612 D22 0.12734 -0.00160 0.00000 -0.05435 -0.05460 0.07274 D23 1.19218 -0.00058 0.00000 0.03484 0.03321 1.22539 D24 -1.67635 -0.00251 0.00000 -0.04932 -0.05164 -1.72800 D25 1.24851 -0.00122 0.00000 -0.13194 -0.13238 1.11613 D26 -2.82008 -0.00024 0.00000 -0.11402 -0.11103 -2.93111 D27 -0.73574 -0.00035 0.00000 -0.09034 -0.09053 -0.82627 D28 -2.97546 -0.00159 0.00000 -0.14162 -0.14249 -3.11795 D29 -0.76086 -0.00061 0.00000 -0.12369 -0.12114 -0.88200 D30 1.32347 -0.00072 0.00000 -0.10001 -0.10063 1.22284 D31 -0.86896 -0.00279 0.00000 -0.12741 -0.12825 -0.99721 D32 1.34564 -0.00181 0.00000 -0.10948 -0.10690 1.23873 D33 -2.85321 -0.00192 0.00000 -0.08580 -0.08640 -2.93961 D34 2.99340 -0.00006 0.00000 -0.00885 -0.00966 2.98374 D35 0.83177 -0.00026 0.00000 -0.00336 -0.00332 0.82845 D36 -1.17828 -0.00038 0.00000 -0.00257 -0.00269 -1.18097 D37 -0.51596 0.00197 0.00000 0.01043 0.00990 -0.50606 D38 -2.67759 0.00177 0.00000 0.01592 0.01624 -2.66135 D39 1.59554 0.00165 0.00000 0.01671 0.01688 1.61242 D40 1.15171 0.00024 0.00000 -0.01897 -0.02019 1.13152 D41 -1.00992 0.00004 0.00000 -0.01348 -0.01385 -1.02377 D42 -3.01997 -0.00008 0.00000 -0.01270 -0.01322 -3.03319 D43 -2.86440 0.00103 0.00000 0.10186 0.10022 -2.76418 D44 0.55119 -0.00051 0.00000 0.01451 0.01524 0.56643 D45 -0.11464 0.00280 0.00000 0.12492 0.12382 0.00918 D46 -2.98224 0.00127 0.00000 0.03757 0.03884 -2.94340 D47 1.64478 0.00178 0.00000 0.12979 0.12913 1.77391 D48 -1.22282 0.00025 0.00000 0.04243 0.04415 -1.17867 D49 -0.90642 -0.00052 0.00000 -0.10204 -0.10145 -1.00787 D50 3.13332 -0.00004 0.00000 -0.10005 -0.09977 3.03355 D51 1.02271 -0.00007 0.00000 -0.10331 -0.10337 0.91934 D52 -2.95296 -0.00072 0.00000 -0.13116 -0.13060 -3.08356 D53 1.08678 -0.00023 0.00000 -0.12917 -0.12892 0.95786 D54 -1.02382 -0.00027 0.00000 -0.13243 -0.13252 -1.15634 D55 1.21072 -0.00233 0.00000 -0.14317 -0.14161 1.06911 D56 -1.03272 -0.00185 0.00000 -0.14118 -0.13993 -1.17266 D57 3.13985 -0.00188 0.00000 -0.14443 -0.14353 2.99632 D58 -0.00611 -0.00008 0.00000 -0.00012 0.00057 -0.00554 D59 2.86262 0.00217 0.00000 0.09087 0.09020 2.95283 D60 -2.88043 -0.00171 0.00000 -0.07154 -0.07266 -2.95309 D61 -0.01170 0.00055 0.00000 0.01945 0.01698 0.00528 D62 -0.05535 0.00008 0.00000 0.07084 0.07078 0.01543 D63 3.08026 0.00002 0.00000 0.08281 0.08289 -3.12003 D64 0.04505 -0.00010 0.00000 -0.06189 -0.06172 -0.01668 D65 -3.08012 -0.00033 0.00000 -0.07959 -0.07904 3.12402 D66 -0.17790 -0.00172 0.00000 0.10528 0.10787 -0.07004 D67 -1.87431 -0.00119 0.00000 -0.03338 -0.03064 -1.90495 D68 1.78637 -0.00246 0.00000 0.00097 0.00237 1.78875 D69 1.62374 -0.00080 0.00000 0.10065 0.10150 1.72524 D70 -0.07267 -0.00028 0.00000 -0.03802 -0.03700 -0.10967 D71 -2.69517 -0.00155 0.00000 -0.00367 -0.00399 -2.69916 D72 -1.98069 0.00072 0.00000 0.11862 0.11985 -1.86085 D73 2.60608 0.00125 0.00000 -0.02005 -0.01866 2.58743 D74 -0.01642 -0.00002 0.00000 0.01430 0.01436 -0.00206 D75 -1.93182 0.00003 0.00000 0.01979 0.02078 -1.91104 D76 1.18909 0.00031 0.00000 0.04188 0.04260 1.23169 D77 -0.01703 0.00007 0.00000 0.02889 0.02865 0.01162 D78 3.10388 0.00035 0.00000 0.05099 0.05047 -3.12884 D79 2.69477 0.00114 0.00000 0.04335 0.04387 2.73864 D80 -0.46750 0.00142 0.00000 0.06544 0.06568 -0.40181 D81 2.03708 -0.00091 0.00000 -0.07639 -0.07707 1.96001 D82 -1.09695 -0.00084 0.00000 -0.09155 -0.09239 -1.18934 D83 0.04477 -0.00002 0.00000 -0.05293 -0.05293 -0.00816 D84 -3.08925 0.00006 0.00000 -0.06809 -0.06825 3.12568 D85 -2.62054 -0.00160 0.00000 -0.01468 -0.01347 -2.63401 D86 0.52862 -0.00152 0.00000 -0.02984 -0.02879 0.49983 Item Value Threshold Converged? Maximum Force 0.021933 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.311990 0.001800 NO RMS Displacement 0.084740 0.001200 NO Predicted change in Energy=-8.138493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300911 1.219694 1.199798 2 6 0 0.146739 0.863370 1.019168 3 6 0 -0.368414 3.550879 1.041068 4 6 0 -1.587921 2.714666 1.182491 5 1 0 -1.926507 0.721426 0.410273 6 1 0 -1.625088 0.786841 2.186581 7 1 0 -2.315872 2.953324 0.359205 8 1 0 -2.095046 3.011699 2.142661 9 1 0 -0.532841 4.625107 0.868693 10 1 0 0.343372 -0.214757 0.882378 11 6 0 0.874644 3.050179 1.549269 12 1 0 1.675096 3.765422 1.777739 13 6 0 1.117061 1.682791 1.525572 14 1 0 2.128847 1.314212 1.744943 15 8 0 -1.634187 1.956977 -2.006601 16 6 0 0.263581 2.923189 -0.996872 17 6 0 0.442647 1.528950 -0.962426 18 1 0 1.050431 3.680575 -0.981521 19 1 0 1.406677 1.011330 -1.012857 20 6 0 -0.759697 0.927650 -1.609438 21 8 0 -1.121621 -0.210376 -1.859666 22 6 0 -1.038621 3.187309 -1.662715 23 8 0 -1.668324 4.189151 -1.960337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501761 0.000000 3 C 2.515784 2.736524 0.000000 4 C 1.522371 2.542246 1.485412 0.000000 5 H 1.123829 2.165468 3.291103 2.164247 0.000000 6 H 1.125253 2.123225 3.245202 2.173956 1.802888 7 H 2.177663 3.296652 2.148162 1.124576 2.266183 8 H 2.175069 3.301993 2.117895 1.125758 2.876617 9 H 3.506622 3.825590 1.100326 2.204870 4.170274 10 H 2.205011 1.104416 3.835601 3.521573 2.500335 11 C 2.864585 2.364950 1.433235 2.512235 3.816655 12 H 3.958708 3.366483 2.182807 3.479323 4.909931 13 C 2.483380 1.367267 2.435391 2.915372 3.381038 14 H 3.474099 2.158416 3.425556 4.011482 4.310295 15 O 3.306909 3.677356 3.664831 3.278191 2.730076 16 C 3.189809 2.884601 2.224098 2.867257 3.409443 17 C 2.794789 2.111225 2.959730 3.182734 2.854695 18 H 4.042635 3.571562 2.474027 3.546383 4.422196 19 H 3.502897 2.395508 3.717373 4.085158 3.635857 20 C 2.875762 2.781245 3.749615 3.416759 2.341624 21 O 3.381947 3.324057 4.809222 4.245942 2.582386 22 C 3.483429 3.741426 2.809235 2.936038 3.341586 23 O 4.351910 4.820034 3.332505 3.472455 4.208511 6 7 8 9 10 6 H 0.000000 7 H 2.917214 0.000000 8 H 2.274376 1.798023 0.000000 9 H 4.202633 2.496725 2.581969 0.000000 10 H 2.564953 4.169176 4.236062 4.918559 0.000000 11 C 3.431840 3.406615 3.028639 2.219144 3.374434 12 H 4.464338 4.312722 3.862025 2.537797 4.291501 13 C 2.959568 3.841835 3.530500 3.436698 2.147785 14 H 3.816438 4.935838 4.569565 4.337560 2.503934 15 O 4.353398 2.656020 4.305950 4.074211 4.119874 16 C 4.273807 2.914349 3.927801 2.647857 3.658504 17 C 3.839596 3.374163 4.275511 3.727031 2.540407 18 H 5.056577 3.695733 4.483518 2.611931 4.375804 19 H 4.413434 4.417156 5.120628 4.512354 2.495159 20 C 3.895958 3.224995 4.494959 4.456881 2.954827 21 O 4.197623 4.044580 5.229526 5.583234 3.108863 22 C 4.574196 2.402973 3.953196 2.954844 4.467824 23 O 5.364188 2.706818 4.289881 3.079414 5.614477 11 12 13 14 15 11 C 0.000000 12 H 1.097494 0.000000 13 C 1.388913 2.170793 0.000000 14 H 2.150557 2.493070 1.098948 0.000000 15 O 4.487041 5.342570 4.485620 5.352350 0.000000 16 C 2.621519 3.224934 2.937641 3.685862 2.356828 17 C 2.968059 3.745563 2.582370 3.196753 2.363630 18 H 2.614039 2.830357 3.206415 3.767793 3.350933 19 H 3.317296 3.929948 2.641658 2.866832 3.335960 20 C 4.141694 5.045209 3.731051 4.443534 1.407829 21 O 5.122220 6.071187 4.478349 5.087546 2.231980 22 C 3.741154 4.419865 4.132277 5.015325 1.409494 23 O 4.481215 5.033013 5.117790 6.034309 2.232914 16 17 18 19 20 16 C 0.000000 17 C 1.406113 0.000000 18 H 1.092247 2.235902 0.000000 19 H 2.227583 1.095366 2.693095 0.000000 20 C 2.324760 1.491917 3.354019 2.248575 0.000000 21 O 3.533048 2.505440 4.541856 2.932907 1.220126 22 C 1.486216 2.331247 2.251994 3.337167 2.277431 23 O 2.502635 3.539589 2.934001 4.522377 3.403839 21 22 23 21 O 0.000000 22 C 3.404401 0.000000 23 O 4.434508 1.220161 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 0.958324 -0.794669 1.404215 2 6 0 1.377688 -1.333060 0.066473 3 6 0 1.330842 1.398242 0.228826 4 6 0 0.905318 0.724761 1.482542 5 1 0 -0.046102 -1.207692 1.693235 6 1 0 1.695007 -1.183848 2.160543 7 1 0 -0.131840 1.055751 1.764360 8 1 0 1.581804 1.082916 2.308025 9 1 0 1.165022 2.484918 0.180292 10 1 0 1.276142 -2.427295 -0.043403 11 6 0 2.282170 0.741887 -0.618721 12 1 0 2.862198 1.348503 -1.325884 13 6 0 2.286411 -0.645246 -0.688876 14 1 0 2.886581 -1.140571 -1.464850 15 8 0 -2.049695 -0.016355 0.272093 16 6 0 -0.289895 0.697666 -1.123585 17 6 0 -0.260748 -0.708071 -1.109191 18 1 0 0.093383 1.348115 -1.912900 19 1 0 0.066493 -1.344726 -1.938293 20 6 0 -1.381702 -1.149673 -0.229265 21 8 0 -1.822101 -2.231682 0.122888 22 6 0 -1.421924 1.127173 -0.261686 23 8 0 -1.899154 2.201770 0.064329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149223 0.8978223 0.6865756 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7251000555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999097 0.038212 0.008798 0.016380 Ang= 4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.462459420774E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 0.002746410 -0.001363555 -0.000014866 2 6 -0.031455407 -0.021310994 -0.008671683 3 6 0.036626051 -0.022876117 0.010755554 4 6 0.001839714 -0.000516771 0.000492253 5 1 0.000078553 -0.001775201 0.001141000 6 1 -0.000095183 0.000393244 0.000077219 7 1 -0.000582204 0.000116985 0.000064791 8 1 0.000140651 -0.000398407 0.000512660 9 1 0.003072659 -0.001066474 -0.000199236 10 1 -0.000549228 0.000079707 -0.002092642 11 6 -0.033054648 0.028894865 -0.013258262 12 1 0.000840559 -0.000034974 0.001425920 13 6 0.021273344 0.019861552 0.012235220 14 1 0.001150739 -0.001871297 0.001411637 15 8 -0.000896525 -0.000469740 -0.000384100 16 6 -0.004102260 0.008649846 0.003672236 17 6 0.001194371 -0.005478200 -0.003960271 18 1 -0.000579747 -0.000499606 -0.000287012 19 1 -0.000699571 0.000180540 0.000093551 20 6 0.001502886 -0.000482534 -0.002342702 21 8 -0.000172329 -0.001290888 -0.000330680 22 6 0.002494434 -0.000047763 -0.000037332 23 8 -0.000773269 0.001305783 -0.000303257 ------------------------------------------------------------------- Cartesian Forces: Max 0.036626051 RMS 0.009938891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035806558 RMS 0.004356931 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 --- -0.10033 -0.00477 0.00336 0.00490 0.00855 Eigenvalues --- 0.00988 0.01270 0.01325 0.01889 0.02093 Eigenvalues --- 0.02366 0.02467 0.02565 0.02687 0.02996 Eigenvalues --- 0.03358 0.03518 0.03736 0.03826 0.03936 Eigenvalues --- 0.04000 0.04054 0.04214 0.04461 0.04663 Eigenvalues --- 0.05025 0.05998 0.06229 0.06806 0.07212 Eigenvalues --- 0.07388 0.07978 0.09323 0.10383 0.11488 Eigenvalues --- 0.11931 0.14851 0.15959 0.17306 0.22337 Eigenvalues --- 0.25478 0.25979 0.28083 0.29727 0.30690 Eigenvalues --- 0.31082 0.31680 0.31827 0.32164 0.32295 Eigenvalues --- 0.32730 0.33256 0.33359 0.33946 0.36096 Eigenvalues --- 0.37191 0.37777 0.40020 0.45771 0.47045 Eigenvalues --- 0.52953 1.10485 1.11251 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 -0.63609 -0.52910 -0.15467 0.13329 -0.12614 A15 R6 D85 A9 D67 1 0.11704 0.11692 0.11460 0.10962 -0.09833 RFO step: Lambda0=4.888608825D-07 Lambda=-1.28315114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.10184088 RMS(Int)= 0.00452035 Iteration 2 RMS(Cart)= 0.00562997 RMS(Int)= 0.00146694 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00146691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83792 -0.00793 0.00000 -0.04099 -0.04109 2.79683 R2 2.87686 -0.00079 0.00000 -0.00410 -0.00394 2.87292 R3 2.12373 -0.00006 0.00000 0.00376 0.00376 2.12749 R4 2.12642 -0.00006 0.00000 0.00440 0.00440 2.13082 R5 2.08704 0.00008 0.00000 -0.00668 -0.00668 2.08036 R6 2.58376 0.03074 0.00000 0.14392 0.14409 2.72785 R7 3.98964 0.00333 0.00000 0.04856 0.04781 4.03744 R8 2.80702 0.00369 0.00000 0.01262 0.01285 2.81988 R9 2.07931 -0.00147 0.00000 0.00328 0.00328 2.08259 R10 2.70842 -0.03581 0.00000 -0.08301 -0.08217 2.62625 R11 4.20294 -0.00121 0.00000 -0.01666 -0.01668 4.18625 R12 2.12514 0.00035 0.00000 -0.00034 -0.00034 2.12480 R13 2.12737 0.00027 0.00000 0.00041 0.00041 2.12779 R14 2.07396 0.00089 0.00000 0.00107 0.00107 2.07504 R15 2.62466 0.00564 0.00000 0.00689 0.00802 2.63268 R16 2.07671 0.00197 0.00000 -0.00479 -0.00479 2.07192 R17 2.66041 0.00082 0.00000 0.00494 0.00504 2.66545 R18 2.66356 0.00215 0.00000 0.00314 0.00333 2.66689 R19 2.65717 0.00578 0.00000 0.03862 0.03718 2.69435 R20 2.06405 -0.00077 0.00000 -0.00235 -0.00235 2.06170 R21 2.80854 -0.00026 0.00000 -0.00856 -0.00856 2.79998 R22 2.06994 -0.00071 0.00000 -0.00765 -0.00765 2.06229 R23 2.81931 0.00006 0.00000 -0.01078 -0.01088 2.80844 R24 2.30570 0.00132 0.00000 0.00146 0.00146 2.30716 R25 2.30577 0.00155 0.00000 0.00287 0.00287 2.30864 A1 1.99695 -0.00470 0.00000 0.00290 0.00210 1.99904 A2 1.92507 -0.00004 0.00000 0.00280 0.00247 1.92754 A3 1.86703 0.00249 0.00000 -0.00862 -0.00799 1.85904 A4 1.89912 0.00336 0.00000 0.01522 0.01471 1.91382 A5 1.91071 0.00018 0.00000 -0.01215 -0.01121 1.89950 A6 1.85997 -0.00113 0.00000 -0.00114 -0.00119 1.85878 A7 2.00220 0.00008 0.00000 0.00537 0.00500 2.00720 A8 2.09135 -0.00395 0.00000 -0.03440 -0.03388 2.05747 A9 1.74488 0.00424 0.00000 0.01697 0.01629 1.76117 A10 2.09968 0.00390 0.00000 0.02035 0.02057 2.12025 A11 1.73812 -0.00072 0.00000 -0.01461 -0.01267 1.72545 A12 1.63006 -0.00343 0.00000 0.01640 0.01444 1.64450 A13 2.02843 0.00045 0.00000 0.03072 0.02898 2.05742 A14 2.07331 0.00505 0.00000 0.02140 0.02170 2.09500 A15 1.73316 -0.00204 0.00000 -0.04251 -0.04543 1.68773 A16 2.12494 -0.00613 0.00000 -0.05628 -0.05479 2.07016 A17 1.74614 -0.00200 0.00000 -0.05392 -0.05035 1.69579 A18 1.55065 0.00572 0.00000 0.10368 0.10412 1.65477 A19 1.98135 0.00458 0.00000 -0.00510 -0.00544 1.97592 A20 1.91640 -0.00245 0.00000 -0.00425 -0.00548 1.91091 A21 1.91170 -0.00057 0.00000 0.00037 0.00186 1.91355 A22 1.92012 -0.00019 0.00000 0.00925 0.00988 1.93001 A23 1.87811 -0.00234 0.00000 0.00765 0.00722 1.88534 A24 1.85127 0.00072 0.00000 -0.00797 -0.00806 1.84321 A25 2.06998 -0.00010 0.00000 0.03219 0.03026 2.10024 A26 2.08204 0.00205 0.00000 -0.00920 -0.01136 2.07068 A27 2.11514 -0.00175 0.00000 -0.00301 -0.00514 2.11000 A28 2.06290 -0.00406 0.00000 -0.01422 -0.01543 2.04747 A29 2.12507 0.00103 0.00000 -0.03576 -0.03591 2.08915 A30 2.08000 0.00296 0.00000 0.05835 0.05852 2.13852 A31 1.88275 0.00090 0.00000 0.00234 0.00092 1.88367 A32 1.86877 -0.00017 0.00000 0.00184 -0.00396 1.86481 A33 1.56693 -0.00305 0.00000 -0.04751 -0.04449 1.52243 A34 1.68241 0.00460 0.00000 0.06068 0.06258 1.74499 A35 2.20866 0.00207 0.00000 0.01236 0.01184 2.22050 A36 1.87420 -0.00228 0.00000 -0.00353 -0.00311 1.87109 A37 2.11095 -0.00011 0.00000 -0.01190 -0.01145 2.09950 A38 1.89414 -0.00194 0.00000 -0.01015 -0.01730 1.87684 A39 1.58839 0.00236 0.00000 0.08291 0.08556 1.67395 A40 1.73862 -0.00037 0.00000 -0.07213 -0.06897 1.66965 A41 2.18893 -0.00095 0.00000 -0.02867 -0.02833 2.16060 A42 1.86124 0.00156 0.00000 -0.00488 -0.00583 1.85542 A43 2.09307 -0.00082 0.00000 0.02793 0.02901 2.12208 A44 1.90526 -0.00116 0.00000 0.00291 0.00142 1.90668 A45 2.02621 0.00079 0.00000 0.00346 0.00421 2.03042 A46 2.35169 0.00037 0.00000 -0.00635 -0.00561 2.34608 A47 1.90118 0.00097 0.00000 0.00160 0.00017 1.90135 A48 2.02543 -0.00041 0.00000 -0.00466 -0.00415 2.02127 A49 2.35658 -0.00056 0.00000 0.00302 0.00344 2.36002 D1 -2.99230 -0.00100 0.00000 -0.01054 -0.00916 -3.00146 D2 0.59066 -0.00214 0.00000 0.00365 0.00349 0.59415 D3 -1.15111 0.00043 0.00000 -0.01665 -0.01345 -1.16456 D4 -0.84453 -0.00006 0.00000 0.01392 0.01394 -0.83059 D5 2.73843 -0.00120 0.00000 0.02810 0.02659 2.76502 D6 0.99666 0.00137 0.00000 0.00781 0.00965 1.00631 D7 1.17162 -0.00003 0.00000 0.00922 0.00936 1.18098 D8 -1.52861 -0.00117 0.00000 0.02341 0.02201 -1.50659 D9 3.01281 0.00140 0.00000 0.00311 0.00507 3.01788 D10 -0.03864 -0.00163 0.00000 0.03595 0.03502 -0.00362 D11 2.11868 -0.00043 0.00000 0.04113 0.03986 2.15854 D12 -2.13822 -0.00129 0.00000 0.02930 0.02810 -2.11012 D13 -2.20036 -0.00081 0.00000 0.01841 0.01862 -2.18174 D14 -0.04303 0.00038 0.00000 0.02359 0.02345 -0.01958 D15 1.98325 -0.00047 0.00000 0.01176 0.01170 1.99494 D16 2.05643 -0.00144 0.00000 0.01795 0.01810 2.07453 D17 -2.06943 -0.00025 0.00000 0.02313 0.02293 -2.04649 D18 -0.04315 -0.00111 0.00000 0.01130 0.01118 -0.03197 D19 -0.58161 -0.00166 0.00000 -0.06554 -0.06550 -0.64711 D20 2.74819 -0.00152 0.00000 -0.12313 -0.12123 2.62696 D21 3.02612 -0.00174 0.00000 -0.04570 -0.04679 2.97934 D22 0.07274 -0.00161 0.00000 -0.10329 -0.10252 -0.02978 D23 1.22539 0.00044 0.00000 -0.04263 -0.04516 1.18023 D24 -1.72800 0.00058 0.00000 -0.10022 -0.10089 -1.82889 D25 1.11613 -0.00029 0.00000 -0.14666 -0.14593 0.97020 D26 -2.93111 -0.00085 0.00000 -0.14442 -0.14344 -3.07455 D27 -0.82627 -0.00124 0.00000 -0.10742 -0.10773 -0.93400 D28 -3.11795 0.00078 0.00000 -0.14041 -0.13981 3.02542 D29 -0.88200 0.00022 0.00000 -0.13816 -0.13733 -1.01933 D30 1.22284 -0.00017 0.00000 -0.10116 -0.10162 1.12122 D31 -0.99721 0.00387 0.00000 -0.11815 -0.11756 -1.11477 D32 1.23873 0.00331 0.00000 -0.11591 -0.11508 1.12366 D33 -2.93961 0.00291 0.00000 -0.07891 -0.07936 -3.01897 D34 2.98374 -0.00121 0.00000 -0.05113 -0.05296 2.93077 D35 0.82845 -0.00118 0.00000 -0.04893 -0.04935 0.77910 D36 -1.18097 -0.00064 0.00000 -0.04852 -0.04902 -1.22999 D37 -0.50606 -0.00437 0.00000 -0.07505 -0.07660 -0.58267 D38 -2.66135 -0.00434 0.00000 -0.07285 -0.07299 -2.73434 D39 1.61242 -0.00381 0.00000 -0.07245 -0.07266 1.53976 D40 1.13152 0.00212 0.00000 0.02550 0.02285 1.15437 D41 -1.02377 0.00215 0.00000 0.02770 0.02647 -0.99731 D42 -3.03319 0.00268 0.00000 0.02810 0.02679 -3.00640 D43 -2.76418 0.00125 0.00000 0.12681 0.12775 -2.63642 D44 0.56643 0.00024 0.00000 0.01055 0.01042 0.57685 D45 0.00918 -0.00057 0.00000 0.12065 0.12146 0.13064 D46 -2.94340 -0.00158 0.00000 0.00439 0.00413 -2.93927 D47 1.77391 0.00003 0.00000 0.11630 0.11709 1.89100 D48 -1.17867 -0.00098 0.00000 0.00004 -0.00024 -1.17891 D49 -1.00787 -0.00016 0.00000 -0.16659 -0.16604 -1.17391 D50 3.03355 -0.00115 0.00000 -0.16181 -0.16147 2.87208 D51 0.91934 -0.00094 0.00000 -0.14753 -0.14657 0.77277 D52 -3.08356 0.00053 0.00000 -0.17117 -0.17246 3.02717 D53 0.95786 -0.00046 0.00000 -0.16639 -0.16789 0.78997 D54 -1.15634 -0.00025 0.00000 -0.15211 -0.15299 -1.30933 D55 1.06911 0.00584 0.00000 -0.12948 -0.13047 0.93864 D56 -1.17266 0.00485 0.00000 -0.12469 -0.12590 -1.29856 D57 2.99632 0.00506 0.00000 -0.11041 -0.11100 2.88532 D58 -0.00554 0.00066 0.00000 0.05910 0.05860 0.05306 D59 2.95283 0.00034 0.00000 0.10499 0.10532 3.05814 D60 -2.95309 -0.00057 0.00000 -0.06414 -0.06335 -3.01644 D61 0.00528 -0.00089 0.00000 -0.01825 -0.01663 -0.01135 D62 0.01543 0.00006 0.00000 0.09735 0.09647 0.11190 D63 -3.12003 -0.00025 0.00000 0.09413 0.09282 -3.02721 D64 -0.01668 0.00001 0.00000 -0.07785 -0.07658 -0.09326 D65 3.12402 -0.00032 0.00000 -0.10751 -0.10563 3.01839 D66 -0.07004 0.00488 0.00000 0.18595 0.18450 0.11446 D67 -1.90495 0.00384 0.00000 0.09868 0.10020 -1.80475 D68 1.78875 0.00435 0.00000 0.09799 0.09816 1.88690 D69 1.72524 0.00167 0.00000 0.13000 0.12740 1.85264 D70 -0.10967 0.00062 0.00000 0.04273 0.04310 -0.06657 D71 -2.69916 0.00114 0.00000 0.04204 0.04106 -2.65810 D72 -1.86085 0.00069 0.00000 0.11886 0.11725 -1.74360 D73 2.58743 -0.00036 0.00000 0.03159 0.03294 2.62037 D74 -0.00206 0.00016 0.00000 0.03090 0.03090 0.02884 D75 -1.91104 -0.00113 0.00000 0.00371 0.00771 -1.90333 D76 1.23169 -0.00071 0.00000 0.04142 0.04484 1.27654 D77 0.01162 -0.00013 0.00000 0.02759 0.02682 0.03844 D78 -3.12884 0.00029 0.00000 0.06530 0.06396 -3.06488 D79 2.73864 -0.00033 0.00000 0.02447 0.02444 2.76308 D80 -0.40181 0.00009 0.00000 0.06218 0.06158 -0.34023 D81 1.96001 -0.00192 0.00000 -0.12109 -0.12482 1.83519 D82 -1.18934 -0.00153 0.00000 -0.11695 -0.12018 -1.30951 D83 -0.00816 -0.00014 0.00000 -0.08002 -0.07913 -0.08729 D84 3.12568 0.00025 0.00000 -0.07589 -0.07449 3.05119 D85 -2.63401 0.00045 0.00000 -0.05999 -0.05972 -2.69373 D86 0.49983 0.00084 0.00000 -0.05585 -0.05507 0.44476 Item Value Threshold Converged? Maximum Force 0.035807 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.373772 0.001800 NO RMS Displacement 0.101493 0.001200 NO Predicted change in Energy=-1.096056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321538 1.269841 1.149809 2 6 0 0.087677 0.851446 0.978033 3 6 0 -0.265328 3.550532 1.054509 4 6 0 -1.532702 2.774817 1.191365 5 1 0 -1.966435 0.819079 0.344583 6 1 0 -1.670944 0.826159 2.125773 7 1 0 -2.266635 3.072783 0.393355 8 1 0 -2.013573 3.062653 2.167959 9 1 0 -0.341812 4.634434 0.870540 10 1 0 0.235751 -0.226146 0.808307 11 6 0 0.918843 3.046457 1.578973 12 1 0 1.710150 3.728434 1.917326 13 6 0 1.112761 1.666877 1.584675 14 1 0 2.051833 1.204868 1.911490 15 8 0 -1.682119 1.817231 -1.917203 16 6 0 0.182956 2.947644 -1.029475 17 6 0 0.479346 1.553281 -1.001551 18 1 0 0.895407 3.773371 -1.059034 19 1 0 1.489702 1.146057 -1.067301 20 6 0 -0.678775 0.867771 -1.632033 21 8 0 -0.923829 -0.288106 -1.939420 22 6 0 -1.160949 3.098015 -1.635039 23 8 0 -1.865744 4.042108 -1.958234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480016 0.000000 3 C 2.515196 2.723146 0.000000 4 C 1.520286 2.523984 1.492214 0.000000 5 H 1.125818 2.149809 3.295238 2.174873 0.000000 6 H 1.127583 2.100165 3.247395 2.165525 1.805548 7 H 2.171642 3.289221 2.161157 1.124394 2.274133 8 H 2.174791 3.274235 2.129357 1.125977 2.891461 9 H 3.515442 3.808807 1.102061 2.231439 4.180066 10 H 2.186264 1.100880 3.817720 3.504274 2.481361 11 C 2.891341 2.422817 1.389752 2.496818 3.848344 12 H 3.978052 3.433912 2.163010 3.457238 4.945214 13 C 2.504507 1.443517 2.393399 2.894943 3.426081 14 H 3.458903 2.203216 3.406727 3.978971 4.330185 15 O 3.136274 3.528074 3.720578 3.256146 2.488537 16 C 3.134933 2.903999 2.215270 2.811669 3.322454 17 C 2.819907 2.136523 2.961576 3.217044 2.886689 18 H 4.007680 3.652358 2.421576 3.457907 4.346046 19 H 3.582453 2.497171 3.655641 4.109666 3.747694 20 C 2.883306 2.720323 3.819117 3.512491 2.359545 21 O 3.482630 3.291391 4.912472 4.421995 2.744004 22 C 3.335174 3.665281 2.870641 2.869010 3.124301 23 O 4.200185 4.755822 3.446680 3.411293 3.962451 6 7 8 9 10 6 H 0.000000 7 H 2.898869 0.000000 8 H 2.262980 1.792586 0.000000 9 H 4.224353 2.524163 2.636015 0.000000 10 H 2.545299 4.161376 4.210025 4.895169 0.000000 11 C 3.454810 3.399066 2.991025 2.147742 3.430812 12 H 4.460768 4.308966 3.791068 2.475307 4.363769 13 C 2.957804 3.849173 3.473093 3.381148 2.226080 14 H 3.748120 4.943987 4.477128 4.309877 2.561829 15 O 4.162692 2.693835 4.283630 4.183845 3.909221 16 C 4.230039 2.835595 3.880922 2.594359 3.667856 17 C 3.864274 3.434394 4.305653 3.697638 2.549762 18 H 5.041351 3.549474 4.402361 2.448550 4.462986 19 H 4.504192 4.467198 5.139376 4.390723 2.640689 20 C 3.886804 3.389038 4.586844 4.534772 2.826353 21 O 4.280837 4.305873 5.411626 5.697896 2.983030 22 C 4.423249 2.310316 3.897565 3.051146 4.355543 23 O 5.201864 2.574932 4.243425 3.267289 5.503455 11 12 13 14 15 11 C 0.000000 12 H 1.098063 0.000000 13 C 1.393154 2.171992 0.000000 14 H 2.187621 2.546600 1.096411 0.000000 15 O 4.527609 5.464778 4.482979 5.382961 0.000000 16 C 2.712065 3.409633 3.055925 3.896055 2.354654 17 C 3.013609 3.842657 2.665086 3.328650 2.362206 18 H 2.736428 3.086187 3.387293 4.093720 3.347622 19 H 3.307593 3.952881 2.728794 3.031937 3.351604 20 C 4.196381 5.146679 3.767676 4.486246 1.410494 21 O 5.185927 6.159946 4.515407 5.090485 2.237843 22 C 3.828585 4.610850 4.193384 5.146245 1.411255 23 O 4.610540 5.282554 5.202443 6.194522 2.232819 16 17 18 19 20 16 C 0.000000 17 C 1.425789 0.000000 18 H 1.091002 2.259471 0.000000 19 H 2.225923 1.091317 2.693703 0.000000 20 C 2.330563 1.486161 3.353936 2.258020 0.000000 21 O 3.538792 2.497840 4.536551 2.939821 1.220898 22 C 1.481688 2.340529 2.239752 3.340422 2.281773 23 O 2.501523 3.550908 2.916288 4.521050 3.404661 21 22 23 21 O 0.000000 22 C 3.408033 0.000000 23 O 4.431513 1.221680 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 0.836239 -0.656641 1.465145 2 6 0 1.212677 -1.391803 0.237024 3 6 0 1.492723 1.309799 0.040941 4 6 0 0.985447 0.853178 1.367918 5 1 0 -0.216306 -0.914241 1.770524 6 1 0 1.509878 -1.036912 2.285540 7 1 0 0.001693 1.343359 1.605007 8 1 0 1.702011 1.214278 2.157834 9 1 0 1.439234 2.386362 -0.188599 10 1 0 0.978630 -2.467456 0.248418 11 6 0 2.390436 0.521705 -0.669293 12 1 0 3.114621 0.984557 -1.352716 13 6 0 2.293201 -0.863857 -0.561399 14 1 0 2.916698 -1.546313 -1.150995 15 8 0 -2.000118 0.062628 0.336453 16 6 0 -0.275363 0.687488 -1.139747 17 6 0 -0.311923 -0.737504 -1.109163 18 1 0 0.104123 1.320885 -1.942918 19 1 0 -0.004622 -1.370621 -1.943250 20 6 0 -1.452019 -1.106928 -0.230310 21 8 0 -1.983897 -2.160622 0.081822 22 6 0 -1.359443 1.172843 -0.253970 23 8 0 -1.818211 2.267548 0.035261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241552 0.8869749 0.6775273 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0825391642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999087 0.030114 0.003490 0.030115 Ang= 4.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.456827805498E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 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 -0.007194162 0.000117722 0.003657122 2 6 0.034177680 0.026561760 0.008392401 3 6 -0.007073556 -0.000269861 -0.011963697 4 6 0.002006418 0.003613025 -0.000332006 5 1 -0.000425755 -0.000140829 0.001479199 6 1 -0.001274492 -0.000042957 -0.000201584 7 1 -0.000416617 0.001117324 0.000918109 8 1 0.001289709 -0.000258874 0.000490830 9 1 -0.003880643 -0.000363499 -0.000156431 10 1 0.004027139 0.000959643 0.000099418 11 6 0.004840206 -0.012967209 0.007541759 12 1 0.002552794 0.000100257 -0.001880627 13 6 -0.028223683 -0.019324150 -0.018271969 14 1 0.000765338 0.001125366 -0.001280879 15 8 0.001228708 -0.001691778 -0.003669537 16 6 0.001481065 -0.004549622 0.011743077 17 6 -0.004201449 0.012310157 0.006175239 18 1 0.001770787 -0.001753442 -0.001283955 19 1 -0.000215551 -0.002509041 0.002040481 20 6 -0.000893471 -0.000999885 -0.001793151 21 8 -0.001119942 0.000248003 0.000486450 22 6 0.000691118 -0.000599366 -0.003939566 23 8 0.000088359 -0.000682745 0.001749318 ------------------------------------------------------------------- Cartesian Forces: Max 0.034177680 RMS 0.008037010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037615518 RMS 0.003806861 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 --- -0.10001 -0.00553 0.00353 0.00595 0.00868 Eigenvalues --- 0.01078 0.01312 0.01341 0.01915 0.02092 Eigenvalues --- 0.02366 0.02481 0.02586 0.02730 0.02998 Eigenvalues --- 0.03353 0.03527 0.03605 0.03775 0.03908 Eigenvalues --- 0.03969 0.04121 0.04228 0.04434 0.04748 Eigenvalues --- 0.05146 0.05768 0.06223 0.06789 0.07221 Eigenvalues --- 0.07390 0.07972 0.09339 0.10414 0.11533 Eigenvalues --- 0.11910 0.14853 0.15937 0.17365 0.23277 Eigenvalues --- 0.25590 0.25980 0.28019 0.29732 0.30848 Eigenvalues --- 0.31061 0.31699 0.31885 0.32166 0.32296 Eigenvalues --- 0.32757 0.33251 0.33406 0.33966 0.36228 Eigenvalues --- 0.37523 0.37790 0.42380 0.45883 0.47228 Eigenvalues --- 0.53097 1.10483 1.11253 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 0.63363 0.52992 0.15159 -0.13289 0.12005 R6 A9 D85 A15 D69 1 -0.11660 -0.11533 -0.11351 -0.11113 -0.10908 RFO step: Lambda0=3.245845043D-04 Lambda=-1.05621885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.10386016 RMS(Int)= 0.00428350 Iteration 2 RMS(Cart)= 0.00585408 RMS(Int)= 0.00111816 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00111811 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79683 0.00963 0.00000 0.02430 0.02453 2.82135 R2 2.87292 -0.00055 0.00000 0.00508 0.00659 2.87951 R3 2.12749 -0.00076 0.00000 -0.00233 -0.00233 2.12516 R4 2.13082 0.00024 0.00000 -0.00144 -0.00144 2.12939 R5 2.08036 -0.00041 0.00000 0.00487 0.00487 2.08523 R6 2.72785 -0.03762 0.00000 -0.15852 -0.15864 2.56921 R7 4.03744 -0.00615 0.00000 -0.00577 -0.00569 4.03176 R8 2.81988 -0.00574 0.00000 -0.00474 -0.00384 2.81603 R9 2.08259 -0.00006 0.00000 0.00161 0.00161 2.08420 R10 2.62625 0.00637 0.00000 -0.01738 -0.01867 2.60758 R11 4.18625 -0.00596 0.00000 0.03383 0.03358 4.21983 R12 2.12480 -0.00008 0.00000 -0.00039 -0.00039 2.12441 R13 2.12779 -0.00019 0.00000 0.00067 0.00067 2.12846 R14 2.07504 0.00132 0.00000 0.00885 0.00885 2.08389 R15 2.63268 -0.00694 0.00000 0.04605 0.04457 2.67725 R16 2.07192 -0.00020 0.00000 0.01023 0.01023 2.08215 R17 2.66545 -0.00232 0.00000 0.00452 0.00477 2.67022 R18 2.66689 -0.00019 0.00000 0.01708 0.01667 2.68356 R19 2.69435 -0.00874 0.00000 -0.07104 -0.07063 2.62372 R20 2.06170 -0.00014 0.00000 0.00357 0.00357 2.06527 R21 2.79998 0.00112 0.00000 0.01219 0.01168 2.81167 R22 2.06229 0.00061 0.00000 0.00588 0.00588 2.06817 R23 2.80844 0.00320 0.00000 -0.00594 -0.00538 2.80306 R24 2.30716 -0.00013 0.00000 -0.00114 -0.00114 2.30602 R25 2.30864 -0.00104 0.00000 -0.00105 -0.00105 2.30759 A1 1.99904 -0.00255 0.00000 -0.02155 -0.02266 1.97639 A2 1.92754 0.00199 0.00000 0.01616 0.01583 1.94336 A3 1.85904 0.00054 0.00000 -0.00021 0.00079 1.85983 A4 1.91382 -0.00035 0.00000 0.00034 0.00079 1.91461 A5 1.89950 0.00149 0.00000 0.00739 0.00766 1.90716 A6 1.85878 -0.00100 0.00000 -0.00090 -0.00112 1.85766 A7 2.00720 0.00047 0.00000 0.01691 0.01744 2.02464 A8 2.05747 0.00311 0.00000 0.05861 0.05843 2.11590 A9 1.76117 0.00313 0.00000 0.01762 0.01624 1.77741 A10 2.12025 -0.00380 0.00000 -0.03507 -0.03993 2.08031 A11 1.72545 -0.00090 0.00000 -0.03991 -0.04011 1.68535 A12 1.64450 -0.00170 0.00000 -0.06316 -0.06264 1.58186 A13 2.05742 -0.00223 0.00000 -0.01124 -0.01082 2.04660 A14 2.09500 -0.00199 0.00000 0.00438 0.00428 2.09929 A15 1.68773 0.00747 0.00000 0.00695 0.00608 1.69381 A16 2.07016 0.00407 0.00000 0.01629 0.01568 2.08583 A17 1.69579 -0.00017 0.00000 -0.02635 -0.02501 1.67079 A18 1.65477 -0.00682 0.00000 -0.00615 -0.00679 1.64798 A19 1.97592 -0.00304 0.00000 -0.00656 -0.00716 1.96876 A20 1.91091 0.00212 0.00000 0.01549 0.01475 1.92566 A21 1.91355 0.00036 0.00000 -0.00889 -0.00783 1.90572 A22 1.93001 0.00015 0.00000 -0.00213 -0.00122 1.92879 A23 1.88534 0.00100 0.00000 -0.00265 -0.00330 1.88204 A24 1.84321 -0.00044 0.00000 0.00511 0.00505 1.84827 A25 2.10024 0.00175 0.00000 0.04637 0.04640 2.14664 A26 2.07068 -0.00163 0.00000 -0.01015 -0.01087 2.05981 A27 2.11000 -0.00025 0.00000 -0.03812 -0.03790 2.07210 A28 2.04747 0.00527 0.00000 0.00145 0.00192 2.04939 A29 2.08915 -0.00171 0.00000 0.04295 0.04282 2.13198 A30 2.13852 -0.00357 0.00000 -0.04335 -0.04379 2.09473 A31 1.88367 -0.00209 0.00000 -0.00319 -0.00334 1.88033 A32 1.86481 -0.00074 0.00000 -0.04547 -0.04747 1.81734 A33 1.52243 0.00083 0.00000 -0.02505 -0.02397 1.49846 A34 1.74499 0.00159 0.00000 0.11891 0.11925 1.86424 A35 2.22050 -0.00145 0.00000 0.00170 0.00103 2.22153 A36 1.87109 0.00056 0.00000 -0.01561 -0.01476 1.85633 A37 2.09950 0.00016 0.00000 -0.00213 -0.00293 2.09657 A38 1.87684 0.00078 0.00000 0.03616 0.03257 1.90942 A39 1.67395 -0.00406 0.00000 -0.07244 -0.07225 1.60170 A40 1.66965 0.00370 0.00000 0.00777 0.00844 1.67809 A41 2.16060 0.00141 0.00000 0.01862 0.02099 2.18159 A42 1.85542 0.00026 0.00000 0.04492 0.04320 1.89861 A43 2.12208 -0.00163 0.00000 -0.04531 -0.04669 2.07539 A44 1.90668 0.00061 0.00000 -0.02921 -0.02863 1.87805 A45 2.03042 -0.00135 0.00000 0.01856 0.01822 2.04864 A46 2.34608 0.00074 0.00000 0.01068 0.01036 2.35644 A47 1.90135 0.00076 0.00000 -0.00052 -0.00165 1.89969 A48 2.02127 -0.00016 0.00000 0.00343 0.00387 2.02515 A49 2.36002 -0.00060 0.00000 -0.00379 -0.00342 2.35661 D1 -3.00146 0.00073 0.00000 0.02256 0.02379 -2.97767 D2 0.59415 0.00226 0.00000 -0.05474 -0.05512 0.53903 D3 -1.16456 0.00153 0.00000 -0.00839 -0.00799 -1.17255 D4 -0.83059 -0.00008 0.00000 0.01962 0.02014 -0.81045 D5 2.76502 0.00144 0.00000 -0.05769 -0.05877 2.70625 D6 1.00631 0.00071 0.00000 -0.01134 -0.01165 0.99466 D7 1.18098 0.00004 0.00000 0.02659 0.02733 1.20832 D8 -1.50659 0.00157 0.00000 -0.05072 -0.05157 -1.55816 D9 3.01788 0.00084 0.00000 -0.00437 -0.00445 3.01343 D10 -0.00362 0.00072 0.00000 0.06051 0.05927 0.05565 D11 2.15854 0.00035 0.00000 0.06474 0.06366 2.22220 D12 -2.11012 0.00122 0.00000 0.07461 0.07361 -2.03651 D13 -2.18174 0.00028 0.00000 0.05492 0.05459 -2.12715 D14 -0.01958 -0.00009 0.00000 0.05915 0.05898 0.03940 D15 1.99494 0.00077 0.00000 0.06902 0.06893 2.06387 D16 2.07453 0.00083 0.00000 0.05163 0.05114 2.12567 D17 -2.04649 0.00046 0.00000 0.05586 0.05553 -1.99097 D18 -0.03197 0.00132 0.00000 0.06573 0.06548 0.03351 D19 -0.64711 -0.00085 0.00000 0.03745 0.03757 -0.60954 D20 2.62696 -0.00048 0.00000 0.03235 0.03288 2.65984 D21 2.97934 -0.00054 0.00000 -0.06146 -0.06051 2.91882 D22 -0.02978 -0.00017 0.00000 -0.06656 -0.06520 -0.09499 D23 1.18023 0.00246 0.00000 0.03458 0.03024 1.21047 D24 -1.82889 0.00283 0.00000 0.02947 0.02555 -1.80334 D25 0.97020 0.00094 0.00000 -0.10231 -0.10406 0.86614 D26 -3.07455 0.00085 0.00000 -0.10282 -0.10394 3.10469 D27 -0.93400 -0.00088 0.00000 -0.16101 -0.16183 -1.09583 D28 3.02542 0.00203 0.00000 -0.09154 -0.09350 2.93192 D29 -1.01933 0.00194 0.00000 -0.09205 -0.09338 -1.11271 D30 1.12122 0.00022 0.00000 -0.15024 -0.15127 0.96995 D31 -1.11477 -0.00245 0.00000 -0.14987 -0.15099 -1.26577 D32 1.12366 -0.00254 0.00000 -0.15038 -0.15087 0.97279 D33 -3.01897 -0.00426 0.00000 -0.20857 -0.20876 3.05545 D34 2.93077 0.00152 0.00000 -0.04888 -0.04968 2.88109 D35 0.77910 0.00084 0.00000 -0.06278 -0.06283 0.71627 D36 -1.22999 0.00072 0.00000 -0.06623 -0.06635 -1.29634 D37 -0.58267 0.00193 0.00000 -0.01772 -0.01851 -0.60118 D38 -2.73434 0.00125 0.00000 -0.03162 -0.03167 -2.76600 D39 1.53976 0.00113 0.00000 -0.03507 -0.03518 1.50457 D40 1.15437 -0.00199 0.00000 -0.01979 -0.02187 1.13250 D41 -0.99731 -0.00267 0.00000 -0.03369 -0.03502 -1.03233 D42 -3.00640 -0.00279 0.00000 -0.03714 -0.03854 -3.04494 D43 -2.63642 0.00072 0.00000 -0.02666 -0.02785 -2.66427 D44 0.57685 0.00281 0.00000 0.00509 0.00518 0.58203 D45 0.13064 -0.00021 0.00000 -0.00109 -0.00161 0.12904 D46 -2.93927 0.00189 0.00000 0.03066 0.03142 -2.90785 D47 1.89100 -0.00353 0.00000 -0.03193 -0.03167 1.85933 D48 -1.17891 -0.00143 0.00000 -0.00019 0.00135 -1.17756 D49 -1.17391 -0.00062 0.00000 -0.11294 -0.11048 -1.28439 D50 2.87208 0.00077 0.00000 -0.09802 -0.09770 2.77438 D51 0.77277 0.00039 0.00000 -0.09701 -0.09715 0.67562 D52 3.02717 0.00015 0.00000 -0.09742 -0.09557 2.93160 D53 0.78997 0.00153 0.00000 -0.08251 -0.08278 0.70719 D54 -1.30933 0.00115 0.00000 -0.08150 -0.08224 -1.39157 D55 0.93864 -0.00267 0.00000 -0.10844 -0.10638 0.83226 D56 -1.29856 -0.00128 0.00000 -0.09353 -0.09359 -1.39215 D57 2.88532 -0.00166 0.00000 -0.09252 -0.09305 2.79227 D58 0.05306 -0.00099 0.00000 -0.01715 -0.01718 0.03588 D59 3.05814 -0.00119 0.00000 -0.00472 -0.00560 3.05254 D60 -3.01644 0.00104 0.00000 0.01118 0.01085 -3.00559 D61 -0.01135 0.00084 0.00000 0.02360 0.02243 0.01108 D62 0.11190 -0.00094 0.00000 0.03074 0.02921 0.14111 D63 -3.02721 -0.00033 0.00000 0.01887 0.01723 -3.00998 D64 -0.09326 0.00065 0.00000 0.00023 0.00049 -0.09276 D65 3.01839 0.00056 0.00000 -0.02411 -0.02332 2.99507 D66 0.11446 -0.00315 0.00000 0.12255 0.12056 0.23502 D67 -1.80475 0.00080 0.00000 0.17860 0.17835 -1.62640 D68 1.88690 0.00134 0.00000 0.16148 0.16097 2.04787 D69 1.85264 -0.00330 0.00000 0.05262 0.05127 1.90391 D70 -0.06657 0.00065 0.00000 0.10867 0.10906 0.04249 D71 -2.65810 0.00119 0.00000 0.09156 0.09167 -2.56642 D72 -1.74360 -0.00486 0.00000 0.01408 0.01291 -1.73070 D73 2.62037 -0.00091 0.00000 0.07014 0.07069 2.69106 D74 0.02884 -0.00036 0.00000 0.05302 0.05331 0.08215 D75 -1.90333 -0.00014 0.00000 -0.02762 -0.02543 -1.92877 D76 1.27654 -0.00005 0.00000 0.00328 0.00465 1.28119 D77 0.03844 -0.00014 0.00000 -0.03444 -0.03412 0.00432 D78 -3.06488 -0.00005 0.00000 -0.00353 -0.00404 -3.06892 D79 2.76308 -0.00208 0.00000 -0.06824 -0.06762 2.69546 D80 -0.34023 -0.00199 0.00000 -0.03733 -0.03754 -0.37777 D81 1.83519 0.00281 0.00000 -0.00361 -0.00590 1.82929 D82 -1.30951 0.00204 0.00000 0.01129 0.00915 -1.30037 D83 -0.08729 0.00064 0.00000 -0.05434 -0.05434 -0.14163 D84 3.05119 -0.00014 0.00000 -0.03944 -0.03929 3.01190 D85 -2.69373 0.00001 0.00000 -0.09479 -0.09425 -2.78797 D86 0.44476 -0.00077 0.00000 -0.07989 -0.07920 0.36556 Item Value Threshold Converged? Maximum Force 0.037616 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.546284 0.001800 NO RMS Displacement 0.105493 0.001200 NO Predicted change in Energy=-7.957367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385003 1.326343 1.175242 2 6 0 0.027844 0.880782 0.989834 3 6 0 -0.235394 3.556949 1.102478 4 6 0 -1.529122 2.839526 1.281959 5 1 0 -2.047487 0.939508 0.352948 6 1 0 -1.749490 0.849841 2.129090 7 1 0 -2.291772 3.212214 0.544894 8 1 0 -1.930747 3.102229 2.300931 9 1 0 -0.281746 4.642463 0.912935 10 1 0 0.170731 -0.186052 0.746804 11 6 0 0.940230 2.996093 1.557892 12 1 0 1.814970 3.596456 1.858629 13 6 0 1.064173 1.585374 1.517090 14 1 0 2.017945 1.107607 1.792916 15 8 0 -1.610643 1.683910 -2.013597 16 6 0 0.108511 2.973597 -1.025406 17 6 0 0.473188 1.635769 -0.955301 18 1 0 0.773640 3.839512 -1.072405 19 1 0 1.502406 1.267831 -0.899560 20 6 0 -0.539736 0.826258 -1.675646 21 8 0 -0.634748 -0.345653 -2.002321 22 6 0 -1.216234 3.011978 -1.701670 23 8 0 -1.967477 3.897073 -2.080331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492995 0.000000 3 C 2.510477 2.691440 0.000000 4 C 1.523772 2.519158 1.490181 0.000000 5 H 1.124587 2.171652 3.270546 2.177575 0.000000 6 H 1.126823 2.111344 3.267239 2.173716 1.803198 7 H 2.185424 3.318759 2.158340 1.124187 2.293843 8 H 2.172276 3.238808 2.125390 1.126330 2.913010 9 H 3.504658 3.775182 1.102913 2.223220 4.140447 10 H 2.211607 1.103456 3.781732 3.511412 2.518432 11 C 2.888112 2.372695 1.379874 2.489649 3.822027 12 H 3.982494 3.365042 2.185708 3.476844 4.923924 13 C 2.486447 1.359569 2.397475 2.890219 3.384495 14 H 3.465461 2.157984 3.399047 3.980240 4.316192 15 O 3.216747 3.514292 3.887095 3.493248 2.519028 16 C 3.128399 2.906471 2.233038 2.832622 3.268900 17 C 2.843911 2.133515 2.903011 3.234750 2.924055 18 H 4.003458 3.682815 2.414148 3.441761 4.289571 19 H 3.556031 2.427746 3.502594 4.052087 3.778666 20 C 3.015315 2.725784 3.907335 3.712083 2.530086 21 O 3.668155 3.300933 5.002955 4.661734 3.032287 22 C 3.338634 3.651564 3.020312 3.004943 3.034398 23 O 4.188876 4.743967 3.639515 3.551838 3.830723 6 7 8 9 10 6 H 0.000000 7 H 2.895610 0.000000 8 H 2.266194 1.796135 0.000000 9 H 4.244678 2.494247 2.649162 0.000000 10 H 2.582835 4.201536 4.200513 4.852514 0.000000 11 C 3.488160 3.393923 2.967470 2.149355 3.372839 12 H 4.508039 4.328842 3.803983 2.526794 4.271655 13 C 2.971910 3.854107 3.447434 3.394451 2.128269 14 H 3.791177 4.955865 4.452950 4.307918 2.485981 15 O 4.228097 3.057046 4.552938 4.368477 3.780194 16 C 4.232417 2.878218 3.903798 2.587388 3.623256 17 C 3.882196 3.518632 4.304934 3.619453 2.511508 18 H 5.055086 3.522203 4.385966 2.387497 4.458496 19 H 4.463436 4.501429 5.039315 4.225692 2.568589 20 C 3.992502 3.700435 4.788332 4.618520 2.719890 21 O 4.443018 4.678937 5.664405 5.788318 2.869139 22 C 4.431018 2.498786 4.066878 3.219923 4.259823 23 O 5.201189 2.732399 4.452930 3.515243 5.407082 11 12 13 14 15 11 C 0.000000 12 H 1.102746 0.000000 13 C 1.416741 2.173659 0.000000 14 H 2.187027 2.497976 1.101827 0.000000 15 O 4.580864 5.512422 4.430587 5.290399 0.000000 16 C 2.713981 3.408462 3.050367 3.882113 2.365440 17 C 2.895644 3.682781 2.542542 3.196549 2.337661 18 H 2.767232 3.120001 3.445437 4.149900 3.349219 19 H 3.056470 3.623231 2.476506 2.746067 3.332457 20 C 4.165844 5.070477 3.652718 4.318775 1.413018 21 O 5.130589 6.037241 4.359066 4.853100 2.252026 22 C 3.908367 4.712276 4.194744 5.128224 1.420078 23 O 4.743753 5.469249 5.241783 6.218260 2.242738 16 17 18 19 20 16 C 0.000000 17 C 1.388413 0.000000 18 H 1.092893 2.227212 0.000000 19 H 2.206449 1.094429 2.678529 0.000000 20 C 2.335402 1.483314 3.341939 2.228820 0.000000 21 O 3.538958 2.499962 4.512639 2.896004 1.220295 22 C 1.487869 2.303294 2.245080 3.328127 2.288165 23 O 2.505075 3.512269 2.921121 4.510789 3.410589 21 22 23 21 O 0.000000 22 C 3.420848 0.000000 23 O 4.447806 1.221124 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 0.899738 -0.462474 1.543385 2 6 0 1.182328 -1.338679 0.368037 3 6 0 1.610943 1.271999 -0.126431 4 6 0 1.183225 1.010797 1.276947 5 1 0 -0.159311 -0.586105 1.900913 6 1 0 1.562831 -0.823451 2.379885 7 1 0 0.285163 1.634749 1.537645 8 1 0 2.009008 1.358267 1.959566 9 1 0 1.591798 2.318568 -0.473913 10 1 0 0.844122 -2.385612 0.452673 11 6 0 2.374217 0.344298 -0.805279 12 1 0 3.068055 0.616658 -1.617965 13 6 0 2.159801 -1.027643 -0.524282 14 1 0 2.689709 -1.798852 -1.106053 15 8 0 -2.046622 0.048413 0.357881 16 6 0 -0.302071 0.675016 -1.111545 17 6 0 -0.314365 -0.710077 -1.016396 18 1 0 0.037823 1.277502 -1.957653 19 1 0 0.059324 -1.395281 -1.783616 20 6 0 -1.476529 -1.121851 -0.191752 21 8 0 -1.995937 -2.187813 0.096447 22 6 0 -1.405267 1.164663 -0.241511 23 8 0 -1.890021 2.257808 0.005856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223885 0.8675720 0.6660122 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7717485294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.031081 -0.013555 0.007456 Ang= 3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.449536675487E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9990 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 0.000136402 0.001260375 -0.000029061 2 6 -0.025101272 -0.026407050 -0.003333327 3 6 -0.002871574 0.007000152 0.004406488 4 6 0.001210781 -0.000073139 -0.002470280 5 1 0.002314953 -0.000306551 -0.000307144 6 1 -0.000352187 0.000390918 -0.000541282 7 1 0.001072696 -0.000446673 -0.000672579 8 1 0.001122945 0.000293401 -0.000023011 9 1 -0.002766792 -0.000502247 0.001261394 10 1 -0.002941725 -0.002576657 0.000227925 11 6 0.006451061 -0.008785222 0.007303054 12 1 -0.002642016 0.000594512 -0.004136286 13 6 0.021176908 0.028257954 0.018581553 14 1 -0.000088899 0.001253295 -0.002922787 15 8 0.002595191 0.002190550 -0.004116971 16 6 -0.003059591 0.007800959 -0.005369293 17 6 0.019732795 -0.010345304 -0.015357955 18 1 -0.000804933 -0.000042458 0.002543493 19 1 0.001464331 -0.000722916 0.000822525 20 6 -0.011875804 0.003119284 0.003994061 21 8 -0.001252909 0.003150611 0.000027233 22 6 -0.004315379 -0.001364714 -0.003106029 23 8 0.000795020 -0.003739079 0.003218280 ------------------------------------------------------------------- Cartesian Forces: Max 0.028257954 RMS 0.007950025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033711472 RMS 0.003607927 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 --- -0.10085 -0.00777 0.00405 0.00647 0.00878 Eigenvalues --- 0.01074 0.01292 0.01340 0.01889 0.02087 Eigenvalues --- 0.02397 0.02499 0.02611 0.02888 0.03089 Eigenvalues --- 0.03378 0.03516 0.03699 0.03760 0.03904 Eigenvalues --- 0.03973 0.04151 0.04312 0.04410 0.04731 Eigenvalues --- 0.05163 0.06094 0.06259 0.06770 0.07216 Eigenvalues --- 0.07392 0.07959 0.09389 0.10482 0.11530 Eigenvalues --- 0.11814 0.14831 0.15838 0.17395 0.25013 Eigenvalues --- 0.25693 0.26039 0.28084 0.29714 0.30970 Eigenvalues --- 0.31275 0.31688 0.31874 0.32231 0.32296 Eigenvalues --- 0.32739 0.33251 0.33394 0.33962 0.36400 Eigenvalues --- 0.37620 0.37814 0.43556 0.45843 0.47193 Eigenvalues --- 0.52978 1.10486 1.11280 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 0.63115 0.53038 0.15322 -0.13416 0.12942 D85 R6 A9 A15 A39 1 -0.12040 -0.11421 -0.11306 -0.11010 -0.10871 RFO step: Lambda0=3.046424418D-04 Lambda=-1.10334207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.06564381 RMS(Int)= 0.00274775 Iteration 2 RMS(Cart)= 0.00336657 RMS(Int)= 0.00094023 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00094021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82135 -0.00248 0.00000 -0.02136 -0.02207 2.79928 R2 2.87951 0.00071 0.00000 -0.01622 -0.01802 2.86150 R3 2.12516 -0.00103 0.00000 -0.00536 -0.00536 2.11980 R4 2.12939 -0.00051 0.00000 -0.00033 -0.00033 2.12905 R5 2.08523 0.00206 0.00000 -0.00045 -0.00045 2.08478 R6 2.56921 0.03371 0.00000 0.10547 0.10589 2.67510 R7 4.03176 0.01176 0.00000 0.12273 0.12339 4.15515 R8 2.81603 -0.00190 0.00000 -0.00089 -0.00163 2.81440 R9 2.08420 -0.00059 0.00000 -0.00047 -0.00047 2.08374 R10 2.60758 0.00656 0.00000 0.04139 0.04231 2.64990 R11 4.21983 0.00662 0.00000 -0.12295 -0.12332 4.09651 R12 2.12441 -0.00043 0.00000 -0.00313 -0.00313 2.12127 R13 2.12846 -0.00035 0.00000 0.00098 0.00098 2.12943 R14 2.08389 -0.00290 0.00000 -0.00400 -0.00400 2.07989 R15 2.67725 -0.00513 0.00000 -0.06619 -0.06477 2.61248 R16 2.08215 -0.00135 0.00000 -0.00468 -0.00468 2.07747 R17 2.67022 -0.00212 0.00000 -0.00673 -0.00654 2.66367 R18 2.68356 -0.00420 0.00000 -0.02746 -0.02787 2.65569 R19 2.62372 0.01061 0.00000 0.05983 0.06027 2.68399 R20 2.06527 -0.00063 0.00000 0.00019 0.00019 2.06546 R21 2.81167 0.00297 0.00000 0.00993 0.00948 2.82115 R22 2.06817 0.00166 0.00000 -0.00789 -0.00789 2.06028 R23 2.80306 0.00500 0.00000 0.01024 0.01073 2.81379 R24 2.30602 -0.00294 0.00000 -0.00188 -0.00188 2.30414 R25 2.30759 -0.00420 0.00000 -0.00293 -0.00293 2.30466 A1 1.97639 0.00136 0.00000 0.00544 0.00479 1.98118 A2 1.94336 -0.00238 0.00000 -0.01333 -0.01308 1.93028 A3 1.85983 0.00063 0.00000 0.01122 0.01136 1.87119 A4 1.91461 0.00097 0.00000 -0.00193 -0.00237 1.91224 A5 1.90716 -0.00108 0.00000 -0.00146 -0.00073 1.90643 A6 1.85766 0.00042 0.00000 0.00032 0.00027 1.85793 A7 2.02464 -0.00050 0.00000 -0.02267 -0.02378 2.00086 A8 2.11590 -0.00426 0.00000 0.00194 0.00175 2.11764 A9 1.77741 -0.00121 0.00000 -0.00424 -0.00343 1.77398 A10 2.08031 0.00493 0.00000 0.03351 0.03427 2.11459 A11 1.68535 0.00058 0.00000 0.00655 0.00753 1.69288 A12 1.58186 0.00051 0.00000 -0.03271 -0.03428 1.54758 A13 2.04660 -0.00067 0.00000 -0.03874 -0.03956 2.00704 A14 2.09929 0.00068 0.00000 -0.01427 -0.01417 2.08511 A15 1.69381 -0.00334 0.00000 0.00080 0.00067 1.69448 A16 2.08583 -0.00008 0.00000 0.03661 0.03602 2.12186 A17 1.67079 -0.00006 0.00000 0.01359 0.01432 1.68510 A18 1.64798 0.00354 0.00000 0.03428 0.03293 1.68091 A19 1.96876 0.00359 0.00000 0.00375 0.00254 1.97130 A20 1.92566 -0.00111 0.00000 0.00103 0.00070 1.92636 A21 1.90572 -0.00074 0.00000 -0.00340 -0.00238 1.90334 A22 1.92879 -0.00125 0.00000 0.00153 0.00194 1.93073 A23 1.88204 -0.00177 0.00000 -0.01468 -0.01434 1.86770 A24 1.84827 0.00111 0.00000 0.01182 0.01165 1.85991 A25 2.14664 -0.00378 0.00000 -0.06785 -0.06760 2.07904 A26 2.05981 0.00200 0.00000 0.00880 0.00807 2.06788 A27 2.07210 0.00174 0.00000 0.05555 0.05535 2.12745 A28 2.04939 -0.00273 0.00000 -0.00739 -0.00855 2.04084 A29 2.13198 0.00153 0.00000 0.01066 0.01091 2.14289 A30 2.09473 0.00110 0.00000 -0.00672 -0.00629 2.08844 A31 1.88033 0.00122 0.00000 0.00541 0.00391 1.88424 A32 1.81734 0.00177 0.00000 0.03986 0.03725 1.85459 A33 1.49846 -0.00197 0.00000 -0.01249 -0.01111 1.48735 A34 1.86424 -0.00009 0.00000 0.01533 0.01580 1.88004 A35 2.22153 0.00129 0.00000 -0.01175 -0.01274 2.20878 A36 1.85633 -0.00139 0.00000 0.00794 0.00838 1.86470 A37 2.09657 0.00042 0.00000 -0.01741 -0.01780 2.07877 A38 1.90942 -0.00321 0.00000 -0.07534 -0.07708 1.83234 A39 1.60170 0.00149 0.00000 0.01848 0.01962 1.62132 A40 1.67809 0.00046 0.00000 -0.01793 -0.02053 1.65756 A41 2.18159 0.00176 0.00000 0.01968 0.01764 2.19923 A42 1.89861 -0.00461 0.00000 -0.03998 -0.04126 1.85735 A43 2.07539 0.00375 0.00000 0.06286 0.06276 2.13815 A44 1.87805 0.00285 0.00000 0.03152 0.03127 1.90933 A45 2.04864 -0.00339 0.00000 -0.02882 -0.02875 2.01989 A46 2.35644 0.00055 0.00000 -0.00254 -0.00248 2.35396 A47 1.89969 0.00236 0.00000 0.00660 0.00496 1.90465 A48 2.02515 -0.00223 0.00000 -0.00241 -0.00166 2.02349 A49 2.35661 -0.00010 0.00000 -0.00320 -0.00245 2.35415 D1 -2.97767 0.00005 0.00000 -0.03084 -0.03024 -3.00790 D2 0.53903 -0.00154 0.00000 -0.07471 -0.07410 0.46493 D3 -1.17255 -0.00010 0.00000 -0.03310 -0.03114 -1.20370 D4 -0.81045 0.00052 0.00000 -0.03971 -0.03995 -0.85041 D5 2.70625 -0.00107 0.00000 -0.08359 -0.08382 2.62243 D6 0.99466 0.00036 0.00000 -0.04197 -0.04086 0.95380 D7 1.20832 0.00015 0.00000 -0.03976 -0.03996 1.16836 D8 -1.55816 -0.00144 0.00000 -0.08364 -0.08382 -1.64199 D9 3.01343 0.00000 0.00000 -0.04202 -0.04087 2.97257 D10 0.05565 -0.00106 0.00000 0.08843 0.08848 0.14414 D11 2.22220 -0.00091 0.00000 0.09396 0.09343 2.31563 D12 -2.03651 -0.00063 0.00000 0.10685 0.10652 -1.92998 D13 -2.12715 0.00031 0.00000 0.10345 0.10398 -2.02318 D14 0.03940 0.00046 0.00000 0.10898 0.10892 0.14832 D15 2.06387 0.00074 0.00000 0.12187 0.12202 2.18589 D16 2.12567 -0.00013 0.00000 0.10499 0.10540 2.23108 D17 -1.99097 0.00002 0.00000 0.11053 0.11035 -1.88062 D18 0.03351 0.00030 0.00000 0.12342 0.12345 0.15696 D19 -0.60954 0.00156 0.00000 0.01962 0.01977 -0.58977 D20 2.65984 0.00242 0.00000 0.05120 0.05176 2.71159 D21 2.91882 0.00114 0.00000 -0.01363 -0.01430 2.90452 D22 -0.09499 0.00199 0.00000 0.01795 0.01769 -0.07730 D23 1.21047 -0.00026 0.00000 -0.00562 -0.00541 1.20507 D24 -1.80334 0.00060 0.00000 0.02596 0.02658 -1.77676 D25 0.86614 -0.00189 0.00000 -0.09087 -0.08813 0.77801 D26 3.10469 -0.00025 0.00000 -0.08425 -0.08346 3.02123 D27 -1.09583 0.00380 0.00000 -0.01986 -0.01951 -1.11534 D28 2.93192 -0.00254 0.00000 -0.11375 -0.11170 2.82022 D29 -1.11271 -0.00090 0.00000 -0.10713 -0.10702 -1.21974 D30 0.96995 0.00315 0.00000 -0.04274 -0.04308 0.92688 D31 -1.26577 0.00256 0.00000 -0.08393 -0.08124 -1.34701 D32 0.97279 0.00420 0.00000 -0.07731 -0.07657 0.89622 D33 3.05545 0.00824 0.00000 -0.01292 -0.01262 3.04283 D34 2.88109 -0.00033 0.00000 -0.02302 -0.02450 2.85659 D35 0.71627 -0.00057 0.00000 -0.02829 -0.02878 0.68749 D36 -1.29634 -0.00022 0.00000 -0.03491 -0.03556 -1.33190 D37 -0.60118 -0.00057 0.00000 -0.06832 -0.06841 -0.66959 D38 -2.76600 -0.00081 0.00000 -0.07360 -0.07269 -2.83869 D39 1.50457 -0.00046 0.00000 -0.08021 -0.07947 1.42511 D40 1.13250 0.00171 0.00000 -0.03057 -0.03254 1.09996 D41 -1.03233 0.00147 0.00000 -0.03585 -0.03682 -1.06915 D42 -3.04494 0.00181 0.00000 -0.04246 -0.04360 -3.08854 D43 -2.66427 -0.00177 0.00000 -0.02602 -0.02520 -2.68947 D44 0.58203 -0.00140 0.00000 0.00986 0.00963 0.59166 D45 0.12904 -0.00213 0.00000 -0.08719 -0.08747 0.04157 D46 -2.90785 -0.00176 0.00000 -0.05132 -0.05264 -2.96048 D47 1.85933 -0.00014 0.00000 -0.04513 -0.04291 1.81642 D48 -1.17756 0.00024 0.00000 -0.00926 -0.00808 -1.18564 D49 -1.28439 0.00061 0.00000 -0.08838 -0.09022 -1.37461 D50 2.77438 -0.00039 0.00000 -0.07698 -0.07782 2.69657 D51 0.67562 -0.00022 0.00000 -0.05630 -0.05701 0.61861 D52 2.93160 0.00191 0.00000 -0.05151 -0.05260 2.87900 D53 0.70719 0.00091 0.00000 -0.04011 -0.04020 0.66699 D54 -1.39157 0.00108 0.00000 -0.01943 -0.01939 -1.41096 D55 0.83226 0.00143 0.00000 -0.09625 -0.09799 0.73427 D56 -1.39215 0.00043 0.00000 -0.08485 -0.08558 -1.47773 D57 2.79227 0.00060 0.00000 -0.06417 -0.06478 2.72750 D58 0.03588 0.00036 0.00000 0.01042 0.01010 0.04598 D59 3.05254 -0.00044 0.00000 -0.01911 -0.01951 3.03303 D60 -3.00559 0.00106 0.00000 0.05220 0.05358 -2.95201 D61 0.01108 0.00026 0.00000 0.02266 0.02397 0.03504 D62 0.14111 -0.00221 0.00000 -0.08077 -0.08165 0.05946 D63 -3.00998 -0.00145 0.00000 -0.06684 -0.06809 -3.07807 D64 -0.09276 0.00159 0.00000 0.08583 0.08569 -0.00707 D65 2.99507 0.00211 0.00000 0.10082 0.10085 3.09592 D66 0.23502 0.00133 0.00000 0.10824 0.10716 0.34219 D67 -1.62640 0.00099 0.00000 0.13493 0.13565 -1.49076 D68 2.04787 -0.00161 0.00000 0.03688 0.03837 2.08624 D69 1.90391 0.00060 0.00000 0.11965 0.11744 2.02136 D70 0.04249 0.00025 0.00000 0.14634 0.14593 0.18842 D71 -2.56642 -0.00234 0.00000 0.04829 0.04865 -2.51777 D72 -1.73070 0.00123 0.00000 0.07116 0.06919 -1.66151 D73 2.69106 0.00089 0.00000 0.09785 0.09768 2.78874 D74 0.08215 -0.00171 0.00000 -0.00021 0.00040 0.08255 D75 -1.92877 -0.00149 0.00000 -0.10869 -0.10746 -2.03623 D76 1.28119 -0.00207 0.00000 -0.12790 -0.12682 1.15437 D77 0.00432 -0.00013 0.00000 -0.05366 -0.05407 -0.04975 D78 -3.06892 -0.00071 0.00000 -0.07287 -0.07342 3.14085 D79 2.69546 0.00080 0.00000 -0.09676 -0.09710 2.59836 D80 -0.37777 0.00021 0.00000 -0.11597 -0.11645 -0.49422 D81 1.82929 -0.00186 0.00000 -0.04794 -0.04817 1.78112 D82 -1.30037 -0.00279 0.00000 -0.06529 -0.06526 -1.36563 D83 -0.14163 0.00264 0.00000 0.05189 0.05123 -0.09040 D84 3.01190 0.00172 0.00000 0.03454 0.03413 3.04603 D85 -2.78797 0.00072 0.00000 -0.02664 -0.02750 -2.81547 D86 0.36556 -0.00021 0.00000 -0.04399 -0.04460 0.32096 Item Value Threshold Converged? Maximum Force 0.033711 0.000450 NO RMS Force 0.003608 0.000300 NO Maximum Displacement 0.299199 0.001800 NO RMS Displacement 0.065819 0.001200 NO Predicted change in Energy=-8.275669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411803 1.362824 1.140409 2 6 0 -0.022572 0.865066 1.011681 3 6 0 -0.198038 3.551774 1.071394 4 6 0 -1.503533 2.867404 1.284439 5 1 0 -2.032554 1.030545 0.267152 6 1 0 -1.857566 0.874837 2.052821 7 1 0 -2.283834 3.279530 0.590642 8 1 0 -1.839730 3.116982 2.330608 9 1 0 -0.265373 4.636934 0.887635 10 1 0 0.061007 -0.208849 0.773337 11 6 0 0.977802 2.960649 1.555457 12 1 0 1.840502 3.601237 1.793738 13 6 0 1.069542 1.581233 1.557871 14 1 0 2.017924 1.099598 1.835664 15 8 0 -1.564812 1.638558 -2.057170 16 6 0 0.075855 2.967100 -0.998003 17 6 0 0.538656 1.624526 -0.974021 18 1 0 0.691806 3.866701 -1.075212 19 1 0 1.575456 1.305845 -0.863838 20 6 0 -0.472464 0.817586 -1.711299 21 8 0 -0.551306 -0.346021 -2.066963 22 6 0 -1.268503 2.949612 -1.646934 23 8 0 -2.102423 3.795938 -1.922002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481316 0.000000 3 C 2.503895 2.693094 0.000000 4 C 1.514239 2.505394 1.489318 0.000000 5 H 1.121749 2.149822 3.220070 2.165361 0.000000 6 H 1.126646 2.109804 3.298973 2.164734 1.800966 7 H 2.176337 3.334699 2.157726 1.122529 2.285984 8 H 2.162583 3.180056 2.114194 1.126848 2.940791 9 H 3.478216 3.781710 1.102666 2.195843 4.063738 10 H 2.184964 1.103216 3.781299 3.488888 2.485019 11 C 2.904397 2.384934 1.402265 2.497833 3.800958 12 H 4.001852 3.401366 2.163301 3.461281 4.892800 13 C 2.525678 1.415603 2.393000 2.889587 3.404734 14 H 3.509372 2.213047 3.392309 3.978649 4.344119 15 O 3.213091 3.520602 3.913614 3.560922 2.447639 16 C 3.059352 2.909822 2.167778 2.777399 3.129897 17 C 2.888528 2.198811 2.905292 3.288757 2.916238 18 H 3.950132 3.724952 2.344977 3.374324 4.155462 19 H 3.597773 2.503108 3.454649 4.066170 3.791130 20 C 3.051538 2.760304 3.910815 3.773501 2.528538 21 O 3.734681 3.350275 5.016661 4.739698 3.088223 22 C 3.210562 3.600820 2.982917 2.941928 2.816082 23 O 3.971820 4.639212 3.556222 3.391476 3.527701 6 7 8 9 10 6 H 0.000000 7 H 2.846440 0.000000 8 H 2.259358 1.803089 0.000000 9 H 4.248071 2.450496 2.621264 0.000000 10 H 2.548014 4.207190 4.135099 4.858106 0.000000 11 C 3.554898 3.416258 2.926395 2.191210 3.390861 12 H 4.601749 4.308257 3.750578 2.515631 4.327190 13 C 3.051546 3.881349 3.379276 3.401253 2.199325 14 H 3.888071 4.980693 4.381358 4.315663 2.582653 15 O 4.190585 3.196982 4.638309 4.398940 3.750730 16 C 4.174112 2.861736 3.843381 2.541733 3.636553 17 C 3.932644 3.626797 4.336440 3.631367 2.577338 18 H 5.023459 3.460386 4.309334 2.315647 4.519419 19 H 4.525297 4.572206 5.014798 4.189566 2.695959 20 C 4.011282 3.826378 4.847025 4.624367 2.740726 21 O 4.491039 4.817587 5.743784 5.800107 2.908788 22 C 4.282507 2.479211 4.021834 3.205832 4.195376 23 O 4.938826 2.571569 4.314473 3.460648 5.289953 11 12 13 14 15 11 C 0.000000 12 H 1.100628 0.000000 13 C 1.382465 2.174955 0.000000 14 H 2.150321 2.508273 1.099350 0.000000 15 O 4.611278 5.502524 4.473436 5.317954 0.000000 16 C 2.708081 3.363023 3.072545 3.910098 2.361916 17 C 2.894189 3.641796 2.587313 3.218402 2.366007 18 H 2.796988 3.101749 3.507017 4.229497 3.319817 19 H 2.991413 3.521617 2.489269 2.743288 3.375800 20 C 4.167456 5.038235 3.694376 4.343099 1.409556 21 O 5.137525 6.017192 4.413715 4.890936 2.228418 22 C 3.911689 4.682814 4.196389 5.133384 1.405331 23 O 4.719980 5.421373 5.203441 6.194155 2.227461 16 17 18 19 20 16 C 0.000000 17 C 1.420305 0.000000 18 H 1.092995 2.249676 0.000000 19 H 2.242002 1.090253 2.717260 0.000000 20 C 2.330206 1.488992 3.325242 2.269485 0.000000 21 O 3.537341 2.503118 4.502879 2.949455 1.219300 22 C 1.492888 2.339762 2.238466 3.376879 2.276699 23 O 2.507118 3.548098 2.920578 4.565860 3.401727 21 22 23 21 O 0.000000 22 C 3.398822 0.000000 23 O 4.425246 1.219571 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 0.824178 -0.320731 1.577327 2 6 0 1.106507 -1.340090 0.540266 3 6 0 1.654704 1.175153 -0.250800 4 6 0 1.234051 1.080281 1.174724 5 1 0 -0.263025 -0.329295 1.853435 6 1 0 1.390946 -0.621489 2.503421 7 1 0 0.406675 1.807129 1.392006 8 1 0 2.115048 1.399926 1.800389 9 1 0 1.688463 2.198732 -0.659480 10 1 0 0.697315 -2.341584 0.756273 11 6 0 2.397418 0.131743 -0.821779 12 1 0 3.058997 0.349231 -1.674066 13 6 0 2.146618 -1.161772 -0.403293 14 1 0 2.642282 -2.002818 -0.908790 15 8 0 -2.080204 0.133675 0.280394 16 6 0 -0.248351 0.621065 -1.128654 17 6 0 -0.337663 -0.792619 -1.024795 18 1 0 0.090951 1.189760 -1.998193 19 1 0 0.071458 -1.514373 -1.732145 20 6 0 -1.540982 -1.078518 -0.195710 21 8 0 -2.134174 -2.089637 0.139632 22 6 0 -1.328145 1.187088 -0.267041 23 8 0 -1.704261 2.312861 0.013184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303373 0.8675970 0.6677270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0241818779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 0.029833 0.004960 0.024245 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.456550015678E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 -0.001391702 -0.000864407 0.002861594 2 6 0.023557171 0.002517455 0.001267170 3 6 -0.000808341 -0.001706437 -0.002483360 4 6 0.000726506 0.004483364 0.003754805 5 1 -0.000344553 -0.001798182 -0.001908161 6 1 -0.000545113 -0.000227951 0.000041234 7 1 -0.000105762 0.000435689 -0.000527329 8 1 -0.000755187 0.000470535 -0.000046762 9 1 0.002369316 -0.000346926 0.001884460 10 1 0.002855770 0.000273139 0.001900637 11 6 -0.007816068 0.020864447 -0.000941214 12 1 0.000781417 -0.001978217 0.000200864 13 6 -0.016709645 -0.017999391 -0.005698590 14 1 -0.002135102 -0.003431685 -0.001913794 15 8 0.000216814 -0.001861255 -0.000616934 16 6 0.005653046 -0.007085008 0.003158117 17 6 -0.013408507 0.009635773 -0.002158198 18 1 0.001371855 -0.000859491 -0.000664870 19 1 -0.000348128 -0.001095244 -0.002161721 20 6 0.002205211 0.000825463 0.003206611 21 8 0.000275962 -0.003468156 0.000054681 22 6 0.006380553 0.000975538 -0.000270153 23 8 -0.002025514 0.002240947 0.001060912 ------------------------------------------------------------------- Cartesian Forces: Max 0.023557171 RMS 0.005732919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021452739 RMS 0.002656096 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10000 -0.00325 0.00352 0.00582 0.00869 Eigenvalues --- 0.01083 0.01332 0.01352 0.01888 0.02098 Eigenvalues --- 0.02404 0.02512 0.02622 0.02870 0.03117 Eigenvalues --- 0.03444 0.03551 0.03749 0.03893 0.03963 Eigenvalues --- 0.04031 0.04140 0.04317 0.04382 0.04751 Eigenvalues --- 0.05172 0.06116 0.06384 0.06760 0.07207 Eigenvalues --- 0.07387 0.07909 0.09392 0.10446 0.11520 Eigenvalues --- 0.11846 0.14863 0.15803 0.17602 0.25532 Eigenvalues --- 0.25941 0.26889 0.28520 0.29673 0.31031 Eigenvalues --- 0.31453 0.31688 0.31869 0.32291 0.32338 Eigenvalues --- 0.32750 0.33258 0.33421 0.33994 0.36378 Eigenvalues --- 0.37644 0.38225 0.43910 0.45806 0.47252 Eigenvalues --- 0.53008 1.10489 1.11321 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.62557 0.53621 0.14713 0.13622 -0.13007 D85 A9 D67 A15 A39 1 -0.12445 -0.11507 0.10874 -0.10868 -0.10845 RFO step: Lambda0=2.184862141D-04 Lambda=-6.59072030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.05702112 RMS(Int)= 0.00260054 Iteration 2 RMS(Cart)= 0.00273740 RMS(Int)= 0.00068030 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00068027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79928 0.00438 0.00000 0.02899 0.02875 2.82803 R2 2.86150 0.00596 0.00000 0.01519 0.01408 2.87557 R3 2.11980 0.00221 0.00000 0.00185 0.00185 2.12165 R4 2.12905 0.00035 0.00000 -0.00221 -0.00221 2.12684 R5 2.08478 -0.00046 0.00000 -0.00094 -0.00094 2.08384 R6 2.67510 -0.02145 0.00000 -0.07342 -0.07279 2.60231 R7 4.15515 -0.00132 0.00000 0.06246 0.06257 4.21772 R8 2.81440 -0.00034 0.00000 0.01023 0.00952 2.82392 R9 2.08374 -0.00080 0.00000 -0.00183 -0.00183 2.08191 R10 2.64990 -0.00780 0.00000 -0.02157 -0.02137 2.62853 R11 4.09651 0.00067 0.00000 -0.15016 -0.15012 3.94639 R12 2.12127 0.00056 0.00000 -0.00057 -0.00057 2.12070 R13 2.12943 0.00029 0.00000 -0.00105 -0.00105 2.12839 R14 2.07989 -0.00050 0.00000 -0.00676 -0.00676 2.07313 R15 2.61248 0.01411 0.00000 0.05071 0.05159 2.66407 R16 2.07747 -0.00082 0.00000 -0.00097 -0.00097 2.07650 R17 2.66367 -0.00012 0.00000 0.00440 0.00482 2.66849 R18 2.65569 0.00290 0.00000 0.01040 0.01052 2.66621 R19 2.68399 -0.00738 0.00000 -0.02720 -0.02730 2.65669 R20 2.06546 0.00011 0.00000 0.00514 0.00514 2.07060 R21 2.82115 -0.00345 0.00000 0.00081 0.00052 2.82166 R22 2.06028 -0.00023 0.00000 -0.00062 -0.00062 2.05966 R23 2.81379 -0.00291 0.00000 -0.01344 -0.01330 2.80048 R24 2.30414 0.00328 0.00000 0.00326 0.00326 2.30740 R25 2.30466 0.00270 0.00000 0.00178 0.00178 2.30644 A1 1.98118 0.00063 0.00000 0.01174 0.01030 1.99148 A2 1.93028 -0.00139 0.00000 -0.00916 -0.00833 1.92195 A3 1.87119 0.00025 0.00000 0.01082 0.01072 1.88190 A4 1.91224 0.00058 0.00000 -0.00561 -0.00515 1.90709 A5 1.90643 -0.00007 0.00000 0.00523 0.00542 1.91185 A6 1.85793 -0.00004 0.00000 -0.01414 -0.01430 1.84363 A7 2.00086 0.00163 0.00000 0.00589 0.00649 2.00735 A8 2.11764 -0.00120 0.00000 -0.03227 -0.03273 2.08491 A9 1.77398 -0.00198 0.00000 -0.06218 -0.06155 1.71244 A10 2.11459 -0.00065 0.00000 0.02551 0.02515 2.13974 A11 1.69288 0.00087 0.00000 0.03782 0.03758 1.73046 A12 1.54758 0.00159 0.00000 0.02695 0.02533 1.57291 A13 2.00704 0.00126 0.00000 0.03558 0.03418 2.04122 A14 2.08511 -0.00046 0.00000 -0.04255 -0.04280 2.04231 A15 1.69448 0.00045 0.00000 0.01571 0.01611 1.71060 A16 2.12186 -0.00094 0.00000 -0.01767 -0.01806 2.10379 A17 1.68510 0.00160 0.00000 0.01819 0.01808 1.70318 A18 1.68091 -0.00159 0.00000 0.02853 0.02823 1.70914 A19 1.97130 -0.00159 0.00000 -0.00239 -0.00407 1.96723 A20 1.92636 0.00059 0.00000 -0.00094 -0.00011 1.92626 A21 1.90334 0.00068 0.00000 -0.00145 -0.00132 1.90203 A22 1.93073 0.00002 0.00000 0.00174 0.00190 1.93262 A23 1.86770 0.00080 0.00000 -0.00424 -0.00340 1.86430 A24 1.85991 -0.00043 0.00000 0.00776 0.00750 1.86742 A25 2.07904 0.00297 0.00000 0.06577 0.06549 2.14453 A26 2.06788 -0.00164 0.00000 -0.00491 -0.00571 2.06217 A27 2.12745 -0.00150 0.00000 -0.06557 -0.06518 2.06226 A28 2.04084 0.00352 0.00000 0.03250 0.03220 2.07304 A29 2.14289 -0.00624 0.00000 -0.10789 -0.10749 2.03540 A30 2.08844 0.00259 0.00000 0.07152 0.07116 2.15959 A31 1.88424 -0.00121 0.00000 -0.00083 -0.00228 1.88196 A32 1.85459 0.00218 0.00000 0.05775 0.05778 1.91237 A33 1.48735 0.00081 0.00000 0.02387 0.02298 1.51033 A34 1.88004 -0.00255 0.00000 -0.03467 -0.03403 1.84601 A35 2.20878 -0.00084 0.00000 0.00326 0.00134 2.21012 A36 1.86470 0.00003 0.00000 -0.01115 -0.01147 1.85324 A37 2.07877 0.00041 0.00000 -0.01983 -0.01929 2.05948 A38 1.83234 0.00175 0.00000 -0.02145 -0.02164 1.81070 A39 1.62132 -0.00056 0.00000 -0.03690 -0.03722 1.58410 A40 1.65756 -0.00175 0.00000 0.02193 0.02250 1.68006 A41 2.19923 -0.00174 0.00000 0.00112 0.00013 2.19936 A42 1.85735 0.00355 0.00000 0.02486 0.02440 1.88175 A43 2.13815 -0.00162 0.00000 -0.00764 -0.00730 2.13085 A44 1.90933 -0.00197 0.00000 -0.01227 -0.01327 1.89606 A45 2.01989 0.00203 0.00000 0.00953 0.00998 2.02986 A46 2.35396 -0.00007 0.00000 0.00268 0.00315 2.35711 A47 1.90465 -0.00035 0.00000 -0.00008 -0.00215 1.90250 A48 2.02349 0.00112 0.00000 0.00193 0.00233 2.02582 A49 2.35415 -0.00074 0.00000 0.00027 0.00068 2.35483 D1 -3.00790 -0.00009 0.00000 -0.05596 -0.05634 -3.06425 D2 0.46493 0.00072 0.00000 -0.05864 -0.05827 0.40666 D3 -1.20370 0.00039 0.00000 -0.04310 -0.04352 -1.24722 D4 -0.85041 0.00007 0.00000 -0.06174 -0.06199 -0.91240 D5 2.62243 0.00088 0.00000 -0.06442 -0.06393 2.55851 D6 0.95380 0.00055 0.00000 -0.04888 -0.04918 0.90463 D7 1.16836 -0.00057 0.00000 -0.07725 -0.07736 1.09100 D8 -1.64199 0.00025 0.00000 -0.07993 -0.07929 -1.72128 D9 2.97257 -0.00008 0.00000 -0.06439 -0.06454 2.90803 D10 0.14414 -0.00012 0.00000 0.09704 0.09781 0.24194 D11 2.31563 -0.00081 0.00000 0.09683 0.09721 2.41284 D12 -1.92998 -0.00059 0.00000 0.10483 0.10546 -1.82452 D13 -2.02318 0.00080 0.00000 0.10483 0.10525 -1.91793 D14 0.14832 0.00011 0.00000 0.10462 0.10465 0.25297 D15 2.18589 0.00033 0.00000 0.11262 0.11291 2.29880 D16 2.23108 0.00055 0.00000 0.12202 0.12225 2.35332 D17 -1.88062 -0.00014 0.00000 0.12181 0.12165 -1.75897 D18 0.15696 0.00009 0.00000 0.12982 0.12991 0.28686 D19 -0.58977 -0.00035 0.00000 -0.00148 -0.00190 -0.59168 D20 2.71159 0.00024 0.00000 0.01899 0.01747 2.72906 D21 2.90452 0.00010 0.00000 0.00033 0.00068 2.90521 D22 -0.07730 0.00069 0.00000 0.02080 0.02005 -0.05724 D23 1.20507 -0.00184 0.00000 -0.06165 -0.06189 1.14318 D24 -1.77676 -0.00125 0.00000 -0.04118 -0.04252 -1.81927 D25 0.77801 0.00170 0.00000 0.02104 0.02076 0.79876 D26 3.02123 0.00011 0.00000 0.00217 0.00266 3.02389 D27 -1.11534 -0.00180 0.00000 -0.00803 -0.00755 -1.12289 D28 2.82022 0.00318 0.00000 0.02324 0.02234 2.84256 D29 -1.21974 0.00159 0.00000 0.00437 0.00424 -1.21550 D30 0.92688 -0.00032 0.00000 -0.00583 -0.00597 0.92090 D31 -1.34701 0.00277 0.00000 0.05423 0.05479 -1.29222 D32 0.89622 0.00118 0.00000 0.03537 0.03669 0.93291 D33 3.04283 -0.00073 0.00000 0.02517 0.02648 3.06931 D34 2.85659 0.00071 0.00000 -0.02125 -0.02058 2.83601 D35 0.68749 0.00109 0.00000 -0.01957 -0.01887 0.66861 D36 -1.33190 0.00114 0.00000 -0.02729 -0.02686 -1.35876 D37 -0.66959 0.00013 0.00000 -0.08983 -0.08903 -0.75862 D38 -2.83869 0.00051 0.00000 -0.08815 -0.08732 -2.92602 D39 1.42511 0.00056 0.00000 -0.09587 -0.09531 1.32980 D40 1.09996 -0.00159 0.00000 -0.05713 -0.05768 1.04227 D41 -1.06915 -0.00120 0.00000 -0.05545 -0.05597 -1.12512 D42 -3.08854 -0.00116 0.00000 -0.06318 -0.06396 3.13069 D43 -2.68947 0.00009 0.00000 -0.00506 -0.00724 -2.69671 D44 0.59166 0.00152 0.00000 0.03746 0.03714 0.62880 D45 0.04157 -0.00002 0.00000 -0.06688 -0.06680 -0.02523 D46 -2.96048 0.00140 0.00000 -0.02435 -0.02242 -2.98290 D47 1.81642 0.00064 0.00000 -0.03076 -0.03170 1.78472 D48 -1.18564 0.00206 0.00000 0.01177 0.01268 -1.17296 D49 -1.37461 0.00087 0.00000 0.01520 0.01556 -1.35906 D50 2.69657 0.00126 0.00000 -0.00196 -0.00292 2.69365 D51 0.61861 0.00078 0.00000 0.01414 0.01311 0.63172 D52 2.87900 -0.00081 0.00000 -0.02781 -0.02689 2.85210 D53 0.66699 -0.00043 0.00000 -0.04497 -0.04537 0.62162 D54 -1.41096 -0.00091 0.00000 -0.02887 -0.02934 -1.44031 D55 0.73427 0.00015 0.00000 -0.01934 -0.01876 0.71551 D56 -1.47773 0.00054 0.00000 -0.03650 -0.03724 -1.51498 D57 2.72750 0.00006 0.00000 -0.02040 -0.02121 2.70628 D58 0.04598 0.00012 0.00000 0.01433 0.01445 0.06042 D59 3.03303 -0.00131 0.00000 -0.02262 -0.02376 3.00927 D60 -2.95201 0.00121 0.00000 0.04692 0.04596 -2.90605 D61 0.03504 -0.00021 0.00000 0.00996 0.00775 0.04279 D62 0.05946 -0.00001 0.00000 -0.08140 -0.08104 -0.02158 D63 -3.07807 0.00037 0.00000 -0.06934 -0.06881 3.13630 D64 -0.00707 -0.00065 0.00000 0.10012 0.10021 0.09314 D65 3.09592 0.00007 0.00000 0.14608 0.14632 -3.04095 D66 0.34219 -0.00238 0.00000 -0.01024 -0.01012 0.33207 D67 -1.49076 -0.00226 0.00000 0.05574 0.05603 -1.43472 D68 2.08624 -0.00254 0.00000 0.01431 0.01444 2.10068 D69 2.02136 0.00005 0.00000 0.06691 0.06696 2.08832 D70 0.18842 0.00017 0.00000 0.13288 0.13311 0.32153 D71 -2.51777 -0.00011 0.00000 0.09145 0.09152 -2.42625 D72 -1.66151 -0.00051 0.00000 0.00746 0.00746 -1.65404 D73 2.78874 -0.00039 0.00000 0.07344 0.07361 2.86235 D74 0.08255 -0.00067 0.00000 0.03201 0.03202 0.11457 D75 -2.03623 -0.00037 0.00000 -0.12653 -0.12634 -2.16257 D76 1.15437 -0.00135 0.00000 -0.18493 -0.18486 0.96951 D77 -0.04975 0.00095 0.00000 -0.08181 -0.08155 -0.13130 D78 3.14085 -0.00003 0.00000 -0.14020 -0.14007 3.00078 D79 2.59836 -0.00001 0.00000 -0.12776 -0.12765 2.47071 D80 -0.49422 -0.00099 0.00000 -0.18615 -0.18617 -0.68039 D81 1.78112 0.00230 0.00000 0.01751 0.01800 1.79912 D82 -1.36563 0.00183 0.00000 0.00218 0.00249 -1.36314 D83 -0.09040 0.00038 0.00000 0.02832 0.02833 -0.06207 D84 3.04603 -0.00009 0.00000 0.01300 0.01282 3.05885 D85 -2.81547 0.00022 0.00000 -0.01360 -0.01312 -2.82859 D86 0.32096 -0.00025 0.00000 -0.02892 -0.02863 0.29233 Item Value Threshold Converged? Maximum Force 0.021453 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.413955 0.001800 NO RMS Displacement 0.056895 0.001200 NO Predicted change in Energy=-4.492306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396229 1.377965 1.102727 2 6 0 0.004864 0.856025 1.038528 3 6 0 -0.191463 3.578800 1.004884 4 6 0 -1.489986 2.887719 1.268216 5 1 0 -1.965585 1.069728 0.185479 6 1 0 -1.913226 0.871930 1.964896 7 1 0 -2.300956 3.302831 0.612927 8 1 0 -1.774152 3.122591 2.332464 9 1 0 -0.232858 4.662536 0.811133 10 1 0 0.090925 -0.225657 0.842189 11 6 0 0.952820 3.000451 1.544227 12 1 0 1.857842 3.575425 1.776315 13 6 0 1.028228 1.593479 1.591018 14 1 0 1.931146 1.040161 1.884316 15 8 0 -1.539874 1.640016 -2.090874 16 6 0 0.074519 2.955577 -0.970466 17 6 0 0.536064 1.627746 -0.987242 18 1 0 0.679057 3.859580 -1.104273 19 1 0 1.569140 1.306644 -0.854643 20 6 0 -0.451616 0.813805 -1.734349 21 8 0 -0.511834 -0.348951 -2.102151 22 6 0 -1.290551 2.929324 -1.574969 23 8 0 -2.192232 3.741881 -1.702946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496531 0.000000 3 C 2.510918 2.730051 0.000000 4 C 1.521687 2.532807 1.494355 0.000000 5 H 1.122729 2.157783 3.180311 2.168780 0.000000 6 H 1.125475 2.130136 3.348617 2.174374 1.791143 7 H 2.182555 3.388924 2.163273 1.122228 2.298247 8 H 2.167671 3.158558 2.115537 1.126294 2.976649 9 H 3.496694 3.820700 1.101697 2.222447 4.037581 10 H 2.202524 1.102720 3.818390 3.517653 2.517642 11 C 2.888843 2.398523 1.390958 2.460934 3.753795 12 H 3.983909 3.372387 2.189697 3.455294 4.840235 13 C 2.482512 1.377083 2.402644 2.849677 3.348547 14 H 3.434592 2.111830 3.423969 3.936648 4.251051 15 O 3.207552 3.576872 3.893689 3.583676 2.385003 16 C 2.991670 2.906721 2.088340 2.732028 3.009096 17 C 2.857292 2.231921 2.881749 3.283215 2.818670 18 H 3.916130 3.750663 2.298954 3.358269 4.054734 19 H 3.553842 2.496820 3.423486 4.045315 3.692189 20 C 3.042955 2.810517 3.900805 3.794038 2.458320 21 O 3.746417 3.403353 5.018320 4.774116 3.059295 22 C 3.096440 3.578692 2.878447 2.850475 2.648197 23 O 3.754133 4.546545 3.370759 3.170259 3.279927 6 7 8 9 10 6 H 0.000000 7 H 2.808459 0.000000 8 H 2.284715 1.807434 0.000000 9 H 4.303894 2.482965 2.657342 0.000000 10 H 2.545936 4.268944 4.112200 4.899003 0.000000 11 C 3.594689 3.397914 2.841235 2.169283 3.412256 12 H 4.643857 4.327053 3.702127 2.546452 4.294509 13 C 3.051650 3.868076 3.277386 3.408470 2.179114 14 H 3.848895 4.964555 4.273943 4.353876 2.464699 15 O 4.144710 3.264160 4.671063 4.389256 3.839674 16 C 4.112064 2.875865 3.788776 2.486420 3.661453 17 C 3.909655 3.662668 4.311857 3.610450 2.641982 18 H 5.006574 3.484139 4.286321 2.268284 4.563307 19 H 4.501738 4.595233 4.963155 4.157406 2.722554 20 C 3.977952 3.889090 4.859893 4.619531 2.830791 21 O 4.471613 4.889593 5.771556 5.803452 3.007933 22 C 4.141406 2.438712 3.941986 3.133086 4.207735 23 O 4.665569 2.359630 4.104003 3.317732 5.237544 11 12 13 14 15 11 C 0.000000 12 H 1.097053 0.000000 13 C 1.409768 2.156549 0.000000 14 H 2.217097 2.538622 1.098839 0.000000 15 O 4.612837 5.499585 4.489280 5.311303 0.000000 16 C 2.664040 3.333056 3.053862 3.907131 2.364800 17 C 2.909697 3.630124 2.625038 3.246130 2.351100 18 H 2.797785 3.125391 3.538605 4.295173 3.289909 19 H 3.000568 3.486066 2.521134 2.775600 3.362346 20 C 4.183649 5.028410 3.722351 4.338609 1.412105 21 O 5.163311 6.004881 4.447957 4.877470 2.238969 22 C 3.842806 4.643375 4.145442 5.090671 1.410898 23 O 4.580961 5.341916 5.083029 6.096719 2.234702 16 17 18 19 20 16 C 0.000000 17 C 1.405860 0.000000 18 H 1.095715 2.239470 0.000000 19 H 2.228517 1.089924 2.715151 0.000000 20 C 2.333993 1.481951 3.309405 2.258368 0.000000 21 O 3.541811 2.499688 4.486169 2.937299 1.221026 22 C 1.493161 2.318631 2.228517 3.365976 2.281367 23 O 2.508577 3.524968 2.935399 4.560473 3.406517 21 22 23 21 O 0.000000 22 C 3.410484 0.000000 23 O 4.440495 1.220514 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 0.757976 -0.291554 1.556685 2 6 0 1.045175 -1.400302 0.593461 3 6 0 1.662489 1.092413 -0.333076 4 6 0 1.271461 1.069131 1.109025 5 1 0 -0.345760 -0.225318 1.751365 6 1 0 1.224316 -0.563642 2.544201 7 1 0 0.510720 1.864776 1.327235 8 1 0 2.194706 1.325150 1.701151 9 1 0 1.758262 2.081580 -0.808589 10 1 0 0.613675 -2.377896 0.865694 11 6 0 2.390541 0.006487 -0.807911 12 1 0 3.062237 0.072297 -1.672792 13 6 0 2.089094 -1.271754 -0.295395 14 1 0 2.518867 -2.203654 -0.688211 15 8 0 -2.101421 0.256964 0.210814 16 6 0 -0.190315 0.574296 -1.145377 17 6 0 -0.395390 -0.809491 -1.005659 18 1 0 0.134573 1.098917 -2.050812 19 1 0 -0.004686 -1.584982 -1.664369 20 6 0 -1.622553 -1.006799 -0.198615 21 8 0 -2.280251 -1.974069 0.151708 22 6 0 -1.211900 1.235816 -0.280342 23 8 0 -1.424126 2.382521 0.079772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397833 0.8844133 0.6742917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5302054212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 0.012661 0.003038 0.029825 Ang= 3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.440853604262E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9991 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 -0.000016807 -0.002807709 -0.000854551 2 6 -0.022085321 -0.000642151 -0.005597809 3 6 -0.006430436 -0.001655765 0.003745757 4 6 0.001082182 0.000279767 0.003190829 5 1 -0.000517213 -0.001280613 -0.001044858 6 1 0.000979434 0.000761611 0.000881649 7 1 -0.000511383 -0.000082067 0.000924345 8 1 -0.001159788 0.000241519 -0.000333042 9 1 -0.001193627 0.000342898 0.001301429 10 1 0.001946676 0.001004174 0.000282421 11 6 0.010499038 -0.016872117 0.002603479 12 1 -0.000610016 0.003394583 0.000486043 13 6 0.008986428 0.010150875 0.001444308 14 1 0.005199589 0.006789549 0.002220975 15 8 -0.000977300 0.000057950 0.001890240 16 6 0.001641284 0.005346746 -0.003921590 17 6 0.001317890 -0.003452030 0.002591992 18 1 0.002486730 -0.001102893 -0.000523792 19 1 0.000704527 -0.001199015 -0.002369727 20 6 -0.000169874 -0.000283511 -0.000660388 21 8 -0.000600867 0.001704462 0.000981744 22 6 -0.001296185 -0.001022903 -0.004832111 23 8 0.000725039 0.000326639 -0.002407344 ------------------------------------------------------------------- Cartesian Forces: Max 0.022085321 RMS 0.004529399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017058451 RMS 0.002495428 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 --- -0.10058 -0.00465 0.00242 0.00543 0.00872 Eigenvalues --- 0.01126 0.01331 0.01364 0.01934 0.02095 Eigenvalues --- 0.02421 0.02627 0.02675 0.03023 0.03180 Eigenvalues --- 0.03442 0.03581 0.03760 0.03892 0.03963 Eigenvalues --- 0.04143 0.04328 0.04390 0.04720 0.04966 Eigenvalues --- 0.05238 0.06264 0.06491 0.06970 0.07212 Eigenvalues --- 0.07472 0.08048 0.09412 0.10504 0.11561 Eigenvalues --- 0.11938 0.14881 0.15878 0.17648 0.25606 Eigenvalues --- 0.25950 0.27799 0.29019 0.29666 0.31083 Eigenvalues --- 0.31619 0.31708 0.31886 0.32294 0.32412 Eigenvalues --- 0.32789 0.33264 0.33449 0.33991 0.36313 Eigenvalues --- 0.37583 0.38501 0.44157 0.45814 0.47447 Eigenvalues --- 0.53254 1.10490 1.11332 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 -0.62991 -0.52969 -0.14982 -0.13351 0.13205 D85 A9 A15 D67 R6 1 0.12164 0.11070 0.11041 -0.10784 0.10633 RFO step: Lambda0=2.477748731D-05 Lambda=-7.81848700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.06188484 RMS(Int)= 0.00247699 Iteration 2 RMS(Cart)= 0.00264887 RMS(Int)= 0.00078579 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00078578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82803 -0.00253 0.00000 -0.02495 -0.02581 2.80223 R2 2.87557 0.00030 0.00000 0.00508 0.00404 2.87962 R3 2.12165 0.00147 0.00000 0.00400 0.00400 2.12565 R4 2.12684 -0.00012 0.00000 -0.00163 -0.00163 2.12521 R5 2.08384 -0.00088 0.00000 -0.00628 -0.00628 2.07756 R6 2.60231 0.01706 0.00000 0.04956 0.05006 2.65237 R7 4.21772 0.00058 0.00000 0.06992 0.07056 4.28828 R8 2.82392 0.00176 0.00000 -0.00688 -0.00661 2.81731 R9 2.08191 0.00015 0.00000 0.00129 0.00129 2.08319 R10 2.62853 0.00628 0.00000 0.01996 0.02010 2.64863 R11 3.94639 0.00798 0.00000 0.04854 0.04804 3.99443 R12 2.12070 -0.00020 0.00000 -0.00003 -0.00003 2.12068 R13 2.12839 0.00003 0.00000 0.00194 0.00194 2.13033 R14 2.07313 0.00138 0.00000 0.00261 0.00261 2.07574 R15 2.66407 -0.01330 0.00000 -0.04008 -0.03950 2.62458 R16 2.07650 0.00145 0.00000 0.00352 0.00352 2.08003 R17 2.66849 -0.00020 0.00000 0.00472 0.00475 2.67324 R18 2.66621 -0.00142 0.00000 -0.00201 -0.00201 2.66420 R19 2.65669 0.00260 0.00000 -0.00743 -0.00719 2.64951 R20 2.07060 0.00053 0.00000 0.00522 0.00522 2.07582 R21 2.82166 0.00331 0.00000 0.01189 0.01186 2.83352 R22 2.05966 0.00073 0.00000 0.00354 0.00354 2.06320 R23 2.80048 0.00028 0.00000 -0.00837 -0.00835 2.79213 R24 2.30740 -0.00189 0.00000 -0.00068 -0.00068 2.30672 R25 2.30644 -0.00007 0.00000 0.00060 0.00060 2.30704 A1 1.99148 -0.00139 0.00000 -0.02388 -0.02507 1.96640 A2 1.92195 -0.00014 0.00000 -0.00887 -0.00882 1.91312 A3 1.88190 0.00039 0.00000 0.03276 0.03342 1.91532 A4 1.90709 0.00141 0.00000 0.00548 0.00493 1.91203 A5 1.91185 -0.00028 0.00000 0.00690 0.00802 1.91987 A6 1.84363 0.00009 0.00000 -0.01117 -0.01129 1.83234 A7 2.00735 -0.00028 0.00000 0.03353 0.03335 2.04070 A8 2.08491 0.00157 0.00000 0.04096 0.04058 2.12549 A9 1.71244 0.00396 0.00000 -0.00559 -0.00530 1.70713 A10 2.13974 -0.00128 0.00000 -0.05936 -0.05993 2.07981 A11 1.73046 -0.00143 0.00000 0.00238 0.00143 1.73189 A12 1.57291 -0.00233 0.00000 -0.04153 -0.04149 1.53142 A13 2.04122 -0.00065 0.00000 -0.00066 -0.00192 2.03929 A14 2.04231 0.00126 0.00000 0.01491 0.01508 2.05739 A15 1.71060 0.00264 0.00000 0.05973 0.06041 1.77101 A16 2.10379 -0.00111 0.00000 -0.02786 -0.02734 2.07645 A17 1.70318 -0.00022 0.00000 0.00912 0.00911 1.71229 A18 1.70914 -0.00123 0.00000 -0.03731 -0.03891 1.67023 A19 1.96723 -0.00037 0.00000 0.00227 0.00139 1.96862 A20 1.92626 -0.00023 0.00000 0.00662 0.00642 1.93268 A21 1.90203 0.00030 0.00000 -0.00919 -0.00858 1.89345 A22 1.93262 0.00072 0.00000 0.00297 0.00344 1.93606 A23 1.86430 0.00022 0.00000 -0.01505 -0.01508 1.84922 A24 1.86742 -0.00065 0.00000 0.01194 0.01186 1.87928 A25 2.14453 -0.00354 0.00000 -0.07346 -0.07259 2.07194 A26 2.06217 0.00098 0.00000 -0.01097 -0.01192 2.05025 A27 2.06226 0.00274 0.00000 0.08158 0.08159 2.14386 A28 2.07304 -0.00201 0.00000 -0.00345 -0.00399 2.06905 A29 2.03540 0.00990 0.00000 0.10811 0.10778 2.14317 A30 2.15959 -0.00772 0.00000 -0.10812 -0.10733 2.05226 A31 1.88196 0.00026 0.00000 0.00089 0.00030 1.88225 A32 1.91237 -0.00315 0.00000 -0.02665 -0.02741 1.88496 A33 1.51033 0.00195 0.00000 0.10054 0.10123 1.61156 A34 1.84601 0.00318 0.00000 0.00872 0.00878 1.85479 A35 2.21012 -0.00008 0.00000 -0.04500 -0.04589 2.16423 A36 1.85324 -0.00077 0.00000 -0.01283 -0.01293 1.84031 A37 2.05948 -0.00017 0.00000 0.00633 0.00295 2.06244 A38 1.81070 0.00055 0.00000 0.02026 0.01958 1.83028 A39 1.58410 -0.00066 0.00000 -0.06576 -0.06535 1.51875 A40 1.68006 0.00065 0.00000 0.04160 0.04110 1.72116 A41 2.19936 0.00094 0.00000 0.01806 0.01752 2.21688 A42 1.88175 -0.00083 0.00000 0.01579 0.01547 1.89722 A43 2.13085 -0.00029 0.00000 -0.02958 -0.02882 2.10203 A44 1.89606 0.00126 0.00000 -0.00861 -0.00899 1.88707 A45 2.02986 -0.00114 0.00000 0.00071 0.00090 2.03076 A46 2.35711 -0.00013 0.00000 0.00794 0.00813 2.36524 A47 1.90250 0.00029 0.00000 -0.00089 -0.00173 1.90077 A48 2.02582 -0.00072 0.00000 -0.00021 -0.00032 2.02550 A49 2.35483 0.00042 0.00000 0.00073 0.00063 2.35546 D1 -3.06425 -0.00073 0.00000 -0.05226 -0.05031 -3.11455 D2 0.40666 -0.00050 0.00000 -0.08738 -0.08738 0.31928 D3 -1.24722 -0.00038 0.00000 -0.04359 -0.04256 -1.28978 D4 -0.91240 0.00000 0.00000 -0.06940 -0.06824 -0.98064 D5 2.55851 0.00023 0.00000 -0.10452 -0.10532 2.45319 D6 0.90463 0.00035 0.00000 -0.06073 -0.06050 0.84413 D7 1.09100 0.00025 0.00000 -0.06921 -0.06795 1.02305 D8 -1.72128 0.00048 0.00000 -0.10433 -0.10502 -1.82630 D9 2.90803 0.00060 0.00000 -0.06054 -0.06020 2.84782 D10 0.24194 -0.00012 0.00000 0.07321 0.07261 0.31456 D11 2.41284 0.00037 0.00000 0.08381 0.08312 2.49595 D12 -1.82452 -0.00036 0.00000 0.09666 0.09609 -1.72843 D13 -1.91793 -0.00003 0.00000 0.09778 0.09796 -1.81997 D14 0.25297 0.00047 0.00000 0.10838 0.10846 0.36143 D15 2.29880 -0.00027 0.00000 0.12123 0.12144 2.42023 D16 2.35332 -0.00077 0.00000 0.10427 0.10427 2.45759 D17 -1.75897 -0.00028 0.00000 0.11487 0.11477 -1.64420 D18 0.28686 -0.00101 0.00000 0.12772 0.12775 0.41461 D19 -0.59168 0.00002 0.00000 0.04679 0.04748 -0.54419 D20 2.72906 -0.00016 0.00000 0.07846 0.08009 2.80915 D21 2.90521 0.00002 0.00000 -0.01123 -0.00923 2.89598 D22 -0.05724 -0.00016 0.00000 0.02044 0.02338 -0.03386 D23 1.14318 0.00340 0.00000 0.02048 0.01945 1.16262 D24 -1.81927 0.00322 0.00000 0.05214 0.05206 -1.76722 D25 0.79876 0.00013 0.00000 0.04982 0.05104 0.84980 D26 3.02389 0.00102 0.00000 0.05197 0.05269 3.07658 D27 -1.12289 0.00069 0.00000 0.01656 0.01668 -1.10622 D28 2.84256 0.00050 0.00000 0.08390 0.08477 2.92734 D29 -1.21550 0.00139 0.00000 0.08605 0.08642 -1.12907 D30 0.92090 0.00106 0.00000 0.05064 0.05041 0.97131 D31 -1.29222 -0.00141 0.00000 0.01565 0.01660 -1.27562 D32 0.93291 -0.00052 0.00000 0.01780 0.01825 0.95116 D33 3.06931 -0.00085 0.00000 -0.01761 -0.01776 3.05155 D34 2.83601 0.00056 0.00000 0.00223 0.00197 2.83798 D35 0.66861 0.00058 0.00000 -0.01042 -0.01019 0.65842 D36 -1.35876 0.00085 0.00000 -0.01760 -0.01746 -1.37621 D37 -0.75862 -0.00086 0.00000 -0.03532 -0.03595 -0.79457 D38 -2.92602 -0.00083 0.00000 -0.04796 -0.04811 -2.97412 D39 1.32980 -0.00056 0.00000 -0.05515 -0.05537 1.27442 D40 1.04227 -0.00048 0.00000 -0.04115 -0.04223 1.00005 D41 -1.12512 -0.00045 0.00000 -0.05380 -0.05439 -1.17951 D42 3.13069 -0.00018 0.00000 -0.06098 -0.06165 3.06904 D43 -2.69671 0.00172 0.00000 -0.02299 -0.02172 -2.71843 D44 0.62880 0.00029 0.00000 -0.01356 -0.01352 0.61529 D45 -0.02523 0.00041 0.00000 -0.05400 -0.05322 -0.07845 D46 -2.98290 -0.00103 0.00000 -0.04457 -0.04501 -3.02792 D47 1.78472 -0.00096 0.00000 -0.07501 -0.07339 1.71132 D48 -1.17296 -0.00240 0.00000 -0.06558 -0.06519 -1.23814 D49 -1.35906 0.00109 0.00000 0.06447 0.06452 -1.29454 D50 2.69365 0.00102 0.00000 0.07786 0.07854 2.77219 D51 0.63172 0.00037 0.00000 0.04160 0.04135 0.67307 D52 2.85210 0.00122 0.00000 0.04935 0.04871 2.90081 D53 0.62162 0.00114 0.00000 0.06274 0.06274 0.68436 D54 -1.44031 0.00050 0.00000 0.02649 0.02555 -1.41476 D55 0.71551 0.00273 0.00000 0.08521 0.08407 0.79958 D56 -1.51498 0.00265 0.00000 0.09860 0.09810 -1.41688 D57 2.70628 0.00201 0.00000 0.06234 0.06091 2.76719 D58 0.06042 -0.00070 0.00000 -0.00240 -0.00181 0.05862 D59 3.00927 0.00147 0.00000 -0.01187 -0.00974 2.99953 D60 -2.90605 -0.00140 0.00000 0.02269 0.02373 -2.88233 D61 0.04279 0.00077 0.00000 0.01323 0.01579 0.05858 D62 -0.02158 0.00016 0.00000 -0.05562 -0.05537 -0.07695 D63 3.13630 0.00057 0.00000 -0.05759 -0.05741 3.07889 D64 0.09314 -0.00099 0.00000 0.06391 0.06407 0.15721 D65 -3.04095 -0.00052 0.00000 0.10561 0.10565 -2.93530 D66 0.33207 -0.00032 0.00000 -0.05424 -0.05396 0.27811 D67 -1.43472 -0.00026 0.00000 0.00798 0.00888 -1.42584 D68 2.10068 0.00034 0.00000 0.00395 0.00452 2.10520 D69 2.08832 -0.00033 0.00000 0.03630 0.03487 2.12319 D70 0.32153 -0.00028 0.00000 0.09852 0.09770 0.41923 D71 -2.42625 0.00033 0.00000 0.09449 0.09335 -2.33290 D72 -1.65404 -0.00213 0.00000 -0.04511 -0.04514 -1.69918 D73 2.86235 -0.00207 0.00000 0.01711 0.01770 2.88005 D74 0.11457 -0.00146 0.00000 0.01308 0.01334 0.12791 D75 -2.16257 0.00398 0.00000 -0.01480 -0.01415 -2.17672 D76 0.96951 0.00337 0.00000 -0.06772 -0.06696 0.90254 D77 -0.13130 0.00152 0.00000 -0.04698 -0.04713 -0.17843 D78 3.00078 0.00091 0.00000 -0.09990 -0.09994 2.90083 D79 2.47071 -0.00003 0.00000 -0.14018 -0.14095 2.32976 D80 -0.68039 -0.00064 0.00000 -0.19309 -0.19377 -0.87416 D81 1.79912 0.00142 0.00000 0.06538 0.06553 1.86465 D82 -1.36314 0.00089 0.00000 0.06773 0.06798 -1.29517 D83 -0.06207 0.00077 0.00000 0.02504 0.02463 -0.03744 D84 3.05885 0.00023 0.00000 0.02739 0.02708 3.08593 D85 -2.82859 0.00100 0.00000 0.00875 0.00885 -2.81974 D86 0.29233 0.00047 0.00000 0.01110 0.01130 0.30363 Item Value Threshold Converged? Maximum Force 0.017058 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.230537 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-5.436114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430199 1.352791 1.127418 2 6 0 -0.035123 0.851674 1.087901 3 6 0 -0.222265 3.551519 1.020474 4 6 0 -1.506848 2.861132 1.330105 5 1 0 -1.958797 1.073682 0.174549 6 1 0 -2.000160 0.825875 1.941214 7 1 0 -2.351168 3.299588 0.734922 8 1 0 -1.713667 3.065386 2.419308 9 1 0 -0.269648 4.640371 0.854953 10 1 0 0.102161 -0.225809 0.918039 11 6 0 0.960291 2.992118 1.523556 12 1 0 1.832423 3.643972 1.668569 13 6 0 1.036141 1.606913 1.589925 14 1 0 2.007690 1.161674 1.853367 15 8 0 -1.479138 1.695162 -2.211849 16 6 0 0.101064 2.959293 -0.982703 17 6 0 0.509496 1.618054 -0.977427 18 1 0 0.775040 3.805922 -1.171452 19 1 0 1.515858 1.238103 -0.790635 20 6 0 -0.454696 0.826068 -1.768751 21 8 0 -0.545890 -0.340554 -2.116168 22 6 0 -1.244330 2.964337 -1.644668 23 8 0 -2.154195 3.772336 -1.743241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482874 0.000000 3 C 2.510965 2.707163 0.000000 4 C 1.523827 2.502510 1.490858 0.000000 5 H 1.124846 2.141033 3.141784 2.175901 0.000000 6 H 1.124614 2.142469 3.381982 2.181532 1.784439 7 H 2.189122 3.388353 2.162692 1.122213 2.328654 8 H 2.163866 3.080694 2.101747 1.127323 3.010967 9 H 3.497041 3.803089 1.102379 2.218586 4.004678 10 H 2.209965 1.099395 3.792618 3.505412 2.547352 11 C 2.925536 2.400446 1.401592 2.478176 3.744502 12 H 4.023314 3.409081 2.156460 3.446466 4.817866 13 C 2.522166 1.403574 2.385236 2.847343 3.355186 14 H 3.518893 2.203435 3.373095 3.938774 4.308038 15 O 3.357130 3.699325 3.933663 3.729034 2.512212 16 C 3.062389 2.957703 2.113762 2.818527 3.022877 17 C 2.874571 2.269258 2.874956 3.306901 2.777744 18 H 4.020664 3.806392 2.421545 3.515314 4.092764 19 H 3.517291 2.466530 3.413661 4.033424 3.609964 20 C 3.101104 2.887414 3.906646 3.853754 2.469828 21 O 3.764343 3.456639 5.009141 4.801150 3.040355 22 C 3.211867 3.659571 2.914169 2.988117 2.719299 23 O 3.823487 4.586512 3.379235 3.270291 3.316448 6 7 8 9 10 6 H 0.000000 7 H 2.774455 0.000000 8 H 2.307826 1.816154 0.000000 9 H 4.327240 2.478877 2.648202 0.000000 10 H 2.563724 4.298927 4.047593 4.880771 0.000000 11 C 3.692061 3.417930 2.820956 2.162526 3.384980 12 H 4.764944 4.300318 3.670575 2.464443 4.304917 13 C 3.154765 3.882015 3.221252 3.383361 2.163936 14 H 4.022852 4.982092 4.218164 4.276030 2.535940 15 O 4.274933 3.466710 4.835301 4.420679 3.998354 16 C 4.185200 3.013217 3.857225 2.518021 3.709136 17 C 3.929934 3.734045 4.309877 3.619265 2.675545 18 H 5.125534 3.696460 4.431209 2.427755 4.590598 19 H 4.471611 4.640143 4.906376 4.179882 2.657281 20 C 4.018992 3.997910 4.913186 4.633247 2.938600 21 O 4.465177 4.963706 5.790914 5.806332 3.104762 22 C 4.242976 2.645738 4.092235 3.163416 4.307846 23 O 4.720229 2.530529 4.245074 3.324998 5.306478 11 12 13 14 15 11 C 0.000000 12 H 1.098434 0.000000 13 C 1.388866 2.188575 0.000000 14 H 2.134559 2.495331 1.100703 0.000000 15 O 4.646091 5.460947 4.559375 5.382246 0.000000 16 C 2.649657 3.239696 3.053148 3.861340 2.367671 17 C 2.888976 3.585495 2.620834 3.235161 2.341882 18 H 2.821287 3.034799 3.539635 4.202500 3.258689 19 H 2.956467 3.454866 2.456260 2.690443 3.346454 20 C 4.187272 4.998667 3.756729 4.392689 1.414618 21 O 5.159736 5.988076 4.475553 4.953249 2.241484 22 C 3.859892 4.572292 4.183986 5.105045 1.409835 23 O 4.580472 5.248813 5.096792 6.088713 2.233819 16 17 18 19 20 16 C 0.000000 17 C 1.402058 0.000000 18 H 1.098477 2.212448 0.000000 19 H 2.236297 1.091796 2.699542 0.000000 20 C 2.340383 1.477533 3.278498 2.238206 0.000000 21 O 3.548561 2.499344 4.453158 2.915477 1.220665 22 C 1.499436 2.309458 2.238315 3.365694 2.282787 23 O 2.515084 3.510363 2.984709 4.560601 3.401389 21 22 23 21 O 0.000000 22 C 3.410636 0.000000 23 O 4.431883 1.220833 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 0.821764 -0.330413 1.582416 2 6 0 1.127350 -1.389196 0.590191 3 6 0 1.638768 1.115412 -0.300943 4 6 0 1.336469 1.039301 1.156960 5 1 0 -0.289328 -0.279543 1.750240 6 1 0 1.254325 -0.610381 2.582049 7 1 0 0.617163 1.845676 1.459816 8 1 0 2.312390 1.234691 1.686354 9 1 0 1.727784 2.123136 -0.738904 10 1 0 0.763928 -2.402105 0.815155 11 6 0 2.356831 0.058765 -0.877436 12 1 0 2.929964 0.248866 -1.795007 13 6 0 2.116852 -1.219696 -0.390715 14 1 0 2.573109 -2.064172 -0.929452 15 8 0 -2.167477 0.237927 0.164054 16 6 0 -0.225773 0.587194 -1.145017 17 6 0 -0.401732 -0.793619 -0.977204 18 1 0 0.022668 1.062774 -2.103532 19 1 0 0.011249 -1.589413 -1.600243 20 6 0 -1.629156 -1.022249 -0.187102 21 8 0 -2.251160 -2.001822 0.191803 22 6 0 -1.273092 1.230422 -0.286129 23 8 0 -1.472982 2.360763 0.129569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322081 0.8605173 0.6663679 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5014494136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.008587 -0.009026 -0.007917 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.431292276145E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9991 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 -0.001770984 0.003257508 -0.002623284 2 6 0.016764412 0.006519351 0.003969928 3 6 0.001551100 0.001837371 0.000679428 4 6 0.000710423 -0.001165808 0.002208020 5 1 -0.000274567 -0.000388422 -0.001261337 6 1 0.002244443 0.000940426 0.001924551 7 1 0.000678596 -0.000983576 -0.000540563 8 1 -0.002588901 0.000541005 -0.000638479 9 1 -0.002071916 -0.000303394 -0.001390708 10 1 -0.001010944 -0.001543236 -0.000839554 11 6 -0.008194167 0.011516441 -0.005748046 12 1 0.002136018 -0.002693231 0.003061974 13 6 -0.004824488 -0.010216574 -0.003757691 14 1 -0.002761677 -0.005289438 -0.000066046 15 8 -0.002526912 -0.001966419 0.003283893 16 6 -0.002089478 0.006104758 -0.005607784 17 6 0.008026647 -0.013240250 0.006358026 18 1 -0.001963538 0.000718656 0.006379226 19 1 0.001091794 0.001113472 -0.003405655 20 6 -0.003906890 0.002680942 -0.000941639 21 8 -0.000369402 0.001705341 0.000368745 22 6 -0.001801037 0.000764772 0.001434783 23 8 0.002951468 0.000090305 -0.002847789 ------------------------------------------------------------------- Cartesian Forces: Max 0.016764412 RMS 0.004370365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013677550 RMS 0.002105628 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 --- -0.10089 -0.00210 0.00167 0.00608 0.00893 Eigenvalues --- 0.01142 0.01327 0.01409 0.01911 0.02112 Eigenvalues --- 0.02430 0.02647 0.02685 0.03014 0.03322 Eigenvalues --- 0.03483 0.03646 0.03764 0.03900 0.03965 Eigenvalues --- 0.04151 0.04341 0.04381 0.04762 0.05117 Eigenvalues --- 0.05610 0.06429 0.06556 0.07172 0.07238 Eigenvalues --- 0.07557 0.08291 0.09414 0.10501 0.11539 Eigenvalues --- 0.11978 0.14900 0.15864 0.17727 0.25608 Eigenvalues --- 0.25920 0.28316 0.29352 0.29642 0.31060 Eigenvalues --- 0.31672 0.31781 0.31915 0.32293 0.32501 Eigenvalues --- 0.32904 0.33261 0.33557 0.34007 0.36298 Eigenvalues --- 0.37502 0.38585 0.44575 0.45843 0.47220 Eigenvalues --- 0.53117 1.10487 1.11341 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 -0.63303 -0.52881 -0.14921 -0.13497 0.12992 D85 A15 D67 A9 R6 1 0.11833 0.11044 -0.11042 0.10930 0.10879 RFO step: Lambda0=2.138276839D-07 Lambda=-6.78888545D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.09592215 RMS(Int)= 0.00402612 Iteration 2 RMS(Cart)= 0.00489429 RMS(Int)= 0.00150736 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00150733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80223 0.00220 0.00000 -0.00349 -0.00308 2.79915 R2 2.87962 -0.00146 0.00000 -0.02908 -0.02694 2.85268 R3 2.12565 0.00129 0.00000 0.00033 0.00033 2.12598 R4 2.12521 -0.00019 0.00000 -0.00002 -0.00002 2.12520 R5 2.07756 0.00152 0.00000 0.00662 0.00662 2.08417 R6 2.65237 -0.01368 0.00000 -0.06464 -0.06500 2.58737 R7 4.28828 -0.00322 0.00000 0.10530 0.10585 4.39413 R8 2.81731 -0.00052 0.00000 0.00432 0.00537 2.82268 R9 2.08319 0.00000 0.00000 0.00242 0.00242 2.08561 R10 2.64863 -0.00071 0.00000 -0.01259 -0.01372 2.63491 R11 3.99443 -0.00270 0.00000 -0.09500 -0.09589 3.89854 R12 2.12068 -0.00061 0.00000 0.00029 0.00029 2.12097 R13 2.13033 -0.00004 0.00000 -0.00023 -0.00023 2.13010 R14 2.07574 0.00050 0.00000 0.00197 0.00197 2.07771 R15 2.62458 0.01126 0.00000 0.03657 0.03500 2.65958 R16 2.08003 -0.00031 0.00000 0.00029 0.00029 2.08032 R17 2.67324 -0.00022 0.00000 -0.00600 -0.00507 2.66817 R18 2.66420 -0.00009 0.00000 -0.01324 -0.01312 2.65108 R19 2.64951 0.00763 0.00000 0.05927 0.05820 2.70771 R20 2.07582 -0.00175 0.00000 -0.00387 -0.00387 2.07195 R21 2.83352 -0.00023 0.00000 -0.00545 -0.00628 2.82724 R22 2.06320 0.00004 0.00000 -0.01051 -0.01051 2.05268 R23 2.79213 0.00169 0.00000 0.01050 0.01098 2.80311 R24 2.30672 -0.00171 0.00000 -0.00007 -0.00007 2.30665 R25 2.30704 -0.00191 0.00000 -0.00058 -0.00058 2.30646 A1 1.96640 0.00357 0.00000 0.00019 -0.00096 1.96544 A2 1.91312 -0.00120 0.00000 0.00512 0.00492 1.91805 A3 1.91532 -0.00182 0.00000 0.00101 0.00189 1.91721 A4 1.91203 -0.00062 0.00000 -0.00776 -0.00767 1.90435 A5 1.91987 -0.00157 0.00000 0.00450 0.00512 1.92499 A6 1.83234 0.00147 0.00000 -0.00331 -0.00348 1.82885 A7 2.04070 -0.00038 0.00000 -0.01942 -0.01825 2.02245 A8 2.12549 -0.00082 0.00000 0.01807 0.01789 2.14337 A9 1.70713 -0.00177 0.00000 -0.03490 -0.03831 1.66882 A10 2.07981 0.00110 0.00000 0.00725 0.00615 2.08596 A11 1.73189 -0.00014 0.00000 0.00808 0.00949 1.74139 A12 1.53142 0.00226 0.00000 0.00923 0.01047 1.54189 A13 2.03929 -0.00042 0.00000 -0.03068 -0.03020 2.00909 A14 2.05739 -0.00130 0.00000 -0.01014 -0.00908 2.04830 A15 1.77101 -0.00046 0.00000 0.06195 0.05960 1.83061 A16 2.07645 0.00219 0.00000 0.03512 0.03400 2.11045 A17 1.71229 0.00007 0.00000 -0.00367 -0.00045 1.71184 A18 1.67023 -0.00049 0.00000 -0.04441 -0.04479 1.62544 A19 1.96862 -0.00146 0.00000 0.00101 -0.00063 1.96799 A20 1.93268 0.00018 0.00000 -0.00338 -0.00369 1.92899 A21 1.89345 0.00015 0.00000 0.00135 0.00263 1.89608 A22 1.93606 0.00041 0.00000 0.00162 0.00273 1.93879 A23 1.84922 0.00148 0.00000 -0.00246 -0.00257 1.84665 A24 1.87928 -0.00068 0.00000 0.00200 0.00176 1.88104 A25 2.07194 0.00419 0.00000 0.08265 0.08279 2.15473 A26 2.05025 0.00022 0.00000 -0.00649 -0.00697 2.04328 A27 2.14386 -0.00431 0.00000 -0.07816 -0.07806 2.06580 A28 2.06905 -0.00006 0.00000 0.00593 0.00608 2.07512 A29 2.14317 -0.00584 0.00000 -0.04390 -0.04399 2.09918 A30 2.05226 0.00604 0.00000 0.04068 0.04036 2.09262 A31 1.88225 0.00061 0.00000 0.00241 0.00168 1.88393 A32 1.88496 0.00102 0.00000 0.06618 0.06193 1.94689 A33 1.61156 -0.00087 0.00000 0.02335 0.02605 1.63761 A34 1.85479 -0.00158 0.00000 -0.10033 -0.09785 1.75694 A35 2.16423 0.00028 0.00000 -0.03469 -0.03421 2.13002 A36 1.84031 0.00039 0.00000 0.01777 0.01826 1.85857 A37 2.06244 0.00025 0.00000 0.01767 0.01727 2.07970 A38 1.83028 -0.00095 0.00000 -0.04818 -0.05260 1.77768 A39 1.51875 0.00107 0.00000 -0.01120 -0.01041 1.50834 A40 1.72116 0.00023 0.00000 0.04748 0.04936 1.77053 A41 2.21688 0.00079 0.00000 0.00558 0.00691 2.22379 A42 1.89722 -0.00307 0.00000 -0.04077 -0.04166 1.85556 A43 2.10203 0.00227 0.00000 0.04407 0.04357 2.14560 A44 1.88707 0.00176 0.00000 0.02832 0.02823 1.91529 A45 2.03076 -0.00145 0.00000 -0.01914 -0.01924 2.01152 A46 2.36524 -0.00030 0.00000 -0.00882 -0.00889 2.35634 A47 1.90077 0.00062 0.00000 0.00647 0.00460 1.90537 A48 2.02550 -0.00020 0.00000 0.00029 0.00097 2.02648 A49 2.35546 -0.00043 0.00000 -0.00782 -0.00691 2.34855 D1 -3.11455 -0.00010 0.00000 -0.04259 -0.04214 3.12649 D2 0.31928 0.00009 0.00000 -0.06609 -0.06596 0.25332 D3 -1.28978 -0.00135 0.00000 -0.05813 -0.05653 -1.34631 D4 -0.98064 0.00069 0.00000 -0.04872 -0.04911 -1.02975 D5 2.45319 0.00087 0.00000 -0.07223 -0.07292 2.38026 D6 0.84413 -0.00057 0.00000 -0.06427 -0.06350 0.78063 D7 1.02305 0.00076 0.00000 -0.04926 -0.04946 0.97359 D8 -1.82630 0.00095 0.00000 -0.07277 -0.07328 -1.89959 D9 2.84782 -0.00049 0.00000 -0.06481 -0.06386 2.78397 D10 0.31456 0.00066 0.00000 0.05630 0.05519 0.36974 D11 2.49595 0.00023 0.00000 0.05658 0.05545 2.55141 D12 -1.72843 -0.00040 0.00000 0.05787 0.05704 -1.67138 D13 -1.81997 0.00020 0.00000 0.05518 0.05503 -1.76494 D14 0.36143 -0.00022 0.00000 0.05546 0.05530 0.41673 D15 2.42023 -0.00086 0.00000 0.05676 0.05689 2.47712 D16 2.45759 -0.00033 0.00000 0.06103 0.06071 2.51830 D17 -1.64420 -0.00076 0.00000 0.06131 0.06098 -1.58322 D18 0.41461 -0.00139 0.00000 0.06260 0.06257 0.47718 D19 -0.54419 0.00078 0.00000 0.04929 0.04900 -0.49519 D20 2.80915 -0.00073 0.00000 0.02899 0.03016 2.83932 D21 2.89598 0.00122 0.00000 0.02952 0.02818 2.92416 D22 -0.03386 -0.00029 0.00000 0.00923 0.00935 -0.02452 D23 1.16262 0.00006 0.00000 0.01473 0.01098 1.17360 D24 -1.76722 -0.00145 0.00000 -0.00556 -0.00786 -1.77507 D25 0.84980 -0.00089 0.00000 0.14356 0.13994 0.98974 D26 3.07658 0.00012 0.00000 0.13941 0.13862 -3.06798 D27 -1.10622 0.00258 0.00000 0.18371 0.18318 -0.92304 D28 2.92734 -0.00178 0.00000 0.11616 0.11340 3.04074 D29 -1.12907 -0.00077 0.00000 0.11200 0.11209 -1.01699 D30 0.97131 0.00169 0.00000 0.15631 0.15664 1.12796 D31 -1.27562 -0.00029 0.00000 0.12540 0.12199 -1.15363 D32 0.95116 0.00071 0.00000 0.12124 0.12067 1.07183 D33 3.05155 0.00317 0.00000 0.16555 0.16523 -3.06641 D34 2.83798 -0.00035 0.00000 -0.02049 -0.02152 2.81646 D35 0.65842 0.00021 0.00000 -0.01804 -0.01828 0.64015 D36 -1.37621 -0.00004 0.00000 -0.01984 -0.02029 -1.39651 D37 -0.79457 0.00127 0.00000 -0.02225 -0.02238 -0.81694 D38 -2.97412 0.00182 0.00000 -0.01980 -0.01914 -2.99326 D39 1.27442 0.00157 0.00000 -0.02160 -0.02115 1.25327 D40 1.00005 -0.00001 0.00000 -0.04143 -0.04363 0.95642 D41 -1.17951 0.00054 0.00000 -0.03898 -0.04039 -1.21990 D42 3.06904 0.00029 0.00000 -0.04078 -0.04240 3.02663 D43 -2.71843 -0.00001 0.00000 -0.02080 -0.02187 -2.74030 D44 0.61529 -0.00007 0.00000 -0.00064 0.00004 0.61533 D45 -0.07845 0.00086 0.00000 -0.04178 -0.04204 -0.12049 D46 -3.02792 0.00080 0.00000 -0.02162 -0.02012 -3.04804 D47 1.71132 0.00115 0.00000 -0.06432 -0.06285 1.64847 D48 -1.23814 0.00108 0.00000 -0.04416 -0.04093 -1.27908 D49 -1.29454 0.00029 0.00000 0.14733 0.15174 -1.14279 D50 2.77219 0.00006 0.00000 0.15543 0.15628 2.92847 D51 0.67307 0.00045 0.00000 0.15000 0.15000 0.82308 D52 2.90081 0.00084 0.00000 0.16364 0.16666 3.06748 D53 0.68436 0.00061 0.00000 0.17174 0.17120 0.85556 D54 -1.41476 0.00100 0.00000 0.16631 0.16492 -1.24984 D55 0.79958 -0.00132 0.00000 0.13814 0.14140 0.94099 D56 -1.41688 -0.00155 0.00000 0.14624 0.14594 -1.27093 D57 2.76719 -0.00117 0.00000 0.14082 0.13966 2.90686 D58 0.05862 0.00020 0.00000 -0.01654 -0.01666 0.04196 D59 2.99953 0.00022 0.00000 -0.00741 -0.00815 2.99138 D60 -2.88233 -0.00090 0.00000 -0.01493 -0.01453 -2.89686 D61 0.05858 -0.00088 0.00000 -0.00580 -0.00603 0.05256 D62 -0.07695 0.00083 0.00000 0.02570 0.02384 -0.05311 D63 3.07889 0.00042 0.00000 0.00490 0.00247 3.08137 D64 0.15721 -0.00135 0.00000 -0.06125 -0.05997 0.09724 D65 -2.93530 -0.00127 0.00000 -0.04300 -0.04069 -2.97599 D66 0.27811 -0.00106 0.00000 -0.15321 -0.15415 0.12397 D67 -1.42584 -0.00199 0.00000 -0.10228 -0.10133 -1.52718 D68 2.10520 -0.00232 0.00000 -0.13522 -0.13427 1.97093 D69 2.12319 -0.00124 0.00000 -0.08834 -0.09018 2.03300 D70 0.41923 -0.00217 0.00000 -0.03741 -0.03737 0.38186 D71 -2.33290 -0.00250 0.00000 -0.07035 -0.07031 -2.40322 D72 -1.69918 0.00010 0.00000 -0.07638 -0.07802 -1.77720 D73 2.88005 -0.00083 0.00000 -0.02546 -0.02521 2.85485 D74 0.12791 -0.00115 0.00000 -0.05839 -0.05815 0.06977 D75 -2.17672 0.00088 0.00000 0.03421 0.03873 -2.13799 D76 0.90254 0.00080 0.00000 0.01152 0.01486 0.91740 D77 -0.17843 0.00152 0.00000 0.07310 0.07298 -0.10545 D78 2.90083 0.00144 0.00000 0.05041 0.04911 2.94994 D79 2.32976 0.00279 0.00000 0.05980 0.06073 2.39049 D80 -0.87416 0.00270 0.00000 0.03711 0.03686 -0.83730 D81 1.86465 -0.00151 0.00000 -0.02102 -0.02587 1.83878 D82 -1.29517 -0.00100 0.00000 0.00558 0.00146 -1.29371 D83 -0.03744 0.00029 0.00000 0.02337 0.02410 -0.01334 D84 3.08593 0.00080 0.00000 0.04997 0.05143 3.13736 D85 -2.81974 0.00027 0.00000 0.00138 0.00141 -2.81833 D86 0.30363 0.00078 0.00000 0.02797 0.02874 0.33237 Item Value Threshold Converged? Maximum Force 0.013678 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.445056 0.001800 NO RMS Displacement 0.096034 0.001200 NO Predicted change in Energy=-4.602650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386452 1.300259 1.137941 2 6 0 0.028964 0.864445 1.165355 3 6 0 -0.291957 3.541572 0.956212 4 6 0 -1.537353 2.793205 1.302718 5 1 0 -1.865014 0.986347 0.169381 6 1 0 -1.968050 0.759211 1.934025 7 1 0 -2.412375 3.168237 0.708245 8 1 0 -1.737960 3.017266 2.389056 9 1 0 -0.433642 4.616310 0.749020 10 1 0 0.200677 -0.220292 1.064157 11 6 0 0.908812 3.065322 1.481100 12 1 0 1.803132 3.691090 1.613192 13 6 0 1.044811 1.670051 1.605469 14 1 0 2.018839 1.235833 1.878615 15 8 0 -1.526126 1.822313 -2.165138 16 6 0 0.174551 2.935867 -0.959915 17 6 0 0.518864 1.545668 -1.003245 18 1 0 0.921564 3.724982 -1.106306 19 1 0 1.498744 1.103311 -0.848148 20 6 0 -0.556608 0.873794 -1.772820 21 8 0 -0.781403 -0.274650 -2.119911 22 6 0 -1.160302 3.063598 -1.623389 23 8 0 -1.987675 3.955871 -1.718206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481245 0.000000 3 C 2.500886 2.704393 0.000000 4 C 1.509574 2.488440 1.493697 0.000000 5 H 1.125021 2.143356 3.102062 2.157905 0.000000 6 H 1.124606 2.142426 3.392188 2.172828 1.782183 7 H 2.174051 3.387705 2.167266 1.122368 2.313142 8 H 2.153361 3.042056 2.102110 1.127199 3.011268 9 H 3.472074 3.803134 1.103659 2.201924 3.944799 10 H 2.199204 1.102897 3.795519 3.486952 2.554150 11 C 2.915723 2.391168 1.394334 2.467710 3.706326 12 H 4.014397 3.367217 2.200767 3.472958 4.780745 13 C 2.503271 1.369177 2.389785 2.832085 3.316154 14 H 3.485506 2.146223 3.392203 3.924739 4.250652 15 O 3.346996 3.798420 3.771187 3.601220 2.502731 16 C 3.084306 2.971322 2.063019 2.840858 3.039040 17 C 2.876653 2.325273 2.912136 3.331943 2.714915 18 H 4.030244 3.760299 2.400053 3.566214 4.110051 19 H 3.508233 2.504298 3.522420 4.086546 3.516236 20 C 3.056639 2.995973 3.825532 3.755653 2.344512 21 O 3.668790 3.570323 4.926017 4.658067 2.829343 22 C 3.284121 3.745359 2.763480 2.962664 2.832951 23 O 3.946051 4.683873 3.193683 3.268112 3.520810 6 7 8 9 10 6 H 0.000000 7 H 2.739227 0.000000 8 H 2.314910 1.817348 0.000000 9 H 4.316926 2.452338 2.635887 0.000000 10 H 2.533668 4.293815 3.999432 4.888189 0.000000 11 C 3.714784 3.411477 2.798588 2.178001 3.386821 12 H 4.787553 4.343133 3.687186 2.570211 4.262418 13 C 3.164633 3.873204 3.189485 3.405843 2.139854 14 H 4.015659 4.973893 4.188985 4.326462 2.467662 15 O 4.257772 3.294432 4.713117 4.182374 4.193141 16 C 4.207547 3.086899 3.857451 2.472700 3.749519 17 C 3.928207 3.762192 4.332039 3.661494 2.737519 18 H 5.137050 3.836368 4.448763 2.464404 4.560239 19 H 4.458425 4.688618 4.961751 4.315811 2.663422 20 C 3.968122 3.855389 4.828175 4.514556 3.133520 21 O 4.348723 4.744682 5.664141 5.680950 3.332526 22 C 4.314840 2.648613 4.054078 2.926990 4.456355 23 O 4.853638 2.586194 4.220537 2.989715 5.474556 11 12 13 14 15 11 C 0.000000 12 H 1.099474 0.000000 13 C 1.407389 2.158636 0.000000 14 H 2.176513 2.478965 1.100857 0.000000 15 O 4.557306 5.371411 4.566221 5.409498 0.000000 16 C 2.552342 3.137437 2.990123 3.787976 2.363233 17 C 2.938261 3.619105 2.664110 3.263594 2.368229 18 H 2.670203 2.859017 3.404652 4.038518 3.276043 19 H 3.102081 3.584334 2.558806 2.779082 3.376576 20 C 4.187868 4.997059 3.822486 4.482965 1.411937 21 O 5.194181 6.028513 4.582071 5.109905 2.225738 22 C 3.730829 4.432961 4.150905 5.070670 1.402893 23 O 4.406616 5.053566 5.046558 6.032236 2.228193 16 17 18 19 20 16 C 0.000000 17 C 1.432858 0.000000 18 H 1.096431 2.218603 0.000000 19 H 2.263679 1.086233 2.696839 0.000000 20 C 2.333999 1.483340 3.280016 2.265429 0.000000 21 O 3.544977 2.500239 4.463693 2.952157 1.220627 22 C 1.496110 2.346974 2.244765 3.393266 2.276404 23 O 2.508114 3.550067 2.981846 4.587943 3.398548 21 22 23 21 O 0.000000 22 C 3.396174 0.000000 23 O 4.417439 1.220527 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 0.841373 -0.528919 1.534410 2 6 0 1.277514 -1.430638 0.443186 3 6 0 1.493493 1.198514 -0.152346 4 6 0 1.229505 0.909127 1.289076 5 1 0 -0.274698 -0.592784 1.660812 6 1 0 1.262070 -0.884662 2.514818 7 1 0 0.451198 1.603078 1.704261 8 1 0 2.198203 1.117495 1.826463 9 1 0 1.462780 2.266511 -0.428933 10 1 0 1.034219 -2.498287 0.574774 11 6 0 2.302454 0.301136 -0.848380 12 1 0 2.858229 0.566707 -1.759110 13 6 0 2.193024 -1.059262 -0.504742 14 1 0 2.700071 -1.822014 -1.115477 15 8 0 -2.132797 0.223713 0.196413 16 6 0 -0.216564 0.594922 -1.135925 17 6 0 -0.405725 -0.822233 -1.041215 18 1 0 0.064174 1.082698 -2.076894 19 1 0 -0.006379 -1.586922 -1.701272 20 6 0 -1.618029 -1.026271 -0.211163 21 8 0 -2.237870 -1.999523 0.186965 22 6 0 -1.267166 1.222028 -0.274925 23 8 0 -1.470477 2.350529 0.143209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294458 0.8693169 0.6744548 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3118320669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 -0.032458 -0.000045 -0.013696 Ang= -4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.431003151696E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9991 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 -0.004764426 -0.004528036 -0.003994664 2 6 -0.007200657 -0.015842386 -0.006694146 3 6 0.000605225 0.006158978 0.003811051 4 6 -0.000942702 0.005784562 0.002821604 5 1 -0.000874829 -0.001967261 -0.000590905 6 1 0.002089003 0.000723092 0.002375417 7 1 0.000856900 0.000106224 -0.000504656 8 1 -0.002827593 0.001097502 -0.000365516 9 1 0.000908640 -0.000069269 -0.000769624 10 1 -0.000910461 -0.000693314 -0.001564781 11 6 0.005421430 -0.007417555 0.001234738 12 1 -0.003005887 0.003066856 0.000705044 13 6 0.012643810 0.012389559 0.004119436 14 1 0.000293544 0.000900062 0.001012006 15 8 -0.000585346 -0.000716837 0.001310069 16 6 0.009340605 -0.020865067 -0.011314625 17 6 -0.017168664 0.022503973 0.002083997 18 1 -0.001499045 0.002153101 0.004365860 19 1 0.000418489 -0.000162659 -0.002108636 20 6 0.004738372 -0.002495705 0.003772301 21 8 0.000784057 -0.001451531 -0.000718216 22 6 0.000113258 -0.001027134 0.004310210 23 8 0.001566277 0.002352845 -0.003295966 ------------------------------------------------------------------- Cartesian Forces: Max 0.022503973 RMS 0.006072106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017602541 RMS 0.002489131 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 --- -0.10134 -0.00502 0.00267 0.00611 0.00881 Eigenvalues --- 0.01128 0.01324 0.01422 0.01941 0.02112 Eigenvalues --- 0.02426 0.02660 0.02810 0.03018 0.03320 Eigenvalues --- 0.03500 0.03664 0.03758 0.03946 0.03976 Eigenvalues --- 0.04134 0.04336 0.04521 0.04762 0.05111 Eigenvalues --- 0.05869 0.06450 0.06552 0.07175 0.07269 Eigenvalues --- 0.07771 0.08293 0.09423 0.10500 0.11503 Eigenvalues --- 0.12016 0.14935 0.15879 0.18073 0.25615 Eigenvalues --- 0.25999 0.28709 0.29390 0.29663 0.31080 Eigenvalues --- 0.31673 0.31801 0.31951 0.32295 0.32535 Eigenvalues --- 0.32964 0.33278 0.33610 0.34073 0.36330 Eigenvalues --- 0.37459 0.38607 0.44963 0.45996 0.47305 Eigenvalues --- 0.53052 1.10490 1.11344 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.63504 0.52831 0.14984 0.13403 -0.12839 D85 R6 D67 A15 A9 1 -0.11846 -0.11403 0.11224 -0.11144 -0.10760 RFO step: Lambda0=3.450713651D-05 Lambda=-1.09657472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.10298941 RMS(Int)= 0.00515726 Iteration 2 RMS(Cart)= 0.00622064 RMS(Int)= 0.00158111 Iteration 3 RMS(Cart)= 0.00002321 RMS(Int)= 0.00158093 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79915 0.00317 0.00000 0.02039 0.01927 2.81842 R2 2.85268 0.00788 0.00000 0.04098 0.03972 2.89240 R3 2.12598 0.00143 0.00000 0.00006 0.00006 2.12604 R4 2.12520 0.00025 0.00000 -0.00038 -0.00038 2.12482 R5 2.08417 0.00068 0.00000 -0.00482 -0.00482 2.07936 R6 2.58737 0.01760 0.00000 0.07970 0.08023 2.66760 R7 4.39413 -0.00101 0.00000 -0.04857 -0.04740 4.34673 R8 2.82268 0.00346 0.00000 0.01777 0.01730 2.83998 R9 2.08561 -0.00004 0.00000 -0.00105 -0.00105 2.08457 R10 2.63491 0.00251 0.00000 0.01596 0.01612 2.65103 R11 3.89854 0.00463 0.00000 0.00732 0.00668 3.90522 R12 2.12097 -0.00037 0.00000 -0.00038 -0.00038 2.12058 R13 2.13010 0.00037 0.00000 -0.00114 -0.00114 2.12895 R14 2.07771 -0.00061 0.00000 -0.00099 -0.00099 2.07671 R15 2.65958 -0.00349 0.00000 -0.05116 -0.05043 2.60915 R16 2.08032 0.00016 0.00000 -0.00331 -0.00331 2.07701 R17 2.66817 -0.00064 0.00000 0.01281 0.01296 2.68113 R18 2.65108 0.00029 0.00000 0.01664 0.01579 2.66687 R19 2.70771 -0.01513 0.00000 -0.10851 -0.10735 2.60036 R20 2.07195 -0.00005 0.00000 0.00086 0.00086 2.07282 R21 2.82724 -0.00129 0.00000 -0.00035 -0.00105 2.82619 R22 2.05268 0.00014 0.00000 0.01270 0.01270 2.06539 R23 2.80311 -0.00424 0.00000 -0.01508 -0.01415 2.78896 R24 2.30665 0.00143 0.00000 0.00013 0.00013 2.30678 R25 2.30646 0.00091 0.00000 -0.00002 -0.00002 2.30644 A1 1.96544 -0.00118 0.00000 0.00833 0.00775 1.97320 A2 1.91805 -0.00059 0.00000 0.00243 0.00225 1.92030 A3 1.91721 0.00008 0.00000 -0.01247 -0.01192 1.90528 A4 1.90435 0.00110 0.00000 -0.00641 -0.00667 1.89769 A5 1.92499 0.00041 0.00000 -0.00016 0.00046 1.92546 A6 1.82885 0.00030 0.00000 0.00826 0.00818 1.83703 A7 2.02245 0.00028 0.00000 0.01735 0.01732 2.03977 A8 2.14337 -0.00065 0.00000 -0.04149 -0.04073 2.10264 A9 1.66882 -0.00236 0.00000 -0.05647 -0.05504 1.61378 A10 2.08596 0.00057 0.00000 0.01456 0.01314 2.09910 A11 1.74139 0.00157 0.00000 0.04318 0.04479 1.78617 A12 1.54189 0.00004 0.00000 0.04638 0.04209 1.58397 A13 2.00909 -0.00022 0.00000 -0.00289 -0.00382 2.00527 A14 2.04830 0.00185 0.00000 -0.01994 -0.01879 2.02951 A15 1.83061 -0.00284 0.00000 -0.00430 -0.00737 1.82324 A16 2.11045 -0.00139 0.00000 0.02338 0.02368 2.13413 A17 1.71184 0.00148 0.00000 0.01155 0.01458 1.72641 A18 1.62544 0.00074 0.00000 -0.00675 -0.00806 1.61738 A19 1.96799 -0.00036 0.00000 0.01829 0.01677 1.98476 A20 1.92899 -0.00057 0.00000 -0.00462 -0.00553 1.92345 A21 1.89608 0.00132 0.00000 -0.00108 0.00071 1.89679 A22 1.93879 0.00022 0.00000 -0.01187 -0.01092 1.92787 A23 1.84665 0.00016 0.00000 0.00212 0.00207 1.84871 A24 1.88104 -0.00071 0.00000 -0.00321 -0.00345 1.87759 A25 2.15473 -0.00446 0.00000 -0.09359 -0.09314 2.06160 A26 2.04328 0.00157 0.00000 0.02712 0.02555 2.06884 A27 2.06580 0.00278 0.00000 0.07131 0.07200 2.13780 A28 2.07512 -0.00145 0.00000 0.01575 0.01445 2.08958 A29 2.09918 0.00187 0.00000 -0.02563 -0.02503 2.07415 A30 2.09262 -0.00054 0.00000 0.01317 0.01350 2.10613 A31 1.88393 -0.00244 0.00000 -0.00220 -0.00337 1.88056 A32 1.94689 0.00144 0.00000 -0.00093 -0.00527 1.94161 A33 1.63761 -0.00160 0.00000 -0.05089 -0.04754 1.59007 A34 1.75694 -0.00098 0.00000 -0.04254 -0.04191 1.71503 A35 2.13002 0.00068 0.00000 0.05354 0.05188 2.18190 A36 1.85857 0.00033 0.00000 0.00148 0.00261 1.86119 A37 2.07970 -0.00025 0.00000 0.00808 0.00410 2.08380 A38 1.77768 0.00363 0.00000 0.06835 0.06085 1.83853 A39 1.50834 -0.00072 0.00000 -0.05706 -0.05478 1.45356 A40 1.77053 -0.00294 0.00000 0.05736 0.05654 1.82707 A41 2.22379 -0.00194 0.00000 0.00227 0.00194 2.22573 A42 1.85556 0.00434 0.00000 0.04884 0.04665 1.90220 A43 2.14560 -0.00259 0.00000 -0.07434 -0.07355 2.07205 A44 1.91529 -0.00158 0.00000 -0.03251 -0.03165 1.88364 A45 2.01152 0.00169 0.00000 0.02314 0.02270 2.03421 A46 2.35634 -0.00011 0.00000 0.00938 0.00896 2.36530 A47 1.90537 -0.00057 0.00000 -0.00760 -0.00959 1.89578 A48 2.02648 0.00103 0.00000 0.01226 0.01259 2.03906 A49 2.34855 -0.00039 0.00000 -0.00081 -0.00047 2.34808 D1 3.12649 0.00069 0.00000 0.01902 0.01938 -3.13732 D2 0.25332 -0.00025 0.00000 0.05622 0.05625 0.30957 D3 -1.34631 0.00130 0.00000 0.04220 0.04447 -1.30185 D4 -1.02975 0.00086 0.00000 0.01826 0.01777 -1.01198 D5 2.38026 -0.00008 0.00000 0.05545 0.05465 2.43491 D6 0.78063 0.00147 0.00000 0.04143 0.04286 0.82349 D7 0.97359 0.00094 0.00000 0.02252 0.02213 0.99572 D8 -1.89959 -0.00001 0.00000 0.05972 0.05900 -1.84058 D9 2.78397 0.00154 0.00000 0.04570 0.04722 2.83119 D10 0.36974 -0.00067 0.00000 -0.06479 -0.06527 0.30448 D11 2.55141 -0.00110 0.00000 -0.07030 -0.07144 2.47997 D12 -1.67138 -0.00151 0.00000 -0.07754 -0.07840 -1.74978 D13 -1.76494 0.00010 0.00000 -0.06894 -0.06859 -1.83352 D14 0.41673 -0.00033 0.00000 -0.07445 -0.07476 0.34197 D15 2.47712 -0.00074 0.00000 -0.08169 -0.08172 2.39540 D16 2.51830 -0.00111 0.00000 -0.07514 -0.07488 2.44343 D17 -1.58322 -0.00154 0.00000 -0.08065 -0.08105 -1.66427 D18 0.47718 -0.00194 0.00000 -0.08789 -0.08801 0.38917 D19 -0.49519 0.00000 0.00000 -0.01653 -0.01771 -0.51291 D20 2.83932 0.00075 0.00000 -0.03742 -0.03711 2.80221 D21 2.92416 -0.00093 0.00000 0.02198 0.02019 2.94435 D22 -0.02452 -0.00018 0.00000 0.00109 0.00079 -0.02372 D23 1.17360 -0.00280 0.00000 -0.05525 -0.05807 1.11553 D24 -1.77507 -0.00205 0.00000 -0.07615 -0.07746 -1.85254 D25 0.98974 0.00150 0.00000 0.14449 0.14666 1.13640 D26 -3.06798 -0.00034 0.00000 0.14009 0.14009 -2.92789 D27 -0.92304 -0.00330 0.00000 0.05591 0.05446 -0.86858 D28 3.04074 0.00153 0.00000 0.15724 0.15857 -3.08387 D29 -1.01699 -0.00031 0.00000 0.15284 0.15201 -0.86498 D30 1.12796 -0.00327 0.00000 0.06866 0.06638 1.19434 D31 -1.15363 0.00222 0.00000 0.18328 0.18613 -0.96750 D32 1.07183 0.00038 0.00000 0.17887 0.17957 1.25140 D33 -3.06641 -0.00258 0.00000 0.09470 0.09394 -2.97247 D34 2.81646 -0.00108 0.00000 0.03176 0.02961 2.84608 D35 0.64015 -0.00022 0.00000 0.03321 0.03281 0.67296 D36 -1.39651 0.00043 0.00000 0.04186 0.04126 -1.35525 D37 -0.81694 -0.00104 0.00000 0.03983 0.03873 -0.77821 D38 -2.99326 -0.00018 0.00000 0.04128 0.04193 -2.95133 D39 1.25327 0.00046 0.00000 0.04994 0.05037 1.30364 D40 0.95642 -0.00112 0.00000 0.02177 0.01819 0.97462 D41 -1.21990 -0.00026 0.00000 0.02322 0.02139 -1.19850 D42 3.02663 0.00038 0.00000 0.03188 0.02984 3.05647 D43 -2.74030 0.00068 0.00000 0.04522 0.04343 -2.69687 D44 0.61533 0.00087 0.00000 0.00911 0.00965 0.62498 D45 -0.12049 0.00114 0.00000 0.04505 0.04392 -0.07657 D46 -3.04804 0.00133 0.00000 0.00895 0.01013 -3.03790 D47 1.64847 0.00311 0.00000 0.05858 0.06036 1.70883 D48 -1.27908 0.00329 0.00000 0.02248 0.02658 -1.25250 D49 -1.14279 -0.00061 0.00000 0.16223 0.15988 -0.98291 D50 2.92847 -0.00106 0.00000 0.12918 0.12814 3.05662 D51 0.82308 -0.00021 0.00000 0.14203 0.14048 0.96356 D52 3.06748 -0.00007 0.00000 0.16227 0.16078 -3.05493 D53 0.85556 -0.00052 0.00000 0.12922 0.12904 0.98460 D54 -1.24984 0.00034 0.00000 0.14207 0.14138 -1.10846 D55 0.94099 0.00098 0.00000 0.13799 0.13598 1.07697 D56 -1.27093 0.00053 0.00000 0.10494 0.10424 -1.16669 D57 2.90686 0.00139 0.00000 0.11778 0.11658 3.02344 D58 0.04196 -0.00009 0.00000 -0.01865 -0.01797 0.02399 D59 2.99138 -0.00056 0.00000 -0.00222 -0.00255 2.98882 D60 -2.89686 0.00100 0.00000 -0.03218 -0.03218 -2.92903 D61 0.05256 0.00053 0.00000 -0.01575 -0.01676 0.03580 D62 -0.05311 0.00081 0.00000 0.06671 0.06580 0.01269 D63 3.08137 0.00170 0.00000 0.06766 0.06601 -3.13581 D64 0.09724 -0.00102 0.00000 -0.08027 -0.07939 0.01785 D65 -2.97599 -0.00191 0.00000 -0.12742 -0.12684 -3.10284 D66 0.12397 0.00021 0.00000 -0.17069 -0.17410 -0.05013 D67 -1.52718 -0.00118 0.00000 -0.15142 -0.15154 -1.67872 D68 1.97093 -0.00035 0.00000 -0.06891 -0.06872 1.90221 D69 2.03300 -0.00035 0.00000 -0.20552 -0.21012 1.82288 D70 0.38186 -0.00174 0.00000 -0.18625 -0.18757 0.19430 D71 -2.40322 -0.00091 0.00000 -0.10373 -0.10475 -2.50796 D72 -1.77720 0.00053 0.00000 -0.12149 -0.12455 -1.90174 D73 2.85485 -0.00086 0.00000 -0.10222 -0.10199 2.75286 D74 0.06977 -0.00003 0.00000 -0.01970 -0.01917 0.05060 D75 -2.13799 -0.00071 0.00000 0.08141 0.08412 -2.05388 D76 0.91740 0.00050 0.00000 0.14150 0.14414 1.06154 D77 -0.10545 0.00058 0.00000 0.06286 0.06198 -0.04347 D78 2.94994 0.00179 0.00000 0.12295 0.12200 3.07195 D79 2.39049 0.00185 0.00000 0.16484 0.16366 2.55415 D80 -0.83730 0.00306 0.00000 0.22493 0.22368 -0.61361 D81 1.83878 0.00370 0.00000 0.08169 0.07993 1.91871 D82 -1.29371 0.00255 0.00000 0.08045 0.07965 -1.21406 D83 -0.01334 -0.00044 0.00000 -0.02759 -0.02787 -0.04121 D84 3.13736 -0.00160 0.00000 -0.02883 -0.02815 3.10920 D85 -2.81833 0.00027 0.00000 0.03248 0.03036 -2.78798 D86 0.33237 -0.00088 0.00000 0.03124 0.03007 0.36244 Item Value Threshold Converged? Maximum Force 0.017603 0.000450 NO RMS Force 0.002489 0.000300 NO Maximum Displacement 0.445735 0.001800 NO RMS Displacement 0.103388 0.001200 NO Predicted change in Energy=-1.009128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333968 1.217616 1.164517 2 6 0 0.105078 0.825820 1.171225 3 6 0 -0.317228 3.533391 0.929552 4 6 0 -1.543716 2.730687 1.261153 5 1 0 -1.830825 0.843170 0.227144 6 1 0 -1.862636 0.695438 2.008395 7 1 0 -2.404877 3.044729 0.613825 8 1 0 -1.805329 2.991416 2.325481 9 1 0 -0.504948 4.597133 0.705819 10 1 0 0.328119 -0.249333 1.100046 11 6 0 0.887897 3.087620 1.492575 12 1 0 1.690966 3.822004 1.645696 13 6 0 1.090633 1.728404 1.625901 14 1 0 2.071651 1.334718 1.926977 15 8 0 -1.594425 1.941337 -2.132787 16 6 0 0.219567 2.898081 -0.962240 17 6 0 0.410913 1.535797 -0.995171 18 1 0 1.019294 3.647291 -1.010020 19 1 0 1.355605 0.993819 -0.903694 20 6 0 -0.693031 0.913976 -1.752000 21 8 0 -0.984231 -0.221417 -2.092851 22 6 0 -1.078667 3.165021 -1.655072 23 8 0 -1.751802 4.162891 -1.857063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491443 0.000000 3 C 2.540037 2.750944 0.000000 4 C 1.530594 2.520938 1.502853 0.000000 5 H 1.125054 2.153906 3.165699 2.171251 0.000000 6 H 1.124407 2.142371 3.406783 2.191419 1.787650 7 H 2.188253 3.396193 2.167199 1.122165 2.307796 8 H 2.171724 3.109947 2.111113 1.126594 3.003104 9 H 3.509817 3.848576 1.103105 2.207047 4.009903 10 H 2.217798 1.100348 3.841164 3.522817 2.572267 11 C 2.922537 2.414915 1.402866 2.468542 3.745708 12 H 4.020523 3.423053 2.151512 3.435407 4.825843 13 C 2.520411 1.411633 2.392688 2.842078 3.357839 14 H 3.491890 2.167383 3.396434 3.932293 4.284901 15 O 3.385827 3.879328 3.680189 3.484893 2.613643 16 C 3.124185 2.976415 2.066554 2.842652 3.137101 17 C 2.794656 2.300190 2.867949 3.215484 2.645596 18 H 4.021166 3.681619 2.358220 3.545055 4.185314 19 H 3.400204 2.428442 3.550858 4.013644 3.384498 20 C 3.001511 3.031500 3.767398 3.619834 2.283988 21 O 3.578208 3.596872 4.866046 4.503031 2.689320 22 C 3.436226 3.855006 2.719516 2.984843 3.082121 23 O 4.240186 4.873866 3.196794 3.437700 3.920550 6 7 8 9 10 6 H 0.000000 7 H 2.785323 0.000000 8 H 2.318479 1.814405 0.000000 9 H 4.331657 2.455229 2.625380 0.000000 10 H 2.552861 4.307728 4.068875 4.933320 0.000000 11 C 3.681581 3.408284 2.820719 2.199461 3.406272 12 H 4.747111 4.294746 3.657330 2.511221 4.327918 13 C 3.152003 3.869832 3.235924 3.409111 2.183894 14 H 3.986718 4.968682 4.234905 4.332833 2.496584 15 O 4.332850 3.068906 4.585117 4.037066 4.352748 16 C 4.244041 3.064831 3.862386 2.488800 3.764441 17 C 3.859616 3.576929 4.249386 3.619938 2.753811 18 H 5.111730 3.837303 4.419755 2.483872 4.484838 19 H 4.350445 4.544263 4.940594 4.363034 2.572183 20 C 3.944149 3.614921 4.709439 4.431918 3.245027 21 O 4.293301 4.473482 5.524324 5.592915 3.452192 22 C 4.487142 2.630817 4.050059 2.820268 4.607334 23 O 5.193966 2.789638 4.343833 2.882980 5.704233 11 12 13 14 15 11 C 0.000000 12 H 1.098948 0.000000 13 C 1.380705 2.178062 0.000000 14 H 2.159316 2.531923 1.099105 0.000000 15 O 4.540830 5.348611 4.624134 5.503615 0.000000 16 C 2.551217 3.133685 2.970754 3.771193 2.361378 17 C 2.970615 3.720142 2.714615 3.367110 2.340943 18 H 2.567777 2.744904 3.261180 3.883478 3.316988 19 H 3.216343 3.822367 2.647391 2.939666 3.333337 20 C 4.213233 5.067979 3.905761 4.621186 1.418795 21 O 5.225885 6.122310 4.683586 5.283842 2.247540 22 C 3.712284 4.358620 4.187424 5.109363 1.411248 23 O 4.398214 4.923228 5.112455 6.077525 2.244125 16 17 18 19 20 16 C 0.000000 17 C 1.376051 0.000000 18 H 1.096888 2.197443 0.000000 19 H 2.218158 1.092955 2.676812 0.000000 20 C 2.322332 1.475853 3.309622 2.218763 0.000000 21 O 3.529685 2.497825 4.489269 2.892357 1.220695 22 C 1.495555 2.304059 2.247246 3.347292 2.285894 23 O 2.507338 3.510245 2.943178 4.539593 3.418696 21 22 23 21 O 0.000000 22 C 3.415923 0.000000 23 O 4.457233 1.220515 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 0.921781 -0.775027 1.442133 2 6 0 1.434180 -1.438628 0.208648 3 6 0 1.348675 1.306426 0.050335 4 6 0 1.096648 0.745406 1.421577 5 1 0 -0.169268 -1.011324 1.581848 6 1 0 1.437069 -1.215244 2.339339 7 1 0 0.208370 1.244108 1.892228 8 1 0 2.002202 1.012770 2.036151 9 1 0 1.188569 2.393844 -0.043093 10 1 0 1.335865 -2.533280 0.155390 11 6 0 2.276403 0.614925 -0.742875 12 1 0 2.804148 1.173381 -1.528558 13 6 0 2.326808 -0.761750 -0.650281 14 1 0 2.934319 -1.349100 -1.353119 15 8 0 -2.124160 0.105809 0.254617 16 6 0 -0.252387 0.648774 -1.078710 17 6 0 -0.359245 -0.722605 -1.041076 18 1 0 0.091339 1.229775 -1.943263 19 1 0 0.025751 -1.440596 -1.769648 20 6 0 -1.543510 -1.090202 -0.240743 21 8 0 -2.092218 -2.134229 0.073938 22 6 0 -1.354433 1.187792 -0.223351 23 8 0 -1.687107 2.304045 0.141291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221857 0.8678423 0.6653968 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6497853252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997991 -0.051513 0.002565 -0.036802 Ang= -7.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.432719155444E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9991 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 0.002531857 0.005634721 -0.002062337 2 6 0.008637392 0.023439056 0.005738325 3 6 -0.006717019 -0.009862961 0.009962695 4 6 0.004537029 -0.002808596 -0.000419980 5 1 -0.000892217 -0.001881392 0.001535734 6 1 0.001593295 0.002250775 0.001727883 7 1 0.000978882 -0.000935691 -0.000383072 8 1 -0.001823341 -0.000080166 -0.000938495 9 1 0.002435501 -0.000714147 -0.000257215 10 1 0.000039417 0.001265559 -0.002125604 11 6 -0.006821664 0.020358060 -0.004542844 12 1 0.003233935 -0.002043741 0.002416719 13 6 -0.011587199 -0.033987122 -0.006464598 14 1 0.001003770 0.000295345 0.000879261 15 8 0.000492067 0.000614758 0.000067370 16 6 -0.004714212 0.034766634 -0.005964987 17 6 0.019376198 -0.039940237 0.005128426 18 1 -0.000185996 0.001278766 0.000112092 19 1 0.001303325 0.001164114 0.000040036 20 6 -0.008775760 0.002358264 -0.000075498 21 8 -0.000299725 0.003065878 -0.000602291 22 6 -0.005260089 -0.002186207 -0.002485097 23 8 0.000914554 -0.002051670 -0.001286524 ------------------------------------------------------------------- Cartesian Forces: Max 0.039940237 RMS 0.009515428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027448490 RMS 0.003752807 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 --- -0.10154 -0.00685 0.00422 0.00624 0.00886 Eigenvalues --- 0.01123 0.01335 0.01399 0.01961 0.02156 Eigenvalues --- 0.02428 0.02663 0.02874 0.03028 0.03330 Eigenvalues --- 0.03523 0.03657 0.03767 0.03951 0.03999 Eigenvalues --- 0.04201 0.04335 0.04660 0.04796 0.05159 Eigenvalues --- 0.06207 0.06520 0.06565 0.07184 0.07270 Eigenvalues --- 0.07853 0.08433 0.09477 0.10542 0.11533 Eigenvalues --- 0.12090 0.14984 0.16062 0.18743 0.25771 Eigenvalues --- 0.26074 0.29240 0.29676 0.29763 0.31119 Eigenvalues --- 0.31682 0.31830 0.31984 0.32298 0.32612 Eigenvalues --- 0.33064 0.33328 0.33672 0.34307 0.36724 Eigenvalues --- 0.37576 0.38717 0.45506 0.46400 0.47629 Eigenvalues --- 0.53322 1.10493 1.11353 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 0.63447 0.52635 0.15115 -0.13431 0.13367 D67 D85 R6 A15 A9 1 0.11478 -0.11471 -0.11414 -0.11283 -0.10515 RFO step: Lambda0=9.540588841D-05 Lambda=-1.54194753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.06691471 RMS(Int)= 0.00245331 Iteration 2 RMS(Cart)= 0.00295123 RMS(Int)= 0.00060020 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00060019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81842 -0.00310 0.00000 -0.00124 -0.00130 2.81712 R2 2.89240 -0.00687 0.00000 -0.02627 -0.02717 2.86523 R3 2.12604 -0.00026 0.00000 -0.00348 -0.00348 2.12256 R4 2.12482 -0.00050 0.00000 0.00142 0.00142 2.12624 R5 2.07936 -0.00109 0.00000 0.00255 0.00255 2.08191 R6 2.66760 -0.02172 0.00000 -0.05707 -0.05641 2.61119 R7 4.34673 -0.00274 0.00000 -0.14175 -0.14192 4.20481 R8 2.83998 -0.00520 0.00000 -0.02341 -0.02394 2.81604 R9 2.08457 -0.00105 0.00000 -0.00006 -0.00006 2.08451 R10 2.65103 -0.00223 0.00000 -0.01981 -0.01958 2.63145 R11 3.90522 0.00391 0.00000 0.09709 0.09715 4.00238 R12 2.12058 -0.00079 0.00000 0.00072 0.00072 2.12131 R13 2.12895 -0.00048 0.00000 0.00041 0.00041 2.12936 R14 2.07671 0.00133 0.00000 -0.00204 -0.00204 2.07467 R15 2.60915 0.01695 0.00000 0.06002 0.06097 2.67012 R16 2.07701 0.00103 0.00000 0.00115 0.00115 2.07816 R17 2.68113 0.00033 0.00000 -0.01640 -0.01641 2.66472 R18 2.66687 -0.00107 0.00000 -0.01375 -0.01382 2.65305 R19 2.60036 0.02745 0.00000 0.11122 0.11118 2.71154 R20 2.07282 0.00073 0.00000 -0.00567 -0.00567 2.06715 R21 2.82619 0.00390 0.00000 -0.00658 -0.00663 2.81956 R22 2.06539 0.00055 0.00000 -0.00257 -0.00257 2.06281 R23 2.78896 0.00540 0.00000 0.01896 0.01903 2.80799 R24 2.30678 -0.00261 0.00000 -0.00065 -0.00065 2.30613 R25 2.30644 -0.00197 0.00000 -0.00003 -0.00003 2.30641 A1 1.97320 0.00272 0.00000 -0.00191 -0.00333 1.96987 A2 1.92030 -0.00080 0.00000 0.00034 0.00108 1.92138 A3 1.90528 -0.00096 0.00000 -0.00674 -0.00683 1.89845 A4 1.89769 0.00046 0.00000 0.01955 0.01939 1.91708 A5 1.92546 -0.00218 0.00000 -0.01250 -0.01158 1.91388 A6 1.83703 0.00059 0.00000 0.00158 0.00145 1.83848 A7 2.03977 -0.00028 0.00000 -0.01779 -0.01742 2.02235 A8 2.10264 0.00094 0.00000 0.01674 0.01438 2.11702 A9 1.61378 0.00225 0.00000 0.04881 0.04782 1.66160 A10 2.09910 -0.00100 0.00000 -0.01288 -0.01210 2.08700 A11 1.78617 -0.00358 0.00000 -0.04297 -0.04218 1.74399 A12 1.58397 0.00253 0.00000 0.04127 0.04052 1.62449 A13 2.00527 0.00072 0.00000 0.00619 0.00580 2.01107 A14 2.02951 -0.00124 0.00000 0.04534 0.04486 2.07437 A15 1.82324 0.00259 0.00000 -0.00176 -0.00101 1.82223 A16 2.13413 0.00059 0.00000 -0.02660 -0.02718 2.10695 A17 1.72641 -0.00242 0.00000 -0.03295 -0.03315 1.69326 A18 1.61738 -0.00017 0.00000 -0.01568 -0.01675 1.60064 A19 1.98476 0.00073 0.00000 0.00450 0.00242 1.98718 A20 1.92345 0.00003 0.00000 -0.00413 -0.00338 1.92008 A21 1.89679 -0.00105 0.00000 0.00358 0.00402 1.90082 A22 1.92787 -0.00012 0.00000 0.00109 0.00139 1.92926 A23 1.84871 0.00047 0.00000 0.00201 0.00295 1.85167 A24 1.87759 -0.00011 0.00000 -0.00744 -0.00775 1.86984 A25 2.06160 0.00594 0.00000 0.05612 0.05645 2.11805 A26 2.06884 -0.00330 0.00000 -0.02805 -0.02874 2.04009 A27 2.13780 -0.00243 0.00000 -0.02623 -0.02592 2.11188 A28 2.08958 0.00049 0.00000 -0.01546 -0.01571 2.07386 A29 2.07415 0.00055 0.00000 0.06063 0.06077 2.13492 A30 2.10613 -0.00068 0.00000 -0.04375 -0.04363 2.06250 A31 1.88056 0.00473 0.00000 0.00881 0.00857 1.88913 A32 1.94161 -0.00520 0.00000 -0.06255 -0.06334 1.87828 A33 1.59007 0.00176 0.00000 0.01880 0.01880 1.60888 A34 1.71503 0.00387 0.00000 -0.00748 -0.00782 1.70721 A35 2.18190 0.00142 0.00000 0.00683 0.00612 2.18802 A36 1.86119 -0.00217 0.00000 -0.00440 -0.00508 1.85610 A37 2.08380 0.00069 0.00000 0.02842 0.02840 2.11220 A38 1.83853 -0.00225 0.00000 0.01562 0.01486 1.85339 A39 1.45356 0.00038 0.00000 0.04715 0.04770 1.50126 A40 1.82707 0.00359 0.00000 0.00157 0.00182 1.82889 A41 2.22573 0.00275 0.00000 -0.00781 -0.00957 2.21617 A42 1.90220 -0.00661 0.00000 -0.04176 -0.04125 1.86095 A43 2.07205 0.00374 0.00000 0.02283 0.02154 2.09359 A44 1.88364 0.00276 0.00000 0.02501 0.02492 1.90857 A45 2.03421 -0.00320 0.00000 -0.01567 -0.01573 2.01848 A46 2.36530 0.00044 0.00000 -0.00918 -0.00925 2.35605 A47 1.89578 0.00132 0.00000 0.01435 0.01396 1.90974 A48 2.03906 -0.00201 0.00000 -0.01398 -0.01406 2.02500 A49 2.34808 0.00068 0.00000 0.00040 0.00031 2.34839 D1 -3.13732 -0.00017 0.00000 0.06373 0.06452 -3.07280 D2 0.30957 0.00125 0.00000 0.11580 0.11667 0.42623 D3 -1.30185 -0.00308 0.00000 0.03788 0.03859 -1.26326 D4 -1.01198 0.00173 0.00000 0.08785 0.08805 -0.92392 D5 2.43491 0.00315 0.00000 0.13992 0.14020 2.57511 D6 0.82349 -0.00119 0.00000 0.06201 0.06212 0.88561 D7 0.99572 0.00146 0.00000 0.08613 0.08654 1.08225 D8 -1.84058 0.00288 0.00000 0.13821 0.13868 -1.70190 D9 2.83119 -0.00146 0.00000 0.06029 0.06060 2.89179 D10 0.30448 0.00022 0.00000 -0.12637 -0.12575 0.17872 D11 2.47997 0.00063 0.00000 -0.12481 -0.12475 2.35522 D12 -1.74978 -0.00011 0.00000 -0.13406 -0.13369 -1.88348 D13 -1.83352 -0.00092 0.00000 -0.13962 -0.13901 -1.97253 D14 0.34197 -0.00051 0.00000 -0.13805 -0.13801 0.20396 D15 2.39540 -0.00125 0.00000 -0.14731 -0.14695 2.24845 D16 2.44343 -0.00070 0.00000 -0.14575 -0.14527 2.29815 D17 -1.66427 -0.00030 0.00000 -0.14419 -0.14427 -1.80854 D18 0.38917 -0.00104 0.00000 -0.15344 -0.15322 0.23595 D19 -0.51291 0.00071 0.00000 -0.04604 -0.04565 -0.55856 D20 2.80221 -0.00152 0.00000 -0.05082 -0.05091 2.75129 D21 2.94435 0.00204 0.00000 0.00841 0.00906 2.95341 D22 -0.02372 -0.00018 0.00000 0.00363 0.00381 -0.01992 D23 1.11553 0.00486 0.00000 0.03578 0.03610 1.15163 D24 -1.85254 0.00264 0.00000 0.03101 0.03084 -1.82170 D25 1.13640 -0.00298 0.00000 0.05169 0.05295 1.18934 D26 -2.92789 -0.00016 0.00000 0.05653 0.05793 -2.86997 D27 -0.86858 0.00382 0.00000 0.09118 0.09216 -0.77641 D28 -3.08387 -0.00326 0.00000 0.03935 0.03967 -3.04420 D29 -0.86498 -0.00044 0.00000 0.04419 0.04465 -0.82033 D30 1.19434 0.00354 0.00000 0.07884 0.07889 1.27323 D31 -0.96750 -0.00416 0.00000 0.03055 0.03067 -0.93682 D32 1.25140 -0.00134 0.00000 0.03540 0.03565 1.28705 D33 -2.97247 0.00264 0.00000 0.07005 0.06989 -2.90258 D34 2.84608 0.00080 0.00000 0.03460 0.03422 2.88030 D35 0.67296 0.00031 0.00000 0.03582 0.03577 0.70873 D36 -1.35525 0.00024 0.00000 0.04294 0.04257 -1.31268 D37 -0.77821 0.00110 0.00000 0.07514 0.07581 -0.70240 D38 -2.95133 0.00061 0.00000 0.07637 0.07736 -2.87397 D39 1.30364 0.00054 0.00000 0.08348 0.08417 1.38781 D40 0.97462 0.00188 0.00000 0.07184 0.07141 1.04602 D41 -1.19850 0.00139 0.00000 0.07307 0.07296 -1.12555 D42 3.05647 0.00132 0.00000 0.08018 0.07976 3.13623 D43 -2.69687 0.00045 0.00000 -0.00273 -0.00268 -2.69955 D44 0.62498 -0.00057 0.00000 -0.01090 -0.01092 0.61405 D45 -0.07657 0.00076 0.00000 0.05299 0.05267 -0.02390 D46 -3.03790 -0.00026 0.00000 0.04482 0.04442 -2.99348 D47 1.70883 -0.00214 0.00000 -0.00168 -0.00135 1.70748 D48 -1.25250 -0.00316 0.00000 -0.00986 -0.00959 -1.26209 D49 -0.98291 0.00044 0.00000 0.03565 0.03516 -0.94775 D50 3.05662 -0.00032 0.00000 0.03926 0.03954 3.09616 D51 0.96356 -0.00175 0.00000 0.00782 0.00817 0.97173 D52 -3.05493 -0.00025 0.00000 0.04205 0.04146 -3.01347 D53 0.98460 -0.00101 0.00000 0.04567 0.04584 1.03044 D54 -1.10846 -0.00244 0.00000 0.01423 0.01447 -1.09399 D55 1.07697 -0.00043 0.00000 0.07795 0.07675 1.15372 D56 -1.16669 -0.00119 0.00000 0.08156 0.08114 -1.08555 D57 3.02344 -0.00262 0.00000 0.05012 0.04977 3.07320 D58 0.02399 -0.00047 0.00000 -0.00244 -0.00268 0.02130 D59 2.98882 0.00192 0.00000 0.01303 0.01284 3.00166 D60 -2.92903 -0.00244 0.00000 -0.01991 -0.01988 -2.94892 D61 0.03580 -0.00005 0.00000 -0.00444 -0.00437 0.03143 D62 0.01269 -0.00117 0.00000 0.00975 0.00912 0.02181 D63 -3.13581 -0.00067 0.00000 0.02826 0.02799 -3.10783 D64 0.01785 0.00103 0.00000 -0.02982 -0.03020 -0.01235 D65 -3.10284 0.00140 0.00000 -0.06113 -0.06083 3.11952 D66 -0.05013 0.00024 0.00000 -0.06451 -0.06347 -0.11360 D67 -1.67872 0.00063 0.00000 -0.13561 -0.13409 -1.81281 D68 1.90221 0.00040 0.00000 -0.07332 -0.07238 1.82983 D69 1.82288 -0.00090 0.00000 -0.08793 -0.08776 1.73512 D70 0.19430 -0.00050 0.00000 -0.15903 -0.15839 0.03591 D71 -2.50796 -0.00074 0.00000 -0.09674 -0.09667 -2.60464 D72 -1.90174 -0.00096 0.00000 -0.02725 -0.02691 -1.92865 D73 2.75286 -0.00057 0.00000 -0.09835 -0.09753 2.65533 D74 0.05060 -0.00080 0.00000 -0.03606 -0.03582 0.01478 D75 -2.05388 0.00462 0.00000 0.11339 0.11422 -1.93966 D76 1.06154 0.00413 0.00000 0.15240 0.15266 1.21420 D77 -0.04347 -0.00013 0.00000 0.04114 0.04141 -0.00206 D78 3.07195 -0.00063 0.00000 0.08015 0.07985 -3.13139 D79 2.55415 0.00017 0.00000 0.09000 0.09085 2.64500 D80 -0.61361 -0.00032 0.00000 0.12901 0.12929 -0.48433 D81 1.91871 -0.00230 0.00000 0.01895 0.01869 1.93740 D82 -1.21406 -0.00293 0.00000 -0.00470 -0.00537 -1.21944 D83 -0.04121 0.00134 0.00000 0.01812 0.01824 -0.02297 D84 3.10920 0.00071 0.00000 -0.00553 -0.00583 3.10338 D85 -2.78798 0.00111 0.00000 0.08106 0.08224 -2.70574 D86 0.36244 0.00048 0.00000 0.05741 0.05817 0.42061 Item Value Threshold Converged? Maximum Force 0.027448 0.000450 NO RMS Force 0.003753 0.000300 NO Maximum Displacement 0.280550 0.001800 NO RMS Displacement 0.066984 0.001200 NO Predicted change in Energy=-1.203579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313931 1.192136 1.193046 2 6 0 0.135749 0.849822 1.133063 3 6 0 -0.352201 3.509283 0.962494 4 6 0 -1.565176 2.686865 1.232630 5 1 0 -1.854059 0.737783 0.319300 6 1 0 -1.762755 0.708622 2.104501 7 1 0 -2.390414 2.956677 0.521084 8 1 0 -1.911777 2.971636 2.266301 9 1 0 -0.545655 4.570107 0.730112 10 1 0 0.373064 -0.221480 1.034397 11 6 0 0.864938 3.111431 1.509625 12 1 0 1.668135 3.834582 1.702623 13 6 0 1.099124 1.721213 1.604140 14 1 0 2.100984 1.382800 1.906007 15 8 0 -1.610769 2.002846 -2.096005 16 6 0 0.258033 2.926014 -0.979977 17 6 0 0.409228 1.499119 -0.977539 18 1 0 1.078402 3.649590 -0.984933 19 1 0 1.345170 0.938076 -0.948906 20 6 0 -0.765613 0.945895 -1.699802 21 8 0 -1.132692 -0.172769 -2.020895 22 6 0 -1.023190 3.211335 -1.689387 23 8 0 -1.630551 4.228023 -1.984474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490755 0.000000 3 C 2.519375 2.709229 0.000000 4 C 1.516214 2.505551 1.490186 0.000000 5 H 1.123213 2.152696 3.217217 2.171760 0.000000 6 H 1.125157 2.137276 3.337296 2.170862 1.787772 7 H 2.173466 3.345872 2.157435 1.122548 2.291699 8 H 2.162387 3.158906 2.102678 1.126811 2.963823 9 H 3.495031 3.803578 1.103075 2.199670 4.070307 10 H 2.206679 1.101699 3.801285 3.500648 2.528167 11 C 2.920854 2.405907 1.392504 2.482426 3.800529 12 H 4.016828 3.403145 2.176090 3.463011 4.889744 13 C 2.504347 1.381784 2.390658 2.858146 3.367378 14 H 3.493753 2.177993 3.380867 3.949019 4.309994 15 O 3.400474 3.847944 3.634249 3.398496 2.737385 16 C 3.193655 2.964872 2.117966 2.876962 3.307175 17 C 2.788361 2.225089 2.895559 3.192783 2.717332 18 H 4.062749 3.634997 2.420492 3.582307 4.333471 19 H 3.423934 2.409374 3.625689 4.035774 3.447250 20 C 2.954634 2.974359 3.718829 3.502775 2.303215 21 O 3.496460 3.549942 4.802841 4.353156 2.612659 22 C 3.531305 3.858252 2.751631 3.017781 3.292966 23 O 4.406075 4.924541 3.291715 3.567801 4.187972 6 7 8 9 10 6 H 0.000000 7 H 2.820446 0.000000 8 H 2.273680 1.809724 0.000000 9 H 4.275669 2.459672 2.604088 0.000000 10 H 2.563579 4.242756 4.115104 4.888347 0.000000 11 C 3.610006 3.405654 2.881362 2.173741 3.402363 12 H 4.658769 4.317241 3.725342 2.527378 4.309915 13 C 3.076695 3.856975 3.326791 3.403736 2.150773 14 H 3.927136 4.956587 4.330873 4.306547 2.513787 15 O 4.397996 2.892541 4.478714 3.963867 4.322342 16 C 4.302838 3.044403 3.904930 2.504668 3.738670 17 C 3.852450 3.494044 4.251808 3.641270 2.647575 18 H 5.125043 3.844593 4.468927 2.535013 4.422711 19 H 4.362928 4.493351 5.008056 4.425604 2.494604 20 C 3.939964 3.408160 4.598619 4.368957 3.183582 21 O 4.265293 4.223382 5.373482 5.514302 3.406535 22 C 4.604793 2.611576 4.061343 2.815720 4.599211 23 O 5.396608 2.910590 4.441473 2.943298 5.738130 11 12 13 14 15 11 C 0.000000 12 H 1.097871 0.000000 13 C 1.412969 2.190844 0.000000 14 H 2.161733 2.497990 1.099714 0.000000 15 O 4.512057 5.341914 4.594988 5.493421 0.000000 16 C 2.569208 3.163894 2.972649 3.755913 2.364356 17 C 2.998867 3.771273 2.681482 3.345207 2.363281 18 H 2.560859 2.757710 3.228368 3.813337 3.343335 19 H 3.316393 3.940134 2.681769 2.986564 3.344720 20 C 4.201032 5.083713 3.872260 4.627108 1.410110 21 O 5.219297 6.145574 4.659297 5.319494 2.228789 22 C 3.716004 4.374631 4.191897 5.102045 1.403935 23 O 4.436550 4.962944 5.158815 6.095530 2.228058 16 17 18 19 20 16 C 0.000000 17 C 1.434885 0.000000 18 H 1.093888 2.252193 0.000000 19 H 2.265994 1.091593 2.724843 0.000000 20 C 2.342407 1.485925 3.349835 2.240382 0.000000 21 O 3.552476 2.502263 4.535701 2.919407 1.220351 22 C 1.492046 2.343125 2.259427 3.365286 2.280060 23 O 2.504195 3.552680 2.944842 4.555334 3.406101 21 22 23 21 O 0.000000 22 C 3.402066 0.000000 23 O 4.429014 1.220499 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 0.998966 -0.866123 1.379654 2 6 0 1.497499 -1.354899 0.062493 3 6 0 1.284367 1.342361 0.201354 4 6 0 1.012546 0.645975 1.490468 5 1 0 -0.038830 -1.252789 1.566943 6 1 0 1.633990 -1.311100 2.194957 7 1 0 0.048227 1.007082 1.937463 8 1 0 1.839175 0.953300 2.191850 9 1 0 1.048993 2.419976 0.190413 10 1 0 1.445801 -2.443747 -0.097124 11 6 0 2.245639 0.815464 -0.657367 12 1 0 2.776019 1.450054 -1.379387 13 6 0 2.353735 -0.592426 -0.708753 14 1 0 3.008152 -1.035343 -1.473563 15 8 0 -2.095100 0.007454 0.272024 16 6 0 -0.287675 0.721190 -1.074816 17 6 0 -0.298642 -0.713626 -1.083660 18 1 0 0.067822 1.356647 -1.891155 19 1 0 0.067700 -1.368158 -1.876729 20 6 0 -1.452475 -1.135103 -0.247598 21 8 0 -1.948790 -2.206472 0.060779 22 6 0 -1.428857 1.144555 -0.211875 23 8 0 -1.887069 2.221501 0.134314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220094 0.8676583 0.6671499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6069956529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999255 -0.026814 0.001375 -0.027736 Ang= -4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.473015332082E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9990 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 0.001894313 -0.002196610 -0.000324805 2 6 -0.006598287 -0.004678172 -0.002034024 3 6 -0.000897881 0.005177014 0.000813059 4 6 -0.001564434 0.002194608 0.000336080 5 1 -0.001034847 -0.001376839 0.000187597 6 1 0.001524384 0.000521139 0.001215018 7 1 0.000405890 0.000239958 -0.000869066 8 1 -0.001677087 0.000325199 -0.000293133 9 1 0.000434520 0.000620408 -0.000047519 10 1 -0.000647705 -0.000660918 -0.001791853 11 6 0.001158226 -0.016424013 0.001892763 12 1 0.000390640 -0.000673366 0.000492284 13 6 0.006134145 0.021183459 0.002864058 14 1 -0.000684759 -0.002635589 -0.000716990 15 8 -0.001208626 -0.001059540 -0.000293312 16 6 -0.001208809 -0.026686488 -0.002189445 17 6 -0.000983431 0.022971581 -0.001639272 18 1 -0.001222779 -0.000701142 -0.000523749 19 1 0.000187030 0.002041448 -0.000232268 20 6 0.002519793 0.001215038 0.001888513 21 8 -0.000075120 -0.001301677 0.000084245 22 6 0.003336565 0.000629163 0.000558118 23 8 -0.000181740 0.001275338 0.000623700 ------------------------------------------------------------------- Cartesian Forces: Max 0.026686488 RMS 0.005638106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020622942 RMS 0.002361476 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 --- -0.10171 -0.00385 0.00385 0.00642 0.00888 Eigenvalues --- 0.01127 0.01334 0.01400 0.01981 0.02176 Eigenvalues --- 0.02450 0.02663 0.02868 0.03017 0.03323 Eigenvalues --- 0.03525 0.03661 0.03788 0.03959 0.04008 Eigenvalues --- 0.04232 0.04341 0.04682 0.04795 0.05208 Eigenvalues --- 0.06286 0.06519 0.06564 0.07220 0.07270 Eigenvalues --- 0.07943 0.08618 0.09538 0.10638 0.11576 Eigenvalues --- 0.12142 0.14996 0.16153 0.19225 0.25848 Eigenvalues --- 0.26112 0.29488 0.29781 0.30155 0.31126 Eigenvalues --- 0.31691 0.31833 0.32007 0.32300 0.32651 Eigenvalues --- 0.33142 0.33374 0.33720 0.34843 0.37342 Eigenvalues --- 0.37777 0.38944 0.45694 0.46991 0.47737 Eigenvalues --- 0.53732 1.10494 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.63419 0.52866 0.15072 0.13184 -0.12837 R6 D85 A15 D67 A9 1 -0.11729 -0.11585 -0.11426 0.11343 -0.10598 RFO step: Lambda0=1.772050723D-05 Lambda=-8.47690700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05629411 RMS(Int)= 0.00224732 Iteration 2 RMS(Cart)= 0.00247983 RMS(Int)= 0.00060470 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00060469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81712 -0.00163 0.00000 -0.02334 -0.02345 2.79367 R2 2.86523 0.00220 0.00000 0.01373 0.01340 2.87863 R3 2.12256 0.00091 0.00000 0.00035 0.00035 2.12291 R4 2.12624 0.00015 0.00000 0.00261 0.00261 2.12885 R5 2.08191 0.00066 0.00000 0.00094 0.00094 2.08285 R6 2.61119 0.00673 0.00000 0.04173 0.04206 2.65325 R7 4.20481 0.00083 0.00000 -0.13055 -0.12992 4.07489 R8 2.81604 0.00107 0.00000 0.00652 0.00638 2.82242 R9 2.08451 0.00053 0.00000 -0.00124 -0.00124 2.08327 R10 2.63145 0.00325 0.00000 0.01558 0.01605 2.64750 R11 4.00238 0.00279 0.00000 0.13171 0.13074 4.13312 R12 2.12131 0.00031 0.00000 0.00188 0.00188 2.12319 R13 2.12936 0.00033 0.00000 -0.00018 -0.00018 2.12918 R14 2.07467 -0.00007 0.00000 0.00664 0.00664 2.08131 R15 2.67012 -0.01445 0.00000 -0.06499 -0.06411 2.60601 R16 2.07816 -0.00001 0.00000 0.00122 0.00122 2.07938 R17 2.66472 -0.00094 0.00000 0.00011 -0.00006 2.66466 R18 2.65305 -0.00015 0.00000 0.01222 0.01221 2.66527 R19 2.71154 -0.02062 0.00000 -0.07046 -0.07084 2.64070 R20 2.06715 -0.00138 0.00000 -0.00047 -0.00047 2.06668 R21 2.81956 -0.00207 0.00000 -0.01197 -0.01182 2.80774 R22 2.06281 -0.00089 0.00000 0.00236 0.00236 2.06517 R23 2.80799 -0.00182 0.00000 0.01111 0.01102 2.81901 R24 2.30613 0.00119 0.00000 0.00098 0.00098 2.30711 R25 2.30641 0.00100 0.00000 0.00037 0.00037 2.30677 A1 1.96987 -0.00068 0.00000 -0.00772 -0.01039 1.95947 A2 1.92138 -0.00004 0.00000 0.01070 0.01169 1.93307 A3 1.89845 -0.00016 0.00000 -0.01551 -0.01505 1.88341 A4 1.91708 0.00035 0.00000 0.01028 0.01116 1.92824 A5 1.91388 0.00055 0.00000 -0.00586 -0.00543 1.90845 A6 1.83848 0.00003 0.00000 0.00891 0.00860 1.84708 A7 2.02235 -0.00049 0.00000 0.00894 0.00989 2.03225 A8 2.11702 0.00074 0.00000 0.00163 -0.00050 2.11651 A9 1.66160 -0.00005 0.00000 0.06088 0.06099 1.72259 A10 2.08700 -0.00014 0.00000 -0.02252 -0.02210 2.06489 A11 1.74399 0.00034 0.00000 -0.03315 -0.03412 1.70988 A12 1.62449 -0.00053 0.00000 0.00541 0.00567 1.63016 A13 2.01107 -0.00021 0.00000 0.00839 0.00854 2.01961 A14 2.07437 0.00044 0.00000 0.01103 0.00965 2.08403 A15 1.82223 -0.00139 0.00000 -0.05475 -0.05485 1.76738 A16 2.10695 -0.00006 0.00000 0.00161 0.00165 2.10860 A17 1.69326 0.00123 0.00000 0.01356 0.01379 1.70706 A18 1.60064 -0.00021 0.00000 -0.00654 -0.00662 1.59402 A19 1.98718 -0.00246 0.00000 0.00659 0.00399 1.99117 A20 1.92008 0.00064 0.00000 -0.00080 0.00026 1.92033 A21 1.90082 0.00101 0.00000 0.00046 0.00083 1.90164 A22 1.92926 0.00074 0.00000 -0.00686 -0.00618 1.92308 A23 1.85167 0.00078 0.00000 0.01052 0.01138 1.86305 A24 1.86984 -0.00062 0.00000 -0.01052 -0.01088 1.85896 A25 2.11805 -0.00014 0.00000 0.02474 0.02498 2.14302 A26 2.04009 0.00212 0.00000 0.01315 0.01275 2.05284 A27 2.11188 -0.00215 0.00000 -0.03925 -0.03909 2.07279 A28 2.07386 -0.00059 0.00000 -0.00918 -0.00980 2.06407 A29 2.13492 -0.00256 0.00000 -0.08452 -0.08446 2.05047 A30 2.06250 0.00301 0.00000 0.09676 0.09720 2.15969 A31 1.88913 -0.00447 0.00000 -0.00947 -0.00969 1.87944 A32 1.87828 0.00218 0.00000 -0.01802 -0.01879 1.85948 A33 1.60888 -0.00037 0.00000 -0.02462 -0.02453 1.58435 A34 1.70721 -0.00215 0.00000 -0.00763 -0.00694 1.70027 A35 2.18802 -0.00183 0.00000 0.00661 0.00606 2.19407 A36 1.85610 0.00297 0.00000 0.02871 0.02856 1.88467 A37 2.11220 -0.00107 0.00000 -0.00880 -0.00950 2.10271 A38 1.85339 0.00132 0.00000 0.03065 0.03083 1.88422 A39 1.50126 0.00060 0.00000 0.06082 0.06152 1.56278 A40 1.82889 -0.00278 0.00000 -0.04268 -0.04263 1.78626 A41 2.21617 -0.00163 0.00000 -0.02453 -0.02668 2.18948 A42 1.86095 0.00218 0.00000 -0.00413 -0.00403 1.85692 A43 2.09359 -0.00040 0.00000 -0.00011 -0.00008 2.09351 A44 1.90857 -0.00004 0.00000 -0.00063 -0.00086 1.90771 A45 2.01848 0.00057 0.00000 0.00657 0.00668 2.02516 A46 2.35605 -0.00053 0.00000 -0.00600 -0.00589 2.35016 A47 1.90974 -0.00065 0.00000 -0.01442 -0.01428 1.89546 A48 2.02500 0.00129 0.00000 0.00877 0.00868 2.03368 A49 2.34839 -0.00064 0.00000 0.00555 0.00545 2.35384 D1 -3.07280 0.00068 0.00000 0.07391 0.07361 -2.99918 D2 0.42623 0.00040 0.00000 0.11464 0.11485 0.54109 D3 -1.26326 0.00094 0.00000 0.07004 0.06972 -1.19354 D4 -0.92392 0.00062 0.00000 0.08970 0.08936 -0.83456 D5 2.57511 0.00034 0.00000 0.13042 0.13060 2.70570 D6 0.88561 0.00088 0.00000 0.08583 0.08546 0.97108 D7 1.08225 0.00054 0.00000 0.09748 0.09744 1.17969 D8 -1.70190 0.00026 0.00000 0.13820 0.13868 -1.56323 D9 2.89179 0.00080 0.00000 0.09361 0.09354 2.98533 D10 0.17872 -0.00054 0.00000 -0.14452 -0.14424 0.03449 D11 2.35522 -0.00089 0.00000 -0.14930 -0.14924 2.20598 D12 -1.88348 -0.00067 0.00000 -0.16220 -0.16174 -2.04521 D13 -1.97253 -0.00027 0.00000 -0.16053 -0.16028 -2.13281 D14 0.20396 -0.00062 0.00000 -0.16532 -0.16528 0.03868 D15 2.24845 -0.00040 0.00000 -0.17821 -0.17778 2.07067 D16 2.29815 -0.00081 0.00000 -0.17375 -0.17389 2.12427 D17 -1.80854 -0.00116 0.00000 -0.17854 -0.17889 -1.98743 D18 0.23595 -0.00095 0.00000 -0.19143 -0.19138 0.04457 D19 -0.55856 -0.00087 0.00000 -0.02143 -0.02129 -0.57986 D20 2.75129 -0.00018 0.00000 -0.05236 -0.05160 2.69970 D21 2.95341 -0.00110 0.00000 0.01427 0.01419 2.96760 D22 -0.01992 -0.00040 0.00000 -0.01666 -0.01611 -0.03603 D23 1.15163 -0.00115 0.00000 0.05392 0.05426 1.20590 D24 -1.82170 -0.00046 0.00000 0.02299 0.02396 -1.79774 D25 1.18934 0.00090 0.00000 -0.00232 -0.00321 1.18613 D26 -2.86997 -0.00044 0.00000 -0.00496 -0.00389 -2.87386 D27 -0.77641 -0.00090 0.00000 0.00794 0.00774 -0.76868 D28 -3.04420 0.00045 0.00000 0.01539 0.01431 -3.02989 D29 -0.82033 -0.00089 0.00000 0.01275 0.01362 -0.80670 D30 1.27323 -0.00135 0.00000 0.02565 0.02525 1.29848 D31 -0.93682 0.00024 0.00000 -0.01202 -0.01245 -0.94927 D32 1.28705 -0.00111 0.00000 -0.01467 -0.01313 1.27392 D33 -2.90258 -0.00156 0.00000 -0.00176 -0.00150 -2.90408 D34 2.88030 -0.00018 0.00000 0.05243 0.05257 2.93287 D35 0.70873 0.00023 0.00000 0.05395 0.05412 0.76285 D36 -1.31268 0.00016 0.00000 0.06395 0.06378 -1.24890 D37 -0.70240 0.00017 0.00000 0.10077 0.10149 -0.60091 D38 -2.87397 0.00059 0.00000 0.10229 0.10304 -2.77093 D39 1.38781 0.00051 0.00000 0.11229 0.11270 1.50051 D40 1.04602 -0.00077 0.00000 0.06374 0.06374 1.10976 D41 -1.12555 -0.00035 0.00000 0.06525 0.06529 -1.06026 D42 3.13623 -0.00043 0.00000 0.07526 0.07495 -3.07200 D43 -2.69955 -0.00025 0.00000 -0.01271 -0.01294 -2.71250 D44 0.61405 0.00100 0.00000 0.00009 -0.00014 0.61391 D45 -0.02390 0.00009 0.00000 0.04029 0.04044 0.01653 D46 -2.99348 0.00135 0.00000 0.05309 0.05324 -2.94024 D47 1.70748 0.00139 0.00000 0.05239 0.05277 1.76025 D48 -1.26209 0.00265 0.00000 0.06518 0.06557 -1.19653 D49 -0.94775 -0.00198 0.00000 -0.02021 -0.01987 -0.96762 D50 3.09616 -0.00048 0.00000 -0.01133 -0.01122 3.08494 D51 0.97173 0.00096 0.00000 0.00317 0.00342 0.97515 D52 -3.01347 -0.00181 0.00000 -0.01879 -0.01863 -3.03209 D53 1.03044 -0.00031 0.00000 -0.00991 -0.00997 1.02047 D54 -1.09399 0.00113 0.00000 0.00459 0.00467 -1.08932 D55 1.15372 -0.00185 0.00000 -0.02085 -0.02071 1.13301 D56 -1.08555 -0.00034 0.00000 -0.01196 -0.01206 -1.09761 D57 3.07320 0.00110 0.00000 0.00253 0.00258 3.07579 D58 0.02130 -0.00018 0.00000 -0.04216 -0.04247 -0.02117 D59 3.00166 -0.00136 0.00000 -0.02967 -0.02848 2.97318 D60 -2.94892 0.00087 0.00000 -0.03610 -0.03668 -2.98560 D61 0.03143 -0.00032 0.00000 -0.02361 -0.02269 0.00874 D62 0.02181 0.00039 0.00000 0.00736 0.00758 0.02939 D63 -3.10783 0.00051 0.00000 0.01135 0.01160 -3.09622 D64 -0.01235 -0.00070 0.00000 -0.02076 -0.02036 -0.03271 D65 3.11952 -0.00050 0.00000 -0.02943 -0.02895 3.09057 D66 -0.11360 0.00085 0.00000 0.01202 0.01225 -0.10136 D67 -1.81281 -0.00035 0.00000 -0.08256 -0.08157 -1.89437 D68 1.82983 -0.00077 0.00000 -0.02459 -0.02448 1.80535 D69 1.73512 0.00118 0.00000 -0.03230 -0.03267 1.70245 D70 0.03591 -0.00002 0.00000 -0.12688 -0.12648 -0.09057 D71 -2.60464 -0.00044 0.00000 -0.06891 -0.06940 -2.67403 D72 -1.92865 0.00123 0.00000 0.01592 0.01619 -1.91247 D73 2.65533 0.00002 0.00000 -0.07867 -0.07762 2.57770 D74 0.01478 -0.00040 0.00000 -0.02069 -0.02054 -0.00576 D75 -1.93966 -0.00162 0.00000 0.04085 0.04161 -1.89805 D76 1.21420 -0.00189 0.00000 0.05181 0.05246 1.26666 D77 -0.00206 0.00070 0.00000 0.02616 0.02610 0.02403 D78 -3.13139 0.00043 0.00000 0.03711 0.03695 -3.09444 D79 2.64500 0.00039 0.00000 0.07672 0.07672 2.72172 D80 -0.48433 0.00012 0.00000 0.08768 0.08757 -0.39675 D81 1.93740 0.00114 0.00000 0.02327 0.02332 1.96072 D82 -1.21944 0.00100 0.00000 0.01832 0.01837 -1.20107 D83 -0.02297 -0.00004 0.00000 0.00901 0.00859 -0.01438 D84 3.10338 -0.00018 0.00000 0.00406 0.00364 3.10702 D85 -2.70574 0.00007 0.00000 0.07039 0.07097 -2.63477 D86 0.42061 -0.00007 0.00000 0.06545 0.06602 0.48663 Item Value Threshold Converged? Maximum Force 0.020623 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.224054 0.001800 NO RMS Displacement 0.056403 0.001200 NO Predicted change in Energy=-6.398673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307860 1.183206 1.210381 2 6 0 0.131873 0.875973 1.075142 3 6 0 -0.363278 3.522549 1.001997 4 6 0 -1.582321 2.681505 1.195145 5 1 0 -1.902178 0.666572 0.409194 6 1 0 -1.664729 0.748336 2.186405 7 1 0 -2.349081 2.924263 0.410610 8 1 0 -2.030341 2.981610 2.184439 9 1 0 -0.546559 4.587092 0.781810 10 1 0 0.396465 -0.185177 0.938082 11 6 0 0.856036 3.102500 1.549379 12 1 0 1.670808 3.801006 1.796932 13 6 0 1.113035 1.747835 1.573646 14 1 0 2.090549 1.315787 1.835549 15 8 0 -1.630419 2.003392 -2.057570 16 6 0 0.266098 2.908991 -1.000768 17 6 0 0.412558 1.519788 -0.963609 18 1 0 1.081562 3.637537 -0.983888 19 1 0 1.363267 0.981672 -0.993386 20 6 0 -0.786460 0.951633 -1.645436 21 8 0 -1.161536 -0.176527 -1.923108 22 6 0 -1.005611 3.217529 -1.704430 23 8 0 -1.577836 4.242536 -2.039111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478348 0.000000 3 C 2.531440 2.693490 0.000000 4 C 1.523306 2.492550 1.493563 0.000000 5 H 1.123398 2.150511 3.297914 2.186317 0.000000 6 H 1.126539 2.116359 3.285248 2.174058 1.794866 7 H 2.180609 3.285152 2.156641 1.123543 2.301498 8 H 2.169108 3.215497 2.114210 1.126715 2.920158 9 H 3.514213 3.784008 1.102418 2.207920 4.164975 10 H 2.202576 1.102195 3.785304 3.492784 2.507780 11 C 2.912226 2.388878 1.400998 2.499661 3.852469 12 H 4.008664 3.383064 2.201582 3.492604 4.951436 13 C 2.512271 1.404040 2.378213 2.877490 3.408312 14 H 3.457977 2.146641 3.403803 3.970552 4.289271 15 O 3.384709 3.767046 3.643411 3.322997 2.818842 16 C 3.216343 2.908708 2.187153 2.879312 3.423136 17 C 2.792733 2.156337 2.911457 3.160594 2.823220 18 H 4.067910 3.573198 2.458562 3.571898 4.435089 19 H 3.468735 2.409629 3.663137 4.044205 3.567864 20 C 2.912245 2.872386 3.714512 3.419760 2.355333 21 O 3.418923 3.430767 4.782952 4.250754 2.588243 22 C 3.567345 3.808251 2.798282 3.004572 3.432000 23 O 4.471194 4.894427 3.352890 3.591274 4.345907 6 7 8 9 10 6 H 0.000000 7 H 2.890751 0.000000 8 H 2.263004 1.803151 0.000000 9 H 4.237833 2.480297 2.597411 0.000000 10 H 2.584237 4.181491 4.179873 4.867059 0.000000 11 C 3.507442 3.406075 2.957886 2.181845 3.375457 12 H 4.538313 4.341668 3.810522 2.562249 4.272145 13 C 3.015037 3.837042 3.431630 3.382697 2.157301 14 H 3.814082 4.932339 4.458523 4.331990 2.434802 15 O 4.425796 2.730640 4.371669 3.989028 4.227532 16 C 4.307504 2.971764 3.927397 2.579538 3.653767 17 C 3.851344 3.389348 4.244395 3.657150 2.554133 18 H 5.093167 3.771299 4.489151 2.582659 4.333182 19 H 4.397076 4.418868 5.061117 4.449473 2.454956 20 C 3.936457 3.249674 4.509545 4.377858 3.060427 21 O 4.242248 4.058497 5.253627 5.512426 3.257891 22 C 4.655099 2.522759 4.028528 2.875382 4.530684 23 O 5.483790 2.886831 4.430921 3.023218 5.689128 11 12 13 14 15 11 C 0.000000 12 H 1.101383 0.000000 13 C 1.379041 2.139270 0.000000 14 H 2.190493 2.520711 1.100360 0.000000 15 O 4.516701 5.383931 4.558244 5.429069 0.000000 16 C 2.624638 3.255154 2.948423 3.729828 2.352386 17 C 3.002792 3.795752 2.642033 3.269948 2.367357 18 H 2.598955 2.847261 3.180085 3.789169 3.343362 19 H 3.349754 3.978580 2.690590 2.939974 3.337448 20 C 4.186988 5.099705 3.821585 4.530678 1.410078 21 O 5.184668 6.138537 4.593924 5.189467 2.233826 22 C 3.750499 4.445582 4.170665 5.072897 1.410398 23 O 4.483377 5.046173 5.149401 6.085712 2.239837 16 17 18 19 20 16 C 0.000000 17 C 1.397396 0.000000 18 H 1.093638 2.220999 0.000000 19 H 2.217745 1.092842 2.670780 0.000000 20 C 2.314028 1.491755 3.337848 2.246641 0.000000 21 O 3.522680 2.505174 4.523351 2.929239 1.220872 22 C 1.485793 2.332883 2.247639 3.334100 2.277234 23 O 2.501317 3.540018 2.924366 4.514073 3.407535 21 22 23 21 O 0.000000 22 C 3.404666 0.000000 23 O 4.440144 1.220693 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 1.019958 -0.897902 1.360915 2 6 0 1.461051 -1.307324 0.010611 3 6 0 1.286496 1.368432 0.265069 4 6 0 0.947454 0.616345 1.510117 5 1 0 0.030875 -1.365761 1.615566 6 1 0 1.756517 -1.311499 2.106239 7 1 0 -0.069375 0.918223 1.880627 8 1 0 1.684828 0.942293 2.297216 9 1 0 1.047890 2.444658 0.276386 10 1 0 1.405032 -2.383983 -0.218522 11 6 0 2.260923 0.858466 -0.602815 12 1 0 2.837197 1.495002 -1.292580 13 6 0 2.339624 -0.511316 -0.741592 14 1 0 2.955492 -1.014186 -1.502262 15 8 0 -2.074441 -0.037906 0.292573 16 6 0 -0.317442 0.722582 -1.074296 17 6 0 -0.272293 -0.673754 -1.104689 18 1 0 0.048836 1.390350 -1.859135 19 1 0 0.062058 -1.278813 -1.951102 20 6 0 -1.395499 -1.150100 -0.246298 21 8 0 -1.838285 -2.246684 0.056972 22 6 0 -1.459773 1.125999 -0.214113 23 8 0 -1.960066 2.191482 0.109218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215533 0.8765992 0.6738985 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3994512455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.008946 0.001771 -0.010737 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483530442205E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 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 -0.003669804 0.004901500 0.002750013 2 6 0.011551269 -0.002006452 -0.002819768 3 6 0.003455257 -0.000933802 0.000769325 4 6 0.000102212 0.002434452 -0.000201248 5 1 -0.000569494 -0.000017244 0.000062881 6 1 0.000048145 0.000461467 0.000275237 7 1 0.000694462 -0.000044334 -0.000741783 8 1 -0.000336459 0.000055397 -0.000331630 9 1 0.000675766 -0.000518077 0.000071149 10 1 -0.001503379 -0.001346707 -0.000809644 11 6 -0.001660163 0.014238818 -0.002192165 12 1 -0.003482131 0.003006294 -0.000988614 13 6 -0.005674432 -0.025264428 0.000319384 14 1 0.001586187 0.004899493 0.000763017 15 8 0.000435083 0.000295510 0.000285399 16 6 -0.000691215 0.018166492 0.005000361 17 6 0.000640059 -0.013352557 -0.001808011 18 1 -0.000759600 0.000395938 -0.000037672 19 1 0.000310178 -0.001172809 0.000660575 20 6 -0.000151410 -0.002986347 -0.001538106 21 8 -0.000144951 0.000609761 0.000452747 22 6 -0.000369453 -0.000468716 -0.000906616 23 8 -0.000486126 -0.001353650 0.000965168 ------------------------------------------------------------------- Cartesian Forces: Max 0.025264428 RMS 0.004969300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017544680 RMS 0.002305981 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 11 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10158 -0.00393 0.00198 0.00596 0.00884 Eigenvalues --- 0.01052 0.01306 0.01367 0.02068 0.02212 Eigenvalues --- 0.02525 0.02665 0.02926 0.03049 0.03463 Eigenvalues --- 0.03567 0.03657 0.03901 0.03966 0.04027 Eigenvalues --- 0.04244 0.04375 0.04712 0.04965 0.05783 Eigenvalues --- 0.06305 0.06562 0.06893 0.07243 0.07362 Eigenvalues --- 0.08286 0.08767 0.09508 0.10683 0.11591 Eigenvalues --- 0.12218 0.14994 0.16159 0.19242 0.25884 Eigenvalues --- 0.26126 0.29523 0.29890 0.30353 0.31112 Eigenvalues --- 0.31692 0.31877 0.32025 0.32301 0.32643 Eigenvalues --- 0.33238 0.33372 0.33778 0.35158 0.37696 Eigenvalues --- 0.37881 0.39623 0.45967 0.47385 0.47837 Eigenvalues --- 0.54091 1.10496 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.63118 0.53318 0.14888 0.13022 -0.12930 D85 R6 A15 D67 A9 1 -0.11810 -0.11530 -0.11183 0.11113 -0.10872 RFO step: Lambda0=1.361452577D-06 Lambda=-6.79001974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06734819 RMS(Int)= 0.00348357 Iteration 2 RMS(Cart)= 0.00366498 RMS(Int)= 0.00091229 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00091214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79367 0.00655 0.00000 0.03693 0.03678 2.83045 R2 2.87863 0.00129 0.00000 -0.00029 -0.00040 2.87823 R3 2.12291 0.00026 0.00000 0.00198 0.00198 2.12490 R4 2.12885 0.00005 0.00000 0.00132 0.00132 2.13017 R5 2.08285 0.00104 0.00000 0.00072 0.00072 2.08357 R6 2.65325 -0.00403 0.00000 -0.02711 -0.02704 2.62622 R7 4.07489 -0.00055 0.00000 -0.05218 -0.05198 4.02291 R8 2.82242 -0.00193 0.00000 -0.01390 -0.01378 2.80865 R9 2.08327 -0.00063 0.00000 0.00074 0.00074 2.08400 R10 2.64750 -0.00554 0.00000 -0.04027 -0.04033 2.60717 R11 4.13312 -0.00289 0.00000 -0.01088 -0.01100 4.12212 R12 2.12319 0.00003 0.00000 0.00099 0.00099 2.12418 R13 2.12918 -0.00014 0.00000 -0.00178 -0.00178 2.12740 R14 2.08131 -0.00089 0.00000 -0.00643 -0.00643 2.07488 R15 2.60601 0.01754 0.00000 0.06714 0.06715 2.67316 R16 2.07938 -0.00033 0.00000 -0.00602 -0.00602 2.07336 R17 2.66466 0.00074 0.00000 -0.00012 0.00003 2.66469 R18 2.66527 0.00110 0.00000 -0.00072 -0.00064 2.66463 R19 2.64070 0.01482 0.00000 0.03939 0.03926 2.67995 R20 2.06668 -0.00030 0.00000 -0.00590 -0.00590 2.06078 R21 2.80774 0.00017 0.00000 -0.00437 -0.00445 2.80330 R22 2.06517 0.00083 0.00000 0.00129 0.00129 2.06646 R23 2.81901 0.00048 0.00000 -0.00436 -0.00435 2.81465 R24 2.30711 -0.00062 0.00000 -0.00084 -0.00084 2.30627 R25 2.30677 -0.00117 0.00000 -0.00040 -0.00040 2.30637 A1 1.95947 0.00212 0.00000 0.03881 0.03511 1.99459 A2 1.93307 -0.00069 0.00000 -0.00573 -0.00519 1.92788 A3 1.88341 -0.00017 0.00000 -0.03182 -0.03011 1.85330 A4 1.92824 -0.00113 0.00000 -0.00277 -0.00243 1.92582 A5 1.90845 -0.00056 0.00000 -0.01962 -0.01755 1.89090 A6 1.84708 0.00036 0.00000 0.01873 0.01804 1.86512 A7 2.03225 0.00144 0.00000 0.00538 0.00587 2.03812 A8 2.11651 -0.00335 0.00000 -0.05627 -0.05698 2.05953 A9 1.72259 -0.00099 0.00000 -0.00201 -0.00234 1.72025 A10 2.06489 0.00182 0.00000 0.04407 0.04433 2.10922 A11 1.70988 -0.00005 0.00000 -0.03737 -0.03789 1.67199 A12 1.63016 0.00123 0.00000 0.05521 0.05645 1.68660 A13 2.01961 -0.00018 0.00000 0.01582 0.01555 2.03516 A14 2.08403 -0.00002 0.00000 0.01279 0.01197 2.09600 A15 1.76738 0.00041 0.00000 -0.03555 -0.03594 1.73144 A16 2.10860 0.00011 0.00000 -0.01195 -0.01191 2.09669 A17 1.70706 -0.00026 0.00000 -0.02370 -0.02319 1.68387 A18 1.59402 0.00007 0.00000 0.01549 0.01582 1.60983 A19 1.99117 0.00135 0.00000 -0.02155 -0.02435 1.96682 A20 1.92033 -0.00045 0.00000 0.00454 0.00403 1.92436 A21 1.90164 -0.00025 0.00000 0.00607 0.00837 1.91001 A22 1.92308 -0.00056 0.00000 0.00245 0.00377 1.92685 A23 1.86305 -0.00048 0.00000 0.02220 0.02261 1.88566 A24 1.85896 0.00034 0.00000 -0.01277 -0.01325 1.84571 A25 2.14302 -0.00475 0.00000 -0.10054 -0.10092 2.04211 A26 2.05284 0.00040 0.00000 0.02620 0.02531 2.07815 A27 2.07279 0.00444 0.00000 0.08208 0.08250 2.15529 A28 2.06407 -0.00089 0.00000 -0.02152 -0.02192 2.04215 A29 2.05047 0.00564 0.00000 0.13927 0.13934 2.18981 A30 2.15969 -0.00481 0.00000 -0.11956 -0.11905 2.04065 A31 1.87944 0.00320 0.00000 0.00527 0.00514 1.88458 A32 1.85948 0.00106 0.00000 0.00539 0.00447 1.86396 A33 1.58435 -0.00061 0.00000 -0.03788 -0.03725 1.54710 A34 1.70027 0.00015 0.00000 -0.01451 -0.01403 1.68624 A35 2.19407 0.00122 0.00000 0.02031 0.01990 2.21397 A36 1.88467 -0.00263 0.00000 -0.01150 -0.01163 1.87304 A37 2.10271 0.00124 0.00000 0.01509 0.01431 2.11702 A38 1.88422 -0.00161 0.00000 -0.00240 -0.00314 1.88108 A39 1.56278 -0.00005 0.00000 0.01487 0.01510 1.57788 A40 1.78626 0.00106 0.00000 0.00049 0.00091 1.78717 A41 2.18948 0.00139 0.00000 0.00263 0.00270 2.19219 A42 1.85692 -0.00054 0.00000 0.00049 0.00041 1.85733 A43 2.09351 -0.00046 0.00000 -0.01153 -0.01157 2.08194 A44 1.90771 -0.00063 0.00000 -0.00118 -0.00140 1.90631 A45 2.02516 0.00014 0.00000 0.00087 0.00092 2.02608 A46 2.35016 0.00050 0.00000 0.00059 0.00063 2.35079 A47 1.89546 0.00061 0.00000 0.00575 0.00543 1.90089 A48 2.03368 -0.00112 0.00000 -0.00974 -0.00960 2.02409 A49 2.35384 0.00052 0.00000 0.00382 0.00397 2.35781 D1 -2.99918 0.00077 0.00000 0.12276 0.12453 -2.87465 D2 0.54109 0.00056 0.00000 0.13060 0.13147 0.67256 D3 -1.19354 0.00057 0.00000 0.08014 0.08126 -1.11228 D4 -0.83456 0.00033 0.00000 0.14332 0.14371 -0.69086 D5 2.70570 0.00012 0.00000 0.15116 0.15065 2.85635 D6 0.97108 0.00013 0.00000 0.10071 0.10044 1.07151 D7 1.17969 0.00028 0.00000 0.14442 0.14550 1.32519 D8 -1.56323 0.00007 0.00000 0.15226 0.15245 -1.41078 D9 2.98533 0.00008 0.00000 0.10181 0.10224 3.08757 D10 0.03449 -0.00063 0.00000 -0.13937 -0.14009 -0.10560 D11 2.20598 -0.00072 0.00000 -0.14865 -0.14996 2.05602 D12 -2.04521 -0.00071 0.00000 -0.15797 -0.15881 -2.20402 D13 -2.13281 -0.00042 0.00000 -0.15814 -0.15767 -2.29048 D14 0.03868 -0.00051 0.00000 -0.16743 -0.16754 -0.12886 D15 2.07067 -0.00050 0.00000 -0.17675 -0.17639 1.89429 D16 2.12427 0.00013 0.00000 -0.16772 -0.16782 1.95644 D17 -1.98743 0.00003 0.00000 -0.17700 -0.17769 -2.16512 D18 0.04457 0.00004 0.00000 -0.18632 -0.18654 -0.14198 D19 -0.57986 0.00033 0.00000 -0.05118 -0.04906 -0.62891 D20 2.69970 0.00121 0.00000 -0.02754 -0.02578 2.67392 D21 2.96760 0.00023 0.00000 -0.03413 -0.03210 2.93550 D22 -0.03603 0.00110 0.00000 -0.01049 -0.00883 -0.04485 D23 1.20590 -0.00071 0.00000 -0.02942 -0.03026 1.17564 D24 -1.79774 0.00017 0.00000 -0.00577 -0.00698 -1.80471 D25 1.18613 -0.00282 0.00000 0.00264 0.00224 1.18837 D26 -2.87386 -0.00173 0.00000 0.01088 0.01052 -2.86334 D27 -0.76868 -0.00209 0.00000 0.00276 0.00253 -0.76615 D28 -3.02989 -0.00158 0.00000 -0.00159 -0.00120 -3.03109 D29 -0.80670 -0.00048 0.00000 0.00665 0.00708 -0.79962 D30 1.29848 -0.00085 0.00000 -0.00147 -0.00091 1.29758 D31 -0.94927 0.00051 0.00000 0.04860 0.04841 -0.90086 D32 1.27392 0.00160 0.00000 0.05684 0.05669 1.33061 D33 -2.90408 0.00124 0.00000 0.04872 0.04871 -2.85538 D34 2.93287 0.00003 0.00000 0.04925 0.04710 2.97997 D35 0.76285 0.00007 0.00000 0.05746 0.05688 0.81972 D36 -1.24890 0.00022 0.00000 0.05911 0.05805 -1.19084 D37 -0.60091 -0.00016 0.00000 0.09031 0.08868 -0.51224 D38 -2.77093 -0.00013 0.00000 0.09852 0.09845 -2.67248 D39 1.50051 0.00002 0.00000 0.10017 0.09963 1.60014 D40 1.10976 0.00017 0.00000 0.09097 0.08885 1.19861 D41 -1.06026 0.00020 0.00000 0.09918 0.09863 -0.96163 D42 -3.07200 0.00035 0.00000 0.10083 0.09981 -2.97220 D43 -2.71250 0.00103 0.00000 0.05131 0.04954 -2.66295 D44 0.61391 -0.00004 0.00000 -0.00686 -0.00748 0.60643 D45 0.01653 0.00076 0.00000 0.10122 0.09910 0.11564 D46 -2.94024 -0.00032 0.00000 0.04305 0.04208 -2.89816 D47 1.76025 0.00051 0.00000 0.08137 0.08002 1.84027 D48 -1.19653 -0.00056 0.00000 0.02321 0.02299 -1.17353 D49 -0.96762 0.00070 0.00000 0.00186 0.00238 -0.96525 D50 3.08494 -0.00063 0.00000 -0.00661 -0.00589 3.07905 D51 0.97515 -0.00180 0.00000 -0.01448 -0.01415 0.96100 D52 -3.03209 0.00086 0.00000 0.00165 0.00107 -3.03102 D53 1.02047 -0.00047 0.00000 -0.00682 -0.00719 1.01327 D54 -1.08932 -0.00164 0.00000 -0.01469 -0.01545 -1.10477 D55 1.13301 0.00076 0.00000 0.01370 0.01313 1.14614 D56 -1.09761 -0.00057 0.00000 0.00523 0.00486 -1.09275 D57 3.07579 -0.00174 0.00000 -0.00263 -0.00339 3.07239 D58 -0.02117 0.00097 0.00000 0.00818 0.00890 -0.01227 D59 2.97318 0.00094 0.00000 0.00551 0.00897 2.98215 D60 -2.98560 0.00092 0.00000 -0.02787 -0.03169 -3.01729 D61 0.00874 0.00090 0.00000 -0.03054 -0.03161 -0.02287 D62 0.02939 -0.00019 0.00000 0.01888 0.01861 0.04800 D63 -3.09622 -0.00069 0.00000 0.00422 0.00393 -3.09229 D64 -0.03271 0.00000 0.00000 -0.03619 -0.03630 -0.06901 D65 3.09057 0.00031 0.00000 -0.04373 -0.04374 3.04682 D66 -0.10136 -0.00092 0.00000 -0.04621 -0.04616 -0.14752 D67 -1.89437 -0.00024 0.00000 -0.06524 -0.06501 -1.95938 D68 1.80535 -0.00064 0.00000 -0.04646 -0.04628 1.75907 D69 1.70245 -0.00029 0.00000 -0.08220 -0.08260 1.61985 D70 -0.09057 0.00039 0.00000 -0.10123 -0.10144 -0.19201 D71 -2.67403 -0.00001 0.00000 -0.08244 -0.08272 -2.75675 D72 -1.91247 -0.00050 0.00000 -0.02772 -0.02782 -1.94029 D73 2.57770 0.00018 0.00000 -0.04676 -0.04666 2.53104 D74 -0.00576 -0.00022 0.00000 -0.02797 -0.02794 -0.03370 D75 -1.89805 -0.00045 0.00000 0.04350 0.04388 -1.85417 D76 1.26666 -0.00081 0.00000 0.05322 0.05356 1.32022 D77 0.02403 0.00008 0.00000 0.04067 0.04045 0.06448 D78 -3.09444 -0.00028 0.00000 0.05038 0.05013 -3.04431 D79 2.72172 -0.00005 0.00000 0.09397 0.09391 2.81563 D80 -0.39675 -0.00041 0.00000 0.10368 0.10359 -0.29317 D81 1.96072 -0.00124 0.00000 0.00431 0.00383 1.96455 D82 -1.20107 -0.00061 0.00000 0.02282 0.02237 -1.17869 D83 -0.01438 0.00030 0.00000 0.00658 0.00676 -0.00762 D84 3.10702 0.00093 0.00000 0.02509 0.02531 3.13233 D85 -2.63477 -0.00079 0.00000 0.01897 0.01892 -2.61585 D86 0.48663 -0.00017 0.00000 0.03747 0.03746 0.52409 Item Value Threshold Converged? Maximum Force 0.017545 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.264273 0.001800 NO RMS Displacement 0.067203 0.001200 NO Predicted change in Energy=-5.567153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269083 1.183571 1.224136 2 6 0 0.176651 0.841297 1.034030 3 6 0 -0.353015 3.505247 1.009779 4 6 0 -1.577877 2.672092 1.130491 5 1 0 -1.908114 0.605605 0.501656 6 1 0 -1.542548 0.828980 2.258614 7 1 0 -2.273932 2.871848 0.270762 8 1 0 -2.131933 2.998584 2.054496 9 1 0 -0.502899 4.573341 0.779795 10 1 0 0.414488 -0.216555 0.833883 11 6 0 0.832720 3.077278 1.570425 12 1 0 1.550302 3.852051 1.871033 13 6 0 1.126730 1.693658 1.583748 14 1 0 2.138243 1.403730 1.894507 15 8 0 -1.667799 2.045199 -1.995904 16 6 0 0.278774 2.908952 -0.991093 17 6 0 0.395121 1.495605 -0.979939 18 1 0 1.091596 3.632670 -0.921947 19 1 0 1.328475 0.932945 -1.069680 20 6 0 -0.839382 0.966497 -1.623764 21 8 0 -1.261059 -0.148733 -1.884324 22 6 0 -0.993082 3.241902 -1.678204 23 8 0 -1.538337 4.273843 -2.035093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497811 0.000000 3 C 2.505056 2.716204 0.000000 4 C 1.523095 2.537614 1.486272 0.000000 5 H 1.124448 2.164537 3.329331 2.185145 0.000000 6 H 1.127237 2.110783 3.183863 2.161243 1.808434 7 H 2.183786 3.272777 2.153430 1.124068 2.307161 8 H 2.174461 3.320362 2.124310 1.125771 2.861425 9 H 3.503572 3.801918 1.102807 2.212083 4.218403 10 H 2.224199 1.102576 3.804183 3.521616 2.486122 11 C 2.850196 2.391183 1.379655 2.483686 3.842344 12 H 3.935504 3.413522 2.117699 3.424355 4.937129 13 C 2.475768 1.389734 2.408514 2.911645 3.400745 14 H 3.479617 2.214632 3.377200 4.000251 4.353165 15 O 3.357087 3.745914 3.590895 3.189895 2.892747 16 C 3.206250 2.895988 2.181333 2.829201 3.509442 17 C 2.779367 2.128830 2.925294 3.119416 2.879603 18 H 4.022009 3.529127 2.415513 3.501614 4.493109 19 H 3.474437 2.400145 3.710566 4.038845 3.612722 20 C 2.888304 2.848134 3.690170 3.322703 2.406209 21 O 3.381955 3.400582 4.748889 4.140839 2.584688 22 C 3.568820 3.806231 2.775660 2.924968 3.541064 23 O 4.499427 4.913559 3.356630 3.547970 4.475243 6 7 8 9 10 6 H 0.000000 7 H 2.942751 0.000000 8 H 2.257481 1.793860 0.000000 9 H 4.157886 2.508137 2.599707 0.000000 10 H 2.636853 4.133151 4.279168 4.877256 0.000000 11 C 3.342207 3.373812 3.004944 2.155732 3.400992 12 H 4.342223 4.259862 3.784299 2.434480 4.349632 13 C 2.885855 3.831000 3.541656 3.405086 2.172211 14 H 3.743145 4.925363 4.561092 4.273716 2.592600 15 O 4.426714 2.487674 4.186897 3.931030 4.178414 16 C 4.266625 2.847799 3.885249 2.552891 3.621843 17 C 3.832385 3.253020 4.225251 3.657262 2.494357 18 H 4.991529 3.650778 4.433105 2.514598 4.284617 19 H 4.396718 4.305051 5.099193 4.475151 2.404220 20 C 3.947938 3.045903 4.396552 4.347372 3.001972 21 O 4.266040 3.846326 5.116477 5.474516 3.193855 22 C 4.650015 2.361352 3.910145 2.838092 4.500306 23 O 5.504817 2.797080 4.324741 3.014203 5.675228 11 12 13 14 15 11 C 0.000000 12 H 1.097981 0.000000 13 C 1.414575 2.218244 0.000000 14 H 2.147133 2.518035 1.097172 0.000000 15 O 4.476213 5.345473 4.554874 5.480213 0.000000 16 C 2.626131 3.270778 2.970821 3.748334 2.354752 17 C 3.032744 3.874961 2.673382 3.362939 2.364291 18 H 2.566592 2.838886 3.168518 3.741130 3.359718 19 H 3.437163 4.149479 2.767683 3.108661 3.327560 20 C 4.177818 5.123536 3.831775 4.629866 1.410092 21 O 5.169753 6.165446 4.596027 5.314599 2.234105 22 C 3.730180 4.408873 4.187003 5.093951 1.410062 23 O 4.478106 4.997541 5.182272 6.098896 2.232745 16 17 18 19 20 16 C 0.000000 17 C 1.418171 0.000000 18 H 1.090518 2.248441 0.000000 19 H 2.238895 1.093522 2.714121 0.000000 20 C 2.328878 1.489451 3.365962 2.237798 0.000000 21 O 3.538133 2.502936 4.556332 2.922218 1.220427 22 C 1.483440 2.337570 2.251778 3.330347 2.281240 23 O 2.500950 3.545449 2.926899 4.506909 3.405328 21 22 23 21 O 0.000000 22 C 3.407449 0.000000 23 O 4.433824 1.220481 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 1.045804 -0.896921 1.324956 2 6 0 1.477110 -1.300280 -0.051531 3 6 0 1.245281 1.382415 0.305082 4 6 0 0.838160 0.601491 1.502335 5 1 0 0.119509 -1.458335 1.626908 6 1 0 1.869050 -1.225805 2.021207 7 1 0 -0.233139 0.817508 1.765360 8 1 0 1.446649 0.962946 2.377807 9 1 0 0.978488 2.452447 0.299180 10 1 0 1.390199 -2.369585 -0.305908 11 6 0 2.249044 0.914362 -0.517618 12 1 0 2.826038 1.663391 -1.075827 13 6 0 2.378033 -0.479752 -0.719687 14 1 0 3.082540 -0.806252 -1.494835 15 8 0 -2.041299 -0.064273 0.301960 16 6 0 -0.309736 0.733397 -1.080166 17 6 0 -0.257257 -0.683223 -1.120703 18 1 0 0.096731 1.424355 -1.819483 19 1 0 0.049606 -1.284549 -1.980955 20 6 0 -1.361295 -1.170530 -0.247721 21 8 0 -1.779531 -2.271181 0.073351 22 6 0 -1.464834 1.108276 -0.228221 23 8 0 -2.012611 2.156512 0.072965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277198 0.8870470 0.6767462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3218740189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.004995 0.005880 -0.010752 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.471023902739E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 0.000763958 -0.003635434 0.002765395 2 6 -0.005509663 -0.001255864 -0.003085663 3 6 -0.012656267 0.003143791 -0.007542016 4 6 -0.000883781 -0.002415893 -0.001237164 5 1 0.000636127 0.000896261 0.000883499 6 1 -0.001060377 -0.000908573 -0.000729998 7 1 -0.000648470 -0.000449208 0.000326286 8 1 0.000820586 -0.000301632 0.000470256 9 1 -0.001802418 0.000442612 0.001042714 10 1 -0.001389035 -0.000074640 0.002189398 11 6 0.011155621 -0.015150851 0.007458445 12 1 0.007042557 -0.004518514 0.000775466 13 6 0.001409515 0.029262520 0.002452602 14 1 -0.000800986 -0.006350919 -0.001912871 15 8 0.000501359 -0.001643715 -0.002020695 16 6 -0.000209188 -0.006261451 0.003009235 17 6 0.001998675 0.009232322 -0.001814628 18 1 0.001498621 -0.000550763 -0.003130637 19 1 0.000672462 0.000498766 0.001566661 20 6 -0.001583480 0.000444624 -0.000047268 21 8 -0.000153435 -0.000168215 -0.000333714 22 6 0.000863199 -0.000957121 -0.002489360 23 8 -0.000665582 0.000721898 0.001404059 ------------------------------------------------------------------- Cartesian Forces: Max 0.029262520 RMS 0.005222096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018425651 RMS 0.002647593 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 --- -0.10157 -0.00300 0.00183 0.00633 0.00914 Eigenvalues --- 0.01091 0.01326 0.01386 0.02078 0.02203 Eigenvalues --- 0.02526 0.02659 0.02925 0.03033 0.03495 Eigenvalues --- 0.03580 0.03639 0.03909 0.03969 0.04042 Eigenvalues --- 0.04253 0.04348 0.04716 0.05010 0.06014 Eigenvalues --- 0.06325 0.06458 0.07050 0.07247 0.07505 Eigenvalues --- 0.08437 0.09286 0.09525 0.10770 0.11636 Eigenvalues --- 0.12324 0.15006 0.16253 0.19262 0.25893 Eigenvalues --- 0.26134 0.29551 0.29969 0.30468 0.31105 Eigenvalues --- 0.31697 0.31887 0.32039 0.32301 0.32653 Eigenvalues --- 0.33257 0.33372 0.33814 0.35403 0.37730 Eigenvalues --- 0.37863 0.40520 0.46072 0.47549 0.48057 Eigenvalues --- 0.54197 1.10496 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.62831 0.53836 0.14718 0.13290 -0.12997 D85 D67 R6 A15 A9 1 -0.11862 0.11610 -0.11441 -0.11162 -0.10817 RFO step: Lambda0=9.613704930D-05 Lambda=-6.70635222D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.05760928 RMS(Int)= 0.00236763 Iteration 2 RMS(Cart)= 0.00248739 RMS(Int)= 0.00058515 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00058512 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83045 -0.00230 0.00000 -0.01256 -0.01235 2.81810 R2 2.87823 -0.00114 0.00000 -0.00823 -0.00833 2.86990 R3 2.12490 -0.00139 0.00000 -0.00166 -0.00166 2.12323 R4 2.13017 -0.00013 0.00000 0.00010 0.00010 2.13027 R5 2.08357 -0.00063 0.00000 0.00013 0.00013 2.08370 R6 2.62622 0.00512 0.00000 0.03186 0.03218 2.65840 R7 4.02291 0.00185 0.00000 -0.05885 -0.05894 3.96397 R8 2.80865 0.00285 0.00000 -0.00491 -0.00518 2.80347 R9 2.08400 0.00046 0.00000 -0.00265 -0.00265 2.08135 R10 2.60717 0.01731 0.00000 0.04133 0.04106 2.64823 R11 4.12212 0.00258 0.00000 0.14213 0.14225 4.26438 R12 2.12418 0.00007 0.00000 0.00330 0.00330 2.12748 R13 2.12740 -0.00011 0.00000 -0.00098 -0.00098 2.12642 R14 2.07488 0.00163 0.00000 0.00250 0.00250 2.07738 R15 2.67316 -0.01843 0.00000 -0.02952 -0.02946 2.64370 R16 2.07336 0.00040 0.00000 0.00383 0.00383 2.07718 R17 2.66469 -0.00177 0.00000 -0.00548 -0.00544 2.65925 R18 2.66463 0.00010 0.00000 0.01032 0.01034 2.67497 R19 2.67995 -0.00669 0.00000 -0.00225 -0.00228 2.67768 R20 2.06078 0.00055 0.00000 -0.00225 -0.00225 2.05854 R21 2.80330 0.00114 0.00000 0.00074 0.00071 2.80400 R22 2.06646 0.00019 0.00000 0.00393 0.00393 2.07039 R23 2.81465 0.00193 0.00000 0.00144 0.00145 2.81610 R24 2.30627 0.00028 0.00000 -0.00056 -0.00056 2.30571 R25 2.30637 0.00050 0.00000 -0.00006 -0.00006 2.30631 A1 1.99459 -0.00225 0.00000 -0.01545 -0.01736 1.97723 A2 1.92788 0.00104 0.00000 0.00944 0.01039 1.93826 A3 1.85330 0.00072 0.00000 -0.00544 -0.00528 1.84802 A4 1.92582 0.00031 0.00000 0.00043 0.00113 1.92695 A5 1.89090 0.00103 0.00000 0.00517 0.00547 1.89637 A6 1.86512 -0.00077 0.00000 0.00705 0.00677 1.87189 A7 2.03812 -0.00184 0.00000 -0.03680 -0.03696 2.00116 A8 2.05953 0.00210 0.00000 -0.00192 -0.00269 2.05685 A9 1.72025 0.00320 0.00000 0.05769 0.05776 1.77801 A10 2.10922 -0.00075 0.00000 0.02133 0.02111 2.13033 A11 1.67199 0.00038 0.00000 0.01112 0.01217 1.68416 A12 1.68660 -0.00232 0.00000 -0.02475 -0.02441 1.66219 A13 2.03516 -0.00030 0.00000 -0.01079 -0.01070 2.02446 A14 2.09600 -0.00061 0.00000 0.03483 0.03343 2.12943 A15 1.73144 0.00158 0.00000 -0.03575 -0.03568 1.69576 A16 2.09669 0.00084 0.00000 -0.00517 -0.00543 2.09126 A17 1.68387 0.00007 0.00000 0.00956 0.00943 1.69330 A18 1.60983 -0.00137 0.00000 -0.02666 -0.02607 1.58376 A19 1.96682 0.00003 0.00000 0.00842 0.00575 1.97257 A20 1.92436 -0.00023 0.00000 -0.00826 -0.00721 1.91715 A21 1.91001 -0.00029 0.00000 0.00200 0.00232 1.91234 A22 1.92685 0.00043 0.00000 -0.01114 -0.01065 1.91620 A23 1.88566 -0.00008 0.00000 0.01500 0.01605 1.90171 A24 1.84571 0.00015 0.00000 -0.00631 -0.00666 1.83905 A25 2.04211 0.00985 0.00000 0.11810 0.11829 2.16040 A26 2.07815 -0.00361 0.00000 -0.02065 -0.02151 2.05664 A27 2.15529 -0.00634 0.00000 -0.09885 -0.09826 2.05703 A28 2.04215 0.00405 0.00000 0.01100 0.01068 2.05282 A29 2.18981 -0.00875 0.00000 -0.09706 -0.09667 2.09314 A30 2.04065 0.00473 0.00000 0.08307 0.08280 2.12345 A31 1.88458 -0.00177 0.00000 0.00231 0.00224 1.88682 A32 1.86396 -0.00086 0.00000 -0.04721 -0.04756 1.81640 A33 1.54710 0.00043 0.00000 -0.00725 -0.00707 1.54002 A34 1.68624 0.00147 0.00000 0.03455 0.03448 1.72073 A35 2.21397 -0.00019 0.00000 0.01083 0.01064 2.22461 A36 1.87304 0.00011 0.00000 -0.01302 -0.01301 1.86003 A37 2.11702 -0.00034 0.00000 0.01270 0.01254 2.12956 A38 1.88108 0.00063 0.00000 0.04136 0.04101 1.92209 A39 1.57788 -0.00041 0.00000 -0.00144 -0.00147 1.57641 A40 1.78717 -0.00023 0.00000 -0.03761 -0.03759 1.74958 A41 2.19219 -0.00025 0.00000 -0.01004 -0.00969 2.18250 A42 1.85733 0.00051 0.00000 0.01651 0.01651 1.87384 A43 2.08194 -0.00027 0.00000 -0.01057 -0.01089 2.07105 A44 1.90631 0.00053 0.00000 -0.00943 -0.00951 1.89680 A45 2.02608 -0.00049 0.00000 0.00852 0.00856 2.03463 A46 2.35079 -0.00005 0.00000 0.00092 0.00095 2.35174 A47 1.90089 0.00064 0.00000 0.00535 0.00520 1.90609 A48 2.02409 0.00014 0.00000 -0.00752 -0.00745 2.01664 A49 2.35781 -0.00077 0.00000 0.00234 0.00240 2.36022 D1 -2.87465 -0.00077 0.00000 0.03601 0.03619 -2.83846 D2 0.67256 0.00065 0.00000 0.07482 0.07446 0.74702 D3 -1.11228 0.00094 0.00000 0.07086 0.07023 -1.04205 D4 -0.69086 -0.00125 0.00000 0.03232 0.03267 -0.65819 D5 2.85635 0.00018 0.00000 0.07113 0.07093 2.92729 D6 1.07151 0.00047 0.00000 0.06717 0.06670 1.13822 D7 1.32519 -0.00123 0.00000 0.04234 0.04293 1.36812 D8 -1.41078 0.00019 0.00000 0.08115 0.08120 -1.32958 D9 3.08757 0.00048 0.00000 0.07720 0.07697 -3.11865 D10 -0.10560 -0.00002 0.00000 -0.11817 -0.11736 -0.22296 D11 2.05602 0.00039 0.00000 -0.13281 -0.13247 1.92355 D12 -2.20402 0.00026 0.00000 -0.14401 -0.14326 -2.34728 D13 -2.29048 0.00006 0.00000 -0.11927 -0.11883 -2.40931 D14 -0.12886 0.00047 0.00000 -0.13390 -0.13395 -0.26280 D15 1.89429 0.00035 0.00000 -0.14510 -0.14474 1.74955 D16 1.95644 0.00021 0.00000 -0.13099 -0.13086 1.82558 D17 -2.16512 0.00062 0.00000 -0.14563 -0.14597 -2.31109 D18 -0.14198 0.00050 0.00000 -0.15683 -0.15677 -0.29874 D19 -0.62891 -0.00122 0.00000 -0.02421 -0.02479 -0.65370 D20 2.67392 -0.00192 0.00000 -0.01004 -0.01143 2.66249 D21 2.93550 0.00049 0.00000 0.03055 0.03097 2.96647 D22 -0.04485 -0.00021 0.00000 0.04471 0.04433 -0.00052 D23 1.17564 0.00167 0.00000 0.02798 0.02741 1.20305 D24 -1.80471 0.00097 0.00000 0.04214 0.04077 -1.76394 D25 1.18837 0.00092 0.00000 -0.03742 -0.03927 1.14910 D26 -2.86334 0.00065 0.00000 -0.03819 -0.03923 -2.90258 D27 -0.76615 0.00023 0.00000 -0.05460 -0.05533 -0.82148 D28 -3.03109 -0.00026 0.00000 -0.06151 -0.06206 -3.09315 D29 -0.79962 -0.00053 0.00000 -0.06228 -0.06202 -0.86164 D30 1.29758 -0.00095 0.00000 -0.07869 -0.07812 1.21946 D31 -0.90086 -0.00140 0.00000 -0.04218 -0.04284 -0.94370 D32 1.33061 -0.00167 0.00000 -0.04296 -0.04280 1.28781 D33 -2.85538 -0.00209 0.00000 -0.05936 -0.05890 -2.91428 D34 2.97997 0.00044 0.00000 0.06005 0.06017 3.04013 D35 0.81972 0.00040 0.00000 0.07309 0.07337 0.89309 D36 -1.19084 0.00004 0.00000 0.07812 0.07808 -1.11276 D37 -0.51224 0.00039 0.00000 0.11624 0.11712 -0.39512 D38 -2.67248 0.00035 0.00000 0.12928 0.13032 -2.54216 D39 1.60014 -0.00001 0.00000 0.13431 0.13504 1.73518 D40 1.19861 -0.00042 0.00000 0.07154 0.07114 1.26975 D41 -0.96163 -0.00046 0.00000 0.08458 0.08434 -0.87729 D42 -2.97220 -0.00083 0.00000 0.08962 0.08905 -2.88314 D43 -2.66295 -0.00134 0.00000 -0.09242 -0.09394 -2.75689 D44 0.60643 -0.00004 0.00000 -0.07344 -0.07364 0.53279 D45 0.11564 -0.00163 0.00000 -0.03497 -0.03551 0.08012 D46 -2.89816 -0.00033 0.00000 -0.01599 -0.01521 -2.91338 D47 1.84027 -0.00226 0.00000 -0.04034 -0.04051 1.79976 D48 -1.17353 -0.00096 0.00000 -0.02137 -0.02021 -1.19374 D49 -0.96525 0.00039 0.00000 -0.03751 -0.03646 -1.00171 D50 3.07905 0.00062 0.00000 -0.03657 -0.03662 3.04243 D51 0.96100 0.00084 0.00000 -0.04997 -0.05005 0.91096 D52 -3.03102 0.00034 0.00000 -0.02093 -0.02004 -3.05107 D53 1.01327 0.00057 0.00000 -0.02000 -0.02021 0.99307 D54 -1.10477 0.00080 0.00000 -0.03340 -0.03363 -1.13840 D55 1.14614 -0.00030 0.00000 -0.01264 -0.01151 1.13463 D56 -1.09275 -0.00007 0.00000 -0.01171 -0.01168 -1.10442 D57 3.07239 0.00015 0.00000 -0.02511 -0.02510 3.04729 D58 -0.01227 -0.00054 0.00000 0.02223 0.02213 0.00986 D59 2.98215 -0.00118 0.00000 -0.00719 -0.00851 2.97364 D60 -3.01729 -0.00042 0.00000 0.02527 0.02472 -2.99257 D61 -0.02287 -0.00106 0.00000 -0.00415 -0.00592 -0.02879 D62 0.04800 -0.00047 0.00000 -0.01881 -0.01893 0.02907 D63 -3.09229 0.00007 0.00000 -0.02323 -0.02349 -3.11579 D64 -0.06901 0.00047 0.00000 0.02291 0.02323 -0.04578 D65 3.04682 0.00066 0.00000 0.02852 0.02888 3.07570 D66 -0.14752 0.00108 0.00000 0.04049 0.04040 -0.10712 D67 -1.95938 0.00124 0.00000 0.01374 0.01390 -1.94548 D68 1.75907 0.00131 0.00000 0.02274 0.02299 1.78206 D69 1.61985 0.00086 0.00000 -0.00312 -0.00347 1.61637 D70 -0.19201 0.00101 0.00000 -0.02988 -0.02997 -0.22198 D71 -2.75675 0.00109 0.00000 -0.02087 -0.02088 -2.77763 D72 -1.94029 -0.00026 0.00000 0.02525 0.02489 -1.91540 D73 2.53104 -0.00011 0.00000 -0.00150 -0.00161 2.52943 D74 -0.03370 -0.00003 0.00000 0.00750 0.00749 -0.02621 D75 -1.85417 0.00015 0.00000 0.02141 0.02208 -1.83210 D76 1.32022 -0.00012 0.00000 0.01446 0.01504 1.33526 D77 0.06448 -0.00020 0.00000 -0.01946 -0.01951 0.04497 D78 -3.04431 -0.00047 0.00000 -0.02641 -0.02655 -3.07086 D79 2.81563 -0.00121 0.00000 0.00696 0.00688 2.82251 D80 -0.29317 -0.00148 0.00000 0.00001 -0.00016 -0.29332 D81 1.96455 0.00108 0.00000 0.04280 0.04204 2.00659 D82 -1.17869 0.00039 0.00000 0.04839 0.04779 -1.13090 D83 -0.00762 0.00029 0.00000 0.00667 0.00678 -0.00084 D84 3.13233 -0.00040 0.00000 0.01226 0.01253 -3.13833 D85 -2.61585 0.00038 0.00000 0.01558 0.01553 -2.60033 D86 0.52409 -0.00031 0.00000 0.02117 0.02128 0.54537 Item Value Threshold Converged? Maximum Force 0.018426 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.228501 0.001800 NO RMS Displacement 0.057338 0.001200 NO Predicted change in Energy=-4.606811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283989 1.192311 1.255819 2 6 0 0.147831 0.861299 1.002397 3 6 0 -0.369321 3.516002 1.073603 4 6 0 -1.589774 2.674183 1.125603 5 1 0 -1.961027 0.592544 0.589259 6 1 0 -1.491267 0.873258 2.316963 7 1 0 -2.217431 2.855778 0.208800 8 1 0 -2.225705 3.005416 1.992821 9 1 0 -0.530376 4.588175 0.879694 10 1 0 0.343745 -0.203388 0.792898 11 6 0 0.857861 3.077692 1.589139 12 1 0 1.671220 3.753606 1.889228 13 6 0 1.125940 1.704951 1.559654 14 1 0 2.121628 1.306183 1.800125 15 8 0 -1.640557 2.006916 -2.031538 16 6 0 0.272950 2.951521 -1.014731 17 6 0 0.406412 1.541736 -0.964895 18 1 0 1.065005 3.695215 -0.935940 19 1 0 1.354141 0.996597 -1.035430 20 6 0 -0.803914 0.957416 -1.608652 21 8 0 -1.197236 -0.176519 -1.828202 22 6 0 -1.001254 3.231273 -1.721727 23 8 0 -1.580842 4.237442 -2.097486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491275 0.000000 3 C 2.503869 2.705544 0.000000 4 C 1.518685 2.514160 1.483533 0.000000 5 H 1.123567 2.165686 3.363737 2.181447 0.000000 6 H 1.127292 2.101159 3.128707 2.161568 1.812302 7 H 2.175933 3.194090 2.144595 1.125814 2.309268 8 H 2.171946 3.348411 2.133500 1.125252 2.803924 9 H 3.498756 3.790070 1.101405 2.201400 4.253961 10 H 2.193579 1.102646 3.797515 3.482757 2.446825 11 C 2.872854 2.400169 1.401381 2.523609 3.888683 12 H 3.961653 3.387126 2.210318 3.518857 4.987529 13 C 2.482514 1.406763 2.398324 2.915976 3.421766 14 H 3.450719 2.174894 3.408220 4.012594 4.317817 15 O 3.405501 3.703449 3.679033 3.227284 2.995283 16 C 3.267152 2.907489 2.256611 2.850910 3.623287 17 C 2.812673 2.097641 2.941932 3.104413 2.986826 18 H 4.072605 3.553793 2.475413 3.512879 4.594526 19 H 3.499693 2.371967 3.710222 4.018830 3.713921 20 C 2.913905 2.780761 3.732255 3.322802 2.510548 21 O 3.375264 3.301297 4.768714 4.123778 2.649330 22 C 3.619818 3.789199 2.879979 2.960404 3.636578 23 O 4.539339 4.898564 3.470456 3.582201 4.544053 6 7 8 9 10 6 H 0.000000 7 H 2.983631 0.000000 8 H 2.278281 1.790305 0.000000 9 H 4.097520 2.509472 2.572610 0.000000 10 H 2.617099 4.032281 4.282325 4.871416 0.000000 11 C 3.302675 3.378165 3.110718 2.170731 3.415231 12 H 4.298917 4.330304 3.969451 2.561774 4.315313 13 C 2.848684 3.785147 3.621100 3.393923 2.200341 14 H 3.675263 4.874524 4.671598 4.318772 2.540507 15 O 4.496324 2.464237 4.187465 4.046069 4.098821 16 C 4.304862 2.776363 3.910442 2.629224 3.636755 17 C 3.849500 3.160510 4.221195 3.682509 2.477745 18 H 5.007929 3.576237 4.458950 2.576653 4.325298 19 H 4.398874 4.214355 5.101074 4.485369 2.409075 20 C 3.986225 2.984115 4.380229 4.410114 2.903795 21 O 4.286126 3.792757 5.077664 5.520843 3.040643 22 C 4.702272 2.312361 3.917673 2.971582 4.464219 23 O 5.550957 2.762824 4.320226 3.176491 5.637315 11 12 13 14 15 11 C 0.000000 12 H 1.099302 0.000000 13 C 1.398984 2.145445 0.000000 14 H 2.186291 2.490118 1.099198 0.000000 15 O 4.527467 5.421365 4.543275 5.415413 0.000000 16 C 2.671738 3.321367 2.984794 3.748088 2.363828 17 C 3.014309 3.825980 2.630154 3.262328 2.354613 18 H 2.607732 2.890066 3.192625 3.782853 3.372055 19 H 3.386091 4.031782 2.699686 2.953853 3.313788 20 C 4.181260 5.116652 3.784350 4.505573 1.407216 21 O 5.146993 6.123169 4.518257 5.135953 2.237246 22 C 3.800228 4.522604 4.197866 5.085450 1.415535 23 O 4.569846 5.167581 5.207193 6.123065 2.232300 16 17 18 19 20 16 C 0.000000 17 C 1.416965 0.000000 18 H 1.089330 2.252122 0.000000 19 H 2.234084 1.095601 2.715887 0.000000 20 C 2.342826 1.490216 3.382447 2.233231 0.000000 21 O 3.550749 2.503874 4.572110 2.917912 1.220128 22 C 1.483813 2.325694 2.258790 3.318534 2.285203 23 O 2.502498 3.535360 2.940018 4.499463 3.406046 21 22 23 21 O 0.000000 22 C 3.415083 0.000000 23 O 4.438775 1.220448 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 1.088588 -0.871099 1.348970 2 6 0 1.446872 -1.267168 -0.043389 3 6 0 1.289458 1.407706 0.331100 4 6 0 0.838728 0.618859 1.503888 5 1 0 0.205011 -1.457225 1.720656 6 1 0 1.972137 -1.156903 1.988066 7 1 0 -0.255643 0.805436 1.690960 8 1 0 1.366972 0.996028 2.423069 9 1 0 1.042504 2.480944 0.347480 10 1 0 1.340310 -2.343600 -0.257319 11 6 0 2.265185 0.930561 -0.554429 12 1 0 2.870341 1.578694 -1.204179 13 6 0 2.353543 -0.452470 -0.745669 14 1 0 2.983247 -0.886762 -1.535034 15 8 0 -2.058146 -0.117705 0.286944 16 6 0 -0.348657 0.769376 -1.083611 17 6 0 -0.243132 -0.643237 -1.117957 18 1 0 0.045729 1.481041 -1.807926 19 1 0 0.083864 -1.228847 -1.984257 20 6 0 -1.325018 -1.191201 -0.251930 21 8 0 -1.682506 -2.312491 0.069974 22 6 0 -1.517667 1.085723 -0.226265 23 8 0 -2.102082 2.106308 0.099861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230576 0.8782279 0.6745624 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5688887770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000815 -0.002896 -0.009079 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.474801469260E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 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 -0.000434015 -0.000722809 0.003010841 2 6 0.002562913 0.004561503 0.001774124 3 6 0.015728581 0.002261541 -0.002027397 4 6 -0.001080633 -0.000475051 -0.000509286 5 1 0.001005361 0.000733837 -0.000081151 6 1 -0.002070375 -0.001032255 -0.000514824 7 1 -0.001168765 0.000184774 0.001181045 8 1 0.001499126 0.000105246 0.001226946 9 1 -0.000204064 0.000571722 0.000595387 10 1 0.002771830 0.000333789 0.001925943 11 6 -0.008511952 -0.006996216 -0.000796433 12 1 -0.003706002 0.004243946 -0.001786821 13 6 -0.006977249 -0.005248690 -0.006427956 14 1 0.000038287 0.001765989 0.000324103 15 8 0.000517279 0.000702844 -0.001118247 16 6 -0.006917657 -0.008691014 0.006463602 17 6 0.006377404 0.003331933 -0.000811222 18 1 0.000336668 -0.000631162 -0.001987925 19 1 0.000761070 0.000992947 0.000803073 20 6 -0.001229579 0.004779368 -0.000072779 21 8 -0.000345860 -0.000303861 -0.000469433 22 6 0.001459126 -0.000979351 -0.001803215 23 8 -0.000411494 0.000510972 0.001101627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015728581 RMS 0.003533134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012729181 RMS 0.001790652 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 --- -0.10143 -0.00155 0.00137 0.00624 0.00931 Eigenvalues --- 0.01107 0.01320 0.01440 0.02074 0.02207 Eigenvalues --- 0.02540 0.02656 0.02917 0.03046 0.03506 Eigenvalues --- 0.03567 0.03644 0.03915 0.03961 0.04041 Eigenvalues --- 0.04232 0.04435 0.04697 0.05008 0.06067 Eigenvalues --- 0.06344 0.06596 0.07160 0.07246 0.07667 Eigenvalues --- 0.08446 0.09468 0.10029 0.10789 0.11607 Eigenvalues --- 0.12210 0.15005 0.16204 0.19229 0.25925 Eigenvalues --- 0.26106 0.29542 0.30118 0.30498 0.31110 Eigenvalues --- 0.31711 0.31890 0.32049 0.32300 0.32667 Eigenvalues --- 0.33259 0.33367 0.33832 0.35480 0.37666 Eigenvalues --- 0.37898 0.40830 0.46171 0.47568 0.48336 Eigenvalues --- 0.54085 1.10497 1.11356 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 -0.62665 -0.54061 -0.14657 -0.13189 0.12971 D85 R6 D67 A15 A9 1 0.11917 0.11438 -0.11381 0.11107 0.10933 RFO step: Lambda0=1.012441149D-06 Lambda=-3.73657175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06034309 RMS(Int)= 0.00391370 Iteration 2 RMS(Cart)= 0.00380313 RMS(Int)= 0.00071938 Iteration 3 RMS(Cart)= 0.00002040 RMS(Int)= 0.00071907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81810 0.00146 0.00000 0.00006 -0.00011 2.81799 R2 2.86990 0.00059 0.00000 0.00473 0.00431 2.87421 R3 2.12323 -0.00095 0.00000 0.00056 0.00056 2.12379 R4 2.13027 0.00019 0.00000 -0.00152 -0.00152 2.12875 R5 2.08370 -0.00020 0.00000 -0.00040 -0.00040 2.08330 R6 2.65840 -0.00901 0.00000 -0.01268 -0.01244 2.64596 R7 3.96397 0.00105 0.00000 0.08729 0.08739 4.05136 R8 2.80347 0.00127 0.00000 0.00663 0.00646 2.80993 R9 2.08135 0.00048 0.00000 0.00094 0.00094 2.08229 R10 2.64823 -0.01273 0.00000 -0.00732 -0.00720 2.64103 R11 4.26438 -0.00269 0.00000 -0.10686 -0.10694 4.15744 R12 2.12748 -0.00028 0.00000 -0.00282 -0.00282 2.12466 R13 2.12642 0.00013 0.00000 0.00162 0.00162 2.12803 R14 2.07738 -0.00062 0.00000 -0.00059 -0.00059 2.07679 R15 2.64370 -0.00175 0.00000 -0.00238 -0.00200 2.64170 R16 2.07718 -0.00054 0.00000 0.00002 0.00002 2.07721 R17 2.65925 -0.00073 0.00000 0.00288 0.00276 2.66201 R18 2.67497 -0.00232 0.00000 -0.00729 -0.00736 2.66762 R19 2.67768 -0.00624 0.00000 -0.00434 -0.00418 2.67350 R20 2.05854 -0.00033 0.00000 0.00373 0.00373 2.06227 R21 2.80400 -0.00083 0.00000 0.00436 0.00444 2.80844 R22 2.07039 0.00011 0.00000 -0.00318 -0.00318 2.06721 R23 2.81610 0.00103 0.00000 -0.00161 -0.00162 2.81448 R24 2.30571 0.00048 0.00000 0.00051 0.00051 2.30621 R25 2.30631 0.00028 0.00000 0.00011 0.00011 2.30642 A1 1.97723 -0.00177 0.00000 0.00858 0.00414 1.98137 A2 1.93826 0.00070 0.00000 -0.01069 -0.00906 1.92920 A3 1.84802 0.00088 0.00000 0.01778 0.01875 1.86676 A4 1.92695 0.00029 0.00000 -0.00579 -0.00472 1.92223 A5 1.89637 0.00066 0.00000 0.00325 0.00453 1.90090 A6 1.87189 -0.00069 0.00000 -0.01305 -0.01364 1.85825 A7 2.00116 0.00073 0.00000 0.01427 0.01513 2.01629 A8 2.05685 -0.00033 0.00000 0.02520 0.02333 2.08018 A9 1.77801 0.00240 0.00000 -0.04473 -0.04475 1.73326 A10 2.13033 -0.00058 0.00000 -0.02108 -0.02106 2.10927 A11 1.68416 0.00052 0.00000 0.01674 0.01686 1.70102 A12 1.66219 -0.00240 0.00000 -0.01452 -0.01368 1.64851 A13 2.02446 0.00022 0.00000 -0.00001 0.00007 2.02452 A14 2.12943 -0.00124 0.00000 -0.02611 -0.02797 2.10146 A15 1.69576 0.00191 0.00000 0.04640 0.04596 1.74172 A16 2.09126 0.00077 0.00000 0.00890 0.00868 2.09995 A17 1.69330 0.00033 0.00000 -0.00019 -0.00019 1.69311 A18 1.58376 -0.00136 0.00000 0.01178 0.01288 1.59664 A19 1.97257 -0.00051 0.00000 0.01354 0.00919 1.98176 A20 1.91715 0.00032 0.00000 0.00273 0.00381 1.92096 A21 1.91234 0.00008 0.00000 -0.01019 -0.00881 1.90353 A22 1.91620 0.00033 0.00000 0.00371 0.00482 1.92102 A23 1.90171 -0.00018 0.00000 -0.02494 -0.02349 1.87822 A24 1.83905 -0.00001 0.00000 0.01491 0.01431 1.85336 A25 2.16040 -0.00761 0.00000 -0.03088 -0.03045 2.12994 A26 2.05664 0.00310 0.00000 0.00181 0.00093 2.05757 A27 2.05703 0.00441 0.00000 0.02790 0.02836 2.08539 A28 2.05282 0.00016 0.00000 0.00903 0.00828 2.06110 A29 2.09314 0.00169 0.00000 0.01093 0.01127 2.10441 A30 2.12345 -0.00183 0.00000 -0.01810 -0.01768 2.10576 A31 1.88682 -0.00183 0.00000 -0.00210 -0.00215 1.88467 A32 1.81640 0.00100 0.00000 0.03744 0.03696 1.85336 A33 1.54002 -0.00072 0.00000 0.02177 0.02230 1.56232 A34 1.72073 0.00060 0.00000 -0.00871 -0.00868 1.71205 A35 2.22461 -0.00132 0.00000 -0.01541 -0.01627 2.20835 A36 1.86003 0.00205 0.00000 0.00543 0.00513 1.86517 A37 2.12956 -0.00110 0.00000 -0.01140 -0.01188 2.11768 A38 1.92209 -0.00029 0.00000 -0.03060 -0.03094 1.89115 A39 1.57641 0.00001 0.00000 -0.01715 -0.01692 1.55949 A40 1.74958 0.00121 0.00000 0.02096 0.02100 1.77058 A41 2.18250 -0.00010 0.00000 0.01400 0.01364 2.19614 A42 1.87384 -0.00175 0.00000 -0.00637 -0.00632 1.86751 A43 2.07105 0.00151 0.00000 0.01058 0.01042 2.08148 A44 1.89680 0.00131 0.00000 0.00527 0.00526 1.90206 A45 2.03463 -0.00109 0.00000 -0.00571 -0.00573 2.02891 A46 2.35174 -0.00022 0.00000 0.00047 0.00045 2.35220 A47 1.90609 0.00020 0.00000 -0.00168 -0.00154 1.90455 A48 2.01664 0.00034 0.00000 0.00584 0.00575 2.02239 A49 2.36022 -0.00054 0.00000 -0.00398 -0.00407 2.35615 D1 -2.83846 -0.00070 0.00000 -0.09976 -0.09896 -2.93742 D2 0.74702 -0.00016 0.00000 -0.13425 -0.13417 0.61286 D3 -1.04205 0.00138 0.00000 -0.09922 -0.09857 -1.14062 D4 -0.65819 -0.00112 0.00000 -0.10936 -0.10923 -0.76742 D5 2.92729 -0.00057 0.00000 -0.14385 -0.14443 2.78286 D6 1.13822 0.00096 0.00000 -0.10882 -0.10883 1.02938 D7 1.36812 -0.00108 0.00000 -0.12013 -0.11945 1.24867 D8 -1.32958 -0.00054 0.00000 -0.15462 -0.15465 -1.48423 D9 -3.11865 0.00099 0.00000 -0.11959 -0.11906 3.04548 D10 -0.22296 0.00027 0.00000 0.17334 0.17367 -0.04928 D11 1.92355 0.00058 0.00000 0.18973 0.18945 2.11300 D12 -2.34728 0.00080 0.00000 0.20342 0.20379 -2.14349 D13 -2.40931 0.00046 0.00000 0.18558 0.18626 -2.22305 D14 -0.26280 0.00077 0.00000 0.20197 0.20204 -0.06077 D15 1.74955 0.00099 0.00000 0.21567 0.21638 1.96593 D16 1.82558 0.00074 0.00000 0.20278 0.20277 2.02835 D17 -2.31109 0.00105 0.00000 0.21917 0.21854 -2.09255 D18 -0.29874 0.00126 0.00000 0.23286 0.23288 -0.06586 D19 -0.65370 -0.00054 0.00000 0.03655 0.03739 -0.61631 D20 2.66249 -0.00042 0.00000 0.02667 0.02696 2.68945 D21 2.96647 -0.00031 0.00000 -0.01132 -0.01025 2.95623 D22 -0.00052 -0.00019 0.00000 -0.02120 -0.02068 -0.02120 D23 1.20305 0.00077 0.00000 -0.01734 -0.01718 1.18587 D24 -1.76394 0.00089 0.00000 -0.02721 -0.02762 -1.79156 D25 1.14910 -0.00054 0.00000 0.00303 0.00209 1.15118 D26 -2.90258 -0.00073 0.00000 0.00152 0.00128 -2.90130 D27 -0.82148 0.00095 0.00000 0.01098 0.01046 -0.81102 D28 -3.09315 0.00094 0.00000 0.01241 0.01202 -3.08113 D29 -0.86164 0.00075 0.00000 0.01091 0.01121 -0.85043 D30 1.21946 0.00243 0.00000 0.02036 0.02039 1.23985 D31 -0.94370 -0.00003 0.00000 -0.00892 -0.00924 -0.95295 D32 1.28781 -0.00022 0.00000 -0.01043 -0.01006 1.27775 D33 -2.91428 0.00146 0.00000 -0.00097 -0.00087 -2.91515 D34 3.04013 0.00074 0.00000 -0.07673 -0.07726 2.96287 D35 0.89309 0.00044 0.00000 -0.09256 -0.09248 0.80062 D36 -1.11276 0.00037 0.00000 -0.09852 -0.09905 -1.21181 D37 -0.39512 -0.00006 0.00000 -0.13968 -0.13947 -0.53458 D38 -2.54216 -0.00036 0.00000 -0.15551 -0.15468 -2.69684 D39 1.73518 -0.00042 0.00000 -0.16147 -0.16125 1.57392 D40 1.26975 -0.00069 0.00000 -0.10077 -0.10146 1.16829 D41 -0.87729 -0.00099 0.00000 -0.11660 -0.11667 -0.99397 D42 -2.88314 -0.00106 0.00000 -0.12256 -0.12325 -3.00639 D43 -2.75689 0.00094 0.00000 0.04220 0.04160 -2.71530 D44 0.53279 0.00131 0.00000 0.04913 0.04803 0.58082 D45 0.08012 0.00001 0.00000 -0.02485 -0.02506 0.05507 D46 -2.91338 0.00038 0.00000 -0.01792 -0.01863 -2.93200 D47 1.79976 -0.00032 0.00000 -0.01734 -0.01676 1.78301 D48 -1.19374 0.00005 0.00000 -0.01041 -0.01032 -1.20406 D49 -1.00171 -0.00076 0.00000 0.00404 0.00503 -0.99668 D50 3.04243 0.00066 0.00000 0.00775 0.00789 3.05032 D51 0.91096 0.00185 0.00000 0.01635 0.01694 0.92789 D52 -3.05107 -0.00145 0.00000 -0.00537 -0.00498 -3.05605 D53 0.99307 -0.00002 0.00000 -0.00166 -0.00212 0.99095 D54 -1.13840 0.00117 0.00000 0.00694 0.00693 -1.13147 D55 1.13463 -0.00205 0.00000 -0.01613 -0.01573 1.11889 D56 -1.10442 -0.00062 0.00000 -0.01241 -0.01287 -1.11730 D57 3.04729 0.00057 0.00000 -0.00381 -0.00383 3.04346 D58 0.00986 -0.00079 0.00000 -0.00056 -0.00062 0.00924 D59 2.97364 -0.00054 0.00000 0.01264 0.01290 2.98654 D60 -2.99257 0.00059 0.00000 0.01091 0.01066 -2.98191 D61 -0.02879 0.00085 0.00000 0.02410 0.02418 -0.00461 D62 0.02907 -0.00010 0.00000 0.00447 0.00439 0.03346 D63 -3.11579 0.00019 0.00000 0.01325 0.01309 -3.10270 D64 -0.04578 0.00001 0.00000 0.00638 0.00647 -0.03931 D65 3.07570 -0.00007 0.00000 0.01372 0.01388 3.08959 D66 -0.10712 0.00107 0.00000 0.01564 0.01569 -0.09143 D67 -1.94548 0.00135 0.00000 0.05609 0.05646 -1.88902 D68 1.78206 0.00148 0.00000 0.02298 0.02314 1.80520 D69 1.61637 0.00045 0.00000 0.06898 0.06852 1.68489 D70 -0.22198 0.00074 0.00000 0.10943 0.10928 -0.11270 D71 -2.77763 0.00086 0.00000 0.07632 0.07596 -2.70167 D72 -1.91540 -0.00063 0.00000 0.00965 0.00957 -1.90583 D73 2.52943 -0.00035 0.00000 0.05010 0.05033 2.57976 D74 -0.02621 -0.00022 0.00000 0.01699 0.01701 -0.00920 D75 -1.83210 -0.00158 0.00000 -0.05315 -0.05273 -1.88482 D76 1.33526 -0.00149 0.00000 -0.06273 -0.06233 1.27293 D77 0.04497 0.00023 0.00000 -0.01473 -0.01486 0.03012 D78 -3.07086 0.00032 0.00000 -0.02430 -0.02446 -3.09532 D79 2.82251 -0.00090 0.00000 -0.07148 -0.07157 2.75094 D80 -0.29332 -0.00081 0.00000 -0.08106 -0.08118 -0.37450 D81 2.00659 -0.00021 0.00000 -0.04076 -0.04117 1.96542 D82 -1.13090 -0.00058 0.00000 -0.05181 -0.05214 -1.18304 D83 -0.00084 0.00020 0.00000 -0.01380 -0.01375 -0.01459 D84 -3.13833 -0.00017 0.00000 -0.02485 -0.02473 3.12013 D85 -2.60033 0.00085 0.00000 -0.04627 -0.04626 -2.64658 D86 0.54537 0.00048 0.00000 -0.05732 -0.05723 0.48814 Item Value Threshold Converged? Maximum Force 0.012729 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.254833 0.001800 NO RMS Displacement 0.061228 0.001200 NO Predicted change in Energy=-2.879894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300147 1.198705 1.218635 2 6 0 0.141036 0.856795 1.045939 3 6 0 -0.353742 3.522223 1.026467 4 6 0 -1.579624 2.692982 1.169956 5 1 0 -1.926714 0.662840 0.454875 6 1 0 -1.613851 0.801146 2.224870 7 1 0 -2.300824 2.923608 0.338825 8 1 0 -2.090853 3.002839 2.124288 9 1 0 -0.515846 4.590742 0.811578 10 1 0 0.358880 -0.210205 0.874430 11 6 0 0.861470 3.086754 1.562038 12 1 0 1.664371 3.787272 1.831112 13 6 0 1.114082 1.711927 1.577382 14 1 0 2.106843 1.327589 1.851199 15 8 0 -1.634635 1.987480 -2.043004 16 6 0 0.262650 2.931183 -1.001052 17 6 0 0.416537 1.525114 -0.972402 18 1 0 1.062185 3.673026 -0.964206 19 1 0 1.366580 0.984043 -1.008742 20 6 0 -0.779138 0.942445 -1.642511 21 8 0 -1.149168 -0.189775 -1.908067 22 6 0 -1.019231 3.210517 -1.699216 23 8 0 -1.616817 4.220360 -2.034989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491219 0.000000 3 C 2.516216 2.711031 0.000000 4 C 1.520967 2.519451 1.486949 0.000000 5 H 1.123862 2.159297 3.313160 2.180204 0.000000 6 H 1.126487 2.114853 3.229288 2.166346 1.802746 7 H 2.179612 3.276340 2.149957 1.124320 2.294450 8 H 2.168023 3.278669 2.119558 1.126107 2.879145 9 H 3.505244 3.798523 1.101902 2.204893 4.188819 10 H 2.203604 1.102433 3.802888 3.503373 2.482372 11 C 2.890544 2.399605 1.397573 2.503543 3.856831 12 H 3.982985 3.394811 2.188717 3.486847 4.954997 13 C 2.494113 1.400180 2.394825 2.895603 3.406912 14 H 3.467611 2.175888 3.398688 3.989791 4.319860 15 O 3.372290 3.738051 3.663029 3.289966 2.842426 16 C 3.220376 2.916856 2.200023 2.857270 3.472524 17 C 2.802532 2.143886 2.928694 3.152502 2.876015 18 H 4.058038 3.580553 2.447523 3.534726 4.473090 19 H 3.481195 2.395802 3.680209 4.043182 3.618167 20 C 2.919464 2.842854 3.736262 3.408097 2.407102 21 O 3.424461 3.389112 4.798241 4.239080 2.629643 22 C 3.555299 3.797644 2.823010 2.968843 3.457498 23 O 4.451601 4.888327 3.384563 3.550485 4.353322 6 7 8 9 10 6 H 0.000000 7 H 2.921291 0.000000 8 H 2.255016 1.799512 0.000000 9 H 4.190948 2.487765 2.593317 0.000000 10 H 2.595802 4.145079 4.229301 4.880388 0.000000 11 C 3.433739 3.394550 3.006556 2.173056 3.405193 12 H 4.451823 4.323841 3.847466 2.537392 4.312698 13 C 2.947946 3.829331 3.498167 3.395688 2.181528 14 H 3.776286 4.925655 4.527880 4.313639 2.524730 15 O 4.429737 2.644476 4.313399 4.022102 4.161171 16 C 4.297079 2.892530 3.913038 2.577949 3.659919 17 C 3.856054 3.325530 4.249725 3.667424 2.534845 18 H 5.057575 3.683659 4.464257 2.546721 4.353700 19 H 4.401440 4.362075 5.083824 4.457059 2.447044 20 C 3.958958 3.188452 4.489387 4.404763 2.993105 21 O 4.275397 4.008489 5.228713 5.536326 3.164951 22 C 4.642961 2.424543 3.976265 2.909038 4.497130 23 O 5.462365 2.790058 4.359662 3.074453 5.656678 11 12 13 14 15 11 C 0.000000 12 H 1.098988 0.000000 13 C 1.397926 2.162002 0.000000 14 H 2.174679 2.499245 1.099211 0.000000 15 O 4.520540 5.397358 4.553963 5.440490 0.000000 16 C 2.636707 3.273968 2.976549 3.756048 2.361341 17 C 3.009995 3.812367 2.650069 3.296797 2.359508 18 H 2.601136 2.861727 3.210650 3.810366 3.358231 19 H 3.359381 4.001443 2.698446 2.974101 3.329246 20 C 4.190321 5.111734 3.813672 4.547882 1.408676 21 O 5.178797 6.141202 4.570244 5.199623 2.234799 22 C 3.766714 4.471866 4.187230 5.091484 1.411642 23 O 4.512824 5.089253 5.176802 6.110338 2.232966 16 17 18 19 20 16 C 0.000000 17 C 1.414755 0.000000 18 H 1.091304 2.242868 0.000000 19 H 2.238319 1.093920 2.706524 0.000000 20 C 2.334923 1.489358 3.362535 2.237744 0.000000 21 O 3.543485 2.503547 4.549966 2.918154 1.220396 22 C 1.486163 2.330294 2.255316 3.335571 2.281449 23 O 2.502679 3.539488 2.936529 4.519690 3.405947 21 22 23 21 O 0.000000 22 C 3.409177 0.000000 23 O 4.436677 1.220507 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 1.019767 -0.856731 1.374915 2 6 0 1.435287 -1.321850 0.020389 3 6 0 1.309861 1.376342 0.252162 4 6 0 0.914116 0.656087 1.491369 5 1 0 0.049152 -1.336661 1.675977 6 1 0 1.797356 -1.225490 2.101788 7 1 0 -0.129629 0.947941 1.790556 8 1 0 1.588855 1.009146 2.320943 9 1 0 1.085192 2.454820 0.227706 10 1 0 1.329790 -2.403713 -0.163462 11 6 0 2.277131 0.837686 -0.600745 12 1 0 2.873368 1.466317 -1.276836 13 6 0 2.345613 -0.553815 -0.715773 14 1 0 2.985316 -1.022382 -1.477016 15 8 0 -2.066926 -0.042751 0.287671 16 6 0 -0.312031 0.733829 -1.088265 17 6 0 -0.272578 -0.680270 -1.105587 18 1 0 0.072220 1.403870 -1.859201 19 1 0 0.061066 -1.301364 -1.941998 20 6 0 -1.390395 -1.157665 -0.244909 21 8 0 -1.822759 -2.253764 0.072887 22 6 0 -1.460311 1.122654 -0.228644 23 8 0 -1.974247 2.180252 0.098452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210022 0.8779672 0.6734479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3664773384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.012016 -0.000797 0.019594 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498779780655E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 0.000555726 -0.000659518 0.001470598 2 6 0.000605529 0.003409508 0.000395675 3 6 0.006991983 0.000815005 -0.001126044 4 6 -0.000281748 -0.000028345 -0.000073405 5 1 0.000251035 0.000049516 0.000244228 6 1 -0.000441639 -0.000372000 -0.000165144 7 1 -0.000102417 -0.000066166 -0.000127518 8 1 0.000183492 0.000291017 0.000119804 9 1 -0.000122745 0.000287895 0.000437828 10 1 0.000735960 0.000381261 0.000593976 11 6 -0.003872689 -0.004125319 0.000056762 12 1 -0.001261899 0.001709450 -0.000950461 13 6 -0.003615632 -0.001877728 -0.002454504 14 1 0.000039790 0.000300250 -0.000233427 15 8 0.000409422 0.000329306 -0.000521677 16 6 -0.003204850 -0.005353520 0.003245440 17 6 0.003125598 0.002959641 -0.000709896 18 1 -0.000074449 -0.000285209 -0.001190991 19 1 0.000478289 0.000886059 0.000612612 20 6 -0.000391154 0.001799764 0.000233065 21 8 -0.000240416 -0.000177182 -0.000043340 22 6 0.000494754 -0.000553547 -0.000600734 23 8 -0.000261940 0.000279863 0.000787153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006991983 RMS 0.001724930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269384 RMS 0.000838198 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 11 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10056 0.00049 0.00275 0.00608 0.00865 Eigenvalues --- 0.01074 0.01287 0.01425 0.02095 0.02219 Eigenvalues --- 0.02551 0.02653 0.02943 0.03048 0.03499 Eigenvalues --- 0.03576 0.03669 0.03942 0.03962 0.04040 Eigenvalues --- 0.04245 0.04474 0.04695 0.04975 0.06137 Eigenvalues --- 0.06342 0.06663 0.07189 0.07260 0.07732 Eigenvalues --- 0.08514 0.09491 0.10303 0.10793 0.11612 Eigenvalues --- 0.12329 0.15007 0.16272 0.19263 0.25952 Eigenvalues --- 0.26153 0.29655 0.30236 0.30546 0.31123 Eigenvalues --- 0.31712 0.31911 0.32069 0.32300 0.32672 Eigenvalues --- 0.33287 0.33373 0.33852 0.35571 0.37746 Eigenvalues --- 0.38007 0.40994 0.46474 0.47629 0.49088 Eigenvalues --- 0.54252 1.10498 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 0.63274 0.53410 0.14540 -0.13424 0.13150 R6 D85 A15 D67 D19 1 -0.11971 -0.11523 -0.11266 0.11121 0.10721 RFO step: Lambda0=7.745501097D-07 Lambda=-1.87105429D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08479399 RMS(Int)= 0.00286292 Iteration 2 RMS(Cart)= 0.00388305 RMS(Int)= 0.00118468 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00118468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81799 -0.00051 0.00000 -0.01840 -0.01878 2.79922 R2 2.87421 0.00018 0.00000 0.00610 0.00579 2.88000 R3 2.12379 -0.00033 0.00000 0.00263 0.00263 2.12643 R4 2.12875 0.00011 0.00000 -0.00014 -0.00014 2.12861 R5 2.08330 -0.00032 0.00000 -0.00123 -0.00123 2.08207 R6 2.64596 -0.00480 0.00000 -0.01796 -0.01764 2.62832 R7 4.05136 0.00006 0.00000 0.06914 0.06887 4.12023 R8 2.80993 0.00027 0.00000 0.02132 0.02145 2.83137 R9 2.08229 0.00021 0.00000 0.00381 0.00381 2.08610 R10 2.64103 -0.00527 0.00000 -0.03404 -0.03366 2.60737 R11 4.15744 -0.00170 0.00000 -0.04327 -0.04327 4.11417 R12 2.12466 0.00015 0.00000 0.00144 0.00144 2.12610 R13 2.12803 0.00010 0.00000 -0.00204 -0.00204 2.12600 R14 2.07679 -0.00006 0.00000 0.00431 0.00431 2.08109 R15 2.64170 -0.00165 0.00000 -0.00010 0.00064 2.64233 R16 2.07721 -0.00013 0.00000 -0.00099 -0.00099 2.07622 R17 2.66201 -0.00037 0.00000 0.00552 0.00562 2.66763 R18 2.66762 -0.00106 0.00000 -0.00578 -0.00575 2.66186 R19 2.67350 -0.00440 0.00000 -0.01875 -0.01923 2.65427 R20 2.06227 -0.00029 0.00000 0.00424 0.00424 2.06651 R21 2.80844 -0.00048 0.00000 0.00471 0.00463 2.81307 R22 2.06721 -0.00004 0.00000 -0.00278 -0.00278 2.06443 R23 2.81448 0.00027 0.00000 -0.00367 -0.00363 2.81085 R24 2.30621 0.00025 0.00000 0.00021 0.00021 2.30643 R25 2.30642 0.00014 0.00000 0.00078 0.00078 2.30721 A1 1.98137 -0.00091 0.00000 -0.00424 -0.00504 1.97633 A2 1.92920 0.00023 0.00000 -0.01623 -0.01597 1.91323 A3 1.86676 0.00035 0.00000 0.00305 0.00335 1.87011 A4 1.92223 0.00020 0.00000 0.00926 0.00866 1.93089 A5 1.90090 0.00049 0.00000 0.00262 0.00360 1.90451 A6 1.85825 -0.00032 0.00000 0.00633 0.00617 1.86442 A7 2.01629 0.00006 0.00000 0.00511 0.00432 2.02061 A8 2.08018 0.00022 0.00000 0.02786 0.02883 2.10901 A9 1.73326 0.00100 0.00000 0.03679 0.03597 1.76923 A10 2.10927 -0.00037 0.00000 -0.02162 -0.02203 2.08724 A11 1.70102 0.00017 0.00000 0.00944 0.01051 1.71153 A12 1.64851 -0.00093 0.00000 -0.07146 -0.07303 1.57549 A13 2.02452 -0.00004 0.00000 -0.00265 -0.00300 2.02152 A14 2.10146 -0.00055 0.00000 -0.00076 -0.00030 2.10116 A15 1.74172 0.00049 0.00000 -0.02431 -0.02494 1.71678 A16 2.09995 0.00050 0.00000 -0.00577 -0.00606 2.09389 A17 1.69311 0.00017 0.00000 0.03126 0.03321 1.72632 A18 1.59664 -0.00036 0.00000 0.01830 0.01665 1.61329 A19 1.98176 -0.00039 0.00000 -0.00116 -0.00132 1.98044 A20 1.92096 0.00015 0.00000 -0.01039 -0.01112 1.90984 A21 1.90353 0.00021 0.00000 0.01110 0.01189 1.91542 A22 1.92102 0.00013 0.00000 0.00003 0.00012 1.92113 A23 1.87822 -0.00006 0.00000 0.00619 0.00610 1.88432 A24 1.85336 -0.00001 0.00000 -0.00550 -0.00548 1.84788 A25 2.12994 -0.00294 0.00000 -0.04535 -0.04503 2.08491 A26 2.05757 0.00109 0.00000 0.01634 0.01557 2.07313 A27 2.08539 0.00177 0.00000 0.02497 0.02488 2.11027 A28 2.06110 0.00025 0.00000 -0.00908 -0.00980 2.05130 A29 2.10441 0.00013 0.00000 -0.00281 -0.00253 2.10188 A30 2.10576 -0.00039 0.00000 0.00911 0.00920 2.11497 A31 1.88467 -0.00097 0.00000 -0.00247 -0.00262 1.88205 A32 1.85336 0.00057 0.00000 0.02148 0.01582 1.86918 A33 1.56232 -0.00018 0.00000 -0.01990 -0.01724 1.54509 A34 1.71205 -0.00021 0.00000 0.05099 0.05270 1.76474 A35 2.20835 -0.00073 0.00000 -0.00626 -0.00666 2.20169 A36 1.86517 0.00109 0.00000 0.00849 0.00856 1.87372 A37 2.11768 -0.00047 0.00000 -0.02434 -0.02495 2.09273 A38 1.89115 -0.00011 0.00000 -0.00882 -0.01467 1.87649 A39 1.55949 0.00030 0.00000 0.02581 0.02856 1.58805 A40 1.77058 -0.00013 0.00000 -0.06648 -0.06430 1.70628 A41 2.19614 -0.00030 0.00000 -0.01010 -0.01056 2.18558 A42 1.86751 -0.00043 0.00000 -0.00302 -0.00309 1.86443 A43 2.08148 0.00073 0.00000 0.03837 0.03822 2.11970 A44 1.90206 0.00037 0.00000 0.00286 0.00271 1.90478 A45 2.02891 -0.00036 0.00000 -0.00360 -0.00356 2.02534 A46 2.35220 -0.00001 0.00000 0.00080 0.00086 2.35305 A47 1.90455 -0.00005 0.00000 -0.00457 -0.00487 1.89968 A48 2.02239 0.00034 0.00000 0.00896 0.00910 2.03149 A49 2.35615 -0.00029 0.00000 -0.00427 -0.00414 2.35201 D1 -2.93742 -0.00008 0.00000 -0.01237 -0.01119 -2.94861 D2 0.61286 0.00022 0.00000 -0.03531 -0.03508 0.57777 D3 -1.14062 0.00065 0.00000 0.01924 0.02165 -1.11897 D4 -0.76742 -0.00033 0.00000 -0.01599 -0.01583 -0.78325 D5 2.78286 -0.00002 0.00000 -0.03894 -0.03972 2.74314 D6 1.02938 0.00041 0.00000 0.01562 0.01701 1.04640 D7 1.24867 -0.00038 0.00000 -0.01515 -0.01490 1.23377 D8 -1.48423 -0.00008 0.00000 -0.03810 -0.03879 -1.52303 D9 3.04548 0.00035 0.00000 0.01646 0.01794 3.06341 D10 -0.04928 -0.00012 0.00000 0.01579 0.01562 -0.03366 D11 2.11300 -0.00011 0.00000 0.00697 0.00636 2.11937 D12 -2.14349 0.00007 0.00000 0.00088 0.00025 -2.14324 D13 -2.22305 0.00011 0.00000 0.03314 0.03370 -2.18935 D14 -0.06077 0.00011 0.00000 0.02433 0.02444 -0.03633 D15 1.96593 0.00030 0.00000 0.01823 0.01833 1.98425 D16 2.02835 0.00009 0.00000 0.01876 0.01912 2.04747 D17 -2.09255 0.00009 0.00000 0.00994 0.00986 -2.08269 D18 -0.06586 0.00028 0.00000 0.00385 0.00375 -0.06211 D19 -0.61631 -0.00040 0.00000 0.03340 0.03336 -0.58295 D20 2.68945 -0.00024 0.00000 0.05158 0.05250 2.74194 D21 2.95623 -0.00019 0.00000 0.00199 0.00166 2.95789 D22 -0.02120 -0.00003 0.00000 0.02016 0.02080 -0.00040 D23 1.18587 0.00026 0.00000 0.03984 0.03651 1.22238 D24 -1.79156 0.00043 0.00000 0.05801 0.05565 -1.73591 D25 1.15118 -0.00007 0.00000 -0.14587 -0.14503 1.00615 D26 -2.90130 -0.00030 0.00000 -0.14833 -0.14842 -3.04973 D27 -0.81102 0.00051 0.00000 -0.10995 -0.11048 -0.92150 D28 -3.08113 0.00027 0.00000 -0.12959 -0.12853 3.07353 D29 -0.85043 0.00004 0.00000 -0.13205 -0.13192 -0.98235 D30 1.23985 0.00085 0.00000 -0.09368 -0.09398 1.14587 D31 -0.95295 -0.00026 0.00000 -0.16458 -0.16302 -1.11596 D32 1.27775 -0.00049 0.00000 -0.16704 -0.16641 1.11134 D33 -2.91515 0.00031 0.00000 -0.12866 -0.12846 -3.04362 D34 2.96287 0.00033 0.00000 0.04294 0.04213 3.00500 D35 0.80062 0.00032 0.00000 0.05742 0.05755 0.85817 D36 -1.21181 0.00030 0.00000 0.06050 0.06062 -1.15119 D37 -0.53458 0.00015 0.00000 0.01431 0.01396 -0.52063 D38 -2.69684 0.00014 0.00000 0.02879 0.02938 -2.66746 D39 1.57392 0.00012 0.00000 0.03187 0.03245 1.60637 D40 1.16829 -0.00012 0.00000 0.02089 0.01830 1.18659 D41 -0.99397 -0.00013 0.00000 0.03537 0.03373 -0.96024 D42 -3.00639 -0.00015 0.00000 0.03845 0.03679 -2.96960 D43 -2.71530 0.00016 0.00000 -0.04254 -0.04265 -2.75795 D44 0.58082 0.00055 0.00000 -0.01484 -0.01449 0.56633 D45 0.05507 -0.00015 0.00000 -0.07171 -0.07130 -0.01623 D46 -2.93200 0.00024 0.00000 -0.04402 -0.04314 -2.97514 D47 1.78301 -0.00011 0.00000 -0.02508 -0.02352 1.75949 D48 -1.20406 0.00028 0.00000 0.00261 0.00464 -1.19942 D49 -0.99668 -0.00065 0.00000 -0.14372 -0.14491 -1.14159 D50 3.05032 0.00007 0.00000 -0.13451 -0.13486 2.91546 D51 0.92789 0.00059 0.00000 -0.11059 -0.11054 0.81736 D52 -3.05605 -0.00077 0.00000 -0.14350 -0.14420 3.08294 D53 0.99095 -0.00005 0.00000 -0.13430 -0.13415 0.85680 D54 -1.13147 0.00047 0.00000 -0.11037 -0.10982 -1.24130 D55 1.11889 -0.00123 0.00000 -0.14379 -0.14518 0.97371 D56 -1.11730 -0.00051 0.00000 -0.13459 -0.13513 -1.25242 D57 3.04346 0.00001 0.00000 -0.11066 -0.11080 2.93266 D58 0.00924 -0.00044 0.00000 -0.01605 -0.01616 -0.00692 D59 2.98654 -0.00056 0.00000 -0.03541 -0.03662 2.94992 D60 -2.98191 0.00037 0.00000 0.01735 0.01882 -2.96309 D61 -0.00461 0.00025 0.00000 -0.00202 -0.00164 -0.00625 D62 0.03346 -0.00011 0.00000 -0.01910 -0.02027 0.01318 D63 -3.10270 -0.00009 0.00000 -0.02841 -0.03006 -3.13276 D64 -0.03931 0.00007 0.00000 0.03209 0.03301 -0.00630 D65 3.08959 0.00012 0.00000 0.03958 0.04098 3.13057 D66 -0.09143 0.00069 0.00000 0.16923 0.16900 0.07757 D67 -1.88902 0.00054 0.00000 0.14714 0.14831 -1.74071 D68 1.80520 0.00030 0.00000 0.08825 0.08903 1.89423 D69 1.68489 0.00058 0.00000 0.15761 0.15603 1.84092 D70 -0.11270 0.00043 0.00000 0.13553 0.13534 0.02264 D71 -2.70167 0.00019 0.00000 0.07664 0.07606 -2.62561 D72 -1.90583 0.00030 0.00000 0.10118 0.10016 -1.80568 D73 2.57976 0.00015 0.00000 0.07910 0.07947 2.65923 D74 -0.00920 -0.00010 0.00000 0.02021 0.02019 0.01099 D75 -1.88482 -0.00076 0.00000 -0.07704 -0.07396 -1.95878 D76 1.27293 -0.00083 0.00000 -0.08671 -0.08416 1.18877 D77 0.03012 0.00005 0.00000 -0.03269 -0.03341 -0.00329 D78 -3.09532 -0.00002 0.00000 -0.04236 -0.04361 -3.13893 D79 2.75094 -0.00033 0.00000 -0.08052 -0.08017 2.67077 D80 -0.37450 -0.00039 0.00000 -0.09019 -0.09037 -0.46487 D81 1.96542 -0.00021 0.00000 -0.04019 -0.04318 1.92224 D82 -1.18304 -0.00024 0.00000 -0.02845 -0.03081 -1.21385 D83 -0.01459 0.00012 0.00000 -0.00140 -0.00067 -0.01526 D84 3.12013 0.00009 0.00000 0.01034 0.01171 3.13184 D85 -2.64658 0.00025 0.00000 -0.03867 -0.03961 -2.68619 D86 0.48814 0.00022 0.00000 -0.02693 -0.02723 0.46091 Item Value Threshold Converged? Maximum Force 0.005269 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.399491 0.001800 NO RMS Displacement 0.085175 0.001200 NO Predicted change in Energy=-1.472014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352670 1.242870 1.213491 2 6 0 0.066282 0.851333 1.047750 3 6 0 -0.296061 3.532546 1.047820 4 6 0 -1.566940 2.751557 1.188592 5 1 0 -1.977911 0.740512 0.424244 6 1 0 -1.695058 0.837934 2.207271 7 1 0 -2.276334 3.015060 0.356042 8 1 0 -2.072228 3.079421 2.138791 9 1 0 -0.414077 4.618818 0.890592 10 1 0 0.249858 -0.220338 0.869565 11 6 0 0.889022 3.033191 1.547778 12 1 0 1.716225 3.724669 1.772237 13 6 0 1.089285 1.649344 1.548850 14 1 0 2.075654 1.217531 1.767311 15 8 0 -1.594967 1.877793 -2.059442 16 6 0 0.209724 2.950113 -0.988067 17 6 0 0.478195 1.571569 -0.968544 18 1 0 0.953184 3.751926 -1.002690 19 1 0 1.474444 1.123913 -0.945300 20 6 0 -0.657634 0.901977 -1.657024 21 8 0 -0.937767 -0.254425 -1.928875 22 6 0 -1.098193 3.138148 -1.673604 23 8 0 -1.787993 4.104146 -1.959383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481283 0.000000 3 C 2.527150 2.705587 0.000000 4 C 1.524030 2.509603 1.498298 0.000000 5 H 1.125256 2.140039 3.318572 2.190303 0.000000 6 H 1.126411 2.108789 3.249993 2.171653 1.807950 7 H 2.174633 3.263132 2.160517 1.125083 2.295055 8 H 2.178729 3.275359 2.133146 1.125028 2.901562 9 H 3.518841 3.801236 1.103918 2.214624 4.207650 10 H 2.197125 1.101784 3.796570 3.497813 2.466677 11 C 2.888283 2.384834 1.379759 2.498016 3.839011 12 H 3.986181 3.391645 2.147321 3.473725 4.936488 13 C 2.498165 1.390848 2.390954 2.898308 3.390929 14 H 3.472861 2.165513 3.391459 3.994577 4.296832 15 O 3.342742 3.669879 3.752391 3.363625 2.758396 16 C 3.194152 2.927457 2.177127 2.816701 3.415069 17 C 2.867296 2.180333 2.917297 3.198153 2.943292 18 H 4.064945 3.661194 2.411085 3.486184 4.438025 19 H 3.559088 2.455498 3.592872 4.056198 3.733818 20 C 2.973069 2.800432 3.790358 3.513590 2.469995 21 O 3.505496 3.330332 4.859387 4.376115 2.758435 22 C 3.462969 3.740494 2.864457 2.925977 3.305075 23 O 4.294594 4.802289 3.405269 3.433381 4.126957 6 7 8 9 10 6 H 0.000000 7 H 2.916301 0.000000 8 H 2.274030 1.795549 0.000000 9 H 4.203527 2.515112 2.584029 0.000000 10 H 2.586909 4.136805 4.229826 4.884535 0.000000 11 C 3.454209 3.382314 3.020006 2.155035 3.384369 12 H 4.489916 4.295310 3.860451 2.472850 4.304431 13 C 2.973965 3.823004 3.519703 3.392813 2.159115 14 H 3.815224 4.915546 4.561750 4.305364 2.491374 15 O 4.392740 2.755394 4.392818 4.196477 4.047791 16 C 4.277813 2.826894 3.873147 2.589028 3.674801 17 C 3.917531 3.380181 4.293460 3.679438 2.577152 18 H 5.080196 3.580351 4.412967 2.491068 4.447346 19 H 4.479535 4.397530 5.090630 4.376229 2.569116 20 C 4.001641 3.337326 4.598973 4.512713 2.909773 21 O 4.344473 4.207391 5.380282 5.654392 3.040210 22 C 4.550651 2.350027 3.935295 3.038997 4.423163 23 O 5.295072 2.604953 4.233897 3.205448 5.554903 11 12 13 14 15 11 C 0.000000 12 H 1.101267 0.000000 13 C 1.398263 2.179433 0.000000 14 H 2.180117 2.532776 1.098687 0.000000 15 O 4.529590 5.390427 4.503018 5.343542 0.000000 16 C 2.626568 3.238636 2.983551 3.751752 2.356824 17 C 2.938876 3.698707 2.591670 3.187808 2.362590 18 H 2.650582 2.878054 3.309038 3.918674 3.334992 19 H 3.194292 3.769270 2.577831 2.780014 3.351258 20 C 4.147888 5.036133 3.726649 4.392779 1.411648 21 O 5.121786 6.047734 4.452847 4.990907 2.235019 22 C 3.786468 4.487625 4.169629 5.059839 1.408598 23 O 4.540214 5.133083 5.158729 6.094963 2.236944 16 17 18 19 20 16 C 0.000000 17 C 1.404578 0.000000 18 H 1.093550 2.231756 0.000000 19 H 2.221790 1.092451 2.679824 0.000000 20 C 2.322644 1.487436 3.338428 2.258664 0.000000 21 O 3.531418 2.502287 4.525965 2.947202 1.220509 22 C 1.488611 2.331582 2.243880 3.347541 2.279216 23 O 2.503222 3.539960 2.924615 4.533614 3.409255 21 22 23 21 O 0.000000 22 C 3.405943 0.000000 23 O 4.440828 1.220921 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 0.960033 -0.692431 1.485129 2 6 0 1.335608 -1.349867 0.211976 3 6 0 1.417800 1.350746 0.070081 4 6 0 0.979365 0.829344 1.404551 5 1 0 -0.051076 -1.059164 1.815835 6 1 0 1.700140 -1.030083 2.264254 7 1 0 -0.040269 1.230560 1.659868 8 1 0 1.676833 1.242434 2.184668 9 1 0 1.318580 2.440352 -0.076715 10 1 0 1.155046 -2.435605 0.161998 11 6 0 2.301090 0.628349 -0.705598 12 1 0 2.891046 1.145310 -1.478573 13 6 0 2.264911 -0.768080 -0.643814 14 1 0 2.817878 -1.383921 -1.366365 15 8 0 -2.076869 -0.000988 0.271434 16 6 0 -0.294203 0.694988 -1.104189 17 6 0 -0.286130 -0.709550 -1.097151 18 1 0 0.053215 1.337976 -1.917650 19 1 0 0.090792 -1.341553 -1.904586 20 6 0 -1.420629 -1.142287 -0.238013 21 8 0 -1.877045 -2.220863 0.105496 22 6 0 -1.421917 1.136929 -0.238792 23 8 0 -1.874555 2.219956 0.097093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159695 0.8851179 0.6790570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8401085164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 0.035349 -0.001541 0.019065 Ang= 4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495086289511E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 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 -0.002802811 0.003827280 0.000261989 2 6 0.007756840 -0.005480085 0.003853986 3 6 -0.017309541 0.001998327 0.001720874 4 6 0.002508939 0.001672209 -0.002797813 5 1 -0.000710882 0.001463272 0.000668265 6 1 -0.000766239 -0.000171010 -0.000387106 7 1 -0.000052228 0.000677039 0.001046518 8 1 0.001329964 -0.000443449 0.000476170 9 1 -0.001051805 -0.001230937 -0.001255673 10 1 -0.000265123 -0.001260161 -0.001162563 11 6 0.010829373 0.001921456 0.004628552 12 1 0.001073214 -0.001936678 0.001087133 13 6 -0.001611650 -0.001814209 -0.000009008 14 1 0.000578818 0.000976692 0.000892566 15 8 0.000440692 -0.001086692 0.000211518 16 6 0.002732749 0.003285503 -0.003904642 17 6 -0.000830810 0.001431862 -0.006269930 18 1 -0.000194737 -0.000252598 0.000707892 19 1 -0.000942819 -0.001844633 0.000540107 20 6 -0.001521018 -0.001592320 0.000371087 21 8 0.000063541 0.000378600 -0.000253090 22 6 0.000345201 0.000653763 -0.000175577 23 8 0.000400332 -0.001173231 -0.000251255 ------------------------------------------------------------------- Cartesian Forces: Max 0.017309541 RMS 0.003212131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012253880 RMS 0.001525414 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 --- -0.10024 0.00085 0.00407 0.00622 0.00862 Eigenvalues --- 0.01076 0.01353 0.01425 0.02095 0.02230 Eigenvalues --- 0.02547 0.02669 0.02982 0.03054 0.03498 Eigenvalues --- 0.03577 0.03699 0.03954 0.03973 0.04050 Eigenvalues --- 0.04222 0.04475 0.04688 0.04938 0.06156 Eigenvalues --- 0.06348 0.06767 0.07185 0.07268 0.07703 Eigenvalues --- 0.08507 0.09500 0.10295 0.10761 0.11573 Eigenvalues --- 0.12350 0.15011 0.16179 0.19225 0.25966 Eigenvalues --- 0.26133 0.29692 0.30272 0.30510 0.31125 Eigenvalues --- 0.31724 0.31905 0.32067 0.32300 0.32678 Eigenvalues --- 0.33289 0.33371 0.33850 0.35598 0.37811 Eigenvalues --- 0.38057 0.40975 0.46581 0.47576 0.48928 Eigenvalues --- 0.54159 1.10499 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.62761 0.53826 0.14494 0.13615 -0.13521 D85 D67 R6 A15 D19 1 -0.12141 0.11741 -0.11647 -0.11168 0.11003 RFO step: Lambda0=2.306313872D-04 Lambda=-2.05741258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02793997 RMS(Int)= 0.00049875 Iteration 2 RMS(Cart)= 0.00059060 RMS(Int)= 0.00013711 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79922 0.00603 0.00000 0.02401 0.02397 2.82319 R2 2.88000 -0.00072 0.00000 -0.00335 -0.00347 2.87653 R3 2.12643 -0.00073 0.00000 -0.00270 -0.00270 2.12372 R4 2.12861 -0.00005 0.00000 -0.00120 -0.00120 2.12741 R5 2.08207 0.00137 0.00000 0.00057 0.00057 2.08264 R6 2.62832 0.00111 0.00000 0.00969 0.00989 2.63821 R7 4.12023 0.00403 0.00000 -0.02974 -0.02979 4.09044 R8 2.83137 -0.00543 0.00000 -0.02206 -0.02211 2.80926 R9 2.08610 -0.00092 0.00000 -0.00363 -0.00363 2.08248 R10 2.60737 0.01225 0.00000 0.03712 0.03707 2.64444 R11 4.11417 0.00529 0.00000 -0.02256 -0.02254 4.09164 R12 2.12610 -0.00058 0.00000 -0.00169 -0.00169 2.12441 R13 2.12600 -0.00032 0.00000 0.00209 0.00209 2.12808 R14 2.08109 -0.00019 0.00000 -0.00530 -0.00530 2.07579 R15 2.64233 0.00209 0.00000 -0.01131 -0.01116 2.63117 R16 2.07622 0.00031 0.00000 0.00092 0.00092 2.07714 R17 2.66763 -0.00116 0.00000 -0.00626 -0.00625 2.66138 R18 2.66186 0.00068 0.00000 0.00053 0.00055 2.66241 R19 2.65427 0.00319 0.00000 0.01692 0.01687 2.67114 R20 2.06651 -0.00033 0.00000 -0.00122 -0.00122 2.06529 R21 2.81307 -0.00004 0.00000 0.00153 0.00153 2.81460 R22 2.06443 -0.00009 0.00000 0.00043 0.00043 2.06486 R23 2.81085 0.00095 0.00000 0.00103 0.00103 2.81188 R24 2.30643 -0.00032 0.00000 -0.00011 -0.00011 2.30632 R25 2.30721 -0.00110 0.00000 -0.00090 -0.00090 2.30631 A1 1.97633 0.00143 0.00000 0.00914 0.00874 1.98508 A2 1.91323 0.00079 0.00000 0.01301 0.01325 1.92648 A3 1.87011 -0.00032 0.00000 0.00148 0.00150 1.87161 A4 1.93089 -0.00177 0.00000 -0.01928 -0.01920 1.91169 A5 1.90451 -0.00015 0.00000 0.00301 0.00305 1.90755 A6 1.86442 -0.00001 0.00000 -0.00772 -0.00784 1.85658 A7 2.02061 0.00120 0.00000 0.00570 0.00557 2.02618 A8 2.10901 -0.00182 0.00000 -0.02918 -0.02900 2.08001 A9 1.76923 -0.00213 0.00000 -0.02512 -0.02478 1.74444 A10 2.08724 0.00063 0.00000 0.01999 0.01991 2.10716 A11 1.71153 -0.00032 0.00000 -0.00734 -0.00761 1.70392 A12 1.57549 0.00231 0.00000 0.04105 0.04074 1.61622 A13 2.02152 -0.00059 0.00000 0.00284 0.00286 2.02438 A14 2.10116 0.00005 0.00000 -0.01186 -0.01223 2.08893 A15 1.71678 0.00009 0.00000 0.00997 0.01020 1.72698 A16 2.09389 0.00050 0.00000 0.00265 0.00285 2.09674 A17 1.72632 -0.00006 0.00000 -0.01479 -0.01480 1.71152 A18 1.61329 0.00011 0.00000 0.02049 0.02043 1.63372 A19 1.98044 0.00106 0.00000 -0.00008 -0.00054 1.97991 A20 1.90984 -0.00001 0.00000 0.01129 0.01151 1.92135 A21 1.91542 -0.00029 0.00000 -0.00996 -0.01000 1.90541 A22 1.92113 -0.00033 0.00000 0.00160 0.00163 1.92277 A23 1.88432 -0.00078 0.00000 -0.01028 -0.01018 1.87414 A24 1.84788 0.00029 0.00000 0.00758 0.00756 1.85544 A25 2.08491 0.00357 0.00000 0.02941 0.02956 2.11448 A26 2.07313 -0.00199 0.00000 -0.01161 -0.01204 2.06109 A27 2.11027 -0.00155 0.00000 -0.01453 -0.01444 2.09583 A28 2.05130 0.00088 0.00000 0.01496 0.01481 2.06611 A29 2.10188 0.00085 0.00000 0.00757 0.00763 2.10951 A30 2.11497 -0.00170 0.00000 -0.02056 -0.02055 2.09442 A31 1.88205 0.00069 0.00000 0.00184 0.00182 1.88387 A32 1.86918 0.00033 0.00000 0.00577 0.00557 1.87475 A33 1.54509 0.00026 0.00000 0.01598 0.01606 1.56114 A34 1.76474 -0.00016 0.00000 -0.00427 -0.00422 1.76053 A35 2.20169 0.00053 0.00000 -0.00042 -0.00059 2.20110 A36 1.87372 -0.00116 0.00000 -0.01196 -0.01192 1.86180 A37 2.09273 0.00046 0.00000 0.00324 0.00318 2.09592 A38 1.87649 -0.00024 0.00000 0.00006 -0.00018 1.87631 A39 1.58805 -0.00119 0.00000 -0.01044 -0.01036 1.57769 A40 1.70628 0.00070 0.00000 0.00952 0.00964 1.71592 A41 2.18558 0.00123 0.00000 0.01436 0.01439 2.19997 A42 1.86443 0.00013 0.00000 0.00475 0.00474 1.86917 A43 2.11970 -0.00098 0.00000 -0.01902 -0.01900 2.10070 A44 1.90478 -0.00019 0.00000 -0.00146 -0.00151 1.90327 A45 2.02534 -0.00010 0.00000 0.00055 0.00055 2.02589 A46 2.35305 0.00029 0.00000 0.00096 0.00096 2.35401 A47 1.89968 0.00054 0.00000 0.00675 0.00672 1.90640 A48 2.03149 -0.00090 0.00000 -0.00844 -0.00842 2.02306 A49 2.35201 0.00036 0.00000 0.00169 0.00170 2.35371 D1 -2.94861 0.00088 0.00000 -0.01060 -0.01056 -2.95917 D2 0.57777 0.00066 0.00000 -0.00580 -0.00584 0.57194 D3 -1.11897 -0.00027 0.00000 -0.03108 -0.03121 -1.15018 D4 -0.78325 0.00019 0.00000 -0.01929 -0.01920 -0.80245 D5 2.74314 -0.00003 0.00000 -0.01450 -0.01449 2.72865 D6 1.04640 -0.00096 0.00000 -0.03977 -0.03986 1.00654 D7 1.23377 0.00041 0.00000 -0.02092 -0.02080 1.21297 D8 -1.52303 0.00019 0.00000 -0.01613 -0.01609 -1.53912 D9 3.06341 -0.00074 0.00000 -0.04140 -0.04146 3.02196 D10 -0.03366 -0.00004 0.00000 0.03993 0.03999 0.00633 D11 2.11937 0.00028 0.00000 0.05044 0.05049 2.16985 D12 -2.14324 0.00046 0.00000 0.06035 0.06042 -2.08282 D13 -2.18935 -0.00077 0.00000 0.03084 0.03094 -2.15841 D14 -0.03633 -0.00046 0.00000 0.04136 0.04144 0.00512 D15 1.98425 -0.00027 0.00000 0.05127 0.05137 2.03563 D16 2.04747 0.00037 0.00000 0.04968 0.04967 2.09714 D17 -2.08269 0.00068 0.00000 0.06020 0.06017 -2.02252 D18 -0.06211 0.00087 0.00000 0.07011 0.07010 0.00799 D19 -0.58295 0.00061 0.00000 -0.02531 -0.02519 -0.60814 D20 2.74194 0.00056 0.00000 -0.03503 -0.03493 2.70701 D21 2.95789 0.00029 0.00000 -0.01668 -0.01646 2.94143 D22 -0.00040 0.00024 0.00000 -0.02641 -0.02621 -0.02660 D23 1.22238 -0.00073 0.00000 -0.03386 -0.03435 1.18803 D24 -1.73591 -0.00078 0.00000 -0.04358 -0.04410 -1.78001 D25 1.00615 -0.00121 0.00000 0.01465 0.01445 1.02060 D26 -3.04973 -0.00044 0.00000 0.02590 0.02571 -3.02402 D27 -0.92150 -0.00156 0.00000 0.00581 0.00560 -0.91590 D28 3.07353 -0.00062 0.00000 0.01164 0.01170 3.08523 D29 -0.98235 0.00015 0.00000 0.02289 0.02296 -0.95939 D30 1.14587 -0.00097 0.00000 0.00280 0.00285 1.14873 D31 -1.11596 0.00038 0.00000 0.03808 0.03822 -1.07774 D32 1.11134 0.00115 0.00000 0.04933 0.04948 1.16082 D33 -3.04362 0.00003 0.00000 0.02924 0.02938 -3.01424 D34 3.00500 -0.00028 0.00000 -0.04114 -0.04102 2.96398 D35 0.85817 -0.00078 0.00000 -0.05702 -0.05695 0.80122 D36 -1.15119 -0.00052 0.00000 -0.06117 -0.06113 -1.21232 D37 -0.52063 -0.00029 0.00000 -0.05793 -0.05769 -0.57832 D38 -2.66746 -0.00079 0.00000 -0.07382 -0.07362 -2.74108 D39 1.60637 -0.00052 0.00000 -0.07796 -0.07780 1.52857 D40 1.18659 -0.00010 0.00000 -0.03034 -0.03034 1.15625 D41 -0.96024 -0.00060 0.00000 -0.04622 -0.04627 -1.00650 D42 -2.96960 -0.00033 0.00000 -0.05037 -0.05045 -3.02005 D43 -2.75795 0.00055 0.00000 0.04675 0.04681 -2.71114 D44 0.56633 0.00052 0.00000 0.02846 0.02844 0.59477 D45 -0.01623 0.00030 0.00000 0.02912 0.02925 0.01302 D46 -2.97514 0.00027 0.00000 0.01083 0.01088 -2.96426 D47 1.75949 0.00038 0.00000 0.02456 0.02474 1.78423 D48 -1.19942 0.00035 0.00000 0.00627 0.00637 -1.19305 D49 -1.14159 0.00057 0.00000 0.01725 0.01723 -1.12436 D50 2.91546 -0.00015 0.00000 0.01063 0.01056 2.92601 D51 0.81736 -0.00066 0.00000 0.00429 0.00424 0.82160 D52 3.08294 0.00118 0.00000 0.01543 0.01543 3.09837 D53 0.85680 0.00046 0.00000 0.00882 0.00876 0.86556 D54 -1.24130 -0.00005 0.00000 0.00247 0.00245 -1.23885 D55 0.97371 0.00065 0.00000 0.01058 0.01055 0.98427 D56 -1.25242 -0.00007 0.00000 0.00396 0.00388 -1.24855 D57 2.93266 -0.00058 0.00000 -0.00238 -0.00243 2.93023 D58 -0.00692 0.00052 0.00000 0.02155 0.02146 0.01454 D59 2.94992 0.00086 0.00000 0.03451 0.03421 2.98412 D60 -2.96309 -0.00006 0.00000 -0.00177 -0.00147 -2.96456 D61 -0.00625 0.00027 0.00000 0.01119 0.01128 0.00503 D62 0.01318 -0.00027 0.00000 0.00949 0.00944 0.02262 D63 -3.13276 -0.00002 0.00000 0.01946 0.01940 -3.11336 D64 -0.00630 -0.00006 0.00000 -0.01124 -0.01127 -0.01757 D65 3.13057 0.00006 0.00000 -0.01061 -0.01063 3.11994 D66 0.07757 -0.00180 0.00000 -0.02289 -0.02300 0.05457 D67 -1.74071 -0.00065 0.00000 -0.01635 -0.01633 -1.75703 D68 1.89423 -0.00106 0.00000 -0.01031 -0.01035 1.88388 D69 1.84092 -0.00096 0.00000 0.00264 0.00250 1.84342 D70 0.02264 0.00020 0.00000 0.00918 0.00917 0.03181 D71 -2.62561 -0.00022 0.00000 0.01522 0.01515 -2.61046 D72 -1.80568 -0.00127 0.00000 -0.01546 -0.01553 -1.82121 D73 2.65923 -0.00012 0.00000 -0.00893 -0.00886 2.65037 D74 0.01099 -0.00053 0.00000 -0.00288 -0.00288 0.00811 D75 -1.95878 0.00048 0.00000 0.00831 0.00839 -1.95039 D76 1.18877 0.00033 0.00000 0.00755 0.00762 1.19639 D77 -0.00329 0.00038 0.00000 0.00883 0.00880 0.00551 D78 -3.13893 0.00023 0.00000 0.00807 0.00803 -3.13090 D79 2.67077 0.00016 0.00000 -0.00880 -0.00884 2.66193 D80 -0.46487 0.00001 0.00000 -0.00956 -0.00961 -0.47448 D81 1.92224 0.00055 0.00000 0.00090 0.00080 1.92303 D82 -1.21385 0.00024 0.00000 -0.01173 -0.01182 -1.22568 D83 -0.01526 0.00051 0.00000 -0.00399 -0.00396 -0.01922 D84 3.13184 0.00020 0.00000 -0.01662 -0.01658 3.11525 D85 -2.68619 -0.00063 0.00000 -0.00935 -0.00934 -2.69553 D86 0.46091 -0.00093 0.00000 -0.02198 -0.02197 0.43895 Item Value Threshold Converged? Maximum Force 0.012254 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.157089 0.001800 NO RMS Displacement 0.027881 0.001200 NO Predicted change in Energy=-1.007849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338877 1.250244 1.187462 2 6 0 0.092243 0.849728 1.034424 3 6 0 -0.300679 3.536078 1.031062 4 6 0 -1.556606 2.756781 1.190154 5 1 0 -1.964886 0.781578 0.380336 6 1 0 -1.703312 0.819979 2.161848 7 1 0 -2.293501 3.041788 0.390430 8 1 0 -2.019860 3.061752 2.170238 9 1 0 -0.422240 4.616730 0.852699 10 1 0 0.278851 -0.220376 0.848289 11 6 0 0.893824 3.042605 1.567624 12 1 0 1.720212 3.717002 1.830091 13 6 0 1.088511 1.663955 1.576207 14 1 0 2.068718 1.249013 1.850439 15 8 0 -1.612677 1.870183 -2.046062 16 6 0 0.205732 2.949654 -0.990757 17 6 0 0.466632 1.560517 -0.975545 18 1 0 0.954267 3.745339 -1.022758 19 1 0 1.453572 1.091694 -0.965611 20 6 0 -0.676117 0.893357 -1.656066 21 8 0 -0.955444 -0.260640 -1.938504 22 6 0 -1.106009 3.130658 -1.672628 23 8 0 -1.798314 4.091988 -1.965968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493967 0.000000 3 C 2.515423 2.714935 0.000000 4 C 1.522192 2.525828 1.486596 0.000000 5 H 1.123827 2.159689 3.283336 2.173459 0.000000 6 H 1.125775 2.120374 3.259333 2.171846 1.801022 7 H 2.180871 3.303276 2.150830 1.124189 2.283996 8 H 2.170518 3.262529 2.116198 1.126133 2.899304 9 H 3.505071 3.806313 1.101999 2.204558 4.160682 10 H 2.212420 1.102086 3.805287 3.514148 2.501449 11 C 2.888259 2.394900 1.399375 2.495754 3.833291 12 H 3.981946 3.391847 2.180637 3.474058 4.929346 13 C 2.492888 1.396081 2.394133 2.887897 3.395870 14 H 3.471490 2.175261 3.393536 3.981497 4.318525 15 O 3.303781 3.665716 3.737009 3.355934 2.682633 16 C 3.165194 2.919577 2.165202 2.810590 3.360362 17 C 2.834560 2.164570 2.918574 3.196059 2.890924 18 H 4.045872 3.655085 2.415958 3.489801 4.390217 19 H 3.529679 2.431441 3.610970 4.059681 3.686951 20 C 2.941473 2.798396 3.787556 3.514055 2.412541 21 O 3.493057 3.341986 4.864371 4.388021 2.735363 22 C 3.430787 3.737189 2.850063 2.922044 3.235816 23 O 4.269743 4.805081 3.396194 3.435448 4.060997 6 7 8 9 10 6 H 0.000000 7 H 2.902186 0.000000 8 H 2.264027 1.800832 0.000000 9 H 4.215488 2.489127 2.589644 0.000000 10 H 2.595524 4.179515 4.219477 4.887653 0.000000 11 C 3.469624 3.397768 2.975410 2.172789 3.397453 12 H 4.497035 4.317224 3.812242 2.520894 4.306321 13 C 2.974819 3.839595 3.459577 3.394807 2.176263 14 H 3.809102 4.937066 4.483834 4.306028 2.523298 15 O 4.337932 2.787952 4.400321 4.166951 4.040493 16 C 4.256629 2.856980 3.867521 2.563557 3.665587 17 C 3.885909 3.417365 4.281624 3.670560 2.556015 18 H 5.075646 3.611105 4.416780 2.484237 4.436655 19 H 4.452050 4.436470 5.077342 4.387574 2.528188 20 C 3.954362 3.379324 4.598715 4.496873 2.902440 21 O 4.305802 4.256802 5.390086 5.644809 3.048166 22 C 4.516549 2.382067 3.950632 3.008858 4.416140 23 O 5.268200 2.626926 4.268333 3.180223 5.552579 11 12 13 14 15 11 C 0.000000 12 H 1.098461 0.000000 13 C 1.392355 2.162985 0.000000 14 H 2.162715 2.492558 1.099176 0.000000 15 O 4.551466 5.435389 4.523249 5.396410 0.000000 16 C 2.650929 3.292363 3.003602 3.799381 2.363374 17 C 2.974355 3.754129 2.628473 3.263418 2.359115 18 H 2.684691 2.954018 3.332387 3.965969 3.339545 19 H 3.246021 3.844384 2.630892 2.886744 3.342948 20 C 4.180449 5.086123 3.762356 4.467234 1.408343 21 O 5.159860 6.097793 4.498334 5.077469 2.232472 22 C 3.808716 4.538762 4.185936 5.102106 1.408887 23 O 4.564546 5.189479 5.174563 6.131998 2.230985 16 17 18 19 20 16 C 0.000000 17 C 1.413507 0.000000 18 H 1.092906 2.239077 0.000000 19 H 2.238247 1.092677 2.700815 0.000000 20 C 2.334234 1.487980 3.345599 2.247586 0.000000 21 O 3.542957 2.503238 4.531386 2.928940 1.220452 22 C 1.489421 2.329049 2.246086 3.347940 2.278288 23 O 2.504429 3.538257 2.930275 4.536214 3.403910 21 22 23 21 O 0.000000 22 C 3.405035 0.000000 23 O 4.433571 1.220446 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 0.924079 -0.693617 1.468330 2 6 0 1.319739 -1.369179 0.195928 3 6 0 1.416715 1.341288 0.074119 4 6 0 0.983689 0.825851 1.399555 5 1 0 -0.107132 -1.015546 1.778091 6 1 0 1.624626 -1.057426 2.270980 7 1 0 -0.012972 1.264363 1.679157 8 1 0 1.720303 1.202038 2.163793 9 1 0 1.309068 2.427076 -0.080405 10 1 0 1.122345 -2.452017 0.140352 11 6 0 2.336986 0.611275 -0.686429 12 1 0 2.971940 1.103156 -1.435765 13 6 0 2.290675 -0.778468 -0.614866 14 1 0 2.893572 -1.384766 -1.305595 15 8 0 -2.072501 0.017999 0.272889 16 6 0 -0.278778 0.696707 -1.108216 17 6 0 -0.293520 -0.716622 -1.091290 18 1 0 0.068294 1.327471 -1.930481 19 1 0 0.066090 -1.373000 -1.887401 20 6 0 -1.435473 -1.131890 -0.232464 21 8 0 -1.915371 -2.202499 0.103687 22 6 0 -1.408381 1.146186 -0.247785 23 8 0 -1.860944 2.230683 0.081671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229305 0.8820634 0.6755951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7462733581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001032 0.003047 0.004616 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502368105489E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9989 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 0.001508552 -0.001287525 -0.000450256 2 6 -0.003004067 0.002843613 -0.001898393 3 6 0.005065186 -0.000214816 -0.001582749 4 6 -0.000829778 -0.001104094 0.001401536 5 1 0.000294598 -0.000756844 0.000014516 6 1 0.000008410 0.000115588 0.000050647 7 1 -0.000466161 -0.000141219 0.000499093 8 1 -0.000228204 -0.000107604 0.000101489 9 1 -0.000034210 0.000081856 -0.000397694 10 1 -0.000201680 0.000195600 0.000324689 11 6 -0.003784410 0.002134982 -0.000996923 12 1 -0.000224264 0.001203049 0.000120614 13 6 0.001662293 -0.001947327 -0.000338909 14 1 0.000256267 -0.000913620 0.000064108 15 8 -0.000522459 0.000074810 -0.000298604 16 6 -0.000597255 -0.000687098 0.001733681 17 6 -0.000778378 -0.000511214 0.002371403 18 1 0.000196687 -0.000506555 0.000049860 19 1 0.000029103 0.000411392 -0.000348725 20 6 0.001022971 0.000231603 -0.000422122 21 8 -0.000056744 -0.000623936 0.000251313 22 6 0.000847291 0.000721863 -0.000201580 23 8 -0.000163749 0.000787496 -0.000046993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065186 RMS 0.001218351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003518229 RMS 0.000578401 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 12 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 --- -0.10336 -0.00129 0.00198 0.00666 0.00910 Eigenvalues --- 0.01066 0.01156 0.01454 0.02068 0.02226 Eigenvalues --- 0.02564 0.02653 0.02992 0.03064 0.03517 Eigenvalues --- 0.03583 0.03674 0.03964 0.03971 0.04059 Eigenvalues --- 0.04229 0.04504 0.04638 0.05028 0.06212 Eigenvalues --- 0.06386 0.06853 0.07201 0.07297 0.07805 Eigenvalues --- 0.08545 0.09518 0.10246 0.10798 0.11620 Eigenvalues --- 0.12557 0.15017 0.16148 0.19303 0.25976 Eigenvalues --- 0.26178 0.29794 0.30345 0.30527 0.31123 Eigenvalues --- 0.31756 0.31912 0.32066 0.32297 0.32749 Eigenvalues --- 0.33294 0.33375 0.33826 0.35617 0.37886 Eigenvalues --- 0.38129 0.41043 0.46789 0.47619 0.48768 Eigenvalues --- 0.54215 1.10495 1.11366 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 -0.61380 -0.54859 -0.14530 -0.14061 0.13538 D67 R6 D19 D85 A15 1 -0.12475 0.12000 -0.11733 0.11630 0.11051 RFO step: Lambda0=3.596629669D-05 Lambda=-2.11902840D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09644019 RMS(Int)= 0.00367294 Iteration 2 RMS(Cart)= 0.00465269 RMS(Int)= 0.00137573 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00137571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82319 -0.00234 0.00000 -0.03616 -0.03544 2.78775 R2 2.87653 0.00024 0.00000 -0.00039 0.00091 2.87744 R3 2.12372 0.00014 0.00000 0.00244 0.00244 2.12617 R4 2.12741 0.00000 0.00000 0.00212 0.00212 2.12953 R5 2.08264 -0.00028 0.00000 0.00208 0.00208 2.08472 R6 2.63821 -0.00005 0.00000 -0.01240 -0.01322 2.62499 R7 4.09044 -0.00146 0.00000 0.08224 0.08219 4.17264 R8 2.80926 0.00245 0.00000 0.02277 0.02310 2.83236 R9 2.08248 0.00015 0.00000 -0.00023 -0.00023 2.08225 R10 2.64444 -0.00352 0.00000 -0.02374 -0.02403 2.62041 R11 4.09164 -0.00157 0.00000 -0.04356 -0.04361 4.04802 R12 2.12441 -0.00009 0.00000 -0.00312 -0.00312 2.12129 R13 2.12808 0.00015 0.00000 0.00302 0.00302 2.13111 R14 2.07579 0.00060 0.00000 0.00563 0.00563 2.08142 R15 2.63117 0.00187 0.00000 0.04037 0.03918 2.67035 R16 2.07714 0.00059 0.00000 0.00275 0.00275 2.07989 R17 2.66138 0.00076 0.00000 0.00877 0.00876 2.67014 R18 2.66241 0.00047 0.00000 0.00243 0.00253 2.66495 R19 2.67114 -0.00042 0.00000 -0.02187 -0.02200 2.64914 R20 2.06529 -0.00024 0.00000 -0.00044 -0.00044 2.06486 R21 2.81460 -0.00028 0.00000 -0.00458 -0.00451 2.81009 R22 2.06486 -0.00015 0.00000 -0.00268 -0.00268 2.06218 R23 2.81188 -0.00027 0.00000 0.00115 0.00104 2.81292 R24 2.30632 0.00054 0.00000 0.00127 0.00127 2.30760 R25 2.30631 0.00072 0.00000 0.00120 0.00120 2.30751 A1 1.98508 -0.00008 0.00000 -0.01406 -0.01627 1.96881 A2 1.92648 -0.00035 0.00000 -0.01586 -0.01512 1.91136 A3 1.87161 -0.00001 0.00000 0.02492 0.02578 1.89740 A4 1.91169 0.00049 0.00000 0.03436 0.03423 1.94593 A5 1.90755 0.00000 0.00000 -0.00392 -0.00236 1.90519 A6 1.85658 -0.00006 0.00000 -0.02696 -0.02720 1.82938 A7 2.02618 -0.00061 0.00000 -0.02009 -0.01970 2.00648 A8 2.08001 0.00084 0.00000 0.04781 0.04808 2.12808 A9 1.74444 0.00099 0.00000 -0.04822 -0.05079 1.69365 A10 2.10716 -0.00035 0.00000 -0.01716 -0.01789 2.08927 A11 1.70392 0.00010 0.00000 0.00814 0.00973 1.71365 A12 1.61622 -0.00074 0.00000 0.01302 0.01354 1.62976 A13 2.02438 0.00038 0.00000 -0.00314 -0.00128 2.02310 A14 2.08893 -0.00012 0.00000 -0.02592 -0.02634 2.06259 A15 1.72698 0.00043 0.00000 0.06797 0.06528 1.79226 A16 2.09674 -0.00031 0.00000 0.02662 0.02539 2.12212 A17 1.71152 -0.00010 0.00000 -0.04711 -0.04481 1.66671 A18 1.63372 -0.00019 0.00000 -0.01387 -0.01275 1.62097 A19 1.97991 -0.00040 0.00000 0.00684 0.00333 1.98324 A20 1.92135 -0.00023 0.00000 0.01174 0.01188 1.93322 A21 1.90541 0.00021 0.00000 -0.01675 -0.01522 1.89019 A22 1.92277 0.00040 0.00000 0.00935 0.01050 1.93326 A23 1.87414 0.00028 0.00000 -0.02672 -0.02609 1.84805 A24 1.85544 -0.00025 0.00000 0.01478 0.01445 1.86989 A25 2.11448 -0.00129 0.00000 -0.02716 -0.02658 2.08789 A26 2.06109 0.00038 0.00000 -0.00817 -0.00907 2.05202 A27 2.09583 0.00089 0.00000 0.03290 0.03297 2.12880 A28 2.06611 -0.00088 0.00000 -0.01158 -0.01302 2.05309 A29 2.10951 -0.00028 0.00000 -0.01274 -0.01245 2.09706 A30 2.09442 0.00118 0.00000 0.03005 0.03046 2.12488 A31 1.88387 -0.00026 0.00000 -0.00295 -0.00295 1.88092 A32 1.87475 -0.00008 0.00000 0.02700 0.02196 1.89671 A33 1.56114 -0.00008 0.00000 0.03231 0.03424 1.59539 A34 1.76053 0.00021 0.00000 -0.07324 -0.07035 1.69018 A35 2.20110 -0.00002 0.00000 -0.02117 -0.02036 2.18074 A36 1.86180 0.00036 0.00000 0.01467 0.01447 1.87627 A37 2.09592 -0.00038 0.00000 0.00929 0.00922 2.10513 A38 1.87631 0.00016 0.00000 -0.02403 -0.02908 1.84723 A39 1.57769 0.00004 0.00000 -0.05540 -0.05282 1.52486 A40 1.71592 0.00007 0.00000 0.08277 0.08466 1.80058 A41 2.19997 -0.00018 0.00000 0.01489 0.01447 2.21443 A42 1.86917 0.00007 0.00000 -0.00451 -0.00421 1.86495 A43 2.10070 -0.00002 0.00000 -0.00649 -0.00609 2.09461 A44 1.90327 -0.00004 0.00000 0.00003 -0.00025 1.90301 A45 2.02589 0.00031 0.00000 0.00258 0.00273 2.02862 A46 2.35401 -0.00027 0.00000 -0.00261 -0.00247 2.35154 A47 1.90640 -0.00014 0.00000 -0.00763 -0.00768 1.89873 A48 2.02306 0.00048 0.00000 0.01237 0.01236 2.03543 A49 2.35371 -0.00034 0.00000 -0.00470 -0.00469 2.34902 D1 -2.95917 -0.00024 0.00000 -0.06487 -0.06388 -3.02305 D2 0.57194 0.00018 0.00000 -0.08853 -0.08853 0.48341 D3 -1.15018 0.00023 0.00000 -0.08786 -0.08466 -1.23484 D4 -0.80245 0.00007 0.00000 -0.04224 -0.04248 -0.84493 D5 2.72865 0.00049 0.00000 -0.06590 -0.06712 2.66153 D6 1.00654 0.00054 0.00000 -0.06522 -0.06325 0.94328 D7 1.21297 -0.00018 0.00000 -0.06856 -0.06851 1.14445 D8 -1.53912 0.00023 0.00000 -0.09222 -0.09316 -1.63227 D9 3.02196 0.00029 0.00000 -0.09154 -0.08929 2.93267 D10 0.00633 0.00015 0.00000 0.11056 0.11004 0.11637 D11 2.16985 0.00020 0.00000 0.13689 0.13583 2.30569 D12 -2.08282 -0.00010 0.00000 0.15169 0.15109 -1.93172 D13 -2.15841 0.00029 0.00000 0.11509 0.11564 -2.04277 D14 0.00512 0.00035 0.00000 0.14141 0.14143 0.14655 D15 2.03563 0.00004 0.00000 0.15622 0.15669 2.19232 D16 2.09714 0.00008 0.00000 0.13032 0.13048 2.22762 D17 -2.02252 0.00014 0.00000 0.15664 0.15627 -1.86625 D18 0.00799 -0.00017 0.00000 0.17145 0.17153 0.17952 D19 -0.60814 -0.00038 0.00000 0.06156 0.06175 -0.54638 D20 2.70701 -0.00060 0.00000 0.02108 0.02275 2.72976 D21 2.94143 0.00010 0.00000 0.03649 0.03541 2.97684 D22 -0.02660 -0.00013 0.00000 -0.00400 -0.00359 -0.03020 D23 1.18803 0.00049 0.00000 0.02164 0.01883 1.20686 D24 -1.78001 0.00026 0.00000 -0.01885 -0.02017 -1.80018 D25 1.02060 0.00045 0.00000 0.16604 0.16366 1.18427 D26 -3.02402 0.00031 0.00000 0.15338 0.15373 -2.87028 D27 -0.91590 0.00030 0.00000 0.14501 0.14403 -0.77187 D28 3.08523 0.00008 0.00000 0.13538 0.13366 -3.06430 D29 -0.95939 -0.00006 0.00000 0.12272 0.12373 -0.83566 D30 1.14873 -0.00007 0.00000 0.11434 0.11402 1.26275 D31 -1.07774 -0.00040 0.00000 0.12142 0.11944 -0.95830 D32 1.16082 -0.00054 0.00000 0.10876 0.10951 1.27034 D33 -3.01424 -0.00055 0.00000 0.10039 0.09981 -2.91443 D34 2.96398 -0.00024 0.00000 -0.10482 -0.10565 2.85833 D35 0.80122 0.00005 0.00000 -0.13246 -0.13219 0.66903 D36 -1.21232 -0.00003 0.00000 -0.14002 -0.14011 -1.35243 D37 -0.57832 -0.00046 0.00000 -0.10469 -0.10517 -0.68349 D38 -2.74108 -0.00017 0.00000 -0.13233 -0.13171 -2.87278 D39 1.52857 -0.00025 0.00000 -0.13990 -0.13963 1.38894 D40 1.15625 -0.00046 0.00000 -0.08657 -0.08904 1.06721 D41 -1.00650 -0.00017 0.00000 -0.11422 -0.11558 -1.12208 D42 -3.02005 -0.00025 0.00000 -0.12178 -0.12350 3.13964 D43 -2.71114 0.00022 0.00000 0.05959 0.05907 -2.65207 D44 0.59477 0.00025 0.00000 0.07322 0.07311 0.66788 D45 0.01302 0.00015 0.00000 0.05219 0.05251 0.06553 D46 -2.96426 0.00018 0.00000 0.06583 0.06655 -2.89771 D47 1.78423 -0.00014 0.00000 -0.00649 -0.00396 1.78027 D48 -1.19305 -0.00011 0.00000 0.00715 0.01008 -1.18297 D49 -1.12436 0.00059 0.00000 0.16233 0.16458 -0.95978 D50 2.92601 0.00066 0.00000 0.16618 0.16656 3.09258 D51 0.82160 0.00105 0.00000 0.15713 0.15797 0.97958 D52 3.09837 0.00012 0.00000 0.16094 0.16301 -3.02181 D53 0.86556 0.00019 0.00000 0.16479 0.16499 1.03055 D54 -1.23885 0.00058 0.00000 0.15574 0.15640 -1.08245 D55 0.98427 0.00049 0.00000 0.14404 0.14568 1.12994 D56 -1.24855 0.00056 0.00000 0.14789 0.14766 -1.10089 D57 2.93023 0.00095 0.00000 0.13884 0.13906 3.06930 D58 0.01454 -0.00039 0.00000 -0.06732 -0.06687 -0.05233 D59 2.98412 -0.00031 0.00000 -0.03153 -0.03169 2.95243 D60 -2.96456 -0.00014 0.00000 -0.04802 -0.04656 -3.01111 D61 0.00503 -0.00007 0.00000 -0.01224 -0.01138 -0.00635 D62 0.02262 0.00008 0.00000 0.01734 0.01630 0.03892 D63 -3.11336 0.00003 0.00000 0.01759 0.01612 -3.09724 D64 -0.01757 -0.00006 0.00000 -0.02289 -0.02161 -0.03918 D65 3.11994 -0.00008 0.00000 -0.01467 -0.01273 3.10721 D66 0.05457 0.00022 0.00000 -0.15543 -0.15430 -0.09973 D67 -1.75703 0.00012 0.00000 -0.06908 -0.06726 -1.82430 D68 1.88388 0.00040 0.00000 -0.07398 -0.07299 1.81089 D69 1.84342 0.00004 0.00000 -0.10067 -0.10120 1.74222 D70 0.03181 -0.00006 0.00000 -0.01432 -0.01416 0.01765 D71 -2.61046 0.00021 0.00000 -0.01922 -0.01989 -2.63034 D72 -1.82121 -0.00014 0.00000 -0.09029 -0.09003 -1.91124 D73 2.65037 -0.00024 0.00000 -0.00394 -0.00300 2.64738 D74 0.00811 0.00004 0.00000 -0.00884 -0.00872 -0.00061 D75 -1.95039 -0.00010 0.00000 0.01486 0.01879 -1.93160 D76 1.19639 -0.00007 0.00000 0.00439 0.00759 1.20397 D77 0.00551 0.00002 0.00000 0.01987 0.01911 0.02461 D78 -3.13090 0.00004 0.00000 0.00939 0.00790 -3.12300 D79 2.66193 -0.00004 0.00000 0.01838 0.01894 2.68087 D80 -0.47448 -0.00001 0.00000 0.00790 0.00773 -0.46675 D81 1.92303 0.00015 0.00000 -0.00007 -0.00353 1.91951 D82 -1.22568 0.00022 0.00000 -0.00036 -0.00327 -1.22894 D83 -0.01922 -0.00008 0.00000 -0.00486 -0.00434 -0.02357 D84 3.11525 0.00000 0.00000 -0.00515 -0.00408 3.11117 D85 -2.69553 0.00024 0.00000 -0.01671 -0.01660 -2.71213 D86 0.43895 0.00031 0.00000 -0.01701 -0.01634 0.42260 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.357061 0.001800 NO RMS Displacement 0.096522 0.001200 NO Predicted change in Energy=-1.856332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305891 1.193725 1.195451 2 6 0 0.130112 0.868550 1.103726 3 6 0 -0.346963 3.522588 0.968498 4 6 0 -1.571817 2.692937 1.209081 5 1 0 -1.860717 0.684222 0.359707 6 1 0 -1.720763 0.735934 2.137897 7 1 0 -2.382855 2.959921 0.480362 8 1 0 -1.940783 2.977797 2.235969 9 1 0 -0.524354 4.575096 0.694825 10 1 0 0.357403 -0.203034 0.973064 11 6 0 0.845024 3.113469 1.546955 12 1 0 1.613612 3.861566 1.797553 13 6 0 1.109929 1.726030 1.587713 14 1 0 2.099588 1.333362 1.866594 15 8 0 -1.629598 1.999514 -2.059710 16 6 0 0.264749 2.902086 -0.988405 17 6 0 0.419350 1.508770 -0.989598 18 1 0 1.085903 3.622949 -0.989702 19 1 0 1.359063 0.954137 -0.976532 20 6 0 -0.769392 0.943237 -1.684432 21 8 0 -1.133265 -0.182516 -1.986802 22 6 0 -1.014930 3.210649 -1.680131 23 8 0 -1.609365 4.238618 -1.964679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475214 0.000000 3 C 2.528765 2.699965 0.000000 4 C 1.522675 2.497208 1.498823 0.000000 5 H 1.125119 2.133294 3.273897 2.199962 0.000000 6 H 1.126896 2.124343 3.319678 2.171346 1.784438 7 H 2.188756 3.328276 2.167885 1.122539 2.337946 8 H 2.160712 3.165360 2.107971 1.127732 2.964330 9 H 3.506437 3.786029 1.101879 2.214535 4.127599 10 H 2.183331 1.103188 3.791624 3.487727 2.466472 11 C 2.904377 2.397335 1.386660 2.476314 3.825158 12 H 4.000424 3.411790 2.155480 3.443683 4.922791 13 C 2.504676 1.389085 2.394490 2.875766 3.379068 14 H 3.473790 2.162604 3.403660 3.969884 4.286736 15 O 3.368999 3.792490 3.624217 3.342031 2.763510 16 C 3.186634 2.920687 2.142122 2.871527 3.354689 17 C 2.801812 2.208064 2.911501 3.193930 2.774746 18 H 4.049283 3.589246 2.428523 3.572540 4.374881 19 H 3.446287 2.417668 3.645629 4.048504 3.496480 20 C 2.940119 2.930616 3.724183 3.475306 2.331649 21 O 3.471393 3.500317 4.804151 4.321368 2.605096 22 C 3.524431 3.813975 2.749313 2.987590 3.355463 23 O 4.398851 4.878345 3.272596 3.530339 4.254372 6 7 8 9 10 6 H 0.000000 7 H 2.851649 0.000000 8 H 2.254767 1.810498 0.000000 9 H 4.272355 2.471601 2.633014 0.000000 10 H 2.560716 4.213793 4.122411 4.866769 0.000000 11 C 3.547556 3.402999 2.872955 2.176620 3.400929 12 H 4.582953 4.303452 3.688764 2.509190 4.333453 13 C 3.048903 3.866296 3.360654 3.403719 2.159948 14 H 3.876288 4.965846 4.377808 4.332084 2.488799 15 O 4.384614 2.818110 4.416643 3.929714 4.242299 16 C 4.290482 3.028272 3.907262 2.500982 3.673923 17 C 3.867632 3.481232 4.258233 3.623564 2.605024 18 H 5.098441 3.825307 4.470123 2.517368 4.361342 19 H 4.385500 4.488614 5.030343 4.410447 2.478567 20 C 3.944398 3.369957 4.569588 4.348713 3.105782 21 O 4.266361 4.186082 5.335865 5.495158 3.314108 22 C 4.604318 2.569400 4.030790 2.782588 4.536074 23 O 5.395584 2.865585 4.398290 2.891959 5.676863 11 12 13 14 15 11 C 0.000000 12 H 1.101442 0.000000 13 C 1.413089 2.204142 0.000000 14 H 2.201108 2.575413 1.100631 0.000000 15 O 4.513610 5.372534 4.569845 5.455863 0.000000 16 C 2.609493 3.240617 2.955303 3.738789 2.356031 17 C 3.031560 3.837983 2.677056 3.318402 2.363082 18 H 2.598503 2.846789 3.200304 3.798445 3.339820 19 H 3.360794 4.026597 2.689468 2.962357 3.346368 20 C 4.214037 5.130260 3.853770 4.581815 1.412979 21 O 5.221549 6.182335 4.631589 5.253368 2.238954 22 C 3.725984 4.407631 4.171081 5.079732 1.410229 23 O 4.429623 4.968313 5.130998 6.072519 2.241211 16 17 18 19 20 16 C 0.000000 17 C 1.401867 0.000000 18 H 1.092674 2.216764 0.000000 19 H 2.234316 1.091260 2.682787 0.000000 20 C 2.321850 1.488533 3.332510 2.243113 0.000000 21 O 3.530723 2.503094 4.516688 2.919644 1.221127 22 C 1.487035 2.330319 2.249484 3.350035 2.280672 23 O 2.500347 3.538155 2.931569 4.536057 3.412276 21 22 23 21 O 0.000000 22 C 3.409049 0.000000 23 O 4.446750 1.221082 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 0.985131 -0.877181 1.374909 2 6 0 1.448282 -1.353059 0.057606 3 6 0 1.301742 1.339200 0.199295 4 6 0 0.986258 0.641313 1.487663 5 1 0 -0.031928 -1.305997 1.593087 6 1 0 1.656247 -1.307676 2.171258 7 1 0 0.014571 1.009592 1.912268 8 1 0 1.799340 0.942232 2.208861 9 1 0 1.046632 2.410297 0.156795 10 1 0 1.351367 -2.439848 -0.105254 11 6 0 2.277395 0.791836 -0.620045 12 1 0 2.857597 1.447293 -1.288564 13 6 0 2.332696 -0.616613 -0.720222 14 1 0 2.954865 -1.119435 -1.476174 15 8 0 -2.075629 0.028171 0.296836 16 6 0 -0.288701 0.698406 -1.084667 17 6 0 -0.315808 -0.703110 -1.100451 18 1 0 0.079723 1.326518 -1.899331 19 1 0 0.032886 -1.355858 -1.902436 20 6 0 -1.457772 -1.122370 -0.242624 21 8 0 -1.949079 -2.195673 0.070086 22 6 0 -1.409105 1.157685 -0.221515 23 8 0 -1.840543 2.249532 0.114303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197185 0.8769082 0.6720408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2267524319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 -0.032550 -0.004364 -0.007235 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.481019711727E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 -0.008348941 0.003715401 0.000151161 2 6 0.009695340 -0.007583731 0.001678179 3 6 -0.011928551 -0.001816869 0.002937745 4 6 0.001825803 0.002418454 -0.000721644 5 1 -0.001909410 0.002121369 0.000034967 6 1 0.001350926 0.000807697 0.000944512 7 1 0.001360756 -0.000818857 -0.000731187 8 1 -0.001476732 0.000612677 -0.001250713 9 1 -0.000241669 0.000828723 0.002045055 10 1 0.001041105 -0.000335595 -0.001190033 11 6 0.011339488 -0.011421636 -0.000046289 12 1 0.001534398 -0.003907355 -0.000416721 13 6 -0.005254065 0.012047733 0.003109244 14 1 -0.000668931 0.003213939 -0.000487629 15 8 0.001743984 -0.000053555 -0.000677317 16 6 0.003401458 0.002994718 -0.004783913 17 6 0.000817228 -0.003130099 -0.003120344 18 1 -0.000208797 0.001692278 0.000787564 19 1 0.000695084 0.000033739 0.000640117 20 6 -0.001586469 -0.000955933 0.000823201 21 8 0.000003139 0.002226606 0.000098400 22 6 -0.003541256 -0.000425233 0.000175064 23 8 0.000356111 -0.002264472 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.012047733 RMS 0.003801074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012211604 RMS 0.001858328 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 19 20 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 --- -0.10250 -0.00157 0.00395 0.00681 0.00861 Eigenvalues --- 0.00985 0.01135 0.01460 0.02035 0.02173 Eigenvalues --- 0.02549 0.02701 0.02999 0.03122 0.03535 Eigenvalues --- 0.03590 0.03696 0.03901 0.03965 0.04068 Eigenvalues --- 0.04268 0.04532 0.04601 0.05001 0.06184 Eigenvalues --- 0.06401 0.06882 0.07204 0.07315 0.07882 Eigenvalues --- 0.08561 0.09577 0.10214 0.10810 0.11647 Eigenvalues --- 0.12742 0.15012 0.16193 0.19168 0.25975 Eigenvalues --- 0.26225 0.29902 0.30421 0.30632 0.31136 Eigenvalues --- 0.31784 0.31917 0.32075 0.32297 0.32842 Eigenvalues --- 0.33294 0.33370 0.33830 0.35610 0.37944 Eigenvalues --- 0.38190 0.41456 0.46825 0.47883 0.49027 Eigenvalues --- 0.54353 1.10495 1.11373 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 R19 1 0.62075 0.54430 0.14107 0.13851 -0.13363 R6 D67 D43 D19 A15 1 -0.12505 0.12406 -0.11391 0.11246 -0.10821 RFO step: Lambda0=1.631901389D-05 Lambda=-3.40034401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05695589 RMS(Int)= 0.00287113 Iteration 2 RMS(Cart)= 0.00300197 RMS(Int)= 0.00064828 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00064821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78775 0.00971 0.00000 0.01970 0.01978 2.80753 R2 2.87744 -0.00196 0.00000 -0.00312 -0.00341 2.87402 R3 2.12617 -0.00005 0.00000 -0.00139 -0.00139 2.12478 R4 2.12953 -0.00004 0.00000 -0.00096 -0.00096 2.12856 R5 2.08472 0.00068 0.00000 -0.00002 -0.00002 2.08470 R6 2.62499 0.00144 0.00000 0.01401 0.01428 2.63927 R7 4.17264 0.00206 0.00000 -0.10740 -0.10757 4.06507 R8 2.83236 -0.00404 0.00000 -0.01361 -0.01392 2.81844 R9 2.08225 0.00032 0.00000 0.00055 0.00055 2.08280 R10 2.62041 0.00891 0.00000 0.00634 0.00645 2.62686 R11 4.04802 0.00383 0.00000 0.08777 0.08786 4.13589 R12 2.12129 -0.00070 0.00000 0.00370 0.00370 2.12499 R13 2.13111 -0.00050 0.00000 -0.00309 -0.00309 2.12801 R14 2.08142 -0.00168 0.00000 -0.00252 -0.00252 2.07890 R15 2.67035 -0.01221 0.00000 -0.00749 -0.00709 2.66326 R16 2.07989 -0.00187 0.00000 -0.00315 -0.00315 2.07674 R17 2.67014 -0.00123 0.00000 -0.00518 -0.00527 2.66487 R18 2.66495 -0.00104 0.00000 0.00360 0.00355 2.66849 R19 2.64914 0.00258 0.00000 0.01527 0.01525 2.66440 R20 2.06486 0.00096 0.00000 -0.00169 -0.00169 2.06317 R21 2.81009 0.00178 0.00000 -0.00496 -0.00491 2.80518 R22 2.06218 0.00059 0.00000 0.00427 0.00427 2.06645 R23 2.81292 0.00012 0.00000 0.00348 0.00349 2.81640 R24 2.30760 -0.00208 0.00000 -0.00082 -0.00082 2.30677 R25 2.30751 -0.00208 0.00000 -0.00082 -0.00082 2.30669 A1 1.96881 -0.00043 0.00000 0.01385 0.01063 1.97944 A2 1.91136 0.00185 0.00000 0.01022 0.01128 1.92264 A3 1.89740 -0.00024 0.00000 -0.02224 -0.02116 1.87624 A4 1.94593 -0.00151 0.00000 -0.02395 -0.02310 1.92283 A5 1.90519 -0.00009 0.00000 0.00031 0.00142 1.90662 A6 1.82938 0.00049 0.00000 0.02205 0.02162 1.85100 A7 2.00648 0.00189 0.00000 0.00771 0.00758 2.01406 A8 2.12808 -0.00280 0.00000 -0.03018 -0.03132 2.09677 A9 1.69365 0.00024 0.00000 0.03568 0.03530 1.72895 A10 2.08927 0.00105 0.00000 0.00466 0.00452 2.09379 A11 1.71365 -0.00094 0.00000 0.00772 0.00756 1.72121 A12 1.62976 0.00019 0.00000 0.00500 0.00588 1.63565 A13 2.02310 -0.00144 0.00000 -0.00910 -0.00779 2.01531 A14 2.06259 0.00060 0.00000 0.03615 0.03382 2.09641 A15 1.79226 0.00198 0.00000 -0.04585 -0.04543 1.74683 A16 2.12212 0.00083 0.00000 -0.01690 -0.01626 2.10586 A17 1.66671 0.00008 0.00000 0.05101 0.05073 1.71744 A18 1.62097 -0.00187 0.00000 -0.03161 -0.03033 1.59064 A19 1.98324 0.00011 0.00000 0.00592 0.00195 1.98519 A20 1.93322 -0.00012 0.00000 -0.01619 -0.01532 1.91790 A21 1.89019 0.00010 0.00000 0.01599 0.01686 1.90705 A22 1.93326 0.00010 0.00000 -0.01456 -0.01332 1.91994 A23 1.84805 -0.00008 0.00000 0.02555 0.02623 1.87428 A24 1.86989 -0.00011 0.00000 -0.01517 -0.01549 1.85440 A25 2.08789 0.00375 0.00000 0.01411 0.01451 2.10240 A26 2.05202 0.00030 0.00000 0.01010 0.00916 2.06118 A27 2.12880 -0.00390 0.00000 -0.02632 -0.02577 2.10303 A28 2.05309 0.00263 0.00000 0.00118 0.00024 2.05333 A29 2.09706 0.00130 0.00000 0.01202 0.01221 2.10926 A30 2.12488 -0.00401 0.00000 -0.01714 -0.01682 2.10806 A31 1.88092 0.00102 0.00000 0.00382 0.00362 1.88454 A32 1.89671 -0.00057 0.00000 -0.03307 -0.03336 1.86335 A33 1.59539 -0.00016 0.00000 -0.02626 -0.02595 1.56944 A34 1.69018 0.00052 0.00000 0.01936 0.01957 1.70975 A35 2.18074 0.00035 0.00000 0.01923 0.01845 2.19919 A36 1.87627 -0.00094 0.00000 -0.00280 -0.00284 1.87343 A37 2.10513 0.00078 0.00000 0.00611 0.00590 2.11103 A38 1.84723 -0.00075 0.00000 0.03656 0.03625 1.88348 A39 1.52486 -0.00023 0.00000 0.03714 0.03773 1.56260 A40 1.80058 0.00079 0.00000 -0.01633 -0.01616 1.78442 A41 2.21443 0.00009 0.00000 -0.01865 -0.02013 2.19430 A42 1.86495 -0.00032 0.00000 -0.00097 -0.00118 1.86377 A43 2.09461 0.00038 0.00000 -0.01145 -0.01199 2.08262 A44 1.90301 0.00034 0.00000 -0.00052 -0.00060 1.90241 A45 2.02862 -0.00109 0.00000 0.00026 0.00030 2.02892 A46 2.35154 0.00075 0.00000 0.00027 0.00031 2.35185 A47 1.89873 -0.00008 0.00000 0.00167 0.00163 1.90036 A48 2.03543 -0.00107 0.00000 -0.00867 -0.00870 2.02673 A49 2.34902 0.00115 0.00000 0.00707 0.00704 2.35606 D1 -3.02305 0.00025 0.00000 0.05972 0.06001 -2.96305 D2 0.48341 -0.00047 0.00000 0.11073 0.11058 0.59398 D3 -1.23484 -0.00025 0.00000 0.08817 0.08876 -1.14608 D4 -0.84493 -0.00063 0.00000 0.04625 0.04613 -0.79879 D5 2.66153 -0.00135 0.00000 0.09727 0.09671 2.75824 D6 0.94328 -0.00113 0.00000 0.07471 0.07488 1.01817 D7 1.14445 0.00081 0.00000 0.06581 0.06613 1.21058 D8 -1.63227 0.00008 0.00000 0.11682 0.11670 -1.51557 D9 2.93267 0.00031 0.00000 0.09426 0.09488 3.02754 D10 0.11637 -0.00013 0.00000 -0.15437 -0.15455 -0.03818 D11 2.30569 -0.00002 0.00000 -0.18234 -0.18285 2.12284 D12 -1.93172 -0.00016 0.00000 -0.20033 -0.20037 -2.13210 D13 -2.04277 -0.00109 0.00000 -0.15991 -0.15956 -2.20233 D14 0.14655 -0.00097 0.00000 -0.18788 -0.18786 -0.04131 D15 2.19232 -0.00112 0.00000 -0.20587 -0.20538 1.98694 D16 2.22762 -0.00077 0.00000 -0.17326 -0.17345 2.05417 D17 -1.86625 -0.00066 0.00000 -0.20123 -0.20175 -2.06800 D18 0.17952 -0.00081 0.00000 -0.21922 -0.21927 -0.03975 D19 -0.54638 0.00007 0.00000 -0.04234 -0.04150 -0.58789 D20 2.72976 0.00104 0.00000 -0.00864 -0.00795 2.72181 D21 2.97684 -0.00080 0.00000 0.01088 0.01123 2.98808 D22 -0.03020 0.00017 0.00000 0.04458 0.04479 0.01459 D23 1.20686 -0.00001 0.00000 -0.00190 -0.00194 1.20492 D24 -1.80018 0.00096 0.00000 0.03180 0.03162 -1.76856 D25 1.18427 -0.00166 0.00000 -0.01526 -0.01633 1.16794 D26 -2.87028 -0.00175 0.00000 -0.01699 -0.01684 -2.88712 D27 -0.77187 -0.00135 0.00000 -0.02108 -0.02155 -0.79342 D28 -3.06430 0.00015 0.00000 0.00226 0.00172 -3.06258 D29 -0.83566 0.00005 0.00000 0.00053 0.00122 -0.83445 D30 1.26275 0.00046 0.00000 -0.00357 -0.00350 1.25925 D31 -0.95830 0.00112 0.00000 0.00922 0.00879 -0.94950 D32 1.27034 0.00102 0.00000 0.00749 0.00829 1.27862 D33 -2.91443 0.00143 0.00000 0.00339 0.00357 -2.91086 D34 2.85833 0.00083 0.00000 0.12173 0.12130 2.97963 D35 0.66903 0.00083 0.00000 0.15056 0.15068 0.81972 D36 -1.35243 0.00096 0.00000 0.16146 0.16122 -1.19121 D37 -0.68349 0.00099 0.00000 0.14302 0.14295 -0.54054 D38 -2.87278 0.00100 0.00000 0.17186 0.17233 -2.70045 D39 1.38894 0.00112 0.00000 0.18275 0.18287 1.57181 D40 1.06721 0.00014 0.00000 0.09066 0.08986 1.15707 D41 -1.12208 0.00014 0.00000 0.11950 0.11924 -1.00284 D42 3.13964 0.00027 0.00000 0.13039 0.12978 -3.01376 D43 -2.65207 0.00007 0.00000 -0.08865 -0.08927 -2.74134 D44 0.66788 -0.00045 0.00000 -0.07301 -0.07397 0.59391 D45 0.06553 -0.00030 0.00000 -0.06324 -0.06362 0.00191 D46 -2.89771 -0.00082 0.00000 -0.04760 -0.04833 -2.94603 D47 1.78027 -0.00126 0.00000 -0.02517 -0.02489 1.75538 D48 -1.18297 -0.00178 0.00000 -0.00953 -0.00959 -1.19256 D49 -0.95978 -0.00146 0.00000 -0.01671 -0.01619 -0.97596 D50 3.09258 -0.00160 0.00000 -0.01633 -0.01666 3.07592 D51 0.97958 -0.00241 0.00000 -0.02040 -0.02032 0.95926 D52 -3.02181 -0.00042 0.00000 -0.01227 -0.01174 -3.03354 D53 1.03055 -0.00056 0.00000 -0.01190 -0.01221 1.01834 D54 -1.08245 -0.00138 0.00000 -0.01597 -0.01587 -1.09832 D55 1.12994 -0.00100 0.00000 0.00330 0.00386 1.13380 D56 -1.10089 -0.00114 0.00000 0.00368 0.00338 -1.09751 D57 3.06930 -0.00196 0.00000 -0.00039 -0.00028 3.06902 D58 -0.05233 0.00188 0.00000 0.03261 0.03255 -0.01978 D59 2.95243 0.00134 0.00000 0.00075 0.00139 2.95382 D60 -3.01111 0.00050 0.00000 0.04413 0.04346 -2.96765 D61 -0.00635 -0.00004 0.00000 0.01227 0.01230 0.00595 D62 0.03892 -0.00066 0.00000 -0.03201 -0.03208 0.00684 D63 -3.09724 -0.00042 0.00000 -0.03434 -0.03444 -3.13168 D64 -0.03918 0.00064 0.00000 0.02113 0.02118 -0.01800 D65 3.10721 0.00047 0.00000 0.00839 0.00861 3.11582 D66 -0.09973 -0.00054 0.00000 -0.00672 -0.00660 -0.10634 D67 -1.82430 0.00033 0.00000 -0.07735 -0.07659 -1.90089 D68 1.81089 -0.00010 0.00000 -0.01001 -0.00987 1.80102 D69 1.74222 -0.00103 0.00000 -0.05841 -0.05890 1.68331 D70 0.01765 -0.00017 0.00000 -0.12905 -0.12889 -0.11124 D71 -2.63034 -0.00059 0.00000 -0.06171 -0.06218 -2.69252 D72 -1.91124 -0.00050 0.00000 -0.01395 -0.01401 -1.92525 D73 2.64738 0.00037 0.00000 -0.08459 -0.08400 2.56338 D74 -0.00061 -0.00005 0.00000 -0.01725 -0.01728 -0.01789 D75 -1.93160 0.00027 0.00000 0.02699 0.02735 -1.90425 D76 1.20397 0.00048 0.00000 0.04291 0.04323 1.24721 D77 0.02461 -0.00038 0.00000 -0.00190 -0.00185 0.02277 D78 -3.12300 -0.00017 0.00000 0.01402 0.01404 -3.10896 D79 2.68087 0.00001 0.00000 0.04502 0.04490 2.72577 D80 -0.46675 0.00022 0.00000 0.06094 0.06079 -0.40596 D81 1.91951 -0.00016 0.00000 0.06430 0.06391 1.98341 D82 -1.22894 -0.00047 0.00000 0.06725 0.06689 -1.16205 D83 -0.02357 0.00046 0.00000 0.03094 0.03097 0.00740 D84 3.11117 0.00015 0.00000 0.03388 0.03395 -3.13806 D85 -2.71213 0.00015 0.00000 0.09545 0.09563 -2.61650 D86 0.42260 -0.00016 0.00000 0.09840 0.09862 0.52122 Item Value Threshold Converged? Maximum Force 0.012212 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.282521 0.001800 NO RMS Displacement 0.057012 0.001200 NO Predicted change in Energy=-2.486288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298734 1.188858 1.225651 2 6 0 0.139864 0.855898 1.061891 3 6 0 -0.359942 3.521353 1.020222 4 6 0 -1.583219 2.681968 1.173406 5 1 0 -1.911651 0.650111 0.452135 6 1 0 -1.629002 0.782736 2.223015 7 1 0 -2.308739 2.904334 0.343544 8 1 0 -2.090287 2.997229 2.128176 9 1 0 -0.540462 4.589939 0.819450 10 1 0 0.364356 -0.214569 0.917998 11 6 0 0.849842 3.095359 1.556183 12 1 0 1.643143 3.821176 1.788781 13 6 0 1.119888 1.712194 1.568767 14 1 0 2.122906 1.337190 1.815855 15 8 0 -1.617086 2.010223 -2.070622 16 6 0 0.268303 2.920269 -0.988272 17 6 0 0.412025 1.517841 -0.966699 18 1 0 1.080174 3.649277 -0.950878 19 1 0 1.358851 0.972330 -1.008167 20 6 0 -0.786953 0.951769 -1.647316 21 8 0 -1.177119 -0.176089 -1.903822 22 6 0 -0.998649 3.224270 -1.699588 23 8 0 -1.583472 4.245942 -2.022306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485680 0.000000 3 C 2.522710 2.712229 0.000000 4 C 1.520868 2.513162 1.491455 0.000000 5 H 1.124386 2.150085 3.312787 2.180951 0.000000 6 H 1.126386 2.117179 3.249191 2.170451 1.798192 7 H 2.177402 3.272272 2.153234 1.124498 2.291504 8 H 2.170556 3.270449 2.120463 1.126097 2.889635 9 H 3.508181 3.803246 1.102168 2.202948 4.187759 10 H 2.197754 1.103178 3.806858 3.499744 2.478892 11 C 2.891432 2.400745 1.390073 2.497438 3.850196 12 H 3.987588 3.403100 2.166316 3.476477 4.947610 13 C 2.498268 1.396643 2.400803 2.898889 3.400753 14 H 3.475336 2.175444 3.401196 3.994563 4.313868 15 O 3.411950 3.772529 3.662955 3.313020 2.881141 16 C 3.217895 2.912266 2.188617 2.856181 3.461299 17 C 2.800236 2.151143 2.925379 3.149005 2.857536 18 H 4.055878 3.569088 2.444490 3.541458 4.462562 19 H 3.478446 2.405124 3.683222 4.042016 3.596177 20 C 2.927810 2.864958 3.728386 3.403543 2.400758 21 O 3.416354 3.405128 4.784233 4.219330 2.602437 22 C 3.576308 3.811976 2.809550 2.981595 3.477036 23 O 4.469460 4.896382 3.358427 3.557891 4.377279 6 7 8 9 10 6 H 0.000000 7 H 2.914726 0.000000 8 H 2.264013 1.800351 0.000000 9 H 4.201155 2.488886 2.579040 0.000000 10 H 2.582859 4.147648 4.219650 4.889959 0.000000 11 C 3.455077 3.388749 2.996859 2.170136 3.405672 12 H 4.486380 4.306586 3.838304 2.509727 4.322129 13 C 2.974614 3.831168 3.502781 3.405827 2.169503 14 H 3.814447 4.925760 4.539192 4.320501 2.511295 15 O 4.465667 2.665711 4.339125 4.020768 4.219912 16 C 4.298974 2.900884 3.909107 2.590321 3.670191 17 C 3.857517 3.322898 4.245986 3.679041 2.560390 18 H 5.062636 3.703403 4.467389 2.577861 4.351367 19 H 4.404968 4.360157 5.082658 4.476010 2.471408 20 C 3.964477 3.176770 4.487419 4.402497 3.044124 21 O 4.260789 3.977465 5.211606 5.525991 3.215632 22 C 4.663179 2.448077 3.986853 2.901817 4.531573 23 O 5.478925 2.814813 4.363789 3.046602 5.686439 11 12 13 14 15 11 C 0.000000 12 H 1.100108 0.000000 13 C 1.409336 2.184035 0.000000 14 H 2.186157 2.530038 1.098965 0.000000 15 O 4.518514 5.366902 4.563442 5.435551 0.000000 16 C 2.615932 3.227049 2.953489 3.716023 2.356767 17 C 3.007521 3.796534 2.639589 3.271446 2.361858 18 H 2.577835 2.802180 3.178440 3.753379 3.348960 19 H 3.367823 4.002457 2.691671 2.948220 3.325993 20 C 4.187659 5.093685 3.815427 4.539756 1.410189 21 O 5.175189 6.129219 4.571732 5.197709 2.236370 22 C 3.746143 4.416343 4.178124 5.065917 1.412105 23 O 4.477772 5.011572 5.159830 6.076970 2.236494 16 17 18 19 20 16 C 0.000000 17 C 1.409938 0.000000 18 H 1.091781 2.233763 0.000000 19 H 2.232523 1.093518 2.692023 0.000000 20 C 2.328711 1.490377 3.353765 2.239064 0.000000 21 O 3.537642 2.504591 4.542786 2.924416 1.220692 22 C 1.484437 2.332172 2.250045 3.332732 2.282939 23 O 2.501141 3.541024 2.932401 4.516888 3.409786 21 22 23 21 O 0.000000 22 C 3.411159 0.000000 23 O 4.442243 1.220647 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 1.038678 -0.881267 1.362208 2 6 0 1.458768 -1.315484 0.004922 3 6 0 1.291074 1.378572 0.269739 4 6 0 0.916477 0.628131 1.503009 5 1 0 0.069757 -1.376727 1.644973 6 1 0 1.807539 -1.261155 2.092470 7 1 0 -0.128882 0.899737 1.815980 8 1 0 1.594585 0.980247 2.330220 9 1 0 1.063399 2.456880 0.283554 10 1 0 1.388692 -2.399417 -0.187900 11 6 0 2.256890 0.869039 -0.590422 12 1 0 2.808437 1.537336 -1.268223 13 6 0 2.339938 -0.529741 -0.741240 14 1 0 2.959582 -0.974317 -1.532517 15 8 0 -2.083707 -0.045539 0.269654 16 6 0 -0.310182 0.730826 -1.074302 17 6 0 -0.270256 -0.678214 -1.104933 18 1 0 0.070298 1.400630 -1.847984 19 1 0 0.058149 -1.289428 -1.950126 20 6 0 -1.390727 -1.159292 -0.248000 21 8 0 -1.812726 -2.257189 0.078537 22 6 0 -1.462739 1.122392 -0.224690 23 8 0 -1.965951 2.182284 0.112036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185517 0.8792852 0.6736306 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3384971114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.008677 0.001970 -0.018584 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.497554452111E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.002384258 0.000842146 0.000916682 2 6 0.005276740 -0.000212906 0.002736942 3 6 -0.002746030 -0.001067299 0.001615964 4 6 0.000129447 0.001398546 -0.000937597 5 1 -0.000310875 0.000229052 0.000190300 6 1 0.000104091 0.000169040 0.000191916 7 1 0.000178555 0.000067747 -0.000110567 8 1 0.000248493 -0.000013154 -0.000000283 9 1 0.000455621 0.000140132 -0.000613703 10 1 0.000372977 0.000326201 -0.000987235 11 6 0.005162344 -0.011702115 -0.000862260 12 1 -0.000027480 -0.001157943 0.000766348 13 6 -0.006414625 0.009837134 -0.001024316 14 1 -0.000453250 0.000864811 0.000274785 15 8 0.000407937 0.000068177 0.000444469 16 6 0.000120499 -0.000699227 0.000567988 17 6 0.001838735 0.000594035 -0.003391914 18 1 -0.000046571 0.000354657 -0.000648004 19 1 0.000321082 0.000116297 0.001432476 20 6 -0.000843645 0.001040305 -0.000025659 21 8 0.000068705 0.000910252 -0.000268712 22 6 -0.001454184 -0.001373541 -0.000696160 23 8 -0.000004308 -0.000732346 0.000428540 ------------------------------------------------------------------- Cartesian Forces: Max 0.011702115 RMS 0.002384326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010957822 RMS 0.001107305 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 10 11 20 21 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 --- -0.09066 -0.00133 0.00265 0.00420 0.00791 Eigenvalues --- 0.01052 0.01188 0.01370 0.02010 0.02187 Eigenvalues --- 0.02526 0.02677 0.02967 0.03130 0.03527 Eigenvalues --- 0.03569 0.03730 0.03911 0.03957 0.04047 Eigenvalues --- 0.04297 0.04514 0.04591 0.05023 0.06232 Eigenvalues --- 0.06435 0.06907 0.07199 0.07316 0.07923 Eigenvalues --- 0.08679 0.09587 0.10344 0.10842 0.11698 Eigenvalues --- 0.12819 0.15027 0.16209 0.19458 0.25998 Eigenvalues --- 0.26332 0.29926 0.30453 0.30769 0.31144 Eigenvalues --- 0.31792 0.31956 0.32083 0.32297 0.32900 Eigenvalues --- 0.33321 0.33386 0.33855 0.35759 0.38013 Eigenvalues --- 0.38354 0.42114 0.47288 0.48111 0.50085 Eigenvalues --- 0.54666 1.10496 1.11381 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 0.60014 0.57252 0.14058 -0.13570 0.12979 R6 D67 D19 D43 D85 1 -0.12666 0.12529 0.11554 -0.10685 -0.10072 RFO step: Lambda0=2.987270806D-09 Lambda=-1.63723300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.06500801 RMS(Int)= 0.00208192 Iteration 2 RMS(Cart)= 0.00255957 RMS(Int)= 0.00071464 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00071464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80753 0.00253 0.00000 0.00817 0.00851 2.81604 R2 2.87402 -0.00105 0.00000 0.00433 0.00478 2.87880 R3 2.12478 -0.00007 0.00000 -0.00072 -0.00072 2.12406 R4 2.12856 0.00008 0.00000 0.00019 0.00019 2.12875 R5 2.08470 -0.00011 0.00000 -0.00368 -0.00368 2.08102 R6 2.63927 -0.00277 0.00000 -0.02612 -0.02630 2.61298 R7 4.06507 0.00136 0.00000 0.14002 0.13958 4.20465 R8 2.81844 -0.00184 0.00000 0.00249 0.00250 2.82094 R9 2.08280 0.00017 0.00000 0.00248 0.00248 2.08527 R10 2.62686 0.00238 0.00000 0.01964 0.02026 2.64711 R11 4.13589 0.00036 0.00000 -0.17707 -0.17725 3.95863 R12 2.12499 -0.00002 0.00000 -0.00106 -0.00106 2.12394 R13 2.12801 -0.00012 0.00000 -0.00209 -0.00209 2.12593 R14 2.07890 -0.00062 0.00000 -0.00311 -0.00311 2.07579 R15 2.66326 -0.01096 0.00000 -0.06751 -0.06704 2.59622 R16 2.07674 -0.00065 0.00000 0.00132 0.00132 2.07806 R17 2.66487 -0.00089 0.00000 0.00084 0.00041 2.66528 R18 2.66849 -0.00112 0.00000 -0.01518 -0.01513 2.65337 R19 2.66440 -0.00199 0.00000 0.01381 0.01325 2.67764 R20 2.06317 0.00018 0.00000 0.00543 0.00543 2.06860 R21 2.80518 0.00080 0.00000 0.01733 0.01777 2.82295 R22 2.06645 0.00017 0.00000 -0.00331 -0.00331 2.06314 R23 2.81640 0.00021 0.00000 -0.01243 -0.01273 2.80368 R24 2.30677 -0.00081 0.00000 0.00001 0.00001 2.30678 R25 2.30669 -0.00072 0.00000 -0.00070 -0.00070 2.30599 A1 1.97944 -0.00094 0.00000 -0.00250 -0.00224 1.97720 A2 1.92264 0.00063 0.00000 -0.01144 -0.01130 1.91134 A3 1.87624 0.00022 0.00000 0.00054 0.00023 1.87647 A4 1.92283 0.00008 0.00000 0.01429 0.01404 1.93687 A5 1.90662 0.00017 0.00000 -0.00603 -0.00594 1.90067 A6 1.85100 -0.00011 0.00000 0.00529 0.00533 1.85633 A7 2.01406 0.00028 0.00000 0.01526 0.01415 2.02821 A8 2.09677 -0.00095 0.00000 -0.01404 -0.01479 2.08198 A9 1.72895 0.00070 0.00000 -0.04738 -0.04723 1.68171 A10 2.09379 0.00067 0.00000 0.02300 0.02309 2.11688 A11 1.72121 -0.00059 0.00000 -0.02135 -0.02082 1.70039 A12 1.63565 -0.00013 0.00000 0.00965 0.00859 1.64424 A13 2.01531 -0.00055 0.00000 -0.00411 -0.00421 2.01110 A14 2.09641 -0.00024 0.00000 -0.01133 -0.01228 2.08413 A15 1.74683 0.00124 0.00000 0.02196 0.02140 1.76823 A16 2.10586 0.00081 0.00000 -0.00511 -0.00569 2.10017 A17 1.71744 -0.00062 0.00000 -0.00428 -0.00394 1.71350 A18 1.59064 -0.00060 0.00000 0.03516 0.03561 1.62626 A19 1.98519 -0.00069 0.00000 -0.00795 -0.00803 1.97716 A20 1.91790 0.00052 0.00000 -0.00420 -0.00411 1.91379 A21 1.90705 -0.00003 0.00000 0.00510 0.00506 1.91211 A22 1.91994 0.00015 0.00000 0.00291 0.00269 1.92263 A23 1.87428 0.00008 0.00000 0.00377 0.00400 1.87828 A24 1.85440 0.00000 0.00000 0.00123 0.00121 1.85562 A25 2.10240 0.00097 0.00000 -0.00748 -0.00778 2.09462 A26 2.06118 0.00038 0.00000 0.00272 0.00334 2.06453 A27 2.10303 -0.00126 0.00000 0.00296 0.00256 2.10559 A28 2.05333 0.00227 0.00000 0.02021 0.02009 2.07342 A29 2.10926 -0.00037 0.00000 -0.01190 -0.01186 2.09741 A30 2.10806 -0.00190 0.00000 -0.00857 -0.00851 2.09955 A31 1.88454 -0.00030 0.00000 0.00034 -0.00152 1.88302 A32 1.86335 -0.00012 0.00000 0.00935 0.00774 1.87108 A33 1.56944 0.00004 0.00000 0.08111 0.08210 1.65154 A34 1.70975 0.00016 0.00000 -0.00438 -0.00301 1.70674 A35 2.19919 -0.00048 0.00000 -0.03747 -0.03885 2.16033 A36 1.87343 0.00006 0.00000 -0.00923 -0.01024 1.86318 A37 2.11103 0.00040 0.00000 0.00331 0.00089 2.11193 A38 1.88348 -0.00077 0.00000 -0.02030 -0.02200 1.86147 A39 1.56260 0.00002 0.00000 -0.09319 -0.09207 1.47052 A40 1.78442 0.00047 0.00000 0.05539 0.05592 1.84034 A41 2.19430 -0.00018 0.00000 0.01890 0.01563 2.20993 A42 1.86377 -0.00021 0.00000 -0.00082 -0.00092 1.86285 A43 2.08262 0.00060 0.00000 0.02186 0.02245 2.10507 A44 1.90241 0.00040 0.00000 0.00690 0.00527 1.90769 A45 2.02892 -0.00067 0.00000 -0.01456 -0.01395 2.01497 A46 2.35185 0.00027 0.00000 0.00776 0.00838 2.36023 A47 1.90036 0.00004 0.00000 0.00376 0.00296 1.90332 A48 2.02673 -0.00028 0.00000 0.00314 0.00295 2.02968 A49 2.35606 0.00024 0.00000 -0.00649 -0.00666 2.34940 D1 -2.96305 0.00010 0.00000 0.09721 0.09738 -2.86567 D2 0.59398 -0.00008 0.00000 0.03063 0.03071 0.62469 D3 -1.14608 -0.00012 0.00000 0.05205 0.05232 -1.09377 D4 -0.79879 0.00001 0.00000 0.10535 0.10549 -0.69331 D5 2.75824 -0.00018 0.00000 0.03878 0.03882 2.79705 D6 1.01817 -0.00022 0.00000 0.06019 0.06042 1.07859 D7 1.21058 0.00032 0.00000 0.10598 0.10607 1.31665 D8 -1.51557 0.00013 0.00000 0.03940 0.03939 -1.47618 D9 3.02754 0.00010 0.00000 0.06082 0.06100 3.08855 D10 -0.03818 -0.00006 0.00000 -0.03655 -0.03617 -0.07435 D11 2.12284 0.00003 0.00000 -0.04177 -0.04158 2.08127 D12 -2.13210 0.00031 0.00000 -0.03974 -0.03955 -2.17165 D13 -2.20233 -0.00026 0.00000 -0.03068 -0.03045 -2.23278 D14 -0.04131 -0.00017 0.00000 -0.03590 -0.03586 -0.07717 D15 1.98694 0.00011 0.00000 -0.03387 -0.03384 1.95310 D16 2.05417 -0.00028 0.00000 -0.04171 -0.04144 2.01272 D17 -2.06800 -0.00018 0.00000 -0.04693 -0.04685 -2.11485 D18 -0.03975 0.00010 0.00000 -0.04490 -0.04482 -0.08458 D19 -0.58789 -0.00044 0.00000 -0.00175 -0.00178 -0.58967 D20 2.72181 -0.00029 0.00000 0.00071 0.00085 2.72267 D21 2.98808 -0.00052 0.00000 -0.06898 -0.06919 2.91889 D22 0.01459 -0.00037 0.00000 -0.06651 -0.06655 -0.05196 D23 1.20492 0.00012 0.00000 -0.05421 -0.05446 1.15046 D24 -1.76856 0.00027 0.00000 -0.05175 -0.05182 -1.82038 D25 1.16794 -0.00002 0.00000 0.06722 0.06561 1.23355 D26 -2.88712 -0.00039 0.00000 0.04526 0.04638 -2.84074 D27 -0.79342 0.00028 0.00000 0.05128 0.05073 -0.74269 D28 -3.06258 0.00029 0.00000 0.06556 0.06470 -2.99787 D29 -0.83445 -0.00008 0.00000 0.04360 0.04547 -0.78898 D30 1.25925 0.00060 0.00000 0.04963 0.04982 1.30907 D31 -0.94950 0.00085 0.00000 0.08765 0.08663 -0.86287 D32 1.27862 0.00048 0.00000 0.06570 0.06740 1.34602 D33 -2.91086 0.00116 0.00000 0.07172 0.07175 -2.83912 D34 2.97963 0.00029 0.00000 0.07649 0.07643 3.05606 D35 0.81972 -0.00002 0.00000 0.08558 0.08559 0.90531 D36 -1.19121 -0.00013 0.00000 0.08055 0.08053 -1.11067 D37 -0.54054 0.00052 0.00000 0.01878 0.01898 -0.52156 D38 -2.70045 0.00021 0.00000 0.02788 0.02815 -2.67231 D39 1.57181 0.00010 0.00000 0.02284 0.02308 1.59489 D40 1.15707 0.00050 0.00000 0.07086 0.07078 1.22785 D41 -1.00284 0.00019 0.00000 0.07996 0.07994 -0.92290 D42 -3.01376 0.00007 0.00000 0.07493 0.07488 -2.93888 D43 -2.74134 0.00069 0.00000 0.01151 0.01122 -2.73012 D44 0.59391 0.00033 0.00000 0.02157 0.02139 0.61530 D45 0.00191 0.00062 0.00000 -0.04910 -0.04899 -0.04708 D46 -2.94603 0.00026 0.00000 -0.03904 -0.03881 -2.98484 D47 1.75538 -0.00036 0.00000 -0.03345 -0.03284 1.72254 D48 -1.19256 -0.00072 0.00000 -0.02339 -0.02267 -1.21523 D49 -0.97596 -0.00124 0.00000 0.04754 0.04836 -0.92760 D50 3.07592 -0.00071 0.00000 0.05462 0.05410 3.13001 D51 0.95926 -0.00114 0.00000 0.03842 0.03821 0.99746 D52 -3.03354 -0.00081 0.00000 0.04731 0.04827 -2.98527 D53 1.01834 -0.00029 0.00000 0.05438 0.05400 1.07234 D54 -1.09832 -0.00072 0.00000 0.03819 0.03812 -1.06020 D55 1.13380 -0.00146 0.00000 0.04649 0.04771 1.18151 D56 -1.09751 -0.00093 0.00000 0.05357 0.05345 -1.04406 D57 3.06902 -0.00136 0.00000 0.03737 0.03756 3.10658 D58 -0.01978 0.00046 0.00000 -0.02501 -0.02490 -0.04468 D59 2.95382 0.00046 0.00000 -0.02781 -0.02787 2.92595 D60 -2.96765 -0.00016 0.00000 -0.01374 -0.01347 -2.98112 D61 0.00595 -0.00016 0.00000 -0.01654 -0.01644 -0.01049 D62 0.00684 -0.00001 0.00000 -0.10056 -0.10092 -0.09407 D63 -3.13168 -0.00013 0.00000 -0.12599 -0.12626 3.02524 D64 -0.01800 0.00004 0.00000 0.08735 0.08736 0.06936 D65 3.11582 0.00012 0.00000 0.13129 0.13159 -3.03577 D66 -0.10634 0.00008 0.00000 -0.07946 -0.07848 -0.18481 D67 -1.90089 0.00077 0.00000 0.05136 0.05301 -1.84788 D68 1.80102 0.00019 0.00000 -0.02566 -0.02505 1.77597 D69 1.68331 -0.00019 0.00000 0.01777 0.01650 1.69981 D70 -0.11124 0.00050 0.00000 0.14860 0.14798 0.03674 D71 -2.69252 -0.00008 0.00000 0.07157 0.06993 -2.62259 D72 -1.92525 -0.00007 0.00000 -0.07469 -0.07414 -1.99938 D73 2.56338 0.00061 0.00000 0.05614 0.05735 2.62073 D74 -0.01789 0.00004 0.00000 -0.02088 -0.02071 -0.03860 D75 -1.90425 0.00002 0.00000 -0.04599 -0.04484 -1.94909 D76 1.24721 -0.00008 0.00000 -0.10185 -0.10063 1.14658 D77 0.02277 -0.00004 0.00000 -0.04003 -0.04033 -0.01756 D78 -3.10896 -0.00014 0.00000 -0.09589 -0.09612 3.07810 D79 2.72577 -0.00021 0.00000 -0.13975 -0.14058 2.58518 D80 -0.40596 -0.00031 0.00000 -0.19562 -0.19637 -0.60233 D81 1.98341 -0.00074 0.00000 0.07613 0.07474 2.05815 D82 -1.16205 -0.00060 0.00000 0.10820 0.10718 -1.05487 D83 0.00740 -0.00001 0.00000 0.07556 0.07547 0.08287 D84 -3.13806 0.00013 0.00000 0.10763 0.10791 -3.03015 D85 -2.61650 -0.00027 0.00000 0.00490 0.00506 -2.61144 D86 0.52122 -0.00012 0.00000 0.03697 0.03750 0.55872 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.260068 0.001800 NO RMS Displacement 0.064923 0.001200 NO Predicted change in Energy=-1.163091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267610 1.153161 1.267552 2 6 0 0.181826 0.838480 1.123473 3 6 0 -0.360522 3.482639 0.955127 4 6 0 -1.579768 2.636516 1.116050 5 1 0 -1.859479 0.540511 0.534247 6 1 0 -1.587350 0.815934 2.293717 7 1 0 -2.275004 2.789569 0.246302 8 1 0 -2.129090 3.000757 2.027743 9 1 0 -0.552323 4.551341 0.758269 10 1 0 0.435258 -0.219719 0.954075 11 6 0 0.841370 3.077459 1.549687 12 1 0 1.617066 3.819723 1.781976 13 6 0 1.119441 1.733192 1.605458 14 1 0 2.127531 1.385945 1.874587 15 8 0 -1.591392 2.103726 -2.157328 16 6 0 0.269588 2.934237 -0.965936 17 6 0 0.373635 1.521250 -0.985481 18 1 0 1.132192 3.608143 -0.971652 19 1 0 1.295176 0.935911 -0.975864 20 6 0 -0.836829 1.013310 -1.676831 21 8 0 -1.314741 -0.089619 -1.889550 22 6 0 -0.984827 3.283781 -1.697931 23 8 0 -1.580108 4.323360 -1.930285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490183 0.000000 3 C 2.519303 2.704451 0.000000 4 C 1.523398 2.517182 1.492776 0.000000 5 H 1.124004 2.145437 3.328682 2.193164 0.000000 6 H 1.126486 2.121311 3.226181 2.168289 1.801568 7 H 2.176150 3.257636 2.155926 1.123939 2.305176 8 H 2.175696 3.291425 2.123805 1.124993 2.890680 9 H 3.509791 3.802326 1.103478 2.202318 4.224405 10 H 2.209712 1.101231 3.786915 3.499235 2.453574 11 C 2.868854 2.372695 1.400792 2.498876 3.842110 12 H 3.961886 3.373625 2.169830 3.473210 4.939274 13 C 2.479642 1.382729 2.381971 2.888121 3.382889 14 H 3.456828 2.156306 3.381116 3.985396 4.290399 15 O 3.569063 3.938122 3.619919 3.316474 3.124113 16 C 3.244022 2.960664 2.094819 2.800611 3.537428 17 C 2.811642 2.225006 2.855169 3.078316 2.873712 18 H 4.098783 3.600525 2.440579 3.557708 4.541827 19 H 3.412915 2.378289 3.599429 3.941252 3.519748 20 C 2.979014 2.984951 3.640283 3.314656 2.481576 21 O 3.393230 3.489898 4.665163 4.066409 2.562927 22 C 3.662458 3.911636 2.732767 2.948117 3.643235 23 O 4.513754 4.957241 3.243425 3.482183 4.523484 6 7 8 9 10 6 H 0.000000 7 H 2.925750 0.000000 8 H 2.266644 1.799839 0.000000 9 H 4.169190 2.516660 2.549915 0.000000 10 H 2.637833 4.111239 4.254422 4.876133 0.000000 11 C 3.400993 3.390203 3.009660 2.177396 3.375065 12 H 4.421867 4.309028 3.842498 2.507886 4.289427 13 C 2.939690 3.805981 3.512548 3.384448 2.169393 14 H 3.781656 4.899366 4.555206 4.295057 2.507845 15 O 4.633598 2.591359 4.313769 3.946034 4.380244 16 C 4.308221 2.822304 3.836690 2.502687 3.696124 17 C 3.885366 3.184527 4.187133 3.616560 2.607039 18 H 5.084779 3.709779 4.472275 2.592265 4.341275 19 H 4.360449 4.204275 5.001084 4.414952 2.408237 20 C 4.045676 2.986953 4.398153 4.304453 3.171788 21 O 4.288830 3.711293 5.055568 5.397290 3.341501 22 C 4.731443 2.385130 3.907695 2.797621 4.617823 23 O 5.490381 2.751895 4.209114 2.887324 5.746373 11 12 13 14 15 11 C 0.000000 12 H 1.098462 0.000000 13 C 1.373859 2.152302 0.000000 14 H 2.149649 2.488459 1.099663 0.000000 15 O 4.539653 5.362552 4.652362 5.531902 0.000000 16 C 2.583758 3.186033 2.962571 3.730648 2.360595 17 C 3.011251 3.806299 2.704461 3.357744 2.360897 18 H 2.592943 2.803986 3.187021 3.745657 3.329716 19 H 3.342241 4.003207 2.707354 3.003401 3.330454 20 C 4.181804 5.085362 3.888270 4.640998 1.410407 21 O 5.148548 6.112164 4.632813 5.309920 2.226882 22 C 3.731566 4.377994 4.212439 5.104061 1.404101 23 O 4.418827 4.925085 5.147622 6.070589 2.231244 16 17 18 19 20 16 C 0.000000 17 C 1.416947 0.000000 18 H 1.094654 2.220522 0.000000 19 H 2.246161 1.091766 2.677201 0.000000 20 C 2.327980 1.483642 3.332788 2.245616 0.000000 21 O 3.536505 2.502570 4.528075 2.949271 1.220697 22 C 1.493838 2.336561 2.261517 3.351461 2.275387 23 O 2.506193 3.544233 2.964301 4.544556 3.401931 21 22 23 21 O 0.000000 22 C 3.394907 0.000000 23 O 4.421138 1.220275 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 1.135610 -0.920249 1.321915 2 6 0 1.618143 -1.252811 -0.048199 3 6 0 1.142092 1.385601 0.307074 4 6 0 0.813401 0.557414 1.504759 5 1 0 0.245968 -1.560000 1.572192 6 1 0 1.948068 -1.208983 2.046840 7 1 0 -0.271514 0.677372 1.772730 8 1 0 1.400524 0.966223 2.372960 9 1 0 0.843973 2.446039 0.372344 10 1 0 1.608551 -2.319515 -0.321621 11 6 0 2.196580 0.997432 -0.529345 12 1 0 2.702354 1.742931 -1.157869 13 6 0 2.412474 -0.345256 -0.724455 14 1 0 3.088540 -0.688416 -1.520968 15 8 0 -2.147093 -0.120024 0.172259 16 6 0 -0.322151 0.747361 -1.048251 17 6 0 -0.244434 -0.665902 -1.114499 18 1 0 0.005900 1.413300 -1.852723 19 1 0 0.168616 -1.257724 -1.933699 20 6 0 -1.356677 -1.194149 -0.286813 21 8 0 -1.707667 -2.301503 0.088253 22 6 0 -1.521312 1.074278 -0.219583 23 8 0 -2.018157 2.107334 0.198763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369408 0.8749167 0.6710465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7391530645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 -0.017012 0.003676 -0.024313 Ang= -3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.477610742834E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 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 -0.000147059 -0.001201840 0.001303067 2 6 -0.014772075 -0.007568392 -0.010744047 3 6 -0.002315471 0.001635885 -0.003179181 4 6 0.000409902 -0.001622840 -0.000195155 5 1 -0.000940180 0.001465933 -0.000166588 6 1 0.000078463 -0.000324889 -0.000163173 7 1 -0.000500345 0.000401314 0.000350333 8 1 0.000146533 -0.000545591 0.000351762 9 1 0.000445448 0.000167161 -0.000090933 10 1 0.000135493 -0.000216527 0.000713601 11 6 -0.002475019 0.022271286 -0.001677087 12 1 0.000690413 0.001552653 0.001722718 13 6 0.016650059 -0.014108333 0.004854984 14 1 0.001435099 -0.000577852 0.001260768 15 8 -0.002522258 -0.000016885 0.001435219 16 6 -0.000341178 -0.002162086 0.000756861 17 6 0.001086506 -0.000027685 0.005822181 18 1 -0.001838124 0.001595169 0.000044577 19 1 0.000298804 0.000922124 -0.001825936 20 6 0.000147808 -0.002870277 0.001174273 21 8 0.001102831 -0.001418223 -0.001407127 22 6 0.002267475 0.001410360 0.001431057 23 8 0.000956876 0.001239532 -0.001772175 ------------------------------------------------------------------- Cartesian Forces: Max 0.022271286 RMS 0.004698707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019830125 RMS 0.002279807 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 --- -0.09095 -0.00012 0.00363 0.00585 0.00790 Eigenvalues --- 0.01049 0.01184 0.01372 0.02019 0.02219 Eigenvalues --- 0.02549 0.02697 0.02978 0.03146 0.03527 Eigenvalues --- 0.03584 0.03738 0.03920 0.03981 0.04071 Eigenvalues --- 0.04297 0.04556 0.04601 0.05038 0.06258 Eigenvalues --- 0.06461 0.06928 0.07207 0.07327 0.07929 Eigenvalues --- 0.08739 0.09625 0.10361 0.10865 0.11728 Eigenvalues --- 0.12895 0.15044 0.16278 0.19738 0.25973 Eigenvalues --- 0.26431 0.29921 0.30457 0.30856 0.31144 Eigenvalues --- 0.31798 0.31963 0.32085 0.32298 0.32958 Eigenvalues --- 0.33325 0.33414 0.33879 0.35773 0.38009 Eigenvalues --- 0.38471 0.42294 0.47296 0.48147 0.50942 Eigenvalues --- 0.54909 1.10494 1.11387 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61376 0.56056 0.14281 -0.13520 -0.12744 D73 D67 D19 D43 A15 1 0.12646 0.12612 0.11550 -0.10704 -0.10437 RFO step: Lambda0=1.163213857D-04 Lambda=-3.84866787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12810031 RMS(Int)= 0.00616351 Iteration 2 RMS(Cart)= 0.00796157 RMS(Int)= 0.00167141 Iteration 3 RMS(Cart)= 0.00002358 RMS(Int)= 0.00167128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81604 0.00077 0.00000 0.00490 0.00551 2.82155 R2 2.87880 0.00189 0.00000 -0.00401 -0.00289 2.87592 R3 2.12406 -0.00020 0.00000 0.00096 0.00096 2.12502 R4 2.12875 -0.00007 0.00000 -0.00179 -0.00179 2.12696 R5 2.08102 0.00013 0.00000 0.00202 0.00202 2.08305 R6 2.61298 0.01365 0.00000 0.01620 0.01587 2.62885 R7 4.20465 -0.00332 0.00000 -0.10347 -0.10380 4.10085 R8 2.82094 0.00286 0.00000 -0.00761 -0.00731 2.81362 R9 2.08527 0.00010 0.00000 -0.00209 -0.00209 2.08318 R10 2.64711 0.00182 0.00000 -0.02228 -0.02162 2.62550 R11 3.95863 -0.00095 0.00000 0.15226 0.15171 4.11035 R12 2.12394 0.00009 0.00000 0.00003 0.00003 2.12397 R13 2.12593 0.00004 0.00000 0.00214 0.00214 2.12807 R14 2.07579 0.00190 0.00000 0.00219 0.00219 2.07798 R15 2.59622 0.01983 0.00000 0.02036 0.02070 2.61692 R16 2.07806 0.00181 0.00000 0.00078 0.00078 2.07884 R17 2.66528 0.00131 0.00000 -0.00152 -0.00171 2.66357 R18 2.65337 0.00162 0.00000 0.00798 0.00832 2.66169 R19 2.67764 0.00317 0.00000 -0.01061 -0.01218 2.66546 R20 2.06860 -0.00047 0.00000 -0.00354 -0.00354 2.06506 R21 2.82295 -0.00123 0.00000 -0.01176 -0.01135 2.81159 R22 2.06314 -0.00026 0.00000 0.00222 0.00222 2.06536 R23 2.80368 0.00047 0.00000 0.00849 0.00803 2.81171 R24 2.30678 0.00109 0.00000 -0.00043 -0.00043 2.30635 R25 2.30599 0.00093 0.00000 0.00067 0.00067 2.30666 A1 1.97720 0.00035 0.00000 0.00832 0.00603 1.98323 A2 1.91134 0.00080 0.00000 0.00866 0.00959 1.92093 A3 1.87647 -0.00011 0.00000 0.00167 0.00207 1.87854 A4 1.93687 -0.00164 0.00000 -0.02205 -0.02223 1.91464 A5 1.90067 0.00055 0.00000 0.00935 0.01084 1.91151 A6 1.85633 0.00010 0.00000 -0.00608 -0.00641 1.84992 A7 2.02821 0.00098 0.00000 -0.01962 -0.02018 2.00804 A8 2.08198 0.00070 0.00000 0.00726 0.00652 2.08850 A9 1.68171 -0.00048 0.00000 0.05085 0.04880 1.73052 A10 2.11688 -0.00171 0.00000 -0.00551 -0.00533 2.11155 A11 1.70039 0.00078 0.00000 0.02506 0.02750 1.72788 A12 1.64424 -0.00023 0.00000 -0.02351 -0.02438 1.61987 A13 2.01110 0.00071 0.00000 0.01694 0.01735 2.02845 A14 2.08413 0.00130 0.00000 0.00543 0.00482 2.08895 A15 1.76823 -0.00245 0.00000 -0.01602 -0.01822 1.75000 A16 2.10017 -0.00203 0.00000 -0.00161 -0.00237 2.09780 A17 1.71350 0.00139 0.00000 -0.01419 -0.01186 1.70164 A18 1.62626 0.00096 0.00000 -0.01741 -0.01817 1.60809 A19 1.97716 0.00340 0.00000 0.00186 -0.00095 1.97621 A20 1.91379 -0.00195 0.00000 0.00527 0.00549 1.91928 A21 1.91211 -0.00024 0.00000 -0.00533 -0.00391 1.90820 A22 1.92263 -0.00060 0.00000 0.00250 0.00325 1.92588 A23 1.87828 -0.00122 0.00000 -0.00727 -0.00634 1.87194 A24 1.85562 0.00045 0.00000 0.00272 0.00231 1.85793 A25 2.09462 0.00095 0.00000 0.00777 0.00791 2.10253 A26 2.06453 -0.00217 0.00000 0.00121 0.00066 2.06519 A27 2.10559 0.00129 0.00000 -0.00375 -0.00387 2.10172 A28 2.07342 -0.00395 0.00000 -0.00337 -0.00485 2.06857 A29 2.09741 0.00211 0.00000 0.00534 0.00606 2.10346 A30 2.09955 0.00183 0.00000 -0.00307 -0.00248 2.09707 A31 1.88302 0.00013 0.00000 0.00236 0.00086 1.88388 A32 1.87108 0.00114 0.00000 0.01620 0.00874 1.87982 A33 1.65154 -0.00070 0.00000 -0.09202 -0.08932 1.56222 A34 1.70674 -0.00038 0.00000 0.02824 0.03175 1.73848 A35 2.16033 0.00158 0.00000 0.02880 0.02946 2.18979 A36 1.86318 -0.00038 0.00000 0.00653 0.00581 1.86899 A37 2.11193 -0.00130 0.00000 -0.00307 -0.00422 2.10770 A38 1.86147 0.00196 0.00000 0.01471 0.00696 1.86843 A39 1.47052 0.00075 0.00000 0.09825 0.10193 1.57245 A40 1.84034 -0.00231 0.00000 -0.09503 -0.09219 1.74814 A41 2.20993 0.00045 0.00000 -0.01691 -0.01857 2.19136 A42 1.86285 0.00024 0.00000 0.00224 0.00201 1.86486 A43 2.10507 -0.00102 0.00000 -0.00098 0.00075 2.10583 A44 1.90769 -0.00048 0.00000 -0.00137 -0.00319 1.90450 A45 2.01497 0.00115 0.00000 0.00751 0.00830 2.02327 A46 2.36023 -0.00065 0.00000 -0.00560 -0.00481 2.35542 A47 1.90332 0.00057 0.00000 -0.00016 -0.00083 1.90249 A48 2.02968 0.00023 0.00000 -0.00279 -0.00282 2.02686 A49 2.34940 -0.00079 0.00000 0.00444 0.00443 2.35383 D1 -2.86567 0.00032 0.00000 -0.15067 -0.14916 -3.01482 D2 0.62469 0.00075 0.00000 -0.09598 -0.09555 0.52914 D3 -1.09377 0.00116 0.00000 -0.09973 -0.09736 -1.19113 D4 -0.69331 -0.00097 0.00000 -0.16685 -0.16655 -0.85986 D5 2.79705 -0.00054 0.00000 -0.11216 -0.11295 2.68410 D6 1.07859 -0.00013 0.00000 -0.11591 -0.11476 0.96383 D7 1.31665 -0.00050 0.00000 -0.16865 -0.16803 1.14861 D8 -1.47618 -0.00007 0.00000 -0.11396 -0.11442 -1.59060 D9 3.08855 0.00034 0.00000 -0.11772 -0.11624 2.97231 D10 -0.07435 -0.00029 0.00000 0.12372 0.12391 0.04957 D11 2.08127 -0.00010 0.00000 0.13227 0.13163 2.21289 D12 -2.17165 -0.00081 0.00000 0.13551 0.13531 -2.03634 D13 -2.23278 -0.00033 0.00000 0.12310 0.12396 -2.10882 D14 -0.07717 -0.00015 0.00000 0.13164 0.13168 0.05451 D15 1.95310 -0.00085 0.00000 0.13488 0.13536 2.08846 D16 2.01272 0.00017 0.00000 0.13758 0.13809 2.15081 D17 -2.11485 0.00035 0.00000 0.14612 0.14580 -1.96905 D18 -0.08458 -0.00036 0.00000 0.14936 0.14948 0.06490 D19 -0.58967 -0.00013 0.00000 -0.00588 -0.00571 -0.59538 D20 2.72267 -0.00017 0.00000 0.00173 0.00276 2.72542 D21 2.91889 -0.00026 0.00000 0.05436 0.05395 2.97284 D22 -0.05196 -0.00030 0.00000 0.06197 0.06242 0.01046 D23 1.15046 -0.00070 0.00000 0.04062 0.03777 1.18823 D24 -1.82038 -0.00074 0.00000 0.04824 0.04624 -1.77415 D25 1.23355 -0.00218 0.00000 -0.15878 -0.16129 1.07226 D26 -2.84074 -0.00130 0.00000 -0.14582 -0.14491 -2.98565 D27 -0.74269 -0.00226 0.00000 -0.12541 -0.12731 -0.87000 D28 -2.99787 -0.00112 0.00000 -0.16364 -0.16453 3.12079 D29 -0.78898 -0.00024 0.00000 -0.15068 -0.14814 -0.93712 D30 1.30907 -0.00121 0.00000 -0.13027 -0.13055 1.17852 D31 -0.86287 -0.00278 0.00000 -0.16975 -0.17060 -1.03347 D32 1.34602 -0.00190 0.00000 -0.15679 -0.15421 1.19181 D33 -2.83912 -0.00286 0.00000 -0.13638 -0.13662 -2.97573 D34 3.05606 -0.00125 0.00000 -0.12741 -0.12849 2.92757 D35 0.90531 -0.00071 0.00000 -0.13752 -0.13746 0.76786 D36 -1.11067 -0.00025 0.00000 -0.13801 -0.13836 -1.24904 D37 -0.52156 -0.00181 0.00000 -0.07922 -0.07919 -0.60075 D38 -2.67231 -0.00127 0.00000 -0.08932 -0.08816 -2.76046 D39 1.59489 -0.00081 0.00000 -0.08981 -0.08906 1.50583 D40 1.22785 -0.00177 0.00000 -0.10799 -0.11038 1.11747 D41 -0.92290 -0.00122 0.00000 -0.11810 -0.11934 -1.04224 D42 -2.93888 -0.00077 0.00000 -0.11859 -0.12025 -3.05913 D43 -2.73012 -0.00008 0.00000 0.00268 0.00174 -2.72838 D44 0.61530 -0.00062 0.00000 -0.02540 -0.02545 0.58985 D45 -0.04708 0.00007 0.00000 0.05814 0.05807 0.01099 D46 -2.98484 -0.00047 0.00000 0.03007 0.03088 -2.95397 D47 1.72254 0.00193 0.00000 0.03065 0.03288 1.75542 D48 -1.21523 0.00139 0.00000 0.00257 0.00570 -1.20953 D49 -0.92760 0.00154 0.00000 -0.14941 -0.14772 -1.07532 D50 3.13001 -0.00027 0.00000 -0.14497 -0.14442 2.98560 D51 0.99746 0.00128 0.00000 -0.12739 -0.12639 0.87108 D52 -2.98527 0.00103 0.00000 -0.15868 -0.15780 3.14012 D53 1.07234 -0.00079 0.00000 -0.15424 -0.15449 0.91785 D54 -1.06020 0.00077 0.00000 -0.13667 -0.13646 -1.19666 D55 1.18151 0.00269 0.00000 -0.15137 -0.15033 1.03118 D56 -1.04406 0.00088 0.00000 -0.14693 -0.14703 -1.19109 D57 3.10658 0.00243 0.00000 -0.12935 -0.12900 2.97758 D58 -0.04468 0.00020 0.00000 0.06866 0.06861 0.02393 D59 2.92595 0.00026 0.00000 0.06188 0.06104 2.98698 D60 -2.98112 -0.00030 0.00000 0.03900 0.04001 -2.94111 D61 -0.01049 -0.00024 0.00000 0.03222 0.03243 0.02194 D62 -0.09407 0.00091 0.00000 0.09459 0.09308 -0.00099 D63 3.02524 0.00151 0.00000 0.11480 0.11296 3.13820 D64 0.06936 -0.00104 0.00000 -0.06378 -0.06256 0.00680 D65 -3.03577 -0.00118 0.00000 -0.09801 -0.09590 -3.13167 D66 -0.18481 0.00122 0.00000 0.18840 0.18963 0.00482 D67 -1.84788 -0.00144 0.00000 0.05557 0.05868 -1.78920 D68 1.77597 -0.00041 0.00000 0.08804 0.08939 1.86536 D69 1.69981 0.00208 0.00000 0.09560 0.09391 1.79372 D70 0.03674 -0.00058 0.00000 -0.03722 -0.03704 -0.00030 D71 -2.62259 0.00044 0.00000 -0.00476 -0.00633 -2.62892 D72 -1.99938 0.00136 0.00000 0.14803 0.14814 -1.85124 D73 2.62073 -0.00130 0.00000 0.01521 0.01718 2.63791 D74 -0.03860 -0.00028 0.00000 0.04767 0.04789 0.00929 D75 -1.94909 -0.00016 0.00000 -0.02135 -0.01607 -1.96516 D76 1.14658 0.00006 0.00000 0.02151 0.02590 1.17248 D77 -0.01756 0.00082 0.00000 0.00832 0.00730 -0.01026 D78 3.07810 0.00104 0.00000 0.05119 0.04928 3.12738 D79 2.58518 0.00123 0.00000 0.07121 0.07129 2.65647 D80 -0.60233 0.00146 0.00000 0.11407 0.11326 -0.48907 D81 2.05815 0.00090 0.00000 -0.11381 -0.11856 1.93959 D82 -1.05487 0.00010 0.00000 -0.13998 -0.14408 -1.19895 D83 0.08287 -0.00039 0.00000 -0.08906 -0.08833 -0.00545 D84 -3.03015 -0.00120 0.00000 -0.11523 -0.11384 3.13919 D85 -2.61144 0.00010 0.00000 -0.05356 -0.05296 -2.66440 D86 0.55872 -0.00070 0.00000 -0.07973 -0.07848 0.48024 Item Value Threshold Converged? Maximum Force 0.019830 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.557645 0.001800 NO RMS Displacement 0.128082 0.001200 NO Predicted change in Energy=-2.988260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331603 1.235545 1.187783 2 6 0 0.106619 0.857367 1.054198 3 6 0 -0.320776 3.531720 1.026243 4 6 0 -1.567553 2.738849 1.209940 5 1 0 -1.931531 0.769843 0.358488 6 1 0 -1.716587 0.780291 2.142440 7 1 0 -2.327520 3.019589 0.430896 8 1 0 -2.006764 3.032647 2.204391 9 1 0 -0.452886 4.607427 0.824696 10 1 0 0.294712 -0.219121 0.909759 11 6 0 0.877488 3.060602 1.548268 12 1 0 1.698901 3.755889 1.774139 13 6 0 1.089363 1.692375 1.575937 14 1 0 2.077915 1.291610 1.844865 15 8 0 -1.599924 1.909514 -2.077568 16 6 0 0.227496 2.930307 -0.990874 17 6 0 0.455385 1.538410 -0.976509 18 1 0 1.003388 3.699781 -0.999293 19 1 0 1.435544 1.054897 -0.972264 20 6 0 -0.699952 0.905093 -1.667835 21 8 0 -1.019648 -0.240982 -1.939593 22 6 0 -1.072884 3.153268 -1.678580 23 8 0 -1.745142 4.134687 -1.952121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493099 0.000000 3 C 2.514018 2.708434 0.000000 4 C 1.521870 2.523308 1.488906 0.000000 5 H 1.124510 2.155395 3.266251 2.175876 0.000000 6 H 1.125539 2.124686 3.280937 2.174331 1.796885 7 H 2.178885 3.314927 2.154933 1.123954 2.285477 8 H 2.172305 3.243636 2.116521 1.126124 2.921181 9 H 3.503365 3.798509 1.102370 2.209634 4.138936 10 H 2.199602 1.102301 3.802789 3.508237 2.497621 11 C 2.888056 2.385916 1.389352 2.489221 3.814937 12 H 3.984960 3.384540 2.165340 3.467335 4.909234 13 C 2.494080 1.391128 2.381984 2.878935 3.385122 14 H 3.472710 2.167886 3.382596 3.973294 4.307808 15 O 3.344959 3.718503 3.728461 3.390657 2.709831 16 C 3.170103 2.914449 2.175101 2.846479 3.339128 17 C 2.822979 2.170076 2.930312 3.211525 2.840823 18 H 4.038309 3.619439 2.425789 3.523328 4.363697 19 H 3.515044 2.431380 3.635017 4.076310 3.631714 20 C 2.943252 2.839419 3.781667 3.520935 2.375092 21 O 3.472452 3.381956 4.849524 4.370257 2.671043 22 C 3.458414 3.759051 2.832836 2.959728 3.250789 23 O 4.293604 4.817448 3.356045 3.461001 4.086053 6 7 8 9 10 6 H 0.000000 7 H 2.883934 0.000000 8 H 2.271816 1.802315 0.000000 9 H 4.240326 2.488084 2.607303 0.000000 10 H 2.561962 4.194598 4.188897 4.884845 0.000000 11 C 3.504581 3.394448 2.958072 2.164745 3.391741 12 H 4.544820 4.307958 3.800020 2.501349 4.303442 13 C 3.004360 3.840274 3.431805 3.382370 2.174645 14 H 3.840344 4.938934 4.454780 4.294222 2.517249 15 O 4.370037 2.837967 4.445461 4.125236 4.128542 16 C 4.268452 2.925322 3.900271 2.563582 3.679106 17 C 3.875570 3.452425 4.291042 3.672623 2.583165 18 H 5.078599 3.688231 4.446310 2.504295 4.416390 19 H 4.439900 4.470964 5.084497 4.406326 2.542957 20 C 3.945543 3.394811 4.607426 4.470015 2.982818 21 O 4.265174 4.238050 5.372489 5.609776 3.137965 22 C 4.543739 2.458022 3.995516 2.960637 4.465739 23 O 5.293223 2.694694 4.308077 3.099052 5.595267 11 12 13 14 15 11 C 0.000000 12 H 1.099618 0.000000 13 C 1.384812 2.160767 0.000000 14 H 2.158316 2.494259 1.100077 0.000000 15 O 4.539743 5.396943 4.541752 5.412373 0.000000 16 C 2.624254 3.239123 2.977215 3.761754 2.358471 17 C 2.978211 3.745612 2.634504 3.263995 2.361005 18 H 2.629537 2.859862 3.266325 3.878547 3.338408 19 H 3.269153 3.861016 2.649442 2.899118 3.341576 20 C 4.180653 5.072348 3.787283 4.494997 1.409501 21 O 5.163793 6.095678 4.532631 5.125022 2.231679 22 C 3.771616 4.468468 4.171498 5.080154 1.408505 23 O 4.503839 5.088215 5.142616 6.092286 2.233433 16 17 18 19 20 16 C 0.000000 17 C 1.410502 0.000000 18 H 1.092781 2.229877 0.000000 19 H 2.230894 1.092939 2.680094 0.000000 20 C 2.328074 1.487893 3.340449 2.250912 0.000000 21 O 3.537302 2.503894 4.528405 2.939896 1.220469 22 C 1.487830 2.331581 2.251891 3.345781 2.278921 23 O 2.503164 3.540451 2.941334 4.534533 3.406394 21 22 23 21 O 0.000000 22 C 3.404687 0.000000 23 O 4.435423 1.220631 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 0.937776 -0.751192 1.442287 2 6 0 1.350250 -1.372983 0.149002 3 6 0 1.401095 1.334793 0.117792 4 6 0 1.002662 0.769282 1.436234 5 1 0 -0.100192 -1.085232 1.717168 6 1 0 1.615898 -1.153391 2.245547 7 1 0 0.015802 1.196846 1.762684 8 1 0 1.764458 1.112907 2.191048 9 1 0 1.263414 2.421293 -0.007840 10 1 0 1.193879 -2.462195 0.083932 11 6 0 2.309109 0.648732 -0.679158 12 1 0 2.904455 1.183582 -1.433253 13 6 0 2.292624 -0.735709 -0.651652 14 1 0 2.892830 -1.309919 -1.372904 15 8 0 -2.090201 0.033721 0.257377 16 6 0 -0.280222 0.692581 -1.103602 17 6 0 -0.304697 -0.717663 -1.092342 18 1 0 0.089840 1.313785 -1.922950 19 1 0 0.042740 -1.365804 -1.900869 20 6 0 -1.451824 -1.122251 -0.235467 21 8 0 -1.931905 -2.187847 0.116062 22 6 0 -1.402828 1.156126 -0.244230 23 8 0 -1.828743 2.246355 0.102093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216304 0.8803620 0.6756708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6361882077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997484 0.048973 -0.002928 0.051167 Ang= 8.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499746929767E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9989 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 0.000349552 -0.000726971 -0.000933540 2 6 -0.006798039 -0.002228430 0.000032883 3 6 -0.004622021 0.003782595 -0.002771834 4 6 0.000119986 -0.000440508 -0.000121657 5 1 -0.000169335 -0.000408169 0.000405815 6 1 0.000455112 0.000533229 0.000414622 7 1 0.000223766 0.000137084 -0.000140898 8 1 -0.000167631 -0.000097547 -0.000082151 9 1 -0.000799164 -0.000009300 -0.000259670 10 1 0.001190369 0.000459258 -0.001108506 11 6 0.002844244 0.011561298 0.001821418 12 1 0.000415416 0.000494442 0.000898091 13 6 0.006823954 -0.012424820 0.001188038 14 1 0.000304313 -0.000623732 0.000311310 15 8 -0.000710069 -0.000203215 0.000364427 16 6 0.000503423 0.000269415 0.000070758 17 6 0.000315810 0.000574683 -0.000139013 18 1 -0.000614913 0.000477841 -0.000018727 19 1 -0.000537439 -0.000549321 0.000298703 20 6 -0.000067022 -0.001036182 -0.000087611 21 8 0.000391766 -0.000366354 -0.000262674 22 6 0.000358162 0.000799526 0.000414055 23 8 0.000189760 0.000025178 -0.000293837 ------------------------------------------------------------------- Cartesian Forces: Max 0.012424820 RMS 0.002569261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012425860 RMS 0.001296061 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 11 20 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09108 -0.00241 0.00279 0.00631 0.00761 Eigenvalues --- 0.01048 0.01196 0.01366 0.02009 0.02305 Eigenvalues --- 0.02571 0.02691 0.02984 0.03186 0.03531 Eigenvalues --- 0.03586 0.03738 0.03925 0.03972 0.04064 Eigenvalues --- 0.04285 0.04520 0.04591 0.05039 0.06253 Eigenvalues --- 0.06427 0.06919 0.07200 0.07304 0.07875 Eigenvalues --- 0.08715 0.09602 0.10349 0.10858 0.11710 Eigenvalues --- 0.12877 0.15042 0.16173 0.19818 0.25999 Eigenvalues --- 0.26465 0.29945 0.30463 0.30884 0.31149 Eigenvalues --- 0.31796 0.31962 0.32084 0.32297 0.32994 Eigenvalues --- 0.33331 0.33412 0.33889 0.35763 0.38046 Eigenvalues --- 0.38504 0.42312 0.47755 0.48149 0.50921 Eigenvalues --- 0.54834 1.10496 1.11388 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D73 1 -0.60631 -0.56768 -0.14316 0.13601 -0.12689 R6 D67 D19 D43 D85 1 0.12273 -0.12166 -0.11657 0.10697 0.10247 RFO step: Lambda0=8.981153567D-06 Lambda=-2.81635007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04936735 RMS(Int)= 0.00232363 Iteration 2 RMS(Cart)= 0.00236447 RMS(Int)= 0.00118524 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00118524 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82155 -0.00027 0.00000 -0.02360 -0.02344 2.79811 R2 2.87592 0.00178 0.00000 0.00737 0.00731 2.88323 R3 2.12502 -0.00004 0.00000 -0.00136 -0.00136 2.12366 R4 2.12696 -0.00002 0.00000 0.00045 0.00045 2.12741 R5 2.08305 -0.00010 0.00000 -0.00641 -0.00641 2.07664 R6 2.62885 0.00365 0.00000 0.01689 0.01701 2.64586 R7 4.10085 0.00031 0.00000 0.09389 0.09400 4.19485 R8 2.81362 0.00095 0.00000 0.02320 0.02308 2.83671 R9 2.08318 0.00013 0.00000 0.00064 0.00064 2.08382 R10 2.62550 0.00569 0.00000 0.03926 0.03892 2.66441 R11 4.11035 0.00014 0.00000 -0.14524 -0.14519 3.96516 R12 2.12397 -0.00002 0.00000 -0.00259 -0.00259 2.12138 R13 2.12807 -0.00003 0.00000 0.00099 0.00099 2.12906 R14 2.07798 0.00081 0.00000 -0.00522 -0.00522 2.07275 R15 2.61692 0.01243 0.00000 0.07162 0.07138 2.68829 R16 2.07884 0.00058 0.00000 -0.00370 -0.00370 2.07515 R17 2.66357 0.00019 0.00000 0.00310 0.00333 2.66690 R18 2.66169 0.00055 0.00000 -0.00701 -0.00688 2.65481 R19 2.66546 0.00249 0.00000 0.00063 0.00065 2.66612 R20 2.06506 -0.00010 0.00000 0.00298 0.00298 2.06804 R21 2.81159 -0.00004 0.00000 0.01158 0.01145 2.82304 R22 2.06536 -0.00024 0.00000 -0.00363 -0.00363 2.06172 R23 2.81171 0.00042 0.00000 -0.00679 -0.00679 2.80492 R24 2.30635 0.00030 0.00000 0.00032 0.00032 2.30667 R25 2.30666 -0.00002 0.00000 -0.00076 -0.00076 2.30589 A1 1.98323 0.00108 0.00000 -0.01638 -0.01811 1.96512 A2 1.92093 -0.00028 0.00000 0.00778 0.00874 1.92966 A3 1.87854 -0.00044 0.00000 0.01266 0.01268 1.89123 A4 1.91464 -0.00060 0.00000 0.00242 0.00135 1.91599 A5 1.91151 -0.00004 0.00000 -0.00282 -0.00057 1.91094 A6 1.84992 0.00023 0.00000 -0.00268 -0.00301 1.84691 A7 2.00804 0.00080 0.00000 0.07989 0.07865 2.08669 A8 2.08850 0.00108 0.00000 0.02216 0.02045 2.10895 A9 1.73052 -0.00132 0.00000 -0.04018 -0.03959 1.69092 A10 2.11155 -0.00169 0.00000 -0.06414 -0.06638 2.04517 A11 1.72788 0.00018 0.00000 -0.05658 -0.05539 1.67249 A12 1.61987 0.00059 0.00000 -0.00033 0.00016 1.62002 A13 2.02845 0.00027 0.00000 -0.02978 -0.02954 1.99891 A14 2.08895 -0.00005 0.00000 -0.05141 -0.05292 2.03603 A15 1.75000 -0.00156 0.00000 0.03635 0.03679 1.78680 A16 2.09780 -0.00016 0.00000 0.05404 0.05250 2.15030 A17 1.70164 0.00065 0.00000 -0.00502 -0.00539 1.69625 A18 1.60809 0.00071 0.00000 0.04058 0.04151 1.64960 A19 1.97621 0.00145 0.00000 0.02934 0.02594 2.00215 A20 1.91928 -0.00065 0.00000 -0.00076 -0.00080 1.91847 A21 1.90820 -0.00016 0.00000 -0.01601 -0.01384 1.89436 A22 1.92588 -0.00060 0.00000 -0.00500 -0.00442 1.92146 A23 1.87194 -0.00033 0.00000 -0.02044 -0.01896 1.85298 A24 1.85793 0.00023 0.00000 0.01120 0.01062 1.86855 A25 2.10253 0.00101 0.00000 0.03741 0.03749 2.14002 A26 2.06519 -0.00192 0.00000 -0.02508 -0.02560 2.03958 A27 2.10172 0.00089 0.00000 -0.01436 -0.01375 2.08797 A28 2.06857 -0.00165 0.00000 0.00402 0.00392 2.07250 A29 2.10346 0.00049 0.00000 0.01723 0.01727 2.12073 A30 2.09707 0.00118 0.00000 -0.01904 -0.01881 2.07826 A31 1.88388 0.00014 0.00000 -0.00103 -0.00142 1.88246 A32 1.87982 0.00065 0.00000 0.03707 0.03640 1.91623 A33 1.56222 -0.00034 0.00000 0.03652 0.03617 1.59839 A34 1.73848 -0.00037 0.00000 -0.02359 -0.02293 1.71555 A35 2.18979 0.00094 0.00000 0.00002 -0.00185 2.18795 A36 1.86899 -0.00056 0.00000 -0.00637 -0.00644 1.86255 A37 2.10770 -0.00037 0.00000 -0.02229 -0.02211 2.08559 A38 1.86843 0.00087 0.00000 -0.02050 -0.02065 1.84778 A39 1.57245 -0.00034 0.00000 -0.05430 -0.05361 1.51885 A40 1.74814 -0.00068 0.00000 0.02243 0.02279 1.77093 A41 2.19136 0.00072 0.00000 0.02930 0.02775 2.21911 A42 1.86486 -0.00010 0.00000 0.00371 0.00355 1.86841 A43 2.10583 -0.00057 0.00000 -0.00308 -0.00336 2.10247 A44 1.90450 0.00007 0.00000 0.00130 0.00089 1.90538 A45 2.02327 0.00035 0.00000 -0.00443 -0.00425 2.01902 A46 2.35542 -0.00042 0.00000 0.00310 0.00327 2.35869 A47 1.90249 0.00046 0.00000 0.00194 0.00116 1.90365 A48 2.02686 -0.00021 0.00000 0.00106 0.00117 2.02804 A49 2.35383 -0.00025 0.00000 -0.00311 -0.00298 2.35084 D1 -3.01482 0.00087 0.00000 0.00949 0.01423 -3.00059 D2 0.52914 0.00078 0.00000 -0.07216 -0.07090 0.45825 D3 -1.19113 0.00062 0.00000 -0.05317 -0.05156 -1.24269 D4 -0.85986 0.00066 0.00000 0.00672 0.00948 -0.85038 D5 2.68410 0.00057 0.00000 -0.07493 -0.07565 2.60846 D6 0.96383 0.00040 0.00000 -0.05594 -0.05631 0.90752 D7 1.14861 0.00054 0.00000 0.01459 0.01770 1.16631 D8 -1.59060 0.00046 0.00000 -0.06707 -0.06743 -1.65803 D9 2.97231 0.00029 0.00000 -0.04807 -0.04810 2.92421 D10 0.04957 0.00006 0.00000 0.12866 0.12931 0.17887 D11 2.21289 -0.00017 0.00000 0.14286 0.14210 2.35499 D12 -2.03634 -0.00035 0.00000 0.14666 0.14644 -1.88990 D13 -2.10882 0.00010 0.00000 0.12845 0.12987 -1.97895 D14 0.05451 -0.00012 0.00000 0.14265 0.14266 0.19717 D15 2.08846 -0.00031 0.00000 0.14645 0.14700 2.23546 D16 2.15081 0.00019 0.00000 0.13191 0.13306 2.28388 D17 -1.96905 -0.00004 0.00000 0.14611 0.14585 -1.82319 D18 0.06490 -0.00022 0.00000 0.14991 0.15019 0.21510 D19 -0.59538 0.00043 0.00000 0.01673 0.01729 -0.57809 D20 2.72542 0.00024 0.00000 0.00479 0.00335 2.72877 D21 2.97284 -0.00029 0.00000 -0.10497 -0.09937 2.87347 D22 0.01046 -0.00049 0.00000 -0.11691 -0.11331 -0.10285 D23 1.18823 -0.00057 0.00000 -0.02639 -0.02557 1.16266 D24 -1.77415 -0.00076 0.00000 -0.03833 -0.03951 -1.81366 D25 1.07226 -0.00085 0.00000 0.02748 0.02648 1.09874 D26 -2.98565 -0.00001 0.00000 0.03298 0.03292 -2.95273 D27 -0.87000 -0.00074 0.00000 0.02088 0.02029 -0.84971 D28 3.12079 -0.00031 0.00000 0.08564 0.08602 -3.07638 D29 -0.93712 0.00053 0.00000 0.09113 0.09245 -0.84467 D30 1.17852 -0.00019 0.00000 0.07903 0.07983 1.25835 D31 -1.03347 -0.00188 0.00000 0.01099 0.01122 -1.02224 D32 1.19181 -0.00104 0.00000 0.01648 0.01766 1.20947 D33 -2.97573 -0.00176 0.00000 0.00438 0.00504 -2.97070 D34 2.92757 -0.00055 0.00000 -0.07293 -0.07615 2.85142 D35 0.76786 -0.00030 0.00000 -0.08961 -0.09098 0.67687 D36 -1.24904 -0.00008 0.00000 -0.08886 -0.09081 -1.33985 D37 -0.60075 -0.00041 0.00000 -0.13415 -0.13446 -0.73521 D38 -2.76046 -0.00016 0.00000 -0.15083 -0.14929 -2.90975 D39 1.50583 0.00007 0.00000 -0.15008 -0.14912 1.35671 D40 1.11747 -0.00053 0.00000 -0.07803 -0.08019 1.03728 D41 -1.04224 -0.00028 0.00000 -0.09471 -0.09502 -1.13726 D42 -3.05913 -0.00005 0.00000 -0.09396 -0.09485 3.12920 D43 -2.72838 -0.00040 0.00000 0.05477 0.05370 -2.67468 D44 0.58985 -0.00035 0.00000 0.06931 0.06698 0.65682 D45 0.01099 -0.00015 0.00000 -0.02880 -0.03116 -0.02018 D46 -2.95397 -0.00010 0.00000 -0.01426 -0.01789 -2.97186 D47 1.75542 0.00101 0.00000 -0.00285 -0.00172 1.75370 D48 -1.20953 0.00106 0.00000 0.01169 0.01155 -1.19798 D49 -1.07532 0.00122 0.00000 0.05185 0.05196 -1.02337 D50 2.98560 0.00019 0.00000 0.02878 0.02803 3.01362 D51 0.87108 0.00066 0.00000 0.04662 0.04610 0.91718 D52 3.14012 0.00114 0.00000 0.07538 0.07533 -3.06774 D53 0.91785 0.00011 0.00000 0.05231 0.05140 0.96925 D54 -1.19666 0.00058 0.00000 0.07015 0.06947 -1.12719 D55 1.03118 0.00110 0.00000 0.01397 0.01471 1.04588 D56 -1.19109 0.00007 0.00000 -0.00910 -0.00923 -1.20031 D57 2.97758 0.00054 0.00000 0.00874 0.00885 2.98643 D58 0.02393 -0.00047 0.00000 -0.03111 -0.03139 -0.00746 D59 2.98698 -0.00035 0.00000 -0.01538 -0.01405 2.97294 D60 -2.94111 -0.00043 0.00000 -0.02201 -0.02398 -2.96509 D61 0.02194 -0.00031 0.00000 -0.00628 -0.00663 0.01531 D62 -0.00099 0.00025 0.00000 -0.04559 -0.04559 -0.04658 D63 3.13820 0.00030 0.00000 -0.05596 -0.05580 3.08240 D64 0.00680 -0.00022 0.00000 0.05838 0.05837 0.06517 D65 -3.13167 -0.00025 0.00000 0.08805 0.08826 -3.04341 D66 0.00482 0.00012 0.00000 -0.01181 -0.01180 -0.00698 D67 -1.78920 -0.00047 0.00000 0.06226 0.06324 -1.72596 D68 1.86536 -0.00033 0.00000 0.00654 0.00670 1.87206 D69 1.79372 0.00066 0.00000 0.06607 0.06569 1.85941 D70 -0.00030 0.00006 0.00000 0.14015 0.14073 0.14043 D71 -2.62892 0.00020 0.00000 0.08442 0.08419 -2.54474 D72 -1.85124 0.00050 0.00000 0.00216 0.00200 -1.84925 D73 2.63791 -0.00009 0.00000 0.07623 0.07704 2.71496 D74 0.00929 0.00005 0.00000 0.02051 0.02050 0.02979 D75 -1.96516 -0.00029 0.00000 -0.07835 -0.07793 -2.04309 D76 1.17248 -0.00024 0.00000 -0.11592 -0.11566 1.05682 D77 -0.01026 0.00011 0.00000 -0.04933 -0.04937 -0.05962 D78 3.12738 0.00015 0.00000 -0.08690 -0.08709 3.04029 D79 2.65647 0.00042 0.00000 -0.10217 -0.10192 2.55455 D80 -0.48907 0.00046 0.00000 -0.13974 -0.13964 -0.62872 D81 1.93959 0.00046 0.00000 0.00229 0.00215 1.94174 D82 -1.19895 0.00040 0.00000 0.01548 0.01521 -1.18374 D83 -0.00545 -0.00019 0.00000 0.01460 0.01447 0.00902 D84 3.13919 -0.00024 0.00000 0.02779 0.02753 -3.11646 D85 -2.66440 -0.00050 0.00000 -0.04916 -0.04838 -2.71278 D86 0.48024 -0.00056 0.00000 -0.03597 -0.03531 0.44493 Item Value Threshold Converged? Maximum Force 0.012426 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.231035 0.001800 NO RMS Displacement 0.049512 0.001200 NO Predicted change in Energy=-1.872147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339797 1.224773 1.163693 2 6 0 0.090126 0.846256 1.096539 3 6 0 -0.309208 3.546027 0.949051 4 6 0 -1.544312 2.735826 1.216357 5 1 0 -1.903243 0.794949 0.291518 6 1 0 -1.788805 0.752764 2.081826 7 1 0 -2.362882 3.035882 0.509177 8 1 0 -1.884506 3.015330 2.253412 9 1 0 -0.500014 4.603749 0.702499 10 1 0 0.365476 -0.202890 0.920255 11 6 0 0.884505 3.096455 1.549786 12 1 0 1.713335 3.771532 1.795551 13 6 0 1.080685 1.688982 1.615152 14 1 0 2.059560 1.300490 1.926195 15 8 0 -1.582333 1.926817 -2.121369 16 6 0 0.230544 2.920118 -0.979587 17 6 0 0.447743 1.526104 -0.986129 18 1 0 1.012530 3.683214 -1.041234 19 1 0 1.406504 1.008460 -0.930090 20 6 0 -0.699456 0.910189 -1.698683 21 8 0 -1.036271 -0.230593 -1.972779 22 6 0 -1.080344 3.153935 -1.656787 23 8 0 -1.785797 4.131242 -1.846947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480697 0.000000 3 C 2.548804 2.733127 0.000000 4 C 1.525739 2.501243 1.501120 0.000000 5 H 1.123792 2.150398 3.246803 2.179716 0.000000 6 H 1.125775 2.123655 3.357782 2.177463 1.794458 7 H 2.180644 3.340165 2.161323 1.122584 2.297918 8 H 2.165708 3.153159 2.112950 1.126649 2.963018 9 H 3.512181 3.823910 1.102711 2.200851 4.079818 10 H 2.237284 1.098909 3.809252 3.517246 2.556967 11 C 2.932538 2.428964 1.409946 2.477979 3.827755 12 H 4.025772 3.417699 2.204109 3.467048 4.919533 13 C 2.505601 1.400127 2.413319 2.854037 3.384543 14 H 3.484648 2.184795 3.407097 3.943597 4.316428 15 O 3.367985 3.784133 3.697319 3.434582 2.684424 16 C 3.151796 2.937843 2.098271 2.829532 3.268807 17 C 2.812087 2.219818 2.897928 3.206658 2.773825 18 H 4.054513 3.670046 2.393125 3.540015 4.315094 19 H 3.460186 2.422063 3.593616 4.037120 3.534450 20 C 2.949948 2.905304 3.756385 3.541778 2.328794 21 O 3.470976 3.442250 4.829966 4.385013 2.632569 22 C 3.426965 3.778384 2.745684 2.940244 3.168260 23 O 4.208376 4.793154 3.215649 3.374808 3.964553 6 7 8 9 10 6 H 0.000000 7 H 2.831151 0.000000 8 H 2.271080 1.808762 0.000000 9 H 4.288777 2.442511 2.616338 0.000000 10 H 2.627442 4.254711 4.146887 4.888790 0.000000 11 C 3.594793 3.410581 2.858162 2.215113 3.398732 12 H 4.632483 4.337222 3.704853 2.605046 4.287062 13 C 3.054221 3.859466 3.310428 3.439101 2.138594 14 H 3.890262 4.957572 4.313167 4.354351 2.478303 15 O 4.368968 2.959570 4.518283 4.038763 4.192981 16 C 4.259982 2.992605 3.864555 2.489527 3.657976 17 C 3.874603 3.523491 4.260493 3.636153 2.574974 18 H 5.117472 3.770441 4.437745 2.485111 4.400901 19 H 4.398525 4.515551 4.999295 4.384775 2.444358 20 C 3.937475 3.487149 4.631956 4.409970 3.038398 21 O 4.239472 4.311597 5.395944 5.551176 3.214858 22 C 4.499418 2.519969 3.994439 2.829306 4.472115 23 O 5.181639 2.661609 4.250640 2.894162 5.574054 11 12 13 14 15 11 C 0.000000 12 H 1.096854 0.000000 13 C 1.422582 2.183988 0.000000 14 H 2.178974 2.498597 1.098121 0.000000 15 O 4.575010 5.441201 4.594542 5.480734 0.000000 16 C 2.618490 3.259596 2.995180 3.796322 2.361533 17 C 3.014569 3.792284 2.682127 3.336239 2.360201 18 H 2.659711 2.923402 3.322348 3.947060 3.314353 19 H 3.283593 3.893306 2.654717 2.944508 3.345993 20 C 4.223889 5.120402 3.841473 4.572115 1.411265 21 O 5.212206 6.146353 4.586886 5.208684 2.230400 22 C 3.761123 4.483828 4.185895 5.111948 1.404866 23 O 4.442870 5.063705 5.115416 6.085764 2.230738 16 17 18 19 20 16 C 0.000000 17 C 1.410848 0.000000 18 H 1.094357 2.230504 0.000000 19 H 2.244942 1.091017 2.705896 0.000000 20 C 2.328479 1.484300 3.324576 2.243983 0.000000 21 O 3.538111 2.502351 4.514781 2.930803 1.220638 22 C 1.493887 2.331237 2.244808 3.363861 2.276231 23 O 2.506944 3.537860 2.946275 4.558857 3.402543 21 22 23 21 O 0.000000 22 C 3.399533 0.000000 23 O 4.427553 1.220227 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 0.891009 -0.766337 1.449345 2 6 0 1.357161 -1.405938 0.197916 3 6 0 1.358394 1.324100 0.068031 4 6 0 1.022434 0.753347 1.415152 5 1 0 -0.174496 -1.051118 1.665002 6 1 0 1.497444 -1.176625 2.304489 7 1 0 0.085385 1.227320 1.811992 8 1 0 1.862429 1.055804 2.102368 9 1 0 1.173240 2.406766 -0.029567 10 1 0 1.191650 -2.481428 0.044527 11 6 0 2.331339 0.636153 -0.685661 12 1 0 2.958436 1.133259 -1.435810 13 6 0 2.315424 -0.784427 -0.611905 14 1 0 2.945680 -1.361688 -1.301410 15 8 0 -2.121688 0.083089 0.206184 16 6 0 -0.252284 0.675064 -1.109767 17 6 0 -0.323884 -0.733775 -1.086558 18 1 0 0.085720 1.278133 -1.958106 19 1 0 0.051973 -1.425073 -1.842306 20 6 0 -1.496389 -1.096313 -0.251724 21 8 0 -2.004430 -2.142513 0.118839 22 6 0 -1.365013 1.176120 -0.248097 23 8 0 -1.712208 2.275260 0.152280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243225 0.8799711 0.6739147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4541906510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.002169 0.002251 0.010427 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.469335386177E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 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 -0.001080595 0.003786306 0.000480570 2 6 0.015999000 0.009388315 -0.001872091 3 6 0.005140142 -0.013350628 0.006993689 4 6 0.001434991 0.001606585 0.000338702 5 1 -0.000704363 -0.000934651 0.000515842 6 1 0.000510540 0.000792544 0.000519310 7 1 0.000307368 -0.000265388 -0.000528862 8 1 -0.001114649 0.000214576 -0.000640145 9 1 0.003621276 -0.000256398 0.001807504 10 1 -0.005536363 -0.003764297 0.000386563 11 6 -0.006842159 -0.026050650 -0.007090758 12 1 -0.001324917 0.001151351 -0.000309334 13 6 -0.010472392 0.027481404 -0.002808508 14 1 -0.000482339 -0.001075280 -0.000449025 15 8 -0.001600427 -0.001204425 0.001209222 16 6 -0.001417983 0.003891013 -0.000011277 17 6 0.000066759 -0.002440424 0.004470048 18 1 0.000409682 -0.000080071 0.000587905 19 1 0.000839720 0.001191096 -0.001562182 20 6 0.000134280 -0.001259463 0.000074286 21 8 0.000810816 -0.000666890 -0.000922821 22 6 0.000805575 0.000095910 0.000614523 23 8 0.000496037 0.001749467 -0.001803160 ------------------------------------------------------------------- Cartesian Forces: Max 0.027481404 RMS 0.005905194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026090261 RMS 0.002830826 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 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 --- -0.09153 -0.00101 0.00391 0.00706 0.00784 Eigenvalues --- 0.01048 0.01235 0.01372 0.02015 0.02366 Eigenvalues --- 0.02609 0.02716 0.03026 0.03256 0.03559 Eigenvalues --- 0.03636 0.03732 0.03930 0.03984 0.04075 Eigenvalues --- 0.04277 0.04555 0.04583 0.05099 0.06288 Eigenvalues --- 0.06441 0.06958 0.07203 0.07307 0.07865 Eigenvalues --- 0.08733 0.09622 0.10340 0.10856 0.11722 Eigenvalues --- 0.12897 0.15055 0.16203 0.19944 0.25988 Eigenvalues --- 0.26535 0.29902 0.30478 0.31052 0.31144 Eigenvalues --- 0.31794 0.31966 0.32082 0.32297 0.33044 Eigenvalues --- 0.33322 0.33430 0.33893 0.35724 0.37989 Eigenvalues --- 0.38663 0.42497 0.47860 0.48295 0.51598 Eigenvalues --- 0.55079 1.10495 1.11390 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.62153 0.55215 0.14135 -0.13612 -0.12301 D73 D67 D19 D43 D37 1 0.12055 0.11834 0.11414 -0.10997 0.10493 RFO step: Lambda0=2.927031525D-04 Lambda=-5.34185689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05902200 RMS(Int)= 0.00255508 Iteration 2 RMS(Cart)= 0.00284712 RMS(Int)= 0.00086815 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00086814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79811 0.00105 0.00000 0.01328 0.01343 2.81154 R2 2.88323 -0.00575 0.00000 -0.00507 -0.00554 2.87768 R3 2.12366 0.00031 0.00000 0.00036 0.00036 2.12402 R4 2.12741 -0.00011 0.00000 0.00053 0.00053 2.12794 R5 2.07664 0.00214 0.00000 0.00505 0.00505 2.08168 R6 2.64586 -0.00692 0.00000 -0.00711 -0.00683 2.63903 R7 4.19485 -0.00329 0.00000 -0.07997 -0.07983 4.11502 R8 2.83671 -0.00494 0.00000 -0.01707 -0.01761 2.81910 R9 2.08382 -0.00128 0.00000 -0.00083 -0.00083 2.08300 R10 2.66441 -0.01259 0.00000 -0.02399 -0.02405 2.64036 R11 3.96516 -0.00173 0.00000 0.11477 0.11478 4.07994 R12 2.12138 0.00004 0.00000 0.00261 0.00261 2.12399 R13 2.12906 -0.00020 0.00000 -0.00093 -0.00093 2.12813 R14 2.07275 -0.00036 0.00000 0.00387 0.00387 2.07663 R15 2.68829 -0.02609 0.00000 -0.03772 -0.03750 2.65079 R16 2.07515 -0.00018 0.00000 0.00203 0.00203 2.07718 R17 2.66690 0.00145 0.00000 -0.00247 -0.00230 2.66460 R18 2.65481 0.00252 0.00000 0.00760 0.00769 2.66251 R19 2.66612 -0.00200 0.00000 0.00011 0.00020 2.66632 R20 2.06804 0.00020 0.00000 -0.00278 -0.00278 2.06525 R21 2.82304 -0.00031 0.00000 -0.00968 -0.00979 2.81325 R22 2.06172 0.00009 0.00000 0.00279 0.00279 2.06451 R23 2.80492 0.00014 0.00000 0.00639 0.00640 2.81132 R24 2.30667 0.00061 0.00000 -0.00010 -0.00010 2.30657 R25 2.30589 0.00140 0.00000 0.00056 0.00056 2.30645 A1 1.96512 -0.00186 0.00000 0.01682 0.01344 1.97857 A2 1.92966 0.00017 0.00000 -0.00456 -0.00327 1.92639 A3 1.89123 0.00100 0.00000 -0.01580 -0.01507 1.87615 A4 1.91599 0.00199 0.00000 0.00117 0.00119 1.91718 A5 1.91094 -0.00091 0.00000 -0.00609 -0.00401 1.90693 A6 1.84691 -0.00033 0.00000 0.00756 0.00701 1.85392 A7 2.08669 -0.00279 0.00000 -0.04763 -0.04783 2.03886 A8 2.10895 -0.00176 0.00000 -0.01544 -0.01691 2.09204 A9 1.69092 0.00310 0.00000 0.03642 0.03634 1.72727 A10 2.04517 0.00421 0.00000 0.04379 0.04306 2.08824 A11 1.67249 -0.00069 0.00000 0.02358 0.02442 1.69691 A12 1.62002 -0.00126 0.00000 0.00374 0.00426 1.62428 A13 1.99891 -0.00052 0.00000 0.01799 0.01843 2.01734 A14 2.03603 0.00114 0.00000 0.04696 0.04527 2.08130 A15 1.78680 0.00432 0.00000 -0.03872 -0.03869 1.74811 A16 2.15030 -0.00091 0.00000 -0.03809 -0.03872 2.11158 A17 1.69625 -0.00138 0.00000 0.00813 0.00814 1.70439 A18 1.64960 -0.00206 0.00000 -0.03025 -0.02928 1.62032 A19 2.00215 -0.00329 0.00000 -0.00986 -0.01409 1.98806 A20 1.91847 0.00174 0.00000 -0.00041 0.00015 1.91863 A21 1.89436 0.00005 0.00000 0.00648 0.00841 1.90277 A22 1.92146 0.00132 0.00000 -0.00144 -0.00036 1.92110 A23 1.85298 0.00090 0.00000 0.01617 0.01766 1.87064 A24 1.86855 -0.00065 0.00000 -0.01049 -0.01112 1.85743 A25 2.14002 -0.00388 0.00000 -0.02498 -0.02472 2.11529 A26 2.03958 0.00457 0.00000 0.01848 0.01765 2.05723 A27 2.08797 -0.00051 0.00000 0.00859 0.00921 2.09719 A28 2.07250 0.00154 0.00000 -0.00771 -0.00820 2.06430 A29 2.12073 -0.00218 0.00000 -0.00971 -0.00943 2.11130 A30 2.07826 0.00070 0.00000 0.01677 0.01714 2.09540 A31 1.88246 0.00018 0.00000 0.00150 0.00122 1.88367 A32 1.91623 -0.00208 0.00000 -0.03379 -0.03443 1.88179 A33 1.59839 0.00123 0.00000 -0.02357 -0.02356 1.57483 A34 1.71555 0.00128 0.00000 0.01295 0.01367 1.72922 A35 2.18795 -0.00140 0.00000 0.00923 0.00830 2.19625 A36 1.86255 0.00098 0.00000 0.00513 0.00483 1.86738 A37 2.08559 0.00022 0.00000 0.01329 0.01319 2.09878 A38 1.84778 -0.00235 0.00000 0.02409 0.02377 1.87155 A39 1.51885 0.00098 0.00000 0.03265 0.03320 1.55205 A40 1.77093 0.00174 0.00000 -0.01354 -0.01336 1.75757 A41 2.21911 -0.00117 0.00000 -0.01717 -0.01816 2.20095 A42 1.86841 0.00109 0.00000 -0.00183 -0.00193 1.86648 A43 2.10247 -0.00011 0.00000 -0.00270 -0.00292 2.09955 A44 1.90538 -0.00110 0.00000 -0.00112 -0.00140 1.90398 A45 2.01902 0.00111 0.00000 0.00515 0.00528 2.02429 A46 2.35869 0.00000 0.00000 -0.00391 -0.00379 2.35490 A47 1.90365 -0.00111 0.00000 0.00006 -0.00051 1.90314 A48 2.02804 0.00110 0.00000 -0.00158 -0.00149 2.02654 A49 2.35084 0.00001 0.00000 0.00253 0.00262 2.35347 D1 -3.00059 -0.00184 0.00000 0.03962 0.04220 -2.95839 D2 0.45825 -0.00136 0.00000 0.10199 0.10287 0.56112 D3 -1.24269 -0.00143 0.00000 0.07815 0.07941 -1.16328 D4 -0.85038 -0.00047 0.00000 0.04989 0.05107 -0.79931 D5 2.60846 0.00001 0.00000 0.11225 0.11174 2.72020 D6 0.90752 -0.00006 0.00000 0.08841 0.08828 0.99580 D7 1.16631 -0.00020 0.00000 0.04739 0.04913 1.21544 D8 -1.65803 0.00028 0.00000 0.10976 0.10980 -1.54823 D9 2.92421 0.00022 0.00000 0.08592 0.08634 3.01056 D10 0.17887 -0.00077 0.00000 -0.16250 -0.16198 0.01690 D11 2.35499 -0.00009 0.00000 -0.17226 -0.17288 2.18211 D12 -1.88990 0.00014 0.00000 -0.18137 -0.18133 -2.07123 D13 -1.97895 -0.00115 0.00000 -0.16939 -0.16826 -2.14721 D14 0.19717 -0.00046 0.00000 -0.17915 -0.17917 0.01800 D15 2.23546 -0.00024 0.00000 -0.18826 -0.18761 2.04785 D16 2.28388 -0.00135 0.00000 -0.17569 -0.17509 2.10879 D17 -1.82319 -0.00067 0.00000 -0.18544 -0.18599 -2.00918 D18 0.21510 -0.00044 0.00000 -0.19455 -0.19444 0.02066 D19 -0.57809 -0.00037 0.00000 -0.01577 -0.01491 -0.59300 D20 2.72877 -0.00087 0.00000 -0.01277 -0.01314 2.71563 D21 2.87347 0.00129 0.00000 0.06092 0.06373 2.93720 D22 -0.10285 0.00080 0.00000 0.06392 0.06549 -0.03735 D23 1.16266 0.00222 0.00000 0.02695 0.02742 1.19008 D24 -1.81366 0.00173 0.00000 0.02995 0.02919 -1.78447 D25 1.09874 0.00129 0.00000 0.00312 0.00235 1.10109 D26 -2.95273 0.00001 0.00000 -0.00076 -0.00092 -2.95365 D27 -0.84971 0.00020 0.00000 0.00237 0.00196 -0.84775 D28 -3.07638 -0.00112 0.00000 -0.03402 -0.03381 -3.11019 D29 -0.84467 -0.00240 0.00000 -0.03790 -0.03707 -0.88175 D30 1.25835 -0.00221 0.00000 -0.03477 -0.03420 1.22415 D31 -1.02224 0.00289 0.00000 0.01336 0.01353 -1.00871 D32 1.20947 0.00161 0.00000 0.00949 0.01026 1.21973 D33 -2.97070 0.00180 0.00000 0.01261 0.01314 -2.95756 D34 2.85142 0.00215 0.00000 0.09864 0.09651 2.94793 D35 0.67687 0.00125 0.00000 0.10788 0.10718 0.78405 D36 -1.33985 0.00086 0.00000 0.11212 0.11080 -1.22905 D37 -0.73521 0.00127 0.00000 0.14498 0.14481 -0.59040 D38 -2.90975 0.00037 0.00000 0.15423 0.15548 -2.75428 D39 1.35671 -0.00002 0.00000 0.15847 0.15910 1.51581 D40 1.03728 0.00165 0.00000 0.10349 0.10178 1.13906 D41 -1.13726 0.00075 0.00000 0.11273 0.11244 -1.02482 D42 3.12920 0.00036 0.00000 0.11698 0.11606 -3.03792 D43 -2.67468 0.00208 0.00000 -0.03285 -0.03384 -2.70852 D44 0.65682 0.00094 0.00000 -0.04664 -0.04836 0.60846 D45 -0.02018 0.00129 0.00000 0.03617 0.03460 0.01442 D46 -2.97186 0.00015 0.00000 0.02238 0.02008 -2.95178 D47 1.75370 -0.00199 0.00000 0.01714 0.01791 1.77162 D48 -1.19798 -0.00313 0.00000 0.00335 0.00339 -1.19459 D49 -1.02337 -0.00267 0.00000 -0.01684 -0.01633 -1.03970 D50 3.01362 -0.00104 0.00000 -0.00477 -0.00492 3.00870 D51 0.91718 -0.00164 0.00000 -0.01545 -0.01543 0.90175 D52 -3.06774 -0.00279 0.00000 -0.02851 -0.02838 -3.09612 D53 0.96925 -0.00116 0.00000 -0.01644 -0.01697 0.95228 D54 -1.12719 -0.00176 0.00000 -0.02712 -0.02748 -1.15467 D55 1.04588 -0.00117 0.00000 0.01527 0.01563 1.06152 D56 -1.20031 0.00045 0.00000 0.02734 0.02704 -1.17327 D57 2.98643 -0.00015 0.00000 0.01666 0.01654 3.00297 D58 -0.00746 0.00089 0.00000 0.00041 -0.00001 -0.00747 D59 2.97294 0.00109 0.00000 -0.00500 -0.00429 2.96865 D60 -2.96509 0.00019 0.00000 -0.00905 -0.01048 -2.97557 D61 0.01531 0.00039 0.00000 -0.01446 -0.01476 0.00055 D62 -0.04658 0.00026 0.00000 0.03171 0.03160 -0.01498 D63 3.08240 0.00053 0.00000 0.04002 0.03993 3.12233 D64 0.06517 -0.00055 0.00000 -0.05117 -0.05108 0.01409 D65 -3.04341 -0.00062 0.00000 -0.07686 -0.07664 -3.12005 D66 -0.00698 -0.00078 0.00000 -0.02206 -0.02177 -0.02875 D67 -1.72596 0.00030 0.00000 -0.07765 -0.07691 -1.80287 D68 1.87206 0.00064 0.00000 -0.02799 -0.02771 1.84435 D69 1.85941 -0.00169 0.00000 -0.07745 -0.07773 1.78168 D70 0.14043 -0.00062 0.00000 -0.13304 -0.13287 0.00756 D71 -2.54474 -0.00028 0.00000 -0.08338 -0.08367 -2.62841 D72 -1.84925 -0.00182 0.00000 -0.02524 -0.02525 -1.87450 D73 2.71496 -0.00074 0.00000 -0.08084 -0.08039 2.63457 D74 0.02979 -0.00041 0.00000 -0.03118 -0.03119 -0.00140 D75 -2.04309 0.00209 0.00000 0.08201 0.08246 -1.96064 D76 1.05682 0.00220 0.00000 0.11431 0.11469 1.17151 D77 -0.05962 0.00063 0.00000 0.05196 0.05187 -0.00775 D78 3.04029 0.00074 0.00000 0.08426 0.08411 3.12440 D79 2.55455 -0.00014 0.00000 0.09914 0.09914 2.65369 D80 -0.62872 -0.00003 0.00000 0.13144 0.13138 -0.49734 D81 1.94174 -0.00137 0.00000 0.02154 0.02112 1.96286 D82 -1.18374 -0.00172 0.00000 0.01081 0.01045 -1.17328 D83 0.00902 0.00014 0.00000 0.00118 0.00110 0.01012 D84 -3.11646 -0.00021 0.00000 -0.00955 -0.00957 -3.12603 D85 -2.71278 0.00081 0.00000 0.05142 0.05168 -2.66110 D86 0.44493 0.00046 0.00000 0.04070 0.04101 0.48594 Item Value Threshold Converged? Maximum Force 0.026090 0.000450 NO RMS Force 0.002831 0.000300 NO Maximum Displacement 0.270710 0.001800 NO RMS Displacement 0.058777 0.001200 NO Predicted change in Energy=-3.413903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321713 1.216111 1.203514 2 6 0 0.113338 0.849624 1.062516 3 6 0 -0.326688 3.530677 1.007577 4 6 0 -1.565733 2.719129 1.185431 5 1 0 -1.932822 0.720621 0.400785 6 1 0 -1.684723 0.792637 2.181724 7 1 0 -2.313273 2.976309 0.386469 8 1 0 -2.027759 3.027757 2.164977 9 1 0 -0.484803 4.601600 0.799896 10 1 0 0.339851 -0.214436 0.889463 11 6 0 0.873275 3.074441 1.559076 12 1 0 1.684499 3.771091 1.812424 13 6 0 1.100051 1.690343 1.581975 14 1 0 2.090567 1.299169 1.854169 15 8 0 -1.603975 1.946349 -2.086820 16 6 0 0.238097 2.931055 -0.988117 17 6 0 0.439528 1.534586 -0.978626 18 1 0 1.023661 3.690774 -0.998831 19 1 0 1.405058 1.023436 -0.974005 20 6 0 -0.729996 0.923220 -1.665399 21 8 0 -1.078204 -0.217711 -1.923966 22 6 0 -1.054978 3.179412 -1.682762 23 8 0 -1.709218 4.173414 -1.954065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487805 0.000000 3 C 2.526990 2.717478 0.000000 4 C 1.522805 2.515837 1.491802 0.000000 5 H 1.123984 2.154368 3.293065 2.178178 0.000000 6 H 1.126056 2.118702 3.274101 2.172125 1.799579 7 H 2.179232 3.296706 2.153977 1.123965 2.287591 8 H 2.169095 3.247150 2.118052 1.126157 2.905901 9 H 3.510678 3.808421 1.102274 2.204710 4.161496 10 H 2.214924 1.101580 3.805798 3.510648 2.505630 11 C 2.897893 2.402891 1.397217 2.492913 3.841391 12 H 3.991992 3.400864 2.179554 3.473291 4.937925 13 C 2.496612 1.396513 2.398405 2.884797 3.396158 14 H 3.474752 2.176749 3.396979 3.978947 4.316793 15 O 3.382191 3.751038 3.703626 3.362481 2.792620 16 C 3.190186 2.924554 2.159010 2.832495 3.395284 17 C 2.822257 2.177575 2.918299 3.179208 2.862405 18 H 4.058948 3.626289 2.423788 3.524210 4.418317 19 H 3.494852 2.417885 3.634814 4.045261 3.622594 20 C 2.943905 2.856247 3.755833 3.471452 2.399365 21 O 3.449097 3.387927 4.817585 4.304772 2.648642 22 C 3.500898 3.785423 2.809220 2.949452 3.340274 23 O 4.343513 4.844487 3.331039 3.462943 4.185343 6 7 8 9 10 6 H 0.000000 7 H 2.895935 0.000000 8 H 2.261352 1.802015 0.000000 9 H 4.225808 2.481088 2.592517 0.000000 10 H 2.604426 4.180062 4.212401 4.886950 0.000000 11 C 3.483915 3.396869 2.963999 2.180126 3.398475 12 H 4.512120 4.318241 3.802328 2.533936 4.306316 13 C 2.986728 3.838453 3.451342 3.405706 2.164639 14 H 3.823176 4.935660 4.477189 4.318573 2.507322 15 O 4.422447 2.771475 4.407586 4.078729 4.160014 16 C 4.279948 2.898451 3.884000 2.551528 3.664666 17 C 3.879529 3.394107 4.266065 3.663893 2.561010 18 H 5.084336 3.683021 4.445272 2.518033 4.391345 19 H 4.422515 4.414814 5.065051 4.418321 2.477803 20 C 3.965969 3.306372 4.559061 4.434893 2.994353 21 O 4.271459 4.131012 5.306050 5.567523 3.150599 22 C 4.585578 2.430283 3.971700 2.917415 4.481082 23 O 5.341817 2.697414 4.287250 3.044148 5.615832 11 12 13 14 15 11 C 0.000000 12 H 1.098905 0.000000 13 C 1.402739 2.173522 0.000000 14 H 2.172664 2.505401 1.099194 0.000000 15 O 4.549936 5.417366 4.564795 5.440577 0.000000 16 C 2.629107 3.262020 2.981226 3.764743 2.360089 17 C 2.999871 3.787066 2.649005 3.287260 2.360837 18 H 2.635408 2.888998 3.266208 3.872683 3.336347 19 H 3.302411 3.923249 2.659103 2.923101 3.338324 20 C 4.194695 5.102490 3.805652 4.525955 1.410046 21 O 5.174757 6.124024 4.547206 5.159102 2.232960 22 C 3.773419 4.480083 4.185688 5.093098 1.408938 23 O 4.496574 5.085825 5.153758 6.099369 2.233499 16 17 18 19 20 16 C 0.000000 17 C 1.410954 0.000000 18 H 1.092886 2.234002 0.000000 19 H 2.236293 1.092494 2.694582 0.000000 20 C 2.329660 1.487686 3.343498 2.246447 0.000000 21 O 3.538811 2.503542 4.533207 2.934188 1.220586 22 C 1.488709 2.331268 2.247219 3.346990 2.279543 23 O 2.503706 3.540058 2.934969 4.536694 3.406753 21 22 23 21 O 0.000000 22 C 3.405754 0.000000 23 O 4.436335 1.220523 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 0.970532 -0.794884 1.423061 2 6 0 1.395552 -1.357089 0.112776 3 6 0 1.345646 1.359573 0.156854 4 6 0 0.955235 0.727596 1.450553 5 1 0 -0.041220 -1.191897 1.709554 6 1 0 1.689300 -1.173241 2.202946 7 1 0 -0.058204 1.094861 1.768917 8 1 0 1.683805 1.087942 2.230018 9 1 0 1.163261 2.444122 0.082705 10 1 0 1.258367 -2.440576 -0.031152 11 6 0 2.302222 0.734419 -0.647111 12 1 0 2.906358 1.308143 -1.363667 13 6 0 2.322842 -0.667952 -0.671746 14 1 0 2.944386 -1.196572 -1.408272 15 8 0 -2.098573 0.000767 0.245458 16 6 0 -0.288444 0.706970 -1.094219 17 6 0 -0.291091 -0.703971 -1.099869 18 1 0 0.068470 1.349387 -1.903114 19 1 0 0.068179 -1.345190 -1.908142 20 6 0 -1.429570 -1.138760 -0.246619 21 8 0 -1.881392 -2.217095 0.103925 22 6 0 -1.426961 1.140767 -0.238735 23 8 0 -1.872344 2.219203 0.119435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209559 0.8799802 0.6741553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4364961013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.012766 -0.000976 -0.021158 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502015962069E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 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 -0.000081552 0.000706396 0.000132858 2 6 0.004052687 0.002907753 -0.000273461 3 6 0.001380775 -0.003018751 0.001404383 4 6 0.000170934 0.000507446 0.000071109 5 1 -0.000011874 -0.000408673 0.000148801 6 1 0.000061881 0.000164572 0.000094891 7 1 -0.000035967 -0.000018929 -0.000007611 8 1 -0.000103228 0.000106921 -0.000102316 9 1 0.000715343 -0.000092808 0.000192035 10 1 -0.001493332 -0.000677764 0.000095649 11 6 -0.001235968 -0.006705121 -0.001753985 12 1 -0.000346416 0.000329319 -0.000048592 13 6 -0.003235137 0.006132060 -0.000661682 14 1 -0.000212579 -0.000308130 -0.000091247 15 8 -0.000419587 -0.000186651 0.000906607 16 6 -0.000067344 0.000230556 -0.000133153 17 6 0.000399799 0.000300873 0.000800164 18 1 0.000005191 -0.000015692 0.000176794 19 1 0.000097230 0.000226839 -0.000106001 20 6 -0.000167398 -0.000160966 0.000021522 21 8 0.000368069 -0.000076961 -0.000457850 22 6 -0.000111864 -0.000170778 0.000107748 23 8 0.000270340 0.000228488 -0.000516665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705121 RMS 0.001443033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006445281 RMS 0.000703242 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 11 20 23 24 25 27 29 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 --- -0.09161 -0.00035 0.00261 0.00679 0.00772 Eigenvalues --- 0.01023 0.01152 0.01374 0.02007 0.02357 Eigenvalues --- 0.02605 0.02733 0.03017 0.03283 0.03564 Eigenvalues --- 0.03680 0.03728 0.03936 0.03980 0.04074 Eigenvalues --- 0.04296 0.04508 0.04592 0.05122 0.06270 Eigenvalues --- 0.06471 0.06991 0.07212 0.07310 0.07924 Eigenvalues --- 0.08732 0.09616 0.10381 0.10857 0.11714 Eigenvalues --- 0.12956 0.15067 0.16216 0.20029 0.26006 Eigenvalues --- 0.26616 0.29975 0.30503 0.31136 0.31170 Eigenvalues --- 0.31805 0.31971 0.32085 0.32297 0.33084 Eigenvalues --- 0.33336 0.33442 0.33904 0.35786 0.38086 Eigenvalues --- 0.38784 0.42631 0.47974 0.48558 0.52135 Eigenvalues --- 0.55609 1.10497 1.11400 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61836 0.55652 0.13941 -0.13493 -0.12235 D67 D73 D19 D43 A15 1 0.12069 0.11898 0.11486 -0.11344 -0.10166 RFO step: Lambda0=1.374701988D-05 Lambda=-6.28102412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09849870 RMS(Int)= 0.00359071 Iteration 2 RMS(Cart)= 0.00451577 RMS(Int)= 0.00140296 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00140295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81154 -0.00007 0.00000 0.00514 0.00572 2.81727 R2 2.87768 -0.00123 0.00000 0.00089 0.00165 2.87934 R3 2.12402 0.00008 0.00000 0.00075 0.00075 2.12477 R4 2.12794 0.00000 0.00000 -0.00114 -0.00114 2.12679 R5 2.08168 0.00033 0.00000 0.00039 0.00039 2.08208 R6 2.63903 -0.00248 0.00000 0.01021 0.00977 2.64880 R7 4.11502 -0.00072 0.00000 -0.08894 -0.08923 4.02579 R8 2.81910 -0.00109 0.00000 -0.00111 -0.00107 2.81803 R9 2.08300 -0.00023 0.00000 -0.00104 -0.00104 2.08196 R10 2.64036 -0.00278 0.00000 0.00309 0.00324 2.64360 R11 4.07994 -0.00056 0.00000 0.06694 0.06701 4.14695 R12 2.12399 0.00003 0.00000 0.00116 0.00116 2.12515 R13 2.12813 -0.00002 0.00000 -0.00104 -0.00104 2.12709 R14 2.07663 -0.00006 0.00000 -0.00061 -0.00061 2.07602 R15 2.65079 -0.00645 0.00000 0.00871 0.00839 2.65918 R16 2.07718 -0.00010 0.00000 -0.00086 -0.00086 2.07631 R17 2.66460 0.00009 0.00000 -0.00298 -0.00291 2.66169 R18 2.66251 0.00025 0.00000 0.00235 0.00259 2.66509 R19 2.66632 -0.00124 0.00000 0.00412 0.00339 2.66970 R20 2.06525 -0.00001 0.00000 -0.00103 -0.00103 2.06423 R21 2.81325 -0.00001 0.00000 -0.00460 -0.00453 2.80873 R22 2.06451 -0.00002 0.00000 0.00199 0.00199 2.06651 R23 2.81132 0.00003 0.00000 0.00149 0.00130 2.81262 R24 2.30657 0.00006 0.00000 -0.00036 -0.00036 2.30621 R25 2.30645 0.00016 0.00000 0.00016 0.00016 2.30662 A1 1.97857 -0.00043 0.00000 0.00873 0.00852 1.98708 A2 1.92639 -0.00003 0.00000 -0.00136 -0.00112 1.92527 A3 1.87615 0.00017 0.00000 -0.00419 -0.00435 1.87181 A4 1.91718 0.00053 0.00000 -0.01289 -0.01384 1.90334 A5 1.90693 -0.00014 0.00000 0.00782 0.00894 1.91587 A6 1.85392 -0.00010 0.00000 0.00189 0.00188 1.85580 A7 2.03886 -0.00081 0.00000 -0.01958 -0.02135 2.01751 A8 2.09204 -0.00027 0.00000 -0.00552 -0.00494 2.08710 A9 1.72727 0.00085 0.00000 0.05028 0.04820 1.77547 A10 2.08824 0.00095 0.00000 0.00334 0.00298 2.09121 A11 1.69691 -0.00011 0.00000 0.03501 0.03773 1.73465 A12 1.62428 -0.00034 0.00000 -0.02644 -0.02727 1.59701 A13 2.01734 -0.00022 0.00000 0.01735 0.01779 2.03513 A14 2.08130 0.00024 0.00000 0.00944 0.00984 2.09115 A15 1.74811 0.00113 0.00000 -0.04774 -0.04955 1.69856 A16 2.11158 -0.00006 0.00000 -0.02008 -0.02082 2.09076 A17 1.70439 -0.00041 0.00000 0.01912 0.02169 1.72608 A18 1.62032 -0.00059 0.00000 0.00987 0.00911 1.62943 A19 1.98806 -0.00102 0.00000 -0.00453 -0.00539 1.98267 A20 1.91863 0.00050 0.00000 -0.00599 -0.00656 1.91207 A21 1.90277 0.00014 0.00000 0.00799 0.00902 1.91179 A22 1.92110 0.00037 0.00000 -0.00279 -0.00267 1.91842 A23 1.87064 0.00025 0.00000 0.00988 0.01022 1.88086 A24 1.85743 -0.00020 0.00000 -0.00398 -0.00408 1.85336 A25 2.11529 -0.00095 0.00000 0.00038 0.00042 2.11571 A26 2.05723 0.00101 0.00000 0.00549 0.00548 2.06271 A27 2.09719 -0.00002 0.00000 -0.00582 -0.00602 2.09117 A28 2.06430 0.00049 0.00000 -0.00613 -0.00691 2.05739 A29 2.11130 -0.00065 0.00000 0.00023 0.00054 2.11184 A30 2.09540 0.00018 0.00000 0.00291 0.00300 2.09840 A31 1.88367 -0.00005 0.00000 0.00069 0.00030 1.88397 A32 1.88179 -0.00047 0.00000 -0.00632 -0.01255 1.86924 A33 1.57483 0.00029 0.00000 -0.06332 -0.06101 1.51382 A34 1.72922 0.00017 0.00000 0.06954 0.07241 1.80163 A35 2.19625 -0.00040 0.00000 0.01294 0.01284 2.20908 A36 1.86738 0.00028 0.00000 -0.00256 -0.00258 1.86480 A37 2.09878 0.00011 0.00000 -0.00488 -0.00435 2.09444 A38 1.87155 -0.00051 0.00000 0.01434 0.00787 1.87943 A39 1.55205 0.00025 0.00000 0.07888 0.08194 1.63399 A40 1.75757 0.00029 0.00000 -0.08146 -0.07890 1.67867 A41 2.20095 -0.00025 0.00000 -0.02247 -0.02339 2.17756 A42 1.86648 0.00025 0.00000 0.00160 0.00165 1.86813 A43 2.09955 -0.00002 0.00000 0.00873 0.00977 2.10931 A44 1.90398 -0.00021 0.00000 -0.00127 -0.00203 1.90194 A45 2.02429 0.00026 0.00000 0.00091 0.00128 2.02558 A46 2.35490 -0.00004 0.00000 0.00038 0.00076 2.35566 A47 1.90314 -0.00026 0.00000 0.00243 0.00189 1.90503 A48 2.02654 0.00024 0.00000 -0.00450 -0.00452 2.02203 A49 2.35347 0.00002 0.00000 0.00237 0.00229 2.35576 D1 -2.95839 -0.00036 0.00000 -0.05694 -0.05513 -3.01352 D2 0.56112 -0.00020 0.00000 0.00380 0.00425 0.56537 D3 -1.16328 -0.00024 0.00000 0.00592 0.00868 -1.15460 D4 -0.79931 0.00000 0.00000 -0.06851 -0.06795 -0.86726 D5 2.72020 0.00017 0.00000 -0.00776 -0.00857 2.71163 D6 0.99580 0.00012 0.00000 -0.00565 -0.00414 0.99166 D7 1.21544 -0.00003 0.00000 -0.06933 -0.06873 1.14672 D8 -1.54823 0.00013 0.00000 -0.00858 -0.00935 -1.55758 D9 3.01056 0.00008 0.00000 -0.00647 -0.00492 3.00564 D10 0.01690 -0.00008 0.00000 -0.00367 -0.00351 0.01339 D11 2.18211 0.00004 0.00000 -0.01536 -0.01596 2.16615 D12 -2.07123 0.00016 0.00000 -0.01893 -0.01942 -2.09064 D13 -2.14721 -0.00014 0.00000 0.00163 0.00240 -2.14481 D14 0.01800 -0.00002 0.00000 -0.01007 -0.01005 0.00796 D15 2.04785 0.00010 0.00000 -0.01364 -0.01350 2.03434 D16 2.10879 -0.00024 0.00000 0.00217 0.00293 2.11172 D17 -2.00918 -0.00012 0.00000 -0.00953 -0.00952 -2.01870 D18 0.02066 0.00000 0.00000 -0.01310 -0.01298 0.00768 D19 -0.59300 -0.00022 0.00000 -0.01649 -0.01685 -0.60985 D20 2.71563 -0.00034 0.00000 0.00364 0.00434 2.71998 D21 2.93720 0.00034 0.00000 0.05099 0.05038 2.98758 D22 -0.03735 0.00022 0.00000 0.07112 0.07157 0.03422 D23 1.19008 0.00052 0.00000 0.02536 0.02218 1.21226 D24 -1.78447 0.00040 0.00000 0.04549 0.04337 -1.74110 D25 1.10109 0.00035 0.00000 -0.16382 -0.16508 0.93601 D26 -2.95365 0.00007 0.00000 -0.15497 -0.15416 -3.10781 D27 -0.84775 0.00013 0.00000 -0.13695 -0.13802 -0.98578 D28 -3.11019 -0.00032 0.00000 -0.16381 -0.16379 3.00920 D29 -0.88175 -0.00060 0.00000 -0.15496 -0.15288 -1.03462 D30 1.22415 -0.00055 0.00000 -0.13694 -0.13674 1.08741 D31 -1.00871 0.00057 0.00000 -0.16034 -0.16103 -1.16975 D32 1.21973 0.00029 0.00000 -0.15149 -0.15011 1.06962 D33 -2.95756 0.00034 0.00000 -0.13348 -0.13398 -3.09153 D34 2.94793 0.00042 0.00000 0.00311 0.00193 2.94987 D35 0.78405 0.00023 0.00000 0.01655 0.01653 0.80058 D36 -1.22905 0.00014 0.00000 0.01725 0.01711 -1.21194 D37 -0.59040 0.00031 0.00000 0.01579 0.01542 -0.57497 D38 -2.75428 0.00011 0.00000 0.02923 0.03002 -2.72426 D39 1.51581 0.00002 0.00000 0.02993 0.03060 1.54641 D40 1.13906 0.00035 0.00000 0.00153 -0.00106 1.13801 D41 -1.02482 0.00016 0.00000 0.01497 0.01354 -1.01128 D42 -3.03792 0.00007 0.00000 0.01567 0.01412 -3.02380 D43 -2.70852 0.00051 0.00000 -0.03059 -0.03130 -2.73982 D44 0.60846 0.00024 0.00000 -0.03034 -0.02993 0.57854 D45 0.01442 0.00035 0.00000 -0.00806 -0.00813 0.00629 D46 -2.95178 0.00009 0.00000 -0.00781 -0.00676 -2.95854 D47 1.77162 -0.00050 0.00000 0.01730 0.01922 1.79083 D48 -1.19459 -0.00077 0.00000 0.01755 0.02059 -1.17400 D49 -1.03970 -0.00073 0.00000 -0.15911 -0.15790 -1.19759 D50 3.00870 -0.00030 0.00000 -0.14543 -0.14599 2.86271 D51 0.90175 -0.00049 0.00000 -0.13548 -0.13469 0.76706 D52 -3.09612 -0.00066 0.00000 -0.17071 -0.16964 3.01742 D53 0.95228 -0.00024 0.00000 -0.15703 -0.15774 0.79455 D54 -1.15467 -0.00042 0.00000 -0.14707 -0.14644 -1.30111 D55 1.06152 -0.00043 0.00000 -0.15482 -0.15351 0.90801 D56 -1.17327 -0.00001 0.00000 -0.14115 -0.14160 -1.31487 D57 3.00297 -0.00019 0.00000 -0.13119 -0.13031 2.87266 D58 -0.00747 0.00022 0.00000 0.03369 0.03372 0.02625 D59 2.96865 0.00025 0.00000 0.01350 0.01246 2.98111 D60 -2.97557 0.00005 0.00000 0.03331 0.03441 -2.94115 D61 0.00055 0.00009 0.00000 0.01312 0.01316 0.01371 D62 -0.01498 0.00023 0.00000 0.05699 0.05580 0.04083 D63 3.12233 0.00026 0.00000 0.06193 0.06028 -3.10057 D64 0.01409 -0.00024 0.00000 -0.04524 -0.04418 -0.03009 D65 -3.12005 -0.00025 0.00000 -0.07817 -0.07643 3.08670 D66 -0.02875 -0.00012 0.00000 0.17849 0.17877 0.15002 D67 -1.80287 0.00007 0.00000 0.07303 0.07532 -1.72754 D68 1.84435 0.00009 0.00000 0.09335 0.09406 1.93841 D69 1.78168 -0.00032 0.00000 0.09540 0.09379 1.87547 D70 0.00756 -0.00012 0.00000 -0.01006 -0.00966 -0.00209 D71 -2.62841 -0.00010 0.00000 0.01026 0.00908 -2.61932 D72 -1.87450 -0.00024 0.00000 0.10378 0.10335 -1.77115 D73 2.63457 -0.00005 0.00000 -0.00168 -0.00010 2.63447 D74 -0.00140 -0.00003 0.00000 0.01864 0.01864 0.01724 D75 -1.96064 0.00052 0.00000 -0.00405 -0.00003 -1.96067 D76 1.17151 0.00054 0.00000 0.03761 0.04096 1.21248 D77 -0.00775 0.00017 0.00000 0.01569 0.01499 0.00723 D78 3.12440 0.00018 0.00000 0.05736 0.05598 -3.10281 D79 2.65369 0.00005 0.00000 0.02975 0.02983 2.68352 D80 -0.49734 0.00006 0.00000 0.07142 0.07082 -0.42652 D81 1.96286 -0.00048 0.00000 -0.06389 -0.06796 1.89491 D82 -1.17328 -0.00052 0.00000 -0.07016 -0.07365 -1.24694 D83 0.01012 -0.00012 0.00000 -0.04719 -0.04650 -0.03638 D84 -3.12603 -0.00016 0.00000 -0.05346 -0.05220 3.10496 D85 -2.66110 -0.00001 0.00000 -0.01760 -0.01725 -2.67835 D86 0.48594 -0.00005 0.00000 -0.02387 -0.02294 0.46300 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.449212 0.001800 NO RMS Displacement 0.098531 0.001200 NO Predicted change in Energy=-5.063113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363674 1.283598 1.168471 2 6 0 0.054573 0.857051 0.997540 3 6 0 -0.278829 3.559145 1.070580 4 6 0 -1.550629 2.794896 1.219680 5 1 0 -2.000020 0.862808 0.342498 6 1 0 -1.738430 0.821055 2.123589 7 1 0 -2.282599 3.110692 0.426478 8 1 0 -2.011537 3.084007 2.205061 9 1 0 -0.371658 4.645555 0.912794 10 1 0 0.210632 -0.220785 0.830646 11 6 0 0.914087 3.029307 1.573800 12 1 0 1.765057 3.678026 1.822588 13 6 0 1.082014 1.632346 1.552519 14 1 0 2.057165 1.188633 1.796283 15 8 0 -1.597569 1.789655 -2.034147 16 6 0 0.171005 2.954090 -0.990307 17 6 0 0.490875 1.578390 -0.958920 18 1 0 0.878129 3.786329 -1.014058 19 1 0 1.507051 1.174375 -0.956459 20 6 0 -0.615456 0.857682 -1.645849 21 8 0 -0.840491 -0.307786 -1.929406 22 6 0 -1.142756 3.075324 -1.674752 23 8 0 -1.862898 4.005214 -2.001224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490833 0.000000 3 C 2.522813 2.723564 0.000000 4 C 1.523679 2.526116 1.491235 0.000000 5 H 1.124381 2.156494 3.280676 2.168955 0.000000 6 H 1.125450 2.117580 3.276645 2.179075 1.800683 7 H 2.175604 3.296572 2.151993 1.124579 2.267131 8 H 2.176170 3.268983 2.124873 1.125609 2.898792 9 H 3.514572 3.813347 1.101726 2.215646 4.157640 10 H 2.203573 1.101789 3.819032 3.513932 2.509870 11 C 2.898273 2.406145 1.398931 2.501035 3.834298 12 H 3.993759 3.400641 2.181082 3.483847 4.928684 13 C 2.500101 1.401684 2.407636 2.897087 3.399305 14 H 3.479268 2.181355 3.406293 3.991081 4.322083 15 O 3.250779 3.576374 3.809133 3.405893 2.582528 16 C 3.131470 2.891827 2.194469 2.805960 3.295934 17 C 2.837613 2.130358 2.938486 3.223961 2.900052 18 H 4.006591 3.647662 2.394969 3.445488 4.320991 19 H 3.573278 2.455300 3.603522 4.087918 3.752854 20 C 2.943065 2.726985 3.845804 3.583100 2.422926 21 O 3.521799 3.274905 4.926310 4.477463 2.806483 22 C 3.367938 3.673619 2.918441 2.936450 3.114390 23 O 4.207539 4.751864 3.484857 3.454939 3.922569 6 7 8 9 10 6 H 0.000000 7 H 2.901507 0.000000 8 H 2.280828 1.799318 0.000000 9 H 4.238028 2.498800 2.607218 0.000000 10 H 2.560464 4.180705 4.212921 4.901741 0.000000 11 C 3.494924 3.397319 2.993453 2.168485 3.407378 12 H 4.530707 4.319087 3.842110 2.515827 4.312877 13 C 2.989852 3.843709 3.478964 3.406147 2.171290 14 H 3.827373 4.940064 4.507092 4.316253 2.515670 15 O 4.271393 2.875601 4.451696 4.282929 3.939352 16 C 4.229909 2.837601 3.871788 2.603331 3.660228 17 C 3.878817 3.458242 4.305778 3.695237 2.553059 18 H 5.048174 3.538620 4.382482 2.452141 4.461552 19 H 4.488282 4.474738 5.101212 4.367235 2.611688 20 C 3.933329 3.485680 4.662089 4.577562 2.824631 21 O 4.302017 4.394981 5.474433 5.730051 2.954711 22 C 4.456900 2.390745 3.975903 3.123398 4.355802 23 O 5.212335 2.621079 4.308543 3.335466 5.493458 11 12 13 14 15 11 C 0.000000 12 H 1.098581 0.000000 13 C 1.407179 2.173544 0.000000 14 H 2.178119 2.506610 1.098737 0.000000 15 O 4.567542 5.454136 4.479853 5.328273 0.000000 16 C 2.670670 3.313226 3.007143 3.799937 2.360797 17 C 2.949397 3.710633 2.580636 3.193168 2.358462 18 H 2.696551 2.974043 3.356863 4.004518 3.340115 19 H 3.192897 3.749391 2.585607 2.807208 3.343448 20 C 4.173920 5.064706 3.702846 4.370436 1.408508 21 O 5.146570 6.062428 4.425374 4.951408 2.232352 22 C 3.845233 4.588029 4.176968 5.084012 1.410306 23 O 4.630857 5.281159 5.189614 6.141749 2.231633 16 17 18 19 20 16 C 0.000000 17 C 1.412746 0.000000 18 H 1.092342 2.242320 0.000000 19 H 2.225656 1.093548 2.687222 0.000000 20 C 2.333063 1.488375 3.347676 2.254016 0.000000 21 O 3.541872 2.504403 4.533574 2.941833 1.220393 22 C 1.486314 2.328513 2.241879 3.339315 2.279653 23 O 2.502713 3.537812 2.921581 4.523465 3.404315 21 22 23 21 O 0.000000 22 C 3.406118 0.000000 23 O 4.433107 1.220608 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 0.876867 -0.607904 1.504361 2 6 0 1.217471 -1.375827 0.272750 3 6 0 1.517477 1.317986 0.005979 4 6 0 1.053907 0.898538 1.359843 5 1 0 -0.180453 -0.824662 1.819519 6 1 0 1.538192 -0.991447 2.330305 7 1 0 0.088231 1.416885 1.611765 8 1 0 1.810317 1.262332 2.109840 9 1 0 1.483741 2.396842 -0.214772 10 1 0 0.981342 -2.451617 0.302054 11 6 0 2.370198 0.485047 -0.726200 12 1 0 3.016306 0.886746 -1.518705 13 6 0 2.228373 -0.907055 -0.577572 14 1 0 2.771368 -1.592558 -1.242751 15 8 0 -2.063144 0.048225 0.282315 16 6 0 -0.265300 0.687777 -1.107682 17 6 0 -0.296976 -0.724269 -1.076452 18 1 0 0.101133 1.312635 -1.925295 19 1 0 0.047609 -1.373766 -1.885935 20 6 0 -1.451506 -1.115756 -0.222602 21 8 0 -1.954458 -2.175194 0.115020 22 6 0 -1.385239 1.162721 -0.253697 23 8 0 -1.838575 2.255851 0.045367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204589 0.8822007 0.6753680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6437305278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 0.036989 0.000728 0.023564 Ang= 5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.492852883197E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 0.000002505 0.001600659 -0.000785720 2 6 0.005569186 0.004836717 0.004413459 3 6 0.004569143 -0.006475189 0.001152230 4 6 0.001706811 0.000472294 0.000093043 5 1 0.000257899 -0.001119703 0.000070336 6 1 -0.000093428 0.000847896 0.000336725 7 1 -0.000354279 0.000485033 0.000631051 8 1 0.000561186 -0.000350697 0.000248279 9 1 -0.000948636 -0.000531049 -0.000754874 10 1 0.000131308 -0.000545505 -0.001619827 11 6 -0.003645542 -0.011707133 -0.002770441 12 1 -0.000710031 0.000601278 0.000568985 13 6 -0.005934520 0.011841649 -0.002162741 14 1 -0.000428296 -0.000240952 0.000456446 15 8 -0.000202410 -0.000107046 -0.000601553 16 6 0.000405536 0.001565429 0.002744788 17 6 -0.000636032 0.000199879 -0.000522672 18 1 0.000745192 -0.000764301 -0.000677300 19 1 -0.000726657 -0.001236393 0.000480795 20 6 -0.000621645 0.000193077 -0.001149394 21 8 0.000261409 -0.000573126 0.000303212 22 6 0.000672064 0.000634226 -0.001308934 23 8 -0.000580762 0.000372956 0.000854109 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841649 RMS 0.002727786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012250509 RMS 0.001373771 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 12 24 25 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 --- -0.09207 -0.00163 0.00413 0.00688 0.00878 Eigenvalues --- 0.01016 0.01250 0.01455 0.02044 0.02337 Eigenvalues --- 0.02604 0.02709 0.03016 0.03291 0.03559 Eigenvalues --- 0.03675 0.03701 0.03934 0.03978 0.04068 Eigenvalues --- 0.04293 0.04499 0.04592 0.05152 0.06327 Eigenvalues --- 0.06455 0.07019 0.07207 0.07314 0.07947 Eigenvalues --- 0.08762 0.09615 0.10389 0.10831 0.11689 Eigenvalues --- 0.12911 0.15075 0.16130 0.20079 0.26008 Eigenvalues --- 0.26623 0.29978 0.30476 0.31106 0.31202 Eigenvalues --- 0.31800 0.31965 0.32081 0.32297 0.33093 Eigenvalues --- 0.33340 0.33437 0.33907 0.35773 0.38098 Eigenvalues --- 0.38811 0.42625 0.47813 0.48710 0.52214 Eigenvalues --- 0.55813 1.10497 1.11403 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D43 1 -0.60639 -0.56248 -0.14190 0.13619 0.12316 R6 D73 D19 D67 D37 1 0.11944 -0.11939 -0.11913 -0.11600 -0.10461 RFO step: Lambda0=2.357497023D-05 Lambda=-2.38224277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06083682 RMS(Int)= 0.00311320 Iteration 2 RMS(Cart)= 0.00329900 RMS(Int)= 0.00069456 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00069446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81727 -0.00094 0.00000 -0.00093 -0.00095 2.81631 R2 2.87934 -0.00319 0.00000 -0.01012 -0.01044 2.86890 R3 2.12477 0.00022 0.00000 0.00144 0.00144 2.12621 R4 2.12679 -0.00003 0.00000 0.00022 0.00022 2.12702 R5 2.08208 0.00080 0.00000 0.00496 0.00496 2.08704 R6 2.64880 -0.00491 0.00000 -0.02989 -0.02987 2.61893 R7 4.02579 -0.00026 0.00000 0.09777 0.09766 4.12346 R8 2.81803 -0.00330 0.00000 -0.01036 -0.01062 2.80741 R9 2.08196 -0.00034 0.00000 0.00114 0.00114 2.08310 R10 2.64360 -0.00582 0.00000 -0.01986 -0.01947 2.62412 R11 4.14695 -0.00121 0.00000 -0.04760 -0.04754 4.09940 R12 2.12515 -0.00008 0.00000 -0.00312 -0.00312 2.12203 R13 2.12709 -0.00010 0.00000 0.00310 0.00310 2.13019 R14 2.07602 -0.00007 0.00000 0.00350 0.00350 2.07952 R15 2.65918 -0.01225 0.00000 -0.04119 -0.04075 2.61843 R16 2.07631 -0.00018 0.00000 0.00261 0.00261 2.07892 R17 2.66169 0.00073 0.00000 0.00325 0.00320 2.66489 R18 2.66509 0.00085 0.00000 0.00341 0.00338 2.66847 R19 2.66970 -0.00139 0.00000 -0.00157 -0.00165 2.66805 R20 2.06423 -0.00009 0.00000 0.00087 0.00087 2.06510 R21 2.80873 0.00027 0.00000 0.00530 0.00534 2.81407 R22 2.06651 -0.00022 0.00000 -0.00401 -0.00401 2.06249 R23 2.81262 0.00077 0.00000 0.00295 0.00296 2.81558 R24 2.30621 0.00043 0.00000 0.00081 0.00081 2.30702 R25 2.30662 0.00040 0.00000 0.00031 0.00031 2.30692 A1 1.98708 -0.00095 0.00000 -0.00413 -0.00772 1.97937 A2 1.92527 -0.00017 0.00000 -0.01369 -0.01273 1.91254 A3 1.87181 0.00055 0.00000 0.01814 0.01943 1.89123 A4 1.90334 0.00128 0.00000 0.02287 0.02403 1.92737 A5 1.91587 -0.00056 0.00000 -0.01213 -0.01109 1.90478 A6 1.85580 -0.00013 0.00000 -0.01218 -0.01261 1.84319 A7 2.01751 -0.00045 0.00000 -0.00358 -0.00436 2.01315 A8 2.08710 -0.00073 0.00000 0.01130 0.01031 2.09741 A9 1.77547 0.00117 0.00000 -0.04823 -0.04895 1.72652 A10 2.09121 0.00116 0.00000 0.01553 0.01576 2.10697 A11 1.73465 -0.00103 0.00000 -0.02349 -0.02391 1.71074 A12 1.59701 -0.00003 0.00000 0.01934 0.01993 1.61694 A13 2.03513 -0.00097 0.00000 -0.01954 -0.01823 2.01690 A14 2.09115 0.00004 0.00000 -0.02432 -0.02660 2.06455 A15 1.69856 0.00207 0.00000 0.04708 0.04732 1.74588 A16 2.09076 0.00068 0.00000 0.03120 0.03147 2.12223 A17 1.72608 -0.00107 0.00000 -0.04125 -0.04131 1.68477 A18 1.62943 -0.00032 0.00000 0.02697 0.02799 1.65741 A19 1.98267 -0.00137 0.00000 -0.00944 -0.01364 1.96903 A20 1.91207 0.00103 0.00000 0.02121 0.02238 1.93445 A21 1.91179 -0.00011 0.00000 -0.01553 -0.01481 1.89698 A22 1.91842 0.00035 0.00000 0.01243 0.01391 1.93233 A23 1.88086 0.00038 0.00000 -0.01978 -0.01925 1.86161 A24 1.85336 -0.00024 0.00000 0.01166 0.01127 1.86463 A25 2.11571 -0.00161 0.00000 -0.02531 -0.02510 2.09062 A26 2.06271 0.00180 0.00000 -0.00060 -0.00115 2.06156 A27 2.09117 -0.00011 0.00000 0.02757 0.02791 2.11908 A28 2.05739 0.00095 0.00000 0.00804 0.00701 2.06439 A29 2.11184 -0.00069 0.00000 -0.02141 -0.02123 2.09061 A30 2.09840 -0.00018 0.00000 0.01929 0.01961 2.11800 A31 1.88397 -0.00013 0.00000 0.00069 0.00046 1.88443 A32 1.86924 -0.00109 0.00000 0.01488 0.01470 1.88394 A33 1.51382 0.00077 0.00000 0.02192 0.02209 1.53591 A34 1.80163 0.00042 0.00000 0.00055 0.00073 1.80236 A35 2.20908 -0.00064 0.00000 -0.01621 -0.01627 2.19282 A36 1.86480 0.00060 0.00000 -0.00256 -0.00303 1.86177 A37 2.09444 -0.00005 0.00000 -0.00111 -0.00140 2.09304 A38 1.87943 -0.00113 0.00000 -0.02953 -0.03001 1.84942 A39 1.63399 -0.00053 0.00000 -0.05363 -0.05287 1.58112 A40 1.67867 0.00159 0.00000 0.04636 0.04671 1.72538 A41 2.17756 0.00017 0.00000 0.02801 0.02672 2.20428 A42 1.86813 0.00020 0.00000 0.00434 0.00439 1.87252 A43 2.10931 -0.00027 0.00000 -0.00941 -0.00924 2.10007 A44 1.90194 -0.00030 0.00000 -0.00270 -0.00283 1.89912 A45 2.02558 0.00074 0.00000 0.01018 0.01023 2.03581 A46 2.35566 -0.00043 0.00000 -0.00748 -0.00743 2.34824 A47 1.90503 -0.00037 0.00000 0.00070 0.00060 1.90563 A48 2.02203 0.00041 0.00000 0.00400 0.00399 2.02602 A49 2.35576 -0.00004 0.00000 -0.00430 -0.00430 2.35146 D1 -3.01352 -0.00017 0.00000 -0.05416 -0.05413 -3.06765 D2 0.56537 -0.00042 0.00000 -0.11276 -0.11293 0.45244 D3 -1.15460 -0.00088 0.00000 -0.10987 -0.10956 -1.26416 D4 -0.86726 0.00069 0.00000 -0.03762 -0.03796 -0.90522 D5 2.71163 0.00044 0.00000 -0.09623 -0.09676 2.61487 D6 0.99166 -0.00002 0.00000 -0.09333 -0.09339 0.89827 D7 1.14672 0.00075 0.00000 -0.04907 -0.04889 1.09783 D8 -1.55758 0.00050 0.00000 -0.10768 -0.10769 -1.66527 D9 3.00564 0.00005 0.00000 -0.10478 -0.10432 2.90131 D10 0.01339 0.00005 0.00000 0.16309 0.16267 0.17606 D11 2.16615 0.00032 0.00000 0.18861 0.18807 2.35422 D12 -2.09064 0.00055 0.00000 0.20587 0.20583 -1.88481 D13 -2.14481 -0.00003 0.00000 0.16645 0.16655 -1.97826 D14 0.00796 0.00024 0.00000 0.19197 0.19194 0.19990 D15 2.03434 0.00047 0.00000 0.20923 0.20970 2.24405 D16 2.11172 -0.00029 0.00000 0.17486 0.17444 2.28615 D17 -2.01870 -0.00002 0.00000 0.20038 0.19983 -1.81887 D18 0.00768 0.00022 0.00000 0.21765 0.21759 0.22528 D19 -0.60985 -0.00025 0.00000 0.01551 0.01612 -0.59373 D20 2.71998 -0.00070 0.00000 -0.02212 -0.02142 2.69856 D21 2.98758 -0.00009 0.00000 -0.04075 -0.04074 2.94684 D22 0.03422 -0.00053 0.00000 -0.07838 -0.07828 -0.04406 D23 1.21226 0.00096 0.00000 -0.02715 -0.02725 1.18501 D24 -1.74110 0.00052 0.00000 -0.06478 -0.06479 -1.80589 D25 0.93601 0.00119 0.00000 0.02783 0.02582 0.96183 D26 -3.10781 0.00077 0.00000 0.02438 0.02433 -3.08349 D27 -0.98578 0.00063 0.00000 0.01244 0.01134 -0.97444 D28 3.00920 0.00073 0.00000 0.00173 0.00109 3.01029 D29 -1.03462 0.00031 0.00000 -0.00173 -0.00040 -1.03503 D30 1.08741 0.00017 0.00000 -0.01366 -0.01339 1.07402 D31 -1.16975 0.00177 0.00000 0.01860 0.01796 -1.15179 D32 1.06962 0.00135 0.00000 0.01515 0.01646 1.08608 D33 -3.09153 0.00121 0.00000 0.00321 0.00347 -3.08806 D34 2.94987 0.00056 0.00000 -0.11195 -0.11244 2.83742 D35 0.80058 -0.00008 0.00000 -0.14231 -0.14247 0.65811 D36 -1.21194 -0.00019 0.00000 -0.15175 -0.15233 -1.36427 D37 -0.57497 0.00004 0.00000 -0.13998 -0.13970 -0.71467 D38 -2.72426 -0.00060 0.00000 -0.17034 -0.16972 -2.89398 D39 1.54641 -0.00071 0.00000 -0.17978 -0.17958 1.36683 D40 1.13801 0.00091 0.00000 -0.08541 -0.08564 1.05236 D41 -1.01128 0.00027 0.00000 -0.11577 -0.11567 -1.12695 D42 -3.02380 0.00016 0.00000 -0.12520 -0.12553 3.13386 D43 -2.73982 0.00145 0.00000 0.06449 0.06415 -2.67567 D44 0.57854 0.00093 0.00000 0.05093 0.05038 0.62892 D45 0.00629 0.00054 0.00000 0.02392 0.02326 0.02955 D46 -2.95854 0.00002 0.00000 0.01036 0.00949 -2.94905 D47 1.79083 -0.00078 0.00000 -0.00232 -0.00194 1.78889 D48 -1.17400 -0.00130 0.00000 -0.01588 -0.01571 -1.18971 D49 -1.19759 -0.00078 0.00000 0.00465 0.00531 -1.19229 D50 2.86271 -0.00020 0.00000 0.01185 0.01197 2.87468 D51 0.76706 -0.00035 0.00000 0.00772 0.00792 0.77498 D52 3.01742 -0.00005 0.00000 0.02280 0.02326 3.04068 D53 0.79455 0.00054 0.00000 0.03001 0.02992 0.82446 D54 -1.30111 0.00039 0.00000 0.02588 0.02587 -1.27523 D55 0.90801 -0.00050 0.00000 -0.00837 -0.00767 0.90034 D56 -1.31487 0.00009 0.00000 -0.00116 -0.00101 -1.31588 D57 2.87266 -0.00007 0.00000 -0.00529 -0.00506 2.86761 D58 0.02625 0.00000 0.00000 0.01277 0.01261 0.03885 D59 2.98111 0.00038 0.00000 0.04553 0.04616 3.02727 D60 -2.94115 -0.00035 0.00000 0.00488 0.00420 -2.93695 D61 0.01371 0.00004 0.00000 0.03765 0.03775 0.05147 D62 0.04083 -0.00021 0.00000 -0.01626 -0.01622 0.02460 D63 -3.10057 -0.00041 0.00000 -0.02237 -0.02230 -3.12287 D64 -0.03009 0.00029 0.00000 0.03504 0.03503 0.00494 D65 3.08670 0.00052 0.00000 0.04851 0.04867 3.13537 D66 0.15002 -0.00103 0.00000 -0.00619 -0.00611 0.14391 D67 -1.72754 0.00052 0.00000 0.07451 0.07533 -1.65221 D68 1.93841 0.00040 0.00000 0.03600 0.03595 1.97436 D69 1.87547 -0.00116 0.00000 0.02764 0.02738 1.90285 D70 -0.00209 0.00038 0.00000 0.10834 0.10882 0.10673 D71 -2.61932 0.00026 0.00000 0.06982 0.06944 -2.54988 D72 -1.77115 -0.00129 0.00000 -0.01216 -0.01201 -1.78316 D73 2.63447 0.00025 0.00000 0.06854 0.06944 2.70391 D74 0.01724 0.00014 0.00000 0.03002 0.03006 0.04730 D75 -1.96067 0.00055 0.00000 -0.05690 -0.05655 -2.01722 D76 1.21248 0.00024 0.00000 -0.07422 -0.07399 1.13848 D77 0.00723 -0.00026 0.00000 -0.04109 -0.04105 -0.03381 D78 -3.10281 -0.00057 0.00000 -0.05841 -0.05849 3.12189 D79 2.68352 -0.00060 0.00000 -0.08294 -0.08285 2.60067 D80 -0.42652 -0.00090 0.00000 -0.10027 -0.10029 -0.52681 D81 1.89491 -0.00054 0.00000 -0.02317 -0.02327 1.87164 D82 -1.24694 -0.00028 0.00000 -0.01541 -0.01565 -1.26259 D83 -0.03638 0.00004 0.00000 -0.00962 -0.00971 -0.04609 D84 3.10496 0.00029 0.00000 -0.00186 -0.00209 3.10287 D85 -2.67835 -0.00023 0.00000 -0.05965 -0.05897 -2.73732 D86 0.46300 0.00003 0.00000 -0.05188 -0.05135 0.41165 Item Value Threshold Converged? Maximum Force 0.012251 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.306141 0.001800 NO RMS Displacement 0.061672 0.001200 NO Predicted change in Energy=-2.036105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363474 1.304378 1.138107 2 6 0 0.059888 0.873303 1.041681 3 6 0 -0.265802 3.550681 1.036510 4 6 0 -1.530854 2.807522 1.269787 5 1 0 -1.934398 0.922188 0.247086 6 1 0 -1.826293 0.801820 2.032612 7 1 0 -2.341920 3.180298 0.588481 8 1 0 -1.855064 3.043951 2.323199 9 1 0 -0.378452 4.626360 0.823537 10 1 0 0.216292 -0.206651 0.871477 11 6 0 0.908827 3.033032 1.566196 12 1 0 1.743420 3.708188 1.808223 13 6 0 1.063477 1.656278 1.589786 14 1 0 2.012140 1.192036 1.897634 15 8 0 -1.584629 1.775738 -2.091751 16 6 0 0.161490 2.939296 -1.000531 17 6 0 0.486708 1.565499 -0.983162 18 1 0 0.877909 3.762583 -1.056755 19 1 0 1.490227 1.139761 -0.929308 20 6 0 -0.598621 0.844403 -1.705661 21 8 0 -0.798710 -0.321488 -2.007443 22 6 0 -1.159915 3.056982 -1.676974 23 8 0 -1.908203 3.983446 -1.945327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490330 0.000000 3 C 2.502215 2.697120 0.000000 4 C 1.518156 2.514696 1.485617 0.000000 5 H 1.125141 2.147311 3.211912 2.182487 0.000000 6 H 1.125569 2.131838 3.314149 2.166109 1.792841 7 H 2.185982 3.360996 2.155964 1.122928 2.319845 8 H 2.161531 3.165603 2.106679 1.127248 2.969582 9 H 3.479193 3.784860 1.102331 2.198941 4.058836 10 H 2.202263 1.104415 3.791727 3.506624 2.507909 11 C 2.887015 2.379127 1.388626 2.467946 3.778841 12 H 3.984991 3.385033 2.158083 3.438311 4.870862 13 C 2.493579 1.385879 2.379466 2.856276 3.365856 14 H 3.461831 2.155351 3.390244 3.944210 4.286291 15 O 3.271555 3.652016 3.830894 3.516733 2.514169 16 C 3.093904 2.906764 2.169310 2.834737 3.165125 17 C 2.826860 2.182040 2.930238 3.269396 2.790898 18 H 3.985472 3.663405 2.394731 3.482396 4.204393 19 H 3.527735 2.449830 3.572200 4.091989 3.627575 20 C 2.980536 2.825306 3.867068 3.684588 2.367186 21 O 3.585649 3.385538 4.954123 4.589877 2.814146 22 C 3.322309 3.694247 2.899340 2.980474 2.976437 23 O 4.120885 4.740104 3.431635 3.444146 3.765456 6 7 8 9 10 6 H 0.000000 7 H 2.829937 0.000000 8 H 2.261066 1.806894 0.000000 9 H 4.264412 2.449807 2.633132 0.000000 10 H 2.556834 4.253934 4.118789 4.869704 0.000000 11 C 3.560440 3.397789 2.865705 2.178836 3.384935 12 H 4.608707 4.296096 3.695335 2.512964 4.305297 13 C 3.045811 3.862897 3.313821 3.389348 2.168916 14 H 3.860577 4.962348 4.308823 4.320092 2.496877 15 O 4.244678 3.119282 4.601444 4.252037 3.994234 16 C 4.209517 2.974912 3.889038 2.542626 3.661202 17 C 3.876605 3.616458 4.312973 3.658078 2.579404 18 H 5.061918 3.662398 4.405640 2.420755 4.462134 19 H 4.459426 4.599220 5.039416 4.326754 2.584292 20 C 3.934931 3.709256 4.759031 4.555054 2.900076 21 O 4.317382 4.624155 5.585384 5.715966 3.054766 22 C 4.392134 2.558246 4.060146 3.053881 4.363468 23 O 5.094453 2.693202 4.371016 3.228016 5.477661 11 12 13 14 15 11 C 0.000000 12 H 1.100436 0.000000 13 C 1.385613 2.172642 0.000000 14 H 2.171731 2.532040 1.100115 0.000000 15 O 4.602031 5.479058 4.536568 5.403022 0.000000 16 C 2.674955 3.314030 3.028110 3.857095 2.365071 17 C 2.971710 3.736612 2.638363 3.281067 2.358730 18 H 2.722696 2.993354 3.387497 4.077083 3.329094 19 H 3.185913 3.762313 2.606672 2.875192 3.348206 20 C 4.215157 5.102333 3.779111 4.463257 1.410199 21 O 5.190316 6.104099 4.507699 5.043933 2.241235 22 C 3.846872 4.582578 4.192513 5.130086 1.412094 23 O 4.601058 5.243973 5.171422 6.158685 2.236094 16 17 18 19 20 16 C 0.000000 17 C 1.411873 0.000000 18 H 1.092804 2.232853 0.000000 19 H 2.238066 1.091423 2.696363 0.000000 20 C 2.337424 1.489941 3.334216 2.247943 0.000000 21 O 3.545217 2.502433 4.516027 2.921790 1.220823 22 C 1.489140 2.327502 2.243942 3.355294 2.282845 23 O 2.503302 3.536641 2.932706 4.546226 3.409697 21 22 23 21 O 0.000000 22 C 3.413757 0.000000 23 O 4.446042 1.220771 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 0.853695 -0.570183 1.498912 2 6 0 1.222683 -1.395897 0.314376 3 6 0 1.543507 1.254631 -0.068025 4 6 0 1.162474 0.906023 1.324937 5 1 0 -0.235971 -0.718107 1.737006 6 1 0 1.414806 -0.961681 2.392663 7 1 0 0.301019 1.537766 1.671008 8 1 0 2.043482 1.170026 1.976715 9 1 0 1.486561 2.325597 -0.322824 10 1 0 0.945229 -2.463055 0.377030 11 6 0 2.377434 0.385702 -0.759264 12 1 0 3.021240 0.770577 -1.564461 13 6 0 2.226810 -0.974598 -0.542886 14 1 0 2.783072 -1.713912 -1.138067 15 8 0 -2.099625 0.119926 0.272239 16 6 0 -0.260061 0.655888 -1.114235 17 6 0 -0.352486 -0.751548 -1.051259 18 1 0 0.092151 1.233106 -1.972714 19 1 0 -0.001383 -1.456526 -1.806863 20 6 0 -1.535939 -1.080251 -0.207862 21 8 0 -2.080374 -2.117137 0.136909 22 6 0 -1.349276 1.194494 -0.253391 23 8 0 -1.717906 2.313541 0.066187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286587 0.8691340 0.6669182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9757831128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.010794 -0.004354 0.017870 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487256527492E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9990 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 -0.002275661 -0.003590147 -0.001888087 2 6 -0.008566716 -0.008835650 -0.003369686 3 6 -0.007115191 0.006146607 -0.004061179 4 6 -0.003405858 -0.000419827 0.000639040 5 1 -0.000933863 0.000665832 0.000525992 6 1 0.001204886 -0.000088114 0.000666211 7 1 0.000447770 -0.000960601 -0.000786082 8 1 -0.001358003 0.000640589 -0.000379389 9 1 0.001406066 0.000201802 0.000756175 10 1 0.000335609 0.001151751 -0.000276988 11 6 0.007161182 0.013640132 0.000836682 12 1 0.001142523 -0.001439150 0.000590903 13 6 0.009173133 -0.009118371 0.004466696 14 1 0.001486020 0.001440376 -0.000475611 15 8 0.000967166 0.000369376 0.000274527 16 6 0.001881696 -0.003697724 -0.000310745 17 6 -0.001616345 0.001359065 -0.000370533 18 1 0.000092993 0.000386433 0.000889208 19 1 0.000510067 0.000119258 -0.000171409 20 6 0.000244494 0.001585002 0.002894670 21 8 -0.000460949 0.002091820 -0.000272604 22 6 -0.000711201 -0.000309497 -0.000539827 23 8 0.000390181 -0.001338962 0.000362037 ------------------------------------------------------------------- Cartesian Forces: Max 0.013640132 RMS 0.003382977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011545632 RMS 0.001788757 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 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 --- -0.09221 0.00116 0.00333 0.00690 0.00865 Eigenvalues --- 0.01024 0.01278 0.01452 0.02049 0.02342 Eigenvalues --- 0.02632 0.02717 0.03045 0.03310 0.03576 Eigenvalues --- 0.03667 0.03720 0.03935 0.03989 0.04092 Eigenvalues --- 0.04297 0.04513 0.04596 0.05164 0.06330 Eigenvalues --- 0.06443 0.07022 0.07213 0.07306 0.07969 Eigenvalues --- 0.08768 0.09639 0.10359 0.10852 0.11707 Eigenvalues --- 0.12944 0.15096 0.16154 0.20103 0.26009 Eigenvalues --- 0.26642 0.29922 0.30481 0.31143 0.31246 Eigenvalues --- 0.31800 0.31968 0.32084 0.32296 0.33114 Eigenvalues --- 0.33336 0.33447 0.33911 0.35716 0.38034 Eigenvalues --- 0.38835 0.42640 0.47871 0.48768 0.52610 Eigenvalues --- 0.56096 1.10497 1.11415 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D43 1 -0.60912 -0.56076 -0.14207 0.13484 0.12283 D73 R6 D19 D67 D37 1 -0.12058 0.11995 -0.11901 -0.11733 -0.10585 RFO step: Lambda0=6.903782634D-06 Lambda=-2.49741387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05108103 RMS(Int)= 0.00100926 Iteration 2 RMS(Cart)= 0.00131729 RMS(Int)= 0.00028561 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00028561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81631 0.00243 0.00000 -0.00043 -0.00045 2.81587 R2 2.86890 0.00434 0.00000 0.00828 0.00841 2.87731 R3 2.12621 -0.00017 0.00000 -0.00104 -0.00104 2.12517 R4 2.12702 0.00007 0.00000 0.00030 0.00030 2.12731 R5 2.08704 -0.00104 0.00000 -0.00449 -0.00449 2.08255 R6 2.61893 0.01055 0.00000 0.01910 0.01930 2.63824 R7 4.12346 -0.00027 0.00000 0.01102 0.01110 4.13456 R8 2.80741 0.00601 0.00000 0.00806 0.00818 2.81559 R9 2.08310 -0.00009 0.00000 -0.00125 -0.00125 2.08186 R10 2.62412 0.00832 0.00000 0.01658 0.01638 2.64051 R11 4.09940 -0.00072 0.00000 -0.02633 -0.02651 4.07289 R12 2.12203 -0.00017 0.00000 0.00006 0.00006 2.12208 R13 2.13019 0.00017 0.00000 -0.00137 -0.00137 2.12882 R14 2.07952 0.00011 0.00000 -0.00240 -0.00240 2.07712 R15 2.61843 0.01155 0.00000 0.02745 0.02746 2.64589 R16 2.07892 0.00054 0.00000 -0.00026 -0.00026 2.07866 R17 2.66489 -0.00197 0.00000 -0.00066 -0.00060 2.66429 R18 2.66847 -0.00267 0.00000 -0.00697 -0.00696 2.66151 R19 2.66805 -0.00062 0.00000 -0.00756 -0.00774 2.66032 R20 2.06510 0.00031 0.00000 0.00090 0.00090 2.06600 R21 2.81407 0.00000 0.00000 0.00210 0.00205 2.81612 R22 2.06249 0.00041 0.00000 0.00126 0.00126 2.06375 R23 2.81558 -0.00218 0.00000 -0.00740 -0.00738 2.80820 R24 2.30702 -0.00185 0.00000 -0.00090 -0.00090 2.30612 R25 2.30692 -0.00133 0.00000 -0.00071 -0.00071 2.30622 A1 1.97937 0.00091 0.00000 0.00378 0.00318 1.98255 A2 1.91254 0.00047 0.00000 0.00619 0.00633 1.91887 A3 1.89123 -0.00086 0.00000 -0.01037 -0.01012 1.88112 A4 1.92737 -0.00150 0.00000 -0.00792 -0.00784 1.91954 A5 1.90478 0.00063 0.00000 0.00000 0.00026 1.90505 A6 1.84319 0.00032 0.00000 0.00857 0.00850 1.85169 A7 2.01315 0.00001 0.00000 0.00271 0.00285 2.01600 A8 2.09741 0.00128 0.00000 0.00665 0.00666 2.10407 A9 1.72652 -0.00100 0.00000 0.00497 0.00467 1.73119 A10 2.10697 -0.00090 0.00000 -0.00410 -0.00430 2.10267 A11 1.71074 0.00104 0.00000 -0.00058 -0.00030 1.71044 A12 1.61694 -0.00102 0.00000 -0.01765 -0.01780 1.59915 A13 2.01690 0.00112 0.00000 0.01828 0.01834 2.03524 A14 2.06455 0.00111 0.00000 0.01476 0.01472 2.07927 A15 1.74588 -0.00157 0.00000 0.01591 0.01563 1.76152 A16 2.12223 -0.00186 0.00000 -0.02608 -0.02625 2.09598 A17 1.68477 0.00104 0.00000 0.00212 0.00194 1.68671 A18 1.65741 -0.00044 0.00000 -0.03432 -0.03455 1.62286 A19 1.96903 0.00085 0.00000 0.00701 0.00644 1.97546 A20 1.93445 -0.00135 0.00000 -0.01114 -0.01113 1.92332 A21 1.89698 0.00054 0.00000 0.00537 0.00565 1.90263 A22 1.93233 0.00023 0.00000 -0.00147 -0.00121 1.93112 A23 1.86161 -0.00027 0.00000 0.00397 0.00400 1.86561 A24 1.86463 0.00001 0.00000 -0.00350 -0.00357 1.86106 A25 2.09062 0.00291 0.00000 0.02795 0.02817 2.11879 A26 2.06156 -0.00201 0.00000 -0.00401 -0.00439 2.05717 A27 2.11908 -0.00094 0.00000 -0.02418 -0.02403 2.09505 A28 2.06439 -0.00159 0.00000 -0.00321 -0.00327 2.06112 A29 2.09061 0.00258 0.00000 0.02635 0.02621 2.11682 A30 2.11800 -0.00107 0.00000 -0.02613 -0.02617 2.09184 A31 1.88443 -0.00057 0.00000 -0.00242 -0.00242 1.88201 A32 1.88394 0.00159 0.00000 0.01112 0.00990 1.89384 A33 1.53591 -0.00071 0.00000 0.01362 0.01413 1.55003 A34 1.80236 -0.00122 0.00000 -0.05161 -0.05137 1.75098 A35 2.19282 0.00076 0.00000 0.00789 0.00774 2.20056 A36 1.86177 -0.00053 0.00000 0.00373 0.00386 1.86563 A37 2.09304 -0.00004 0.00000 0.00042 0.00021 2.09325 A38 1.84942 0.00172 0.00000 0.00702 0.00597 1.85539 A39 1.58112 -0.00013 0.00000 -0.01504 -0.01485 1.56626 A40 1.72538 -0.00165 0.00000 0.00255 0.00330 1.72868 A41 2.20428 0.00016 0.00000 0.00032 0.00061 2.20489 A42 1.87252 -0.00072 0.00000 -0.00357 -0.00370 1.86882 A43 2.10007 0.00057 0.00000 0.00698 0.00688 2.10695 A44 1.89912 0.00135 0.00000 0.00509 0.00508 1.90419 A45 2.03581 -0.00190 0.00000 -0.01128 -0.01129 2.02452 A46 2.34824 0.00055 0.00000 0.00625 0.00623 2.35447 A47 1.90563 0.00047 0.00000 -0.00198 -0.00211 1.90352 A48 2.02602 -0.00076 0.00000 0.00096 0.00097 2.02699 A49 2.35146 0.00029 0.00000 0.00121 0.00121 2.35267 D1 -3.06765 0.00109 0.00000 0.03929 0.03947 -3.02818 D2 0.45244 0.00025 0.00000 0.02577 0.02578 0.47822 D3 -1.26416 0.00176 0.00000 0.04197 0.04237 -1.22179 D4 -0.90522 0.00015 0.00000 0.03638 0.03636 -0.86886 D5 2.61487 -0.00070 0.00000 0.02286 0.02266 2.63753 D6 0.89827 0.00081 0.00000 0.03907 0.03926 0.93753 D7 1.09783 0.00031 0.00000 0.04417 0.04423 1.14205 D8 -1.66527 -0.00054 0.00000 0.03066 0.03053 -1.63474 D9 2.90131 0.00097 0.00000 0.04686 0.04713 2.94844 D10 0.17606 -0.00021 0.00000 -0.05259 -0.05272 0.12335 D11 2.35422 -0.00030 0.00000 -0.05790 -0.05812 2.29611 D12 -1.88481 -0.00075 0.00000 -0.06533 -0.06547 -1.95028 D13 -1.97826 -0.00035 0.00000 -0.05743 -0.05734 -2.03560 D14 0.19990 -0.00044 0.00000 -0.06273 -0.06274 0.13716 D15 2.24405 -0.00088 0.00000 -0.07016 -0.07009 2.17395 D16 2.28615 -0.00025 0.00000 -0.06331 -0.06332 2.22283 D17 -1.81887 -0.00035 0.00000 -0.06861 -0.06872 -1.88759 D18 0.22528 -0.00079 0.00000 -0.07604 -0.07607 0.14920 D19 -0.59373 0.00049 0.00000 0.01438 0.01432 -0.57941 D20 2.69856 0.00119 0.00000 0.03874 0.03916 2.73772 D21 2.94684 -0.00063 0.00000 -0.00151 -0.00177 2.94507 D22 -0.04406 0.00007 0.00000 0.02285 0.02307 -0.02099 D23 1.18501 -0.00108 0.00000 0.01067 0.01006 1.19507 D24 -1.80589 -0.00038 0.00000 0.03503 0.03489 -1.77099 D25 0.96183 -0.00043 0.00000 0.05492 0.05460 1.01644 D26 -3.08349 0.00009 0.00000 0.05134 0.05113 -3.03235 D27 -0.97444 0.00047 0.00000 0.05589 0.05570 -0.91874 D28 3.01029 -0.00041 0.00000 0.05879 0.05862 3.06891 D29 -1.03503 0.00012 0.00000 0.05521 0.05515 -0.97988 D30 1.07402 0.00050 0.00000 0.05976 0.05971 1.13374 D31 -1.15179 -0.00137 0.00000 0.05111 0.05086 -1.10093 D32 1.08608 -0.00085 0.00000 0.04753 0.04739 1.13347 D33 -3.08806 -0.00047 0.00000 0.05207 0.05196 -3.03610 D34 2.83742 -0.00057 0.00000 0.03855 0.03826 2.87568 D35 0.65811 0.00039 0.00000 0.04913 0.04906 0.70717 D36 -1.36427 0.00042 0.00000 0.05180 0.05166 -1.31260 D37 -0.71467 -0.00013 0.00000 0.04918 0.04916 -0.66551 D38 -2.89398 0.00083 0.00000 0.05976 0.05997 -2.83402 D39 1.36683 0.00085 0.00000 0.06243 0.06257 1.42939 D40 1.05236 -0.00124 0.00000 0.02251 0.02201 1.07438 D41 -1.12695 -0.00029 0.00000 0.03309 0.03282 -1.09413 D42 3.13386 -0.00026 0.00000 0.03576 0.03542 -3.11391 D43 -2.67567 -0.00128 0.00000 -0.01880 -0.01889 -2.69455 D44 0.62892 -0.00096 0.00000 -0.01485 -0.01481 0.61411 D45 0.02955 -0.00003 0.00000 0.00415 0.00378 0.03333 D46 -2.94905 0.00029 0.00000 0.00810 0.00786 -2.94120 D47 1.78889 0.00054 0.00000 -0.02075 -0.01998 1.76891 D48 -1.18971 0.00086 0.00000 -0.01681 -0.01590 -1.20561 D49 -1.19229 0.00150 0.00000 0.07026 0.07054 -1.12175 D50 2.87468 0.00064 0.00000 0.05443 0.05451 2.92920 D51 0.77498 0.00097 0.00000 0.05558 0.05572 0.83070 D52 3.04068 0.00042 0.00000 0.04719 0.04730 3.08798 D53 0.82446 -0.00045 0.00000 0.03136 0.03128 0.85574 D54 -1.27523 -0.00011 0.00000 0.03251 0.03248 -1.24275 D55 0.90034 0.00222 0.00000 0.08004 0.07991 0.98025 D56 -1.31588 0.00136 0.00000 0.06421 0.06388 -1.25199 D57 2.86761 0.00170 0.00000 0.06536 0.06509 2.93270 D58 0.03885 -0.00017 0.00000 -0.01881 -0.01880 0.02005 D59 3.02727 -0.00056 0.00000 -0.03879 -0.03856 2.98871 D60 -2.93695 -0.00022 0.00000 -0.01994 -0.01988 -2.95683 D61 0.05147 -0.00061 0.00000 -0.03993 -0.03964 0.01183 D62 0.02460 0.00006 0.00000 -0.00500 -0.00523 0.01938 D63 -3.12287 0.00040 0.00000 0.00276 0.00235 -3.12052 D64 0.00494 -0.00010 0.00000 -0.00494 -0.00472 0.00022 D65 3.13537 0.00001 0.00000 0.00942 0.00972 -3.13809 D66 0.14391 0.00037 0.00000 -0.07248 -0.07307 0.07084 D67 -1.65221 -0.00093 0.00000 -0.05846 -0.05857 -1.71078 D68 1.97436 -0.00106 0.00000 -0.06819 -0.06843 1.90594 D69 1.90285 0.00105 0.00000 -0.04208 -0.04261 1.86024 D70 0.10673 -0.00025 0.00000 -0.02807 -0.02811 0.07862 D71 -2.54988 -0.00038 0.00000 -0.03779 -0.03796 -2.58784 D72 -1.78316 0.00131 0.00000 -0.02027 -0.02063 -1.80378 D73 2.70391 0.00001 0.00000 -0.00625 -0.00613 2.69778 D74 0.04730 -0.00012 0.00000 -0.01598 -0.01598 0.03132 D75 -2.01722 -0.00092 0.00000 0.02172 0.02247 -1.99476 D76 1.13848 -0.00104 0.00000 0.00358 0.00420 1.14268 D77 -0.03381 0.00012 0.00000 0.01335 0.01325 -0.02056 D78 3.12189 0.00000 0.00000 -0.00479 -0.00501 3.11688 D79 2.60067 0.00068 0.00000 0.03638 0.03633 2.63700 D80 -0.52681 0.00056 0.00000 0.01824 0.01807 -0.50874 D81 1.87164 0.00104 0.00000 0.02113 0.02039 1.89202 D82 -1.26259 0.00062 0.00000 0.01148 0.01086 -1.25172 D83 -0.04609 0.00002 0.00000 0.01353 0.01367 -0.03242 D84 3.10287 -0.00040 0.00000 0.00387 0.00415 3.10702 D85 -2.73732 0.00000 0.00000 0.00646 0.00634 -2.73098 D86 0.41165 -0.00042 0.00000 -0.00319 -0.00318 0.40846 Item Value Threshold Converged? Maximum Force 0.011546 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.192465 0.001800 NO RMS Displacement 0.051161 0.001200 NO Predicted change in Energy=-1.454906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358121 1.264392 1.163369 2 6 0 0.071449 0.857929 1.056163 3 6 0 -0.303051 3.542455 1.015438 4 6 0 -1.559298 2.771959 1.234813 5 1 0 -1.943466 0.838955 0.302508 6 1 0 -1.781362 0.790873 2.092834 7 1 0 -2.352373 3.092200 0.507137 8 1 0 -1.934981 3.043829 2.261458 9 1 0 -0.414659 4.616452 0.796912 10 1 0 0.248006 -0.217143 0.890221 11 6 0 0.894618 3.056291 1.546163 12 1 0 1.730496 3.729280 1.783989 13 6 0 1.080930 1.668960 1.577944 14 1 0 2.062199 1.254415 1.852201 15 8 0 -1.590738 1.847189 -2.069600 16 6 0 0.206061 2.932051 -0.987923 17 6 0 0.480229 1.551260 -0.978328 18 1 0 0.946908 3.735401 -1.020007 19 1 0 1.468167 1.088095 -0.932346 20 6 0 -0.641343 0.878780 -1.684125 21 8 0 -0.900558 -0.274625 -1.986960 22 6 0 -1.110713 3.107396 -1.663297 23 8 0 -1.824356 4.063215 -1.921157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490093 0.000000 3 C 2.514881 2.710828 0.000000 4 C 1.522608 2.520866 1.489948 0.000000 5 H 1.124592 2.151334 3.241627 2.180203 0.000000 6 H 1.125725 2.124169 3.304147 2.170303 1.798292 7 H 2.181756 3.341902 2.158894 1.122958 2.299172 8 H 2.169093 3.202602 2.112909 1.126522 2.949412 9 H 3.501531 3.798685 1.101671 2.214522 4.105018 10 H 2.202090 1.102038 3.801831 3.509961 2.502659 11 C 2.903837 2.398020 1.397296 2.489877 3.810246 12 H 4.000050 3.395118 2.181946 3.469986 4.903750 13 C 2.506895 1.396094 2.396205 2.881866 3.385649 14 H 3.489009 2.180359 3.395543 3.974840 4.315033 15 O 3.293305 3.675853 3.748270 3.431520 2.601510 16 C 3.139396 2.915199 2.155283 2.843004 3.265996 17 C 2.837022 2.187913 2.924635 3.247733 2.832352 18 H 4.023205 3.654689 2.396386 3.506209 4.300315 19 H 3.522926 2.440894 3.599300 4.086260 3.636781 20 C 2.961535 2.831552 3.807526 3.598190 2.375673 21 O 3.535889 3.389406 4.893006 4.482793 2.751251 22 C 3.383477 3.721971 2.831469 2.951743 3.115075 23 O 4.191072 4.767847 3.348007 3.420196 3.918511 6 7 8 9 10 6 H 0.000000 7 H 2.852471 0.000000 8 H 2.264475 1.803940 0.000000 9 H 4.264076 2.482348 2.632378 0.000000 10 H 2.565290 4.226165 4.156881 4.879699 0.000000 11 C 3.548498 3.409372 2.918635 2.170181 3.400549 12 H 4.589419 4.325048 3.759460 2.522516 4.309391 13 C 3.037905 3.867791 3.384254 3.396249 2.173502 14 H 3.878884 4.967404 4.398516 4.307175 2.526298 15 O 4.298604 2.961370 4.506497 4.155583 4.050061 16 C 4.245651 2.967564 3.892946 2.531430 3.666961 17 C 3.889090 3.550315 4.307808 3.653451 2.583148 18 H 5.079713 3.692037 4.421715 2.435428 4.445226 19 H 4.449663 4.548085 5.060306 4.357140 2.552291 20 C 3.946238 3.553658 4.682795 4.491896 2.935856 21 O 4.307647 4.434387 5.489191 5.648776 3.098496 22 C 4.463695 2.500547 4.010880 2.968901 4.406714 23 O 5.179015 2.668011 4.306466 3.111465 5.524490 11 12 13 14 15 11 C 0.000000 12 H 1.099167 0.000000 13 C 1.400146 2.170094 0.000000 14 H 2.168793 2.497927 1.099979 0.000000 15 O 4.551117 5.424298 4.524838 5.392204 0.000000 16 C 2.628905 3.262357 2.990730 3.784973 2.361236 17 C 2.968146 3.733274 2.628540 3.256170 2.359524 18 H 2.655024 2.911432 3.322271 3.955849 3.332663 19 H 3.216483 3.797782 2.605554 2.852059 3.350593 20 C 4.187541 5.077282 3.772494 4.467197 1.409879 21 O 5.176931 6.097028 4.518004 5.084786 2.232773 22 C 3.784786 4.510321 4.168698 5.085238 1.408413 23 O 4.519848 5.145541 5.139733 6.101877 2.233245 16 17 18 19 20 16 C 0.000000 17 C 1.407779 0.000000 18 H 1.093278 2.233830 0.000000 19 H 2.235212 1.092089 2.699560 0.000000 20 C 2.327813 1.486036 3.335248 2.249227 0.000000 21 O 3.536304 2.501553 4.519783 2.929177 1.220345 22 C 1.490225 2.328484 2.245444 3.355963 2.277602 23 O 2.504606 3.536941 2.932480 4.546405 3.405339 21 22 23 21 O 0.000000 22 C 3.403966 0.000000 23 O 4.435604 1.220397 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 0.882253 -0.663729 1.488218 2 6 0 1.278274 -1.399207 0.254275 3 6 0 1.459294 1.295479 0.020856 4 6 0 1.073570 0.843428 1.387169 5 1 0 -0.186194 -0.898866 1.748674 6 1 0 1.504996 -1.058851 2.338705 7 1 0 0.147592 1.375898 1.733687 8 1 0 1.903850 1.155356 2.081710 9 1 0 1.361647 2.372670 -0.188438 10 1 0 1.049500 -2.477231 0.250300 11 6 0 2.338295 0.512426 -0.731887 12 1 0 2.967156 0.952729 -1.518548 13 6 0 2.251779 -0.878852 -0.600475 14 1 0 2.823087 -1.529496 -1.278872 15 8 0 -2.081747 0.091424 0.267439 16 6 0 -0.257636 0.663546 -1.118466 17 6 0 -0.329812 -0.741731 -1.075667 18 1 0 0.105763 1.264393 -1.956428 19 1 0 0.028973 -1.431666 -1.842427 20 6 0 -1.495760 -1.093032 -0.223929 21 8 0 -2.027424 -2.135885 0.121086 22 6 0 -1.356403 1.180099 -0.254376 23 8 0 -1.737016 2.290023 0.081141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204661 0.8795797 0.6755720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5092066268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.016866 0.001958 -0.011899 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498974936041E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 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 0.000518847 0.000347383 0.000080262 2 6 0.002659743 0.001806969 0.001536702 3 6 0.003558322 -0.000422252 0.001773767 4 6 0.001324884 -0.000446406 0.000107673 5 1 -0.000396180 -0.000071919 0.000480097 6 1 0.000429552 0.000115294 0.000242494 7 1 0.000497062 -0.000034246 -0.000679194 8 1 -0.000582648 0.000183756 -0.000265443 9 1 -0.001212658 0.000319151 0.000688468 10 1 0.000475998 -0.000007894 -0.000255746 11 6 -0.002285056 -0.003405405 -0.000466973 12 1 -0.000624156 0.000558972 -0.000341780 13 6 -0.003380679 0.001621836 -0.000891397 14 1 -0.000909864 -0.000809571 -0.000286188 15 8 -0.000212639 0.000067886 -0.000103998 16 6 -0.000257971 0.002375975 -0.001615706 17 6 0.000360916 -0.001015677 0.000435502 18 1 0.000336379 -0.000252394 0.000078711 19 1 -0.000016604 0.000036231 -0.000571693 20 6 -0.000402812 -0.001106783 0.000110696 21 8 -0.000004793 -0.000627474 -0.000031008 22 6 0.000118681 0.000396591 0.000351328 23 8 0.000005678 0.000369977 -0.000376573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558322 RMS 0.001090661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839028 RMS 0.000578956 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 25 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 --- -0.09250 -0.00160 0.00410 0.00699 0.00877 Eigenvalues --- 0.01072 0.01267 0.01458 0.02083 0.02347 Eigenvalues --- 0.02630 0.02746 0.03072 0.03412 0.03625 Eigenvalues --- 0.03673 0.03792 0.03952 0.03982 0.04090 Eigenvalues --- 0.04287 0.04512 0.04601 0.05132 0.06348 Eigenvalues --- 0.06503 0.07115 0.07213 0.07371 0.07977 Eigenvalues --- 0.08806 0.09681 0.10376 0.10862 0.11697 Eigenvalues --- 0.12926 0.15104 0.16162 0.20110 0.26012 Eigenvalues --- 0.26654 0.29959 0.30490 0.31154 0.31292 Eigenvalues --- 0.31800 0.31967 0.32096 0.32297 0.33156 Eigenvalues --- 0.33337 0.33464 0.33913 0.35755 0.38068 Eigenvalues --- 0.38876 0.42654 0.48001 0.48932 0.52864 Eigenvalues --- 0.56567 1.10497 1.11432 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D43 1 -0.60741 -0.56025 -0.14282 0.13536 0.12394 R6 D19 D73 D67 D37 1 0.12141 -0.12057 -0.11990 -0.11469 -0.10873 RFO step: Lambda0=1.456027938D-05 Lambda=-2.73041587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10546410 RMS(Int)= 0.00447800 Iteration 2 RMS(Cart)= 0.00581932 RMS(Int)= 0.00101467 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00101462 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81587 -0.00082 0.00000 -0.00472 -0.00515 2.81072 R2 2.87731 -0.00083 0.00000 -0.00263 -0.00354 2.87377 R3 2.12517 -0.00013 0.00000 -0.00256 -0.00256 2.12261 R4 2.12731 -0.00001 0.00000 0.00134 0.00134 2.12865 R5 2.08255 0.00012 0.00000 0.00101 0.00101 2.08356 R6 2.63824 -0.00384 0.00000 -0.01579 -0.01512 2.62311 R7 4.13456 0.00024 0.00000 -0.05280 -0.05342 4.08114 R8 2.81559 -0.00117 0.00000 0.00398 0.00368 2.81927 R9 2.08186 0.00030 0.00000 0.00469 0.00469 2.08655 R10 2.64051 -0.00283 0.00000 -0.01456 -0.01367 2.62683 R11 4.07289 0.00106 0.00000 0.02911 0.02930 4.10220 R12 2.12208 0.00008 0.00000 0.00388 0.00388 2.12596 R13 2.12882 0.00000 0.00000 -0.00066 -0.00066 2.12816 R14 2.07712 -0.00021 0.00000 0.00060 0.00060 2.07773 R15 2.64589 -0.00190 0.00000 -0.02215 -0.02053 2.62536 R16 2.07866 -0.00058 0.00000 -0.00232 -0.00232 2.07634 R17 2.66429 0.00091 0.00000 0.00235 0.00252 2.66680 R18 2.66151 0.00100 0.00000 0.00542 0.00548 2.66699 R19 2.66032 0.00115 0.00000 0.02356 0.02269 2.68301 R20 2.06600 0.00004 0.00000 -0.00213 -0.00213 2.06387 R21 2.81612 -0.00006 0.00000 -0.00633 -0.00646 2.80966 R22 2.06375 -0.00005 0.00000 0.00099 0.00099 2.06474 R23 2.80820 0.00068 0.00000 0.00667 0.00672 2.81492 R24 2.30612 0.00060 0.00000 0.00109 0.00109 2.30721 R25 2.30622 0.00037 0.00000 0.00091 0.00091 2.30713 A1 1.98255 -0.00033 0.00000 -0.00847 -0.01239 1.97016 A2 1.91887 0.00021 0.00000 0.01601 0.01707 1.93594 A3 1.88112 0.00005 0.00000 -0.01031 -0.00898 1.87214 A4 1.91954 0.00018 0.00000 -0.00292 -0.00180 1.91774 A5 1.90505 -0.00001 0.00000 0.00440 0.00555 1.91060 A6 1.85169 -0.00007 0.00000 0.00175 0.00119 1.85288 A7 2.01600 0.00025 0.00000 0.02131 0.02138 2.03738 A8 2.10407 -0.00052 0.00000 -0.01931 -0.02022 2.08385 A9 1.73119 0.00013 0.00000 -0.00143 -0.00204 1.72915 A10 2.10267 0.00020 0.00000 -0.01096 -0.01019 2.09247 A11 1.71044 -0.00037 0.00000 -0.01476 -0.01336 1.69707 A12 1.59915 0.00038 0.00000 0.03794 0.03711 1.63625 A13 2.03524 -0.00034 0.00000 -0.04612 -0.04548 1.98976 A14 2.07927 -0.00077 0.00000 0.00196 0.00087 2.08013 A15 1.76152 -0.00002 0.00000 -0.02260 -0.02274 1.73878 A16 2.09598 0.00098 0.00000 0.03821 0.03860 2.13458 A17 1.68671 0.00002 0.00000 0.04105 0.04130 1.72801 A18 1.62286 0.00038 0.00000 -0.00056 -0.00162 1.62124 A19 1.97546 0.00024 0.00000 0.02142 0.01764 1.99310 A20 1.92332 0.00019 0.00000 -0.00674 -0.00587 1.91745 A21 1.90263 -0.00025 0.00000 0.00126 0.00245 1.90508 A22 1.93112 -0.00027 0.00000 -0.01693 -0.01548 1.91565 A23 1.86561 0.00000 0.00000 0.00680 0.00751 1.87311 A24 1.86106 0.00007 0.00000 -0.00672 -0.00726 1.85380 A25 2.11879 -0.00116 0.00000 -0.03679 -0.03611 2.08268 A26 2.05717 0.00047 0.00000 0.00544 0.00406 2.06123 A27 2.09505 0.00069 0.00000 0.03062 0.03124 2.12629 A28 2.06112 0.00088 0.00000 0.01248 0.01088 2.07200 A29 2.11682 -0.00155 0.00000 -0.04675 -0.04596 2.07086 A30 2.09184 0.00069 0.00000 0.03551 0.03620 2.12804 A31 1.88201 0.00059 0.00000 0.00662 0.00640 1.88841 A32 1.89384 -0.00075 0.00000 -0.03372 -0.03743 1.85640 A33 1.55003 0.00048 0.00000 0.04811 0.04940 1.59943 A34 1.75098 0.00031 0.00000 -0.02582 -0.02459 1.72639 A35 2.20056 -0.00029 0.00000 -0.01867 -0.01837 2.18219 A36 1.86563 0.00009 0.00000 -0.00245 -0.00255 1.86308 A37 2.09325 0.00019 0.00000 0.02555 0.02555 2.11880 A38 1.85539 -0.00013 0.00000 0.03772 0.03372 1.88911 A39 1.56626 0.00019 0.00000 -0.00740 -0.00538 1.56088 A40 1.72868 -0.00008 0.00000 0.02853 0.02979 1.75847 A41 2.20489 -0.00030 0.00000 -0.01480 -0.01521 2.18968 A42 1.86882 0.00034 0.00000 0.00077 0.00044 1.86927 A43 2.10695 -0.00005 0.00000 -0.01307 -0.01386 2.09309 A44 1.90419 -0.00074 0.00000 -0.00519 -0.00539 1.89880 A45 2.02452 0.00057 0.00000 0.00632 0.00640 2.03092 A46 2.35447 0.00017 0.00000 -0.00115 -0.00109 2.35338 A47 1.90352 -0.00027 0.00000 0.00175 0.00128 1.90479 A48 2.02699 0.00022 0.00000 -0.00209 -0.00186 2.02513 A49 2.35267 0.00006 0.00000 0.00036 0.00059 2.35326 D1 -3.02818 -0.00009 0.00000 0.09564 0.09589 -2.93229 D2 0.47822 0.00003 0.00000 0.12347 0.12298 0.60120 D3 -1.22179 -0.00038 0.00000 0.08400 0.08543 -1.13636 D4 -0.86886 0.00006 0.00000 0.09793 0.09749 -0.77137 D5 2.63753 0.00018 0.00000 0.12576 0.12458 2.76211 D6 0.93753 -0.00023 0.00000 0.08629 0.08703 1.02455 D7 1.14205 0.00011 0.00000 0.10273 0.10285 1.24490 D8 -1.63474 0.00023 0.00000 0.13056 0.12994 -1.50480 D9 2.94844 -0.00018 0.00000 0.09109 0.09238 3.04083 D10 0.12335 -0.00017 0.00000 -0.16141 -0.16176 -0.03841 D11 2.29611 -0.00019 0.00000 -0.17304 -0.17371 2.12240 D12 -1.95028 -0.00015 0.00000 -0.18427 -0.18437 -2.13465 D13 -2.03560 -0.00033 0.00000 -0.17400 -0.17373 -2.20933 D14 0.13716 -0.00036 0.00000 -0.18563 -0.18567 -0.04851 D15 2.17395 -0.00031 0.00000 -0.19686 -0.19634 1.97761 D16 2.22283 -0.00034 0.00000 -0.17700 -0.17734 2.04550 D17 -1.88759 -0.00036 0.00000 -0.18862 -0.18928 -2.07688 D18 0.14920 -0.00032 0.00000 -0.19986 -0.19995 -0.05075 D19 -0.57941 -0.00012 0.00000 -0.02294 -0.02275 -0.60215 D20 2.73772 -0.00029 0.00000 -0.03477 -0.03383 2.70388 D21 2.94507 0.00001 0.00000 -0.00028 -0.00125 2.94382 D22 -0.02099 -0.00016 0.00000 -0.01212 -0.01234 -0.03333 D23 1.19507 0.00019 0.00000 -0.00444 -0.00634 1.18873 D24 -1.77099 0.00002 0.00000 -0.01627 -0.01743 -1.78842 D25 1.01644 0.00025 0.00000 0.12182 0.12213 1.13857 D26 -3.03235 -0.00003 0.00000 0.11174 0.11153 -2.92082 D27 -0.91874 -0.00005 0.00000 0.09968 0.09917 -0.81957 D28 3.06891 0.00045 0.00000 0.13990 0.14049 -3.07378 D29 -0.97988 0.00017 0.00000 0.12981 0.12990 -0.84998 D30 1.13374 0.00015 0.00000 0.11776 0.11753 1.25127 D31 -1.10093 0.00068 0.00000 0.13389 0.13514 -0.96578 D32 1.13347 0.00040 0.00000 0.12381 0.12455 1.25802 D33 -3.03610 0.00038 0.00000 0.11176 0.11218 -2.92392 D34 2.87568 0.00049 0.00000 0.12568 0.12522 3.00090 D35 0.70717 0.00027 0.00000 0.13169 0.13194 0.83912 D36 -1.31260 0.00033 0.00000 0.14461 0.14436 -1.16824 D37 -0.66551 0.00038 0.00000 0.11880 0.11891 -0.54660 D38 -2.83402 0.00015 0.00000 0.12481 0.12563 -2.70838 D39 1.42939 0.00021 0.00000 0.13774 0.13805 1.56744 D40 1.07438 0.00059 0.00000 0.10519 0.10371 1.17809 D41 -1.09413 0.00037 0.00000 0.11119 0.11043 -0.98370 D42 -3.11391 0.00042 0.00000 0.12412 0.12285 -2.99106 D43 -2.69455 0.00010 0.00000 -0.01509 -0.01530 -2.70985 D44 0.61411 0.00001 0.00000 -0.01326 -0.01311 0.60100 D45 0.03333 -0.00035 0.00000 -0.04210 -0.04248 -0.00915 D46 -2.94120 -0.00044 0.00000 -0.04027 -0.04029 -2.98148 D47 1.76891 0.00005 0.00000 0.01111 0.01187 1.78079 D48 -1.20561 -0.00004 0.00000 0.01294 0.01406 -1.19155 D49 -1.12175 -0.00013 0.00000 0.11021 0.10970 -1.01204 D50 2.92920 0.00017 0.00000 0.11865 0.11900 3.04819 D51 0.83070 -0.00015 0.00000 0.08515 0.08566 0.91636 D52 3.08798 0.00023 0.00000 0.15218 0.15157 -3.04364 D53 0.85574 0.00052 0.00000 0.16062 0.16086 1.01660 D54 -1.24275 0.00021 0.00000 0.12712 0.12752 -1.11523 D55 0.98025 -0.00083 0.00000 0.10816 0.10644 1.08668 D56 -1.25199 -0.00054 0.00000 0.11660 0.11573 -1.13626 D57 2.93270 -0.00085 0.00000 0.08310 0.08239 3.01509 D58 0.02005 -0.00009 0.00000 -0.03770 -0.03795 -0.01790 D59 2.98871 -0.00015 0.00000 -0.03457 -0.03510 2.95361 D60 -2.95683 0.00000 0.00000 -0.02922 -0.02894 -2.98577 D61 0.01183 -0.00006 0.00000 -0.02609 -0.02609 -0.01426 D62 0.01938 -0.00011 0.00000 -0.00084 -0.00177 0.01760 D63 -3.12052 0.00000 0.00000 0.00974 0.00850 -3.11202 D64 0.00022 0.00003 0.00000 -0.02830 -0.02768 -0.02746 D65 -3.13809 0.00005 0.00000 -0.03177 -0.03079 3.11430 D66 0.07084 -0.00003 0.00000 -0.13848 -0.13840 -0.06756 D67 -1.71078 -0.00005 0.00000 -0.15266 -0.15131 -1.86209 D68 1.90594 -0.00004 0.00000 -0.09137 -0.09076 1.81518 D69 1.86024 -0.00015 0.00000 -0.11130 -0.11230 1.74795 D70 0.07862 -0.00017 0.00000 -0.12548 -0.12521 -0.04659 D71 -2.58784 -0.00016 0.00000 -0.06419 -0.06465 -2.65250 D72 -1.80378 -0.00010 0.00000 -0.09378 -0.09450 -1.89829 D73 2.69778 -0.00012 0.00000 -0.10796 -0.10742 2.59036 D74 0.03132 -0.00011 0.00000 -0.04667 -0.04686 -0.01555 D75 -1.99476 0.00073 0.00000 0.09622 0.09863 -1.89613 D76 1.14268 0.00071 0.00000 0.10060 0.10257 1.24525 D77 -0.02056 0.00006 0.00000 0.04795 0.04748 0.02692 D78 3.11688 0.00003 0.00000 0.05233 0.05143 -3.11488 D79 2.63700 -0.00006 0.00000 0.04906 0.04920 2.68620 D80 -0.50874 -0.00009 0.00000 0.05343 0.05314 -0.45560 D81 1.89202 0.00008 0.00000 0.08331 0.08061 1.97263 D82 -1.25172 -0.00005 0.00000 0.06990 0.06764 -1.18408 D83 -0.03242 0.00015 0.00000 0.03119 0.03175 -0.00067 D84 3.10702 0.00002 0.00000 0.01778 0.01878 3.12580 D85 -2.73098 0.00025 0.00000 0.08920 0.08904 -2.64194 D86 0.40846 0.00012 0.00000 0.07579 0.07607 0.48454 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.435536 0.001800 NO RMS Displacement 0.105258 0.001200 NO Predicted change in Energy=-2.617192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304522 1.198658 1.218626 2 6 0 0.133283 0.853205 1.058478 3 6 0 -0.330362 3.523949 1.013202 4 6 0 -1.562529 2.696328 1.163403 5 1 0 -1.931242 0.674460 0.447846 6 1 0 -1.635539 0.797249 2.217700 7 1 0 -2.281446 2.929868 0.330175 8 1 0 -2.069350 3.019311 2.115810 9 1 0 -0.528007 4.595165 0.832677 10 1 0 0.371711 -0.209069 0.884139 11 6 0 0.861678 3.071532 1.566944 12 1 0 1.643651 3.798495 1.829452 13 6 0 1.100133 1.702914 1.578088 14 1 0 2.083490 1.286505 1.836668 15 8 0 -1.628410 1.979881 -2.046349 16 6 0 0.254433 2.943091 -0.995017 17 6 0 0.423035 1.533560 -0.970618 18 1 0 1.067955 3.671733 -1.002671 19 1 0 1.381227 1.009234 -0.998065 20 6 0 -0.769167 0.938217 -1.636280 21 8 0 -1.131034 -0.197992 -1.898457 22 6 0 -1.030089 3.208850 -1.694992 23 8 0 -1.644859 4.214462 -2.013352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487369 0.000000 3 C 2.529459 2.711068 0.000000 4 C 1.520734 2.506769 1.491896 0.000000 5 H 1.123238 2.160343 3.316931 2.176217 0.000000 6 H 1.126433 2.115576 3.254104 2.173333 1.798583 7 H 2.177341 3.267089 2.150858 1.125012 2.285467 8 H 2.169027 3.265204 2.120020 1.126173 2.880886 9 H 3.505452 3.806646 1.104155 2.187510 4.181996 10 H 2.214347 1.102573 3.800655 3.501515 2.504908 11 C 2.884684 2.389575 1.390061 2.486042 3.846912 12 H 3.977937 3.398580 2.153687 3.455139 4.944521 13 C 2.483113 1.388092 2.383606 2.872039 3.394760 14 H 3.445042 2.143977 3.392776 3.966654 4.292027 15 O 3.372725 3.743382 3.664686 3.289399 2.831403 16 C 3.220807 2.932429 2.170788 2.832140 3.464926 17 C 2.808808 2.159646 2.909432 3.138239 2.879708 18 H 4.083982 3.614699 2.457819 3.544396 4.481387 19 H 3.487528 2.410618 3.646714 4.022926 3.629763 20 C 2.916320 2.843125 3.728044 3.399794 2.400743 21 O 3.420078 3.383337 4.792877 4.235358 2.628049 22 C 3.550402 3.805798 2.814822 2.952388 3.439036 23 O 4.433575 4.888351 3.371163 3.521829 4.321010 6 7 8 9 10 6 H 0.000000 7 H 2.920276 0.000000 8 H 2.266304 1.800411 0.000000 9 H 4.191549 2.469873 2.550585 0.000000 10 H 2.611535 4.147173 4.230630 4.888027 0.000000 11 C 3.439758 3.380665 2.982432 2.189025 3.386536 12 H 4.462209 4.290540 3.804669 2.518798 4.309527 13 C 2.951819 3.807595 3.473855 3.401705 2.160518 14 H 3.770376 4.901309 4.508505 4.333030 2.464597 15 O 4.425018 2.641363 4.312588 4.042201 4.168902 16 C 4.300951 2.861292 3.883686 2.584961 3.671660 17 C 3.865910 3.309979 4.236211 3.678285 2.545489 18 H 5.093362 3.680399 4.471383 2.601600 4.370976 19 H 4.414404 4.343758 5.063903 4.455973 2.458877 20 C 3.952675 3.181290 4.483259 4.418956 2.995059 21 O 4.264713 4.009209 5.229322 5.549512 3.162468 22 C 4.635898 2.396878 3.954517 2.926272 4.505456 23 O 5.438679 2.747279 4.319555 3.080938 5.659473 11 12 13 14 15 11 C 0.000000 12 H 1.099486 0.000000 13 C 1.389280 2.179463 0.000000 14 H 2.179884 2.550217 1.098750 0.000000 15 O 4.521961 5.388467 4.545129 5.416345 0.000000 16 C 2.636074 3.261789 2.978945 3.756083 2.361815 17 C 2.999498 3.802661 2.642545 3.270933 2.358989 18 H 2.646832 2.892822 3.246168 3.844798 3.349927 19 H 3.332008 3.980415 2.682680 2.933558 3.331512 20 C 4.179872 5.100410 3.796209 4.507807 1.411212 21 O 5.164270 6.129282 4.547297 5.146654 2.238836 22 C 3.773310 4.462990 4.185540 5.085510 1.411313 23 O 4.517471 5.074887 5.171199 6.107059 2.234884 16 17 18 19 20 16 C 0.000000 17 C 1.419788 0.000000 18 H 1.092153 2.233547 0.000000 19 H 2.238186 1.092613 2.680870 0.000000 20 C 2.340618 1.489592 3.353892 2.244227 0.000000 21 O 3.549947 2.504853 4.540128 2.929088 1.220924 22 C 1.486806 2.332999 2.257291 3.337434 2.286330 23 O 2.502140 3.542698 2.945402 4.523438 3.412155 21 22 23 21 O 0.000000 22 C 3.414405 0.000000 23 O 4.443756 1.220880 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 1.017124 -0.841276 1.384448 2 6 0 1.445891 -1.316693 0.041911 3 6 0 1.298800 1.384735 0.216673 4 6 0 0.908219 0.673226 1.468454 5 1 0 0.041996 -1.311506 1.683902 6 1 0 1.781691 -1.204507 2.127652 7 1 0 -0.137887 0.965550 1.761471 8 1 0 1.581118 1.047023 2.290493 9 1 0 1.086847 2.468260 0.231059 10 1 0 1.350837 -2.397320 -0.155258 11 6 0 2.275725 0.829727 -0.601773 12 1 0 2.856483 1.484498 -1.267254 13 6 0 2.340447 -0.554772 -0.697038 14 1 0 2.964078 -1.056924 -1.449486 15 8 0 -2.070584 -0.055186 0.278373 16 6 0 -0.314041 0.740185 -1.085487 17 6 0 -0.266949 -0.678637 -1.108364 18 1 0 0.033032 1.392008 -1.890139 19 1 0 0.082004 -1.287841 -1.945564 20 6 0 -1.378695 -1.167766 -0.246006 21 8 0 -1.800754 -2.268173 0.072783 22 6 0 -1.467920 1.116741 -0.226789 23 8 0 -1.977638 2.171851 0.115963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221699 0.8823103 0.6743817 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7023034300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997924 -0.045474 0.001714 -0.045574 Ang= -7.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495198581123E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 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 -0.001275876 0.000150223 0.001056263 2 6 -0.006399174 -0.005320549 -0.007323477 3 6 -0.010199559 0.000010064 -0.004050737 4 6 -0.003005704 0.001195018 -0.000405864 5 1 0.000246256 -0.000636679 -0.000210439 6 1 -0.000240621 0.000340213 0.000039715 7 1 -0.000343838 -0.000251554 0.000527357 8 1 0.000147892 -0.000076896 0.000055722 9 1 0.003748476 -0.000768200 -0.000561443 10 1 -0.001506825 -0.000473366 0.000301626 11 6 0.005235653 0.007312839 0.001000538 12 1 0.002085655 -0.001683392 0.000928206 13 6 0.009215264 -0.002344147 0.003332858 14 1 0.002452364 0.002766683 0.001510527 15 8 0.000603057 -0.000723150 0.000101371 16 6 -0.000902872 -0.008876810 0.002671984 17 6 -0.000312079 0.004704046 0.000572161 18 1 -0.001132483 0.000832244 0.000191239 19 1 0.000382268 0.000160576 0.000255483 20 6 0.001266067 0.003585152 -0.000777717 21 8 -0.000227169 0.001746811 0.000357160 22 6 -0.000115136 -0.000793616 0.000213173 23 8 0.000278382 -0.000855509 0.000214291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010199559 RMS 0.002985809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010965982 RMS 0.001572691 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 11 20 23 27 29 31 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 --- -0.09131 -0.00121 0.00212 0.00533 0.00818 Eigenvalues --- 0.01064 0.01298 0.01397 0.02118 0.02379 Eigenvalues --- 0.02635 0.02775 0.03086 0.03441 0.03630 Eigenvalues --- 0.03743 0.03923 0.03980 0.03988 0.04123 Eigenvalues --- 0.04318 0.04463 0.04623 0.05162 0.06382 Eigenvalues --- 0.06604 0.07191 0.07210 0.07579 0.08061 Eigenvalues --- 0.08892 0.09717 0.10447 0.10878 0.11735 Eigenvalues --- 0.13024 0.15130 0.16350 0.20252 0.26025 Eigenvalues --- 0.26737 0.29977 0.30515 0.31160 0.31330 Eigenvalues --- 0.31813 0.31980 0.32113 0.32298 0.33193 Eigenvalues --- 0.33373 0.33489 0.33940 0.35912 0.38149 Eigenvalues --- 0.38954 0.42851 0.48161 0.49520 0.53453 Eigenvalues --- 0.56986 1.10499 1.11452 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 -0.60319 -0.56686 -0.13933 0.13164 0.12607 D67 D73 D19 D43 D2 1 -0.12577 -0.12381 -0.12063 0.11960 0.10397 RFO step: Lambda0=1.097588259D-04 Lambda=-2.53691762D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.05186607 RMS(Int)= 0.00171893 Iteration 2 RMS(Cart)= 0.00184949 RMS(Int)= 0.00056028 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00056028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81072 0.00260 0.00000 -0.00069 -0.00041 2.81031 R2 2.87377 0.00156 0.00000 0.00002 0.00030 2.87407 R3 2.12261 0.00030 0.00000 0.00101 0.00101 2.12362 R4 2.12865 -0.00002 0.00000 0.00168 0.00168 2.13033 R5 2.08356 0.00008 0.00000 -0.00082 -0.00082 2.08275 R6 2.62311 0.01097 0.00000 0.01085 0.01092 2.63403 R7 4.08114 -0.00060 0.00000 0.17150 0.17126 4.25240 R8 2.81927 0.00213 0.00000 -0.00465 -0.00471 2.81456 R9 2.08655 -0.00132 0.00000 -0.00296 -0.00296 2.08359 R10 2.62683 0.00724 0.00000 0.01934 0.01942 2.64625 R11 4.10220 -0.00212 0.00000 -0.14663 -0.14665 3.95555 R12 2.12596 -0.00022 0.00000 -0.00023 -0.00023 2.12574 R13 2.12816 -0.00004 0.00000 -0.00192 -0.00192 2.12623 R14 2.07773 0.00059 0.00000 0.00213 0.00213 2.07985 R15 2.62536 0.00295 0.00000 0.02640 0.02655 2.65191 R16 2.07634 0.00150 0.00000 -0.00041 -0.00041 2.07593 R17 2.66680 -0.00291 0.00000 0.00001 -0.00057 2.66624 R18 2.66699 -0.00272 0.00000 -0.00803 -0.00853 2.65847 R19 2.68301 -0.00496 0.00000 -0.04121 -0.04095 2.64206 R20 2.06387 -0.00029 0.00000 0.00708 0.00708 2.07095 R21 2.80966 -0.00039 0.00000 0.01135 0.01160 2.82125 R22 2.06474 0.00025 0.00000 -0.00402 -0.00402 2.06072 R23 2.81492 -0.00157 0.00000 -0.01095 -0.01082 2.80410 R24 2.30721 -0.00163 0.00000 -0.00014 -0.00014 2.30707 R25 2.30713 -0.00090 0.00000 -0.00079 -0.00079 2.30634 A1 1.97016 0.00095 0.00000 0.01540 0.01508 1.98524 A2 1.93594 -0.00071 0.00000 -0.02505 -0.02517 1.91078 A3 1.87214 -0.00001 0.00000 -0.00405 -0.00393 1.86821 A4 1.91774 -0.00043 0.00000 0.02249 0.02276 1.94050 A5 1.91060 0.00003 0.00000 -0.01598 -0.01582 1.89478 A6 1.85288 0.00014 0.00000 0.00575 0.00565 1.85853 A7 2.03738 -0.00061 0.00000 -0.00994 -0.01053 2.02685 A8 2.08385 0.00082 0.00000 0.00088 0.00014 2.08399 A9 1.72915 -0.00038 0.00000 -0.01215 -0.01288 1.71627 A10 2.09247 -0.00024 0.00000 0.03278 0.03213 2.12460 A11 1.69707 0.00107 0.00000 -0.02259 -0.02221 1.67487 A12 1.63625 -0.00058 0.00000 -0.02433 -0.02383 1.61243 A13 1.98976 0.00092 0.00000 0.01777 0.01782 2.00758 A14 2.08013 0.00221 0.00000 0.01768 0.01711 2.09724 A15 1.73878 -0.00019 0.00000 -0.00697 -0.00759 1.73119 A16 2.13458 -0.00281 0.00000 -0.05268 -0.05287 2.08171 A17 1.72801 0.00022 0.00000 0.00271 0.00347 1.73148 A18 1.62124 -0.00081 0.00000 0.04240 0.04245 1.66369 A19 1.99310 -0.00078 0.00000 -0.01796 -0.01864 1.97446 A20 1.91745 -0.00048 0.00000 -0.00538 -0.00511 1.91234 A21 1.90508 0.00072 0.00000 0.01227 0.01254 1.91761 A22 1.91565 0.00066 0.00000 0.01205 0.01219 1.92783 A23 1.87311 0.00014 0.00000 0.00999 0.01022 1.88334 A24 1.85380 -0.00020 0.00000 -0.01016 -0.01030 1.84349 A25 2.08268 0.00331 0.00000 0.03783 0.03771 2.12039 A26 2.06123 -0.00071 0.00000 0.00704 0.00725 2.06848 A27 2.12629 -0.00262 0.00000 -0.04395 -0.04407 2.08222 A28 2.07200 -0.00263 0.00000 -0.02707 -0.02688 2.04512 A29 2.07086 0.00504 0.00000 0.06520 0.06514 2.13600 A30 2.12804 -0.00244 0.00000 -0.03598 -0.03618 2.09186 A31 1.88841 -0.00202 0.00000 -0.00952 -0.00993 1.87847 A32 1.85640 0.00199 0.00000 0.02119 0.01992 1.87632 A33 1.59943 -0.00111 0.00000 0.03162 0.03283 1.63226 A34 1.72639 -0.00092 0.00000 0.03830 0.03865 1.76504 A35 2.18219 0.00046 0.00000 -0.00420 -0.00628 2.17590 A36 1.86308 0.00035 0.00000 0.00611 0.00525 1.86833 A37 2.11880 -0.00081 0.00000 -0.05053 -0.05225 2.06655 A38 1.88911 0.00047 0.00000 -0.01223 -0.01306 1.87605 A39 1.56088 -0.00045 0.00000 -0.06214 -0.06074 1.50014 A40 1.75847 0.00038 0.00000 -0.01697 -0.01663 1.74184 A41 2.18968 0.00078 0.00000 0.02065 0.01826 2.20794 A42 1.86927 -0.00117 0.00000 0.00090 0.00061 1.86988 A43 2.09309 0.00024 0.00000 0.03077 0.02816 2.12125 A44 1.89880 0.00217 0.00000 0.00643 0.00674 1.90554 A45 2.03092 -0.00186 0.00000 -0.01180 -0.01196 2.01896 A46 2.35338 -0.00031 0.00000 0.00545 0.00528 2.35866 A47 1.90479 0.00066 0.00000 -0.00490 -0.00446 1.90033 A48 2.02513 -0.00056 0.00000 0.00952 0.00930 2.03443 A49 2.35326 -0.00010 0.00000 -0.00462 -0.00485 2.34842 D1 -2.93229 0.00059 0.00000 0.13117 0.13094 -2.80135 D2 0.60120 0.00074 0.00000 0.05996 0.06022 0.66142 D3 -1.13636 0.00144 0.00000 0.09561 0.09576 -1.04060 D4 -0.77137 0.00018 0.00000 0.15305 0.15261 -0.61877 D5 2.76211 0.00033 0.00000 0.08183 0.08189 2.84400 D6 1.02455 0.00103 0.00000 0.11749 0.11743 1.14198 D7 1.24490 -0.00003 0.00000 0.14440 0.14416 1.38906 D8 -1.50480 0.00012 0.00000 0.07318 0.07344 -1.43136 D9 3.04083 0.00082 0.00000 0.10883 0.10898 -3.13338 D10 -0.03841 -0.00023 0.00000 -0.06851 -0.06849 -0.10691 D11 2.12240 -0.00031 0.00000 -0.07002 -0.06994 2.05246 D12 -2.13465 -0.00041 0.00000 -0.07825 -0.07810 -2.21276 D13 -2.20933 0.00034 0.00000 -0.06404 -0.06419 -2.27352 D14 -0.04851 0.00026 0.00000 -0.06555 -0.06564 -0.11416 D15 1.97761 0.00016 0.00000 -0.07378 -0.07380 1.90381 D16 2.04550 0.00039 0.00000 -0.07462 -0.07472 1.97078 D17 -2.07688 0.00031 0.00000 -0.07614 -0.07617 -2.15304 D18 -0.05075 0.00021 0.00000 -0.08437 -0.08433 -0.13507 D19 -0.60215 -0.00007 0.00000 -0.00832 -0.00777 -0.60992 D20 2.70388 0.00037 0.00000 -0.01911 -0.01879 2.68509 D21 2.94382 0.00015 0.00000 -0.07187 -0.07243 2.87139 D22 -0.03333 0.00060 0.00000 -0.08265 -0.08345 -0.11677 D23 1.18873 -0.00070 0.00000 -0.03670 -0.03668 1.15205 D24 -1.78842 -0.00025 0.00000 -0.04748 -0.04770 -1.83612 D25 1.13857 -0.00092 0.00000 -0.05862 -0.05883 1.07974 D26 -2.92082 -0.00015 0.00000 -0.06457 -0.06457 -2.98539 D27 -0.81957 0.00004 0.00000 -0.04811 -0.04826 -0.86783 D28 -3.07378 -0.00137 0.00000 -0.07744 -0.07768 3.13172 D29 -0.84998 -0.00060 0.00000 -0.08338 -0.08343 -0.93341 D30 1.25127 -0.00041 0.00000 -0.06693 -0.06712 1.18415 D31 -0.96578 -0.00157 0.00000 -0.05200 -0.05204 -1.01782 D32 1.25802 -0.00079 0.00000 -0.05794 -0.05778 1.20023 D33 -2.92392 -0.00060 0.00000 -0.04149 -0.04147 -2.96539 D34 3.00090 -0.00076 0.00000 0.10528 0.10562 3.10652 D35 0.83912 -0.00007 0.00000 0.11614 0.11657 0.95568 D36 -1.16824 -0.00024 0.00000 0.11653 0.11679 -1.05146 D37 -0.54660 -0.00069 0.00000 0.05034 0.05019 -0.49641 D38 -2.70838 0.00000 0.00000 0.06120 0.06114 -2.64724 D39 1.56744 -0.00018 0.00000 0.06160 0.06136 1.62880 D40 1.17809 -0.00118 0.00000 0.10057 0.10041 1.27850 D41 -0.98370 -0.00049 0.00000 0.11143 0.11136 -0.87234 D42 -2.99106 -0.00066 0.00000 0.11183 0.11158 -2.87948 D43 -2.70985 -0.00019 0.00000 -0.00355 -0.00374 -2.71359 D44 0.60100 0.00015 0.00000 -0.00503 -0.00526 0.59574 D45 -0.00915 0.00091 0.00000 -0.04442 -0.04356 -0.05271 D46 -2.98148 0.00125 0.00000 -0.04589 -0.04507 -3.02655 D47 1.78079 0.00011 0.00000 -0.02337 -0.02400 1.75678 D48 -1.19155 0.00045 0.00000 -0.02485 -0.02551 -1.21706 D49 -1.01204 -0.00005 0.00000 -0.06278 -0.06275 -1.07479 D50 3.04819 -0.00062 0.00000 -0.07615 -0.07553 2.97266 D51 0.91636 0.00055 0.00000 -0.03607 -0.03560 0.88077 D52 -3.04364 -0.00102 0.00000 -0.08029 -0.08033 -3.12397 D53 1.01660 -0.00160 0.00000 -0.09366 -0.09312 0.92348 D54 -1.11523 -0.00043 0.00000 -0.05358 -0.05318 -1.16841 D55 1.08668 0.00201 0.00000 -0.03615 -0.03647 1.05021 D56 -1.13626 0.00143 0.00000 -0.04953 -0.04926 -1.18552 D57 3.01509 0.00260 0.00000 -0.00945 -0.00932 3.00577 D58 -0.01790 0.00044 0.00000 -0.00977 -0.00987 -0.02777 D59 2.95361 0.00072 0.00000 0.01136 0.01086 2.96447 D60 -2.98577 0.00018 0.00000 -0.01981 -0.01960 -3.00537 D61 -0.01426 0.00045 0.00000 0.00132 0.00113 -0.01313 D62 0.01760 0.00022 0.00000 0.00222 0.00192 0.01953 D63 -3.11202 0.00000 0.00000 -0.00344 -0.00375 -3.11578 D64 -0.02746 -0.00015 0.00000 -0.02462 -0.02395 -0.05141 D65 3.11430 -0.00042 0.00000 -0.02775 -0.02676 3.08754 D66 -0.06756 -0.00014 0.00000 0.04134 0.04171 -0.02585 D67 -1.86209 -0.00031 0.00000 0.12323 0.12385 -1.73825 D68 1.81518 -0.00002 0.00000 0.01719 0.01763 1.83281 D69 1.74795 0.00022 0.00000 0.09766 0.09798 1.84593 D70 -0.04659 0.00004 0.00000 0.17955 0.18012 0.13353 D71 -2.65250 0.00034 0.00000 0.07351 0.07390 -2.57860 D72 -1.89829 -0.00003 0.00000 -0.01187 -0.01188 -1.91017 D73 2.59036 -0.00021 0.00000 0.07002 0.07026 2.66062 D74 -0.01555 0.00009 0.00000 -0.03602 -0.03596 -0.05151 D75 -1.89613 -0.00183 0.00000 -0.00035 -0.00005 -1.89617 D76 1.24525 -0.00148 0.00000 0.00362 0.00348 1.24873 D77 0.02692 0.00007 0.00000 0.03872 0.03854 0.06546 D78 -3.11488 0.00042 0.00000 0.04270 0.04207 -3.07281 D79 2.68620 0.00026 0.00000 -0.05050 -0.04849 2.63771 D80 -0.45560 0.00061 0.00000 -0.04652 -0.04496 -0.50056 D81 1.97263 0.00009 0.00000 0.00194 0.00152 1.97415 D82 -1.18408 0.00036 0.00000 0.00892 0.00861 -1.17548 D83 -0.00067 -0.00019 0.00000 0.02212 0.02242 0.02175 D84 3.12580 0.00007 0.00000 0.02910 0.02951 -3.12788 D85 -2.64194 -0.00015 0.00000 -0.07391 -0.07435 -2.71628 D86 0.48454 0.00012 0.00000 -0.06693 -0.06726 0.41727 Item Value Threshold Converged? Maximum Force 0.010966 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.185921 0.001800 NO RMS Displacement 0.051926 0.001200 NO Predicted change in Energy=-1.847552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302932 1.198022 1.262737 2 6 0 0.125596 0.819127 1.097292 3 6 0 -0.312501 3.489738 0.983414 4 6 0 -1.561589 2.689759 1.118062 5 1 0 -1.933329 0.605184 0.545794 6 1 0 -1.611400 0.879150 2.299087 7 1 0 -2.241056 2.870933 0.240063 8 1 0 -2.120662 3.069966 2.017425 9 1 0 -0.465061 4.572485 0.841706 10 1 0 0.322884 -0.239294 0.861624 11 6 0 0.879368 3.036110 1.561874 12 1 0 1.687800 3.731832 1.833453 13 6 0 1.118512 1.654046 1.607102 14 1 0 2.109026 1.279739 1.899598 15 8 0 -1.644116 1.987524 -2.056481 16 6 0 0.210388 2.966118 -0.974604 17 6 0 0.425701 1.584866 -0.997300 18 1 0 1.001855 3.721536 -1.037223 19 1 0 1.390587 1.078031 -0.961636 20 6 0 -0.749935 0.969979 -1.661870 21 8 0 -1.091854 -0.169810 -1.934713 22 6 0 -1.073012 3.220892 -1.693531 23 8 0 -1.690227 4.223675 -2.014468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487154 0.000000 3 C 2.512159 2.708701 0.000000 4 C 1.520893 2.519185 1.489402 0.000000 5 H 1.123773 2.142218 3.337552 2.193431 0.000000 6 H 1.127321 2.113072 3.198954 2.162315 1.803534 7 H 2.173607 3.247428 2.157502 1.124891 2.306899 8 H 2.177708 3.310378 2.124814 1.125155 2.876794 9 H 3.502328 3.808136 1.102586 2.196225 4.240620 10 H 2.206818 1.102142 3.784736 3.492327 2.429689 11 C 2.868882 2.387262 1.400338 2.505035 3.853970 12 H 3.961109 3.386187 2.186865 3.486578 4.954449 13 C 2.487958 1.393871 2.409679 2.914585 3.397090 14 H 3.471848 2.188573 3.404010 4.009037 4.316069 15 O 3.428838 3.800436 3.642912 3.252333 2.960801 16 C 3.228312 2.984880 2.093185 2.755999 3.532866 17 C 2.871513 2.250274 2.845472 3.105619 2.984282 18 H 4.119464 3.707824 2.421618 3.504435 4.564307 19 H 3.495323 2.430312 3.535542 3.954511 3.680265 20 C 2.985153 2.898670 3.679411 3.368153 2.531260 21 O 3.484136 3.413683 4.745012 4.209183 2.731594 22 C 3.589483 3.872186 2.795834 2.902734 3.549176 23 O 4.477126 4.956936 3.379954 3.490300 4.439315 6 7 8 9 10 6 H 0.000000 7 H 2.933128 0.000000 8 H 2.266794 1.792518 0.000000 9 H 4.132648 2.532077 2.526042 0.000000 10 H 2.656816 4.078435 4.272937 4.875907 0.000000 11 C 3.376372 3.392862 3.034609 2.164851 3.395334 12 H 4.386266 4.326192 3.869922 2.514969 4.310137 13 C 2.920912 3.825742 3.558854 3.407466 2.184833 14 H 3.763195 4.920281 4.594460 4.311292 2.564207 15 O 4.494501 2.531969 4.242109 4.058533 4.164510 16 C 4.288520 2.737527 3.794314 2.517068 3.695815 17 C 3.938780 3.208836 4.216403 3.619568 2.606478 18 H 5.102864 3.587681 4.416506 2.531074 4.444636 19 H 4.436643 4.224619 5.017119 4.348182 2.489902 20 C 4.054572 3.074803 4.452645 4.396260 2.996882 21 O 4.392642 3.911065 5.212867 5.530889 3.134615 22 C 4.659894 2.285954 3.858956 2.936637 4.522192 23 O 5.458830 2.686305 4.215742 3.127368 5.678258 11 12 13 14 15 11 C 0.000000 12 H 1.100612 0.000000 13 C 1.403331 2.166222 0.000000 14 H 2.170474 2.488888 1.098535 0.000000 15 O 4.534313 5.410717 4.600561 5.498873 0.000000 16 C 2.624148 3.264084 3.035034 3.835328 2.359511 17 C 2.976793 3.770347 2.695864 3.364328 2.359691 18 H 2.690746 2.951509 3.358658 3.976571 3.323680 19 H 3.234737 3.865684 2.646552 2.956942 3.351907 20 C 4.161256 5.078155 3.826908 4.577518 1.410913 21 O 5.137096 6.094944 4.555943 5.200843 2.230226 22 C 3.800472 4.508076 4.260512 5.177260 1.406802 23 O 4.561069 5.143877 5.254311 6.198468 2.237021 16 17 18 19 20 16 C 0.000000 17 C 1.398118 0.000000 18 H 1.095900 2.213347 0.000000 19 H 2.226636 1.090485 2.673003 0.000000 20 C 2.319294 1.483866 3.321147 2.254737 0.000000 21 O 3.528694 2.502119 4.509065 2.943891 1.220848 22 C 1.492944 2.325395 2.233037 3.346168 2.274201 23 O 2.505016 3.532011 2.907655 4.527135 3.405145 21 22 23 21 O 0.000000 22 C 3.399321 0.000000 23 O 4.434763 1.220463 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 1.098063 -0.771992 1.413573 2 6 0 1.547259 -1.273659 0.087610 3 6 0 1.211657 1.412635 0.178485 4 6 0 0.831072 0.724981 1.443635 5 1 0 0.195515 -1.352225 1.747644 6 1 0 1.918890 -1.005005 2.150324 7 1 0 -0.252916 0.909682 1.680776 8 1 0 1.410165 1.199962 2.283289 9 1 0 0.999075 2.494241 0.153327 10 1 0 1.434633 -2.356305 -0.085331 11 6 0 2.240831 0.898336 -0.619791 12 1 0 2.810139 1.541058 -1.308371 13 6 0 2.407195 -0.493631 -0.683716 14 1 0 3.091207 -0.929166 -1.424807 15 8 0 -2.077862 -0.149209 0.281065 16 6 0 -0.342818 0.737150 -1.049829 17 6 0 -0.248146 -0.655984 -1.120170 18 1 0 -0.085695 1.421477 -1.866273 19 1 0 0.194086 -1.236060 -1.930787 20 6 0 -1.328805 -1.211206 -0.268253 21 8 0 -1.697387 -2.333491 0.040118 22 6 0 -1.534000 1.052892 -0.207054 23 8 0 -2.100869 2.082101 0.122975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311918 0.8717112 0.6696414 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3410305644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.002035 0.001281 -0.022909 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.482106340730E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 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 -0.000613297 -0.001769535 0.001464076 2 6 0.003869201 0.002461667 -0.002767690 3 6 0.004364057 0.002144154 0.003636507 4 6 -0.001698964 -0.002045967 -0.000115303 5 1 -0.000885091 0.002046365 -0.000802898 6 1 -0.000175263 -0.000883865 -0.000325207 7 1 -0.000919555 0.000455477 0.001487035 8 1 0.000694062 -0.001009793 0.001037931 9 1 0.000268730 0.000780120 -0.001884898 10 1 0.000772175 0.000534953 0.002184042 11 6 -0.000420548 -0.005693351 0.000704980 12 1 -0.001845985 0.000840294 -0.000727880 13 6 -0.005760141 0.006187178 -0.003867509 14 1 -0.000458097 -0.001474758 -0.001283994 15 8 0.000000541 0.001034529 -0.001460752 16 6 0.004832008 0.014055181 -0.003858439 17 6 0.000077082 -0.013975413 0.004343280 18 1 -0.000070695 0.000785543 0.002703184 19 1 0.000114030 -0.000866268 -0.000939100 20 6 -0.000023227 -0.004034946 -0.000209783 21 8 0.000198540 -0.000427070 0.000445183 22 6 -0.002568354 0.001623088 0.000286786 23 8 0.000248790 -0.000767582 -0.000049552 ------------------------------------------------------------------- Cartesian Forces: Max 0.014055181 RMS 0.003226243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011902997 RMS 0.001583842 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 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 --- -0.09099 0.00190 0.00246 0.00738 0.00841 Eigenvalues --- 0.01076 0.01302 0.01400 0.02102 0.02376 Eigenvalues --- 0.02644 0.02751 0.03086 0.03435 0.03631 Eigenvalues --- 0.03739 0.03914 0.03970 0.04002 0.04205 Eigenvalues --- 0.04300 0.04473 0.04607 0.05158 0.06426 Eigenvalues --- 0.06629 0.07205 0.07214 0.07710 0.08027 Eigenvalues --- 0.08940 0.09725 0.10441 0.10857 0.11741 Eigenvalues --- 0.12997 0.15136 0.16384 0.20325 0.26018 Eigenvalues --- 0.26744 0.29963 0.30523 0.31149 0.31361 Eigenvalues --- 0.31821 0.31980 0.32112 0.32298 0.33216 Eigenvalues --- 0.33401 0.33494 0.33999 0.35956 0.38146 Eigenvalues --- 0.38958 0.42853 0.48136 0.49564 0.54043 Eigenvalues --- 0.56955 1.10500 1.11455 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61091 0.55838 0.13738 -0.12832 -0.12538 D19 D73 D67 D43 D2 1 0.12108 0.12100 0.12041 -0.12013 -0.10783 RFO step: Lambda0=8.639675933D-05 Lambda=-3.40621598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03828894 RMS(Int)= 0.00083816 Iteration 2 RMS(Cart)= 0.00090968 RMS(Int)= 0.00027901 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00027901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81031 0.00104 0.00000 0.00369 0.00389 2.81421 R2 2.87407 -0.00029 0.00000 0.00208 0.00240 2.87647 R3 2.12362 -0.00007 0.00000 0.00023 0.00023 2.12386 R4 2.13033 0.00000 0.00000 -0.00146 -0.00146 2.12887 R5 2.08275 -0.00084 0.00000 -0.00091 -0.00091 2.08184 R6 2.63403 -0.00388 0.00000 -0.00093 -0.00110 2.63294 R7 4.25240 -0.00330 0.00000 -0.11204 -0.11210 4.14030 R8 2.81456 0.00356 0.00000 0.00156 0.00161 2.81617 R9 2.08359 0.00097 0.00000 -0.00004 -0.00004 2.08354 R10 2.64625 -0.00358 0.00000 -0.01144 -0.01109 2.63516 R11 3.95555 0.00132 0.00000 0.12175 0.12150 4.07705 R12 2.12574 -0.00053 0.00000 -0.00130 -0.00130 2.12443 R13 2.12623 0.00014 0.00000 0.00115 0.00115 2.12738 R14 2.07985 -0.00100 0.00000 -0.00171 -0.00171 2.07814 R15 2.65191 -0.00384 0.00000 -0.01275 -0.01256 2.63935 R16 2.07593 -0.00025 0.00000 0.00183 0.00183 2.07775 R17 2.66624 0.00298 0.00000 -0.00065 -0.00089 2.66535 R18 2.65847 0.00239 0.00000 0.00525 0.00509 2.66356 R19 2.64206 0.01190 0.00000 0.02526 0.02500 2.66706 R20 2.07095 0.00034 0.00000 -0.00562 -0.00562 2.06533 R21 2.82125 0.00173 0.00000 -0.00632 -0.00618 2.81507 R22 2.06072 0.00047 0.00000 0.00305 0.00305 2.06377 R23 2.80410 0.00060 0.00000 0.00406 0.00406 2.80816 R24 2.30707 0.00024 0.00000 -0.00052 -0.00052 2.30654 R25 2.30634 -0.00074 0.00000 -0.00017 -0.00017 2.30618 A1 1.98524 -0.00082 0.00000 -0.00356 -0.00348 1.98176 A2 1.91078 0.00157 0.00000 0.01659 0.01654 1.92732 A3 1.86821 -0.00011 0.00000 -0.00119 -0.00126 1.86695 A4 1.94050 -0.00076 0.00000 -0.02058 -0.02049 1.92001 A5 1.89478 0.00018 0.00000 0.00780 0.00773 1.90251 A6 1.85853 -0.00002 0.00000 0.00193 0.00193 1.86046 A7 2.02685 0.00037 0.00000 0.00134 0.00105 2.02790 A8 2.08399 -0.00117 0.00000 0.00283 0.00233 2.08632 A9 1.71627 0.00415 0.00000 0.02852 0.02866 1.74493 A10 2.12460 0.00056 0.00000 -0.01551 -0.01541 2.10919 A11 1.67487 -0.00125 0.00000 0.00998 0.00969 1.68456 A12 1.61243 -0.00203 0.00000 -0.00365 -0.00362 1.60881 A13 2.00758 0.00031 0.00000 0.01401 0.01389 2.02147 A14 2.09724 -0.00146 0.00000 0.00185 0.00124 2.09848 A15 1.73119 0.00304 0.00000 0.00276 0.00253 1.73372 A16 2.08171 0.00114 0.00000 0.01119 0.00999 2.09170 A17 1.73148 -0.00080 0.00000 -0.01918 -0.01914 1.71234 A18 1.66369 -0.00215 0.00000 -0.04146 -0.04116 1.62253 A19 1.97446 0.00021 0.00000 0.00494 0.00481 1.97927 A20 1.91234 -0.00017 0.00000 0.00425 0.00440 1.91674 A21 1.91761 -0.00048 0.00000 -0.00921 -0.00927 1.90834 A22 1.92783 0.00060 0.00000 -0.00359 -0.00361 1.92422 A23 1.88334 -0.00014 0.00000 -0.00362 -0.00355 1.87979 A24 1.84349 -0.00004 0.00000 0.00714 0.00713 1.85062 A25 2.12039 -0.00211 0.00000 -0.01454 -0.01477 2.10562 A26 2.06848 0.00022 0.00000 -0.00554 -0.00506 2.06342 A27 2.08222 0.00191 0.00000 0.01974 0.01950 2.10172 A28 2.04512 0.00289 0.00000 0.01463 0.01457 2.05969 A29 2.13600 -0.00331 0.00000 -0.02752 -0.02751 2.10849 A30 2.09186 0.00050 0.00000 0.01177 0.01180 2.10366 A31 1.87847 0.00300 0.00000 0.00595 0.00565 1.88412 A32 1.87632 -0.00160 0.00000 -0.00513 -0.00558 1.87074 A33 1.63226 -0.00070 0.00000 -0.05004 -0.04938 1.58288 A34 1.76504 0.00180 0.00000 -0.01881 -0.01831 1.74672 A35 2.17590 0.00136 0.00000 0.02282 0.02179 2.19769 A36 1.86833 -0.00178 0.00000 -0.00361 -0.00422 1.86411 A37 2.06655 0.00091 0.00000 0.02827 0.02668 2.09323 A38 1.87605 -0.00125 0.00000 0.00173 0.00143 1.87748 A39 1.50014 0.00024 0.00000 0.03898 0.03941 1.53955 A40 1.74184 0.00106 0.00000 -0.00459 -0.00467 1.73717 A41 2.20794 0.00005 0.00000 -0.00577 -0.00639 2.20155 A42 1.86988 0.00048 0.00000 0.00025 0.00039 1.87026 A43 2.12125 -0.00058 0.00000 -0.01232 -0.01277 2.10849 A44 1.90554 -0.00137 0.00000 -0.00311 -0.00317 1.90237 A45 2.01896 0.00126 0.00000 0.00668 0.00670 2.02566 A46 2.35866 0.00010 0.00000 -0.00354 -0.00352 2.35514 A47 1.90033 -0.00029 0.00000 0.00300 0.00315 1.90348 A48 2.03443 -0.00018 0.00000 -0.00735 -0.00743 2.02700 A49 2.34842 0.00047 0.00000 0.00434 0.00427 2.35269 D1 -2.80135 -0.00144 0.00000 -0.08354 -0.08368 -2.88503 D2 0.66142 -0.00079 0.00000 -0.04366 -0.04366 0.61775 D3 -1.04060 -0.00059 0.00000 -0.05678 -0.05697 -1.09758 D4 -0.61877 -0.00181 0.00000 -0.10031 -0.10039 -0.71915 D5 2.84400 -0.00115 0.00000 -0.06043 -0.06037 2.78364 D6 1.14198 -0.00096 0.00000 -0.07355 -0.07368 1.06831 D7 1.38906 -0.00110 0.00000 -0.09032 -0.09036 1.29869 D8 -1.43136 -0.00044 0.00000 -0.05044 -0.05034 -1.48170 D9 -3.13338 -0.00025 0.00000 -0.06356 -0.06365 3.08615 D10 -0.10691 0.00012 0.00000 0.03824 0.03834 -0.06856 D11 2.05246 0.00093 0.00000 0.04029 0.04042 2.09288 D12 -2.21276 0.00051 0.00000 0.04609 0.04623 -2.16653 D13 -2.27352 -0.00075 0.00000 0.03518 0.03512 -2.23840 D14 -0.11416 0.00006 0.00000 0.03723 0.03720 -0.07696 D15 1.90381 -0.00036 0.00000 0.04303 0.04300 1.94682 D16 1.97078 -0.00040 0.00000 0.03989 0.03988 2.01066 D17 -2.15304 0.00040 0.00000 0.04194 0.04196 -2.11108 D18 -0.13507 -0.00001 0.00000 0.04775 0.04777 -0.08731 D19 -0.60992 -0.00018 0.00000 0.01457 0.01477 -0.59515 D20 2.68509 -0.00090 0.00000 0.02174 0.02178 2.70688 D21 2.87139 0.00057 0.00000 0.05332 0.05337 2.92477 D22 -0.11677 -0.00014 0.00000 0.06049 0.06038 -0.05639 D23 1.15205 0.00326 0.00000 0.04590 0.04627 1.19832 D24 -1.83612 0.00254 0.00000 0.05307 0.05327 -1.78284 D25 1.07974 -0.00010 0.00000 -0.00025 -0.00048 1.07926 D26 -2.98539 -0.00015 0.00000 0.00721 0.00710 -2.97829 D27 -0.86783 -0.00067 0.00000 0.00081 0.00056 -0.86727 D28 3.13172 0.00081 0.00000 0.00886 0.00892 3.14065 D29 -0.93341 0.00076 0.00000 0.01632 0.01650 -0.91691 D30 1.18415 0.00023 0.00000 0.00992 0.00996 1.19411 D31 -1.01782 0.00093 0.00000 -0.00624 -0.00613 -1.02394 D32 1.20023 0.00088 0.00000 0.00122 0.00145 1.20169 D33 -2.96539 0.00036 0.00000 -0.00518 -0.00509 -2.97048 D34 3.10652 -0.00020 0.00000 -0.08447 -0.08440 3.02212 D35 0.95568 -0.00059 0.00000 -0.09092 -0.09093 0.86476 D36 -1.05146 -0.00078 0.00000 -0.09548 -0.09552 -1.14697 D37 -0.49641 0.00010 0.00000 -0.02096 -0.02084 -0.51725 D38 -2.64724 -0.00028 0.00000 -0.02740 -0.02737 -2.67461 D39 1.62880 -0.00048 0.00000 -0.03197 -0.03196 1.59684 D40 1.27850 -0.00097 0.00000 -0.06810 -0.06786 1.21064 D41 -0.87234 -0.00136 0.00000 -0.07454 -0.07438 -0.94671 D42 -2.87948 -0.00155 0.00000 -0.07910 -0.07897 -2.95844 D43 -2.71359 0.00055 0.00000 -0.00532 -0.00536 -2.71895 D44 0.59574 0.00022 0.00000 -0.00489 -0.00506 0.59069 D45 -0.05271 0.00061 0.00000 0.06145 0.06163 0.00893 D46 -3.02655 0.00028 0.00000 0.06188 0.06193 -2.96462 D47 1.75678 -0.00135 0.00000 0.01675 0.01672 1.77350 D48 -1.21706 -0.00169 0.00000 0.01718 0.01702 -1.20005 D49 -1.07479 0.00139 0.00000 0.00839 0.00873 -1.06606 D50 2.97266 0.00073 0.00000 0.00747 0.00769 2.98035 D51 0.88077 -0.00036 0.00000 -0.00524 -0.00524 0.87553 D52 -3.12397 0.00047 0.00000 -0.00191 -0.00139 -3.12536 D53 0.92348 -0.00019 0.00000 -0.00283 -0.00243 0.92105 D54 -1.16841 -0.00128 0.00000 -0.01553 -0.01535 -1.18376 D55 1.05021 -0.00002 0.00000 0.00060 0.00077 1.05098 D56 -1.18552 -0.00068 0.00000 -0.00032 -0.00027 -1.18579 D57 3.00577 -0.00177 0.00000 -0.01303 -0.01320 2.99257 D58 -0.02777 -0.00035 0.00000 0.00730 0.00740 -0.02037 D59 2.96447 -0.00001 0.00000 -0.00332 -0.00321 2.96125 D60 -3.00537 -0.00028 0.00000 0.01103 0.01106 -2.99431 D61 -0.01313 0.00006 0.00000 0.00041 0.00045 -0.01269 D62 0.01953 -0.00074 0.00000 -0.01216 -0.01220 0.00733 D63 -3.11578 -0.00071 0.00000 -0.01576 -0.01591 -3.13168 D64 -0.05141 0.00080 0.00000 0.02910 0.02941 -0.02200 D65 3.08754 0.00067 0.00000 0.02645 0.02686 3.11440 D66 -0.02585 -0.00003 0.00000 0.00734 0.00786 -0.01799 D67 -1.73825 0.00062 0.00000 -0.04282 -0.04240 -1.78065 D68 1.83281 0.00085 0.00000 0.00298 0.00335 1.83616 D69 1.84593 -0.00153 0.00000 -0.05111 -0.05113 1.79480 D70 0.13353 -0.00088 0.00000 -0.10127 -0.10139 0.03214 D71 -2.57860 -0.00065 0.00000 -0.05547 -0.05564 -2.63423 D72 -1.91017 -0.00062 0.00000 0.03235 0.03260 -1.87756 D73 2.66062 0.00003 0.00000 -0.01781 -0.01766 2.64296 D74 -0.05151 0.00026 0.00000 0.02799 0.02809 -0.02341 D75 -1.89617 0.00080 0.00000 -0.02199 -0.02182 -1.91800 D76 1.24873 0.00097 0.00000 -0.01865 -0.01857 1.23017 D77 0.06546 -0.00082 0.00000 -0.03662 -0.03669 0.02877 D78 -3.07281 -0.00065 0.00000 -0.03327 -0.03344 -3.10625 D79 2.63771 0.00030 0.00000 0.03940 0.03990 2.67761 D80 -0.50056 0.00046 0.00000 0.04275 0.04316 -0.45741 D81 1.97415 -0.00051 0.00000 -0.01084 -0.01114 1.96301 D82 -1.17548 -0.00055 0.00000 -0.00618 -0.00638 -1.18185 D83 0.02175 0.00028 0.00000 -0.01096 -0.01095 0.01080 D84 -3.12788 0.00024 0.00000 -0.00630 -0.00619 -3.13407 D85 -2.71628 0.00033 0.00000 0.03034 0.03020 -2.68608 D86 0.41727 0.00029 0.00000 0.03500 0.03496 0.45224 Item Value Threshold Converged? Maximum Force 0.011903 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.154538 0.001800 NO RMS Displacement 0.038334 0.001200 NO Predicted change in Energy=-1.995741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319774 1.212816 1.234812 2 6 0 0.111664 0.840828 1.060536 3 6 0 -0.324723 3.515832 1.020546 4 6 0 -1.571863 2.712110 1.160281 5 1 0 -1.958760 0.677489 0.480979 6 1 0 -1.635857 0.837609 2.248925 7 1 0 -2.277419 2.938465 0.314833 8 1 0 -2.093254 3.049626 2.099203 9 1 0 -0.466073 4.595141 0.845167 10 1 0 0.316352 -0.222099 0.855725 11 6 0 0.873977 3.051734 1.561165 12 1 0 1.679410 3.753140 1.823196 13 6 0 1.104936 1.674309 1.570414 14 1 0 2.096874 1.276000 1.827924 15 8 0 -1.615230 1.950553 -2.064078 16 6 0 0.232110 2.951786 -0.986072 17 6 0 0.443686 1.556388 -0.983481 18 1 0 1.011021 3.718339 -0.999593 19 1 0 1.412081 1.051817 -0.966250 20 6 0 -0.726797 0.934269 -1.655181 21 8 0 -1.063287 -0.209433 -1.916931 22 6 0 -1.058048 3.190480 -1.691510 23 8 0 -1.696983 4.182409 -2.003205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489215 0.000000 3 C 2.517919 2.710659 0.000000 4 C 1.522165 2.519108 1.490253 0.000000 5 H 1.123897 2.156206 3.319247 2.179639 0.000000 6 H 1.126550 2.113316 3.225038 2.168639 1.804311 7 H 2.177455 3.265558 2.155088 1.124201 2.289359 8 H 2.172398 3.289267 2.123335 1.125762 2.874678 9 H 3.510093 3.804606 1.102563 2.206326 4.208177 10 H 2.208981 1.101662 3.796086 3.502526 2.475042 11 C 2.881088 2.391621 1.394467 2.501637 3.850746 12 H 3.974236 3.394266 2.171891 3.477640 4.949492 13 C 2.490949 1.393289 2.395305 2.900085 3.400994 14 H 3.468322 2.172399 3.396003 3.995972 4.315165 15 O 3.393262 3.738565 3.691939 3.313358 2.866360 16 C 3.219423 2.942661 2.157481 2.814000 3.482036 17 C 2.854585 2.190952 2.906199 3.161304 2.947686 18 H 4.086908 3.651444 2.430263 3.514092 4.500940 19 H 3.511926 2.417326 3.610430 4.022763 3.687433 20 C 2.963321 2.843742 3.739738 3.435357 2.479283 21 O 3.467285 3.368809 4.801234 4.273558 2.708962 22 C 3.541611 3.803005 2.828226 2.936929 3.441818 23 O 4.409708 4.880971 3.386811 3.490713 4.303971 6 7 8 9 10 6 H 0.000000 7 H 2.926758 0.000000 8 H 2.263769 1.797289 0.000000 9 H 4.178275 2.511335 2.570786 0.000000 10 H 2.622043 4.124243 4.249309 4.880379 0.000000 11 C 3.416816 3.390792 3.015618 2.165754 3.395080 12 H 4.435377 4.312233 3.847611 2.503717 4.312360 13 C 2.944893 3.822944 3.521298 3.394895 2.174628 14 H 3.781892 4.918096 4.558126 4.307111 2.521849 15 O 4.454331 2.659640 4.332364 4.096110 4.120277 16 C 4.292348 2.826706 3.864688 2.557638 3.670539 17 C 3.910191 3.316650 4.262483 3.661370 2.561623 18 H 5.085021 3.626259 4.436918 2.520660 4.410421 19 H 4.435444 4.337398 5.067111 4.400435 2.478523 20 C 4.009710 3.209702 4.520768 4.440912 2.954657 21 O 4.333415 4.045263 5.273674 5.574028 3.096965 22 C 4.625677 2.361310 3.932047 2.959432 4.474715 23 O 5.410364 2.693994 4.274339 3.130289 5.623761 11 12 13 14 15 11 C 0.000000 12 H 1.099706 0.000000 13 C 1.396684 2.171511 0.000000 14 H 2.172525 2.512076 1.099500 0.000000 15 O 4.533337 5.405079 4.548093 5.420556 0.000000 16 C 2.628764 3.260189 2.988209 3.768843 2.361616 17 C 2.982689 3.772290 2.640746 3.273476 2.358430 18 H 2.649646 2.901050 3.285090 3.890880 3.339969 19 H 3.267575 3.892251 2.629924 2.885586 3.343287 20 C 4.170254 5.082812 3.782509 4.496879 1.410441 21 O 5.146393 6.100240 4.517882 5.120261 2.234242 22 C 3.785745 4.490370 4.197311 5.099527 1.409495 23 O 4.537951 5.121098 5.187685 6.125203 2.234182 16 17 18 19 20 16 C 0.000000 17 C 1.411349 0.000000 18 H 1.092927 2.235209 0.000000 19 H 2.236650 1.092098 2.696720 0.000000 20 C 2.331863 1.486016 3.346768 2.250165 0.000000 21 O 3.540884 2.502084 4.535599 2.936324 1.220571 22 C 1.489673 2.329541 2.244645 3.346852 2.280687 23 O 2.504075 3.538119 2.925044 4.532346 3.407756 21 22 23 21 O 0.000000 22 C 3.407382 0.000000 23 O 4.438164 1.220375 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 1.029791 -0.778177 1.427000 2 6 0 1.435999 -1.322434 0.101654 3 6 0 1.314960 1.384666 0.169739 4 6 0 0.911279 0.739179 1.450849 5 1 0 0.064180 -1.244651 1.763366 6 1 0 1.816240 -1.096442 2.168161 7 1 0 -0.138829 1.035311 1.721787 8 1 0 1.570515 1.151878 2.264746 9 1 0 1.134584 2.470214 0.101208 10 1 0 1.294987 -2.405391 -0.043185 11 6 0 2.277483 0.788360 -0.644207 12 1 0 2.866470 1.391831 -1.350089 13 6 0 2.331966 -0.606525 -0.689531 14 1 0 2.954421 -1.117153 -1.438336 15 8 0 -2.079831 -0.062828 0.272550 16 6 0 -0.313735 0.725861 -1.082480 17 6 0 -0.273786 -0.684637 -1.110832 18 1 0 0.014886 1.392804 -1.883532 19 1 0 0.115868 -1.301731 -1.923263 20 6 0 -1.382014 -1.171999 -0.249117 21 8 0 -1.796478 -2.270919 0.083129 22 6 0 -1.471606 1.106812 -0.226130 23 8 0 -1.980609 2.163333 0.111504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204316 0.8785848 0.6741427 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4119193435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.008956 -0.001883 0.023518 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501621267068E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 0.000095900 -0.000023347 0.000244239 2 6 0.000206957 0.000775900 -0.001159523 3 6 -0.000068715 0.001110528 0.001019363 4 6 0.000473840 -0.000176515 0.000041922 5 1 0.000477411 0.000087851 -0.000226333 6 1 -0.000384632 -0.000356511 -0.000273229 7 1 -0.000381581 0.000335484 0.000422894 8 1 0.000487092 -0.000190707 0.000296112 9 1 -0.000481201 -0.000048124 -0.000662024 10 1 -0.000097293 -0.000297240 0.001006005 11 6 -0.000508542 0.000552415 0.000468514 12 1 0.000018060 -0.000128051 -0.000142655 13 6 -0.000473143 -0.001300436 0.000248613 14 1 0.000058826 0.000191453 -0.000221237 15 8 0.000014095 0.000005598 0.000052487 16 6 0.000832150 -0.002615256 -0.002558169 17 6 0.000049429 0.002081735 0.001272258 18 1 0.000076897 -0.000089104 0.000809760 19 1 -0.000008994 0.000040353 -0.000582451 20 6 -0.000253268 0.000457882 -0.000205405 21 8 -0.000046891 0.000011628 0.000002879 22 6 -0.000032417 -0.000474316 0.000089141 23 8 -0.000053981 0.000048780 0.000056839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615256 RMS 0.000684208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798233 RMS 0.000252737 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 11 23 24 25 27 31 35 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 --- -0.09158 0.00134 0.00277 0.00693 0.00837 Eigenvalues --- 0.01079 0.01298 0.01384 0.02102 0.02372 Eigenvalues --- 0.02639 0.02763 0.03113 0.03440 0.03622 Eigenvalues --- 0.03741 0.03925 0.03975 0.03997 0.04190 Eigenvalues --- 0.04337 0.04464 0.04613 0.05131 0.06450 Eigenvalues --- 0.06663 0.07199 0.07207 0.07733 0.08044 Eigenvalues --- 0.08964 0.09726 0.10450 0.10849 0.11725 Eigenvalues --- 0.13004 0.15139 0.16352 0.20391 0.26022 Eigenvalues --- 0.26728 0.29979 0.30536 0.31157 0.31398 Eigenvalues --- 0.31836 0.31983 0.32122 0.32297 0.33240 Eigenvalues --- 0.33418 0.33513 0.34040 0.35995 0.38167 Eigenvalues --- 0.38951 0.42866 0.48232 0.49632 0.54048 Eigenvalues --- 0.57105 1.10500 1.11457 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61759 0.54942 0.13717 -0.12755 -0.12407 D19 D73 D67 D43 D2 1 0.12192 0.12062 0.12002 -0.11921 -0.10939 RFO step: Lambda0=1.598767078D-05 Lambda=-7.63620686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03787078 RMS(Int)= 0.00104386 Iteration 2 RMS(Cart)= 0.00123252 RMS(Int)= 0.00025205 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81421 -0.00033 0.00000 0.00018 0.00035 2.81456 R2 2.87647 0.00010 0.00000 -0.00123 -0.00101 2.87546 R3 2.12386 -0.00016 0.00000 -0.00043 -0.00043 2.12343 R4 2.12887 -0.00002 0.00000 -0.00088 -0.00088 2.12799 R5 2.08184 0.00008 0.00000 0.00255 0.00255 2.08439 R6 2.63294 -0.00067 0.00000 0.00210 0.00212 2.63506 R7 4.14030 0.00030 0.00000 -0.05980 -0.05985 4.08045 R8 2.81617 -0.00025 0.00000 0.00096 0.00096 2.81713 R9 2.08354 0.00012 0.00000 -0.00043 -0.00043 2.08311 R10 2.63516 -0.00023 0.00000 -0.00141 -0.00159 2.63357 R11 4.07705 0.00113 0.00000 0.02897 0.02898 4.10603 R12 2.12443 -0.00001 0.00000 -0.00056 -0.00056 2.12388 R13 2.12738 -0.00004 0.00000 0.00104 0.00104 2.12842 R14 2.07814 -0.00010 0.00000 -0.00090 -0.00090 2.07724 R15 2.63935 0.00051 0.00000 0.00276 0.00259 2.64194 R16 2.07775 -0.00007 0.00000 -0.00011 -0.00011 2.07764 R17 2.66535 -0.00044 0.00000 -0.00349 -0.00361 2.66173 R18 2.66356 -0.00046 0.00000 -0.00145 -0.00157 2.66199 R19 2.66706 -0.00180 0.00000 -0.01313 -0.01302 2.65404 R20 2.06533 -0.00002 0.00000 -0.00038 -0.00038 2.06495 R21 2.81507 0.00006 0.00000 -0.00357 -0.00352 2.81156 R22 2.06377 -0.00004 0.00000 0.00190 0.00190 2.06566 R23 2.80816 0.00029 0.00000 0.00874 0.00878 2.81695 R24 2.30654 0.00000 0.00000 -0.00012 -0.00012 2.30643 R25 2.30618 0.00005 0.00000 0.00056 0.00056 2.30673 A1 1.98176 -0.00004 0.00000 -0.00341 -0.00453 1.97723 A2 1.92732 -0.00016 0.00000 -0.00979 -0.00939 1.91792 A3 1.86695 0.00003 0.00000 0.00974 0.01006 1.87701 A4 1.92001 0.00013 0.00000 0.00995 0.01023 1.93024 A5 1.90251 0.00010 0.00000 0.00128 0.00163 1.90414 A6 1.86046 -0.00006 0.00000 -0.00805 -0.00821 1.85225 A7 2.02790 -0.00007 0.00000 -0.01260 -0.01235 2.01556 A8 2.08632 0.00001 0.00000 0.00343 0.00305 2.08937 A9 1.74493 0.00005 0.00000 -0.01017 -0.01058 1.73436 A10 2.10919 -0.00007 0.00000 -0.00603 -0.00685 2.10234 A11 1.68456 0.00029 0.00000 0.02866 0.02878 1.71333 A12 1.60881 0.00003 0.00000 0.02275 0.02304 1.63185 A13 2.02147 -0.00005 0.00000 -0.00868 -0.00824 2.01323 A14 2.09848 -0.00023 0.00000 -0.01392 -0.01432 2.08416 A15 1.73372 -0.00006 0.00000 0.00891 0.00855 1.74227 A16 2.09170 0.00031 0.00000 0.02424 0.02424 2.11594 A17 1.71234 0.00011 0.00000 -0.00943 -0.00937 1.70297 A18 1.62253 -0.00011 0.00000 -0.00287 -0.00256 1.61997 A19 1.97927 0.00013 0.00000 0.00661 0.00527 1.98455 A20 1.91674 -0.00002 0.00000 0.00608 0.00646 1.92320 A21 1.90834 0.00002 0.00000 -0.00660 -0.00620 1.90214 A22 1.92422 -0.00009 0.00000 -0.00198 -0.00162 1.92260 A23 1.87979 -0.00005 0.00000 -0.01031 -0.00992 1.86987 A24 1.85062 0.00001 0.00000 0.00575 0.00556 1.85618 A25 2.10562 0.00009 0.00000 0.00937 0.00954 2.11516 A26 2.06342 -0.00002 0.00000 -0.00327 -0.00365 2.05977 A27 2.10172 -0.00009 0.00000 -0.00636 -0.00614 2.09558 A28 2.05969 0.00002 0.00000 0.00207 0.00189 2.06158 A29 2.10849 0.00012 0.00000 0.00691 0.00697 2.11546 A30 2.10366 -0.00016 0.00000 -0.01071 -0.01063 2.09303 A31 1.88412 -0.00049 0.00000 -0.00340 -0.00355 1.88057 A32 1.87074 0.00009 0.00000 0.00334 0.00311 1.87385 A33 1.58288 -0.00017 0.00000 -0.02215 -0.02197 1.56090 A34 1.74672 -0.00024 0.00000 -0.01408 -0.01395 1.73278 A35 2.19769 -0.00005 0.00000 -0.00220 -0.00223 2.19546 A36 1.86411 0.00014 0.00000 0.00785 0.00768 1.87179 A37 2.09323 0.00008 0.00000 0.01260 0.01215 2.10538 A38 1.87748 0.00028 0.00000 0.00268 0.00245 1.87994 A39 1.53955 0.00007 0.00000 0.03190 0.03209 1.57165 A40 1.73717 -0.00016 0.00000 0.00876 0.00892 1.74609 A41 2.20155 0.00000 0.00000 -0.00254 -0.00285 2.19870 A42 1.87026 -0.00006 0.00000 -0.00658 -0.00687 1.86339 A43 2.10849 -0.00004 0.00000 -0.01300 -0.01359 2.09490 A44 1.90237 0.00021 0.00000 0.00338 0.00343 1.90580 A45 2.02566 -0.00015 0.00000 -0.00065 -0.00068 2.02498 A46 2.35514 -0.00006 0.00000 -0.00273 -0.00275 2.35239 A47 1.90348 0.00020 0.00000 -0.00055 -0.00049 1.90299 A48 2.02700 -0.00008 0.00000 0.00036 0.00032 2.02732 A49 2.35269 -0.00012 0.00000 0.00023 0.00019 2.35287 D1 -2.88503 -0.00032 0.00000 -0.09608 -0.09597 -2.98100 D2 0.61775 0.00008 0.00000 -0.05061 -0.05056 0.56719 D3 -1.09758 0.00001 0.00000 -0.07223 -0.07217 -1.16975 D4 -0.71915 -0.00031 0.00000 -0.09309 -0.09311 -0.81226 D5 2.78364 0.00009 0.00000 -0.04763 -0.04770 2.73594 D6 1.06831 0.00002 0.00000 -0.06925 -0.06931 0.99900 D7 1.29869 -0.00044 0.00000 -0.10225 -0.10212 1.19657 D8 -1.48170 -0.00004 0.00000 -0.05679 -0.05671 -1.53842 D9 3.08615 -0.00011 0.00000 -0.07841 -0.07832 3.00783 D10 -0.06856 0.00016 0.00000 0.08886 0.08886 0.02030 D11 2.09288 0.00011 0.00000 0.09569 0.09559 2.18847 D12 -2.16653 0.00012 0.00000 0.10229 0.10237 -2.06416 D13 -2.23840 0.00030 0.00000 0.09655 0.09667 -2.14173 D14 -0.07696 0.00026 0.00000 0.10338 0.10340 0.02644 D15 1.94682 0.00027 0.00000 0.10998 0.11018 2.05700 D16 2.01066 0.00024 0.00000 0.09987 0.09981 2.11047 D17 -2.11108 0.00020 0.00000 0.10671 0.10654 -2.00455 D18 -0.08731 0.00021 0.00000 0.11330 0.11332 0.02601 D19 -0.59515 -0.00020 0.00000 -0.01734 -0.01711 -0.61226 D20 2.70688 -0.00003 0.00000 -0.00421 -0.00404 2.70283 D21 2.92477 0.00022 0.00000 0.03152 0.03159 2.95636 D22 -0.05639 0.00039 0.00000 0.04466 0.04465 -0.01174 D23 1.19832 -0.00012 0.00000 -0.01517 -0.01518 1.18314 D24 -1.78284 0.00005 0.00000 -0.00203 -0.00211 -1.78496 D25 1.07926 -0.00007 0.00000 0.00628 0.00571 1.08497 D26 -2.97829 0.00001 0.00000 0.01608 0.01575 -2.96255 D27 -0.86727 -0.00002 0.00000 0.00909 0.00882 -0.85845 D28 3.14065 -0.00006 0.00000 -0.00163 -0.00214 3.13851 D29 -0.91691 0.00002 0.00000 0.00817 0.00790 -0.90901 D30 1.19411 -0.00002 0.00000 0.00117 0.00097 1.19509 D31 -1.02394 -0.00009 0.00000 -0.00090 -0.00099 -1.02494 D32 1.20169 -0.00001 0.00000 0.00891 0.00905 1.21073 D33 -2.97048 -0.00005 0.00000 0.00191 0.00212 -2.96836 D34 3.02212 -0.00034 0.00000 -0.08530 -0.08540 2.93672 D35 0.86476 -0.00034 0.00000 -0.09660 -0.09654 0.76822 D36 -1.14697 -0.00027 0.00000 -0.09663 -0.09678 -1.24375 D37 -0.51725 -0.00019 0.00000 -0.07527 -0.07527 -0.59252 D38 -2.67461 -0.00019 0.00000 -0.08656 -0.08641 -2.76102 D39 1.59684 -0.00012 0.00000 -0.08659 -0.08665 1.51020 D40 1.21064 -0.00042 0.00000 -0.07678 -0.07684 1.13380 D41 -0.94671 -0.00042 0.00000 -0.08808 -0.08798 -1.03469 D42 -2.95844 -0.00035 0.00000 -0.08811 -0.08822 -3.04667 D43 -2.71895 -0.00009 0.00000 0.00662 0.00638 -2.71257 D44 0.59069 0.00007 0.00000 0.00896 0.00864 0.59933 D45 0.00893 -0.00002 0.00000 0.00916 0.00909 0.01802 D46 -2.96462 0.00014 0.00000 0.01150 0.01136 -2.95326 D47 1.77350 0.00010 0.00000 0.00048 0.00053 1.77403 D48 -1.20005 0.00025 0.00000 0.00282 0.00280 -1.19725 D49 -1.06606 0.00013 0.00000 0.00473 0.00530 -1.06077 D50 2.98035 0.00023 0.00000 0.01516 0.01561 2.99596 D51 0.87553 0.00021 0.00000 0.00869 0.00903 0.88456 D52 -3.12536 0.00017 0.00000 0.01404 0.01427 -3.11109 D53 0.92105 0.00027 0.00000 0.02447 0.02458 0.94563 D54 -1.18376 0.00025 0.00000 0.01800 0.01800 -1.16576 D55 1.05098 -0.00014 0.00000 -0.00877 -0.00862 1.04236 D56 -1.18579 -0.00005 0.00000 0.00166 0.00170 -1.18410 D57 2.99257 -0.00006 0.00000 -0.00481 -0.00488 2.98769 D58 -0.02037 0.00006 0.00000 0.03415 0.03404 0.01366 D59 2.96125 -0.00008 0.00000 0.02274 0.02282 2.98407 D60 -2.99431 0.00020 0.00000 0.03492 0.03471 -2.95960 D61 -0.01269 0.00005 0.00000 0.02351 0.02349 0.01080 D62 0.00733 0.00008 0.00000 0.01409 0.01395 0.02128 D63 -3.13168 0.00006 0.00000 0.01549 0.01531 -3.11637 D64 -0.02200 0.00002 0.00000 0.00445 0.00451 -0.01748 D65 3.11440 0.00003 0.00000 0.01089 0.01100 3.12540 D66 -0.01799 0.00007 0.00000 0.01005 0.01003 -0.00796 D67 -1.78065 -0.00026 0.00000 -0.03312 -0.03321 -1.81386 D68 1.83616 -0.00003 0.00000 0.01828 0.01820 1.85436 D69 1.79480 -0.00012 0.00000 -0.01778 -0.01767 1.77713 D70 0.03214 -0.00044 0.00000 -0.06095 -0.06091 -0.02877 D71 -2.63423 -0.00021 0.00000 -0.00956 -0.00951 -2.64374 D72 -1.87756 0.00025 0.00000 0.02127 0.02127 -1.85629 D73 2.64296 -0.00008 0.00000 -0.02190 -0.02197 2.62099 D74 -0.02341 0.00015 0.00000 0.02950 0.02944 0.00602 D75 -1.91800 -0.00014 0.00000 -0.02229 -0.02213 -1.94013 D76 1.23017 -0.00016 0.00000 -0.03044 -0.03033 1.19984 D77 0.02877 -0.00010 0.00000 -0.02177 -0.02194 0.00683 D78 -3.10625 -0.00011 0.00000 -0.02992 -0.03014 -3.13639 D79 2.67761 0.00019 0.00000 0.00920 0.00944 2.68706 D80 -0.45741 0.00017 0.00000 0.00105 0.00124 -0.45617 D81 1.96301 0.00007 0.00000 -0.02356 -0.02375 1.93927 D82 -1.18185 0.00011 0.00000 -0.02533 -0.02545 -1.20731 D83 0.01080 -0.00015 0.00000 -0.02798 -0.02785 -0.01705 D84 -3.13407 -0.00011 0.00000 -0.02976 -0.02956 3.11956 D85 -2.68608 0.00005 0.00000 0.01680 0.01652 -2.66957 D86 0.45224 0.00009 0.00000 0.01503 0.01481 0.46704 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.179436 0.001800 NO RMS Displacement 0.037880 0.001200 NO Predicted change in Energy=-4.689842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325343 1.225645 1.191763 2 6 0 0.110577 0.857522 1.047071 3 6 0 -0.320990 3.532710 1.017262 4 6 0 -1.564186 2.728411 1.190292 5 1 0 -1.930505 0.728456 0.386025 6 1 0 -1.689436 0.795643 2.166747 7 1 0 -2.315049 3.001094 0.399712 8 1 0 -2.018809 3.028129 2.176227 9 1 0 -0.477030 4.604105 0.810120 10 1 0 0.311548 -0.214817 0.884788 11 6 0 0.875662 3.068416 1.560083 12 1 0 1.692140 3.759617 1.812877 13 6 0 1.094311 1.687755 1.583141 14 1 0 2.081318 1.293431 1.864380 15 8 0 -1.618587 1.925111 -2.055880 16 6 0 0.233580 2.929773 -0.995213 17 6 0 0.447148 1.541827 -0.973065 18 1 0 1.012423 3.696220 -0.998544 19 1 0 1.418956 1.041441 -0.981651 20 6 0 -0.720109 0.916227 -1.657327 21 8 0 -1.042307 -0.227857 -1.934644 22 6 0 -1.064709 3.165363 -1.682620 23 8 0 -1.716562 4.155385 -1.974137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489402 0.000000 3 C 2.522246 2.709939 0.000000 4 C 1.521629 2.515069 1.490763 0.000000 5 H 1.123669 2.149339 3.294365 2.186517 0.000000 6 H 1.126082 2.120743 3.268868 2.169042 1.798221 7 H 2.181532 3.301157 2.154125 1.123907 2.304983 8 H 2.167721 3.243580 2.116693 1.126313 2.915667 9 H 3.504180 3.799778 1.102335 2.201060 4.160902 10 H 2.201948 1.103012 3.802842 3.503470 2.483009 11 C 2.894112 2.395117 1.393628 2.491026 3.837760 12 H 3.988985 3.392633 2.176507 3.471983 4.934309 13 C 2.494283 1.394414 2.393147 2.881823 3.391586 14 H 3.473089 2.177575 3.391617 3.975333 4.312709 15 O 3.335030 3.709186 3.703017 3.344530 2.737184 16 C 3.180748 2.912092 2.172818 2.837066 3.381846 17 C 2.815701 2.159283 2.918057 3.183326 2.856910 18 H 4.045532 3.613318 2.422437 3.516614 4.402895 19 H 3.505543 2.421031 3.637236 4.057381 3.631444 20 C 2.929054 2.829709 3.762806 3.479283 2.382352 21 O 3.459363 3.376065 4.834865 4.333256 2.662505 22 C 3.477429 3.762797 2.824434 2.948563 3.311708 23 O 4.331206 4.831359 3.359139 3.474635 4.166531 6 7 8 9 10 6 H 0.000000 7 H 2.894446 0.000000 8 H 2.256673 1.801248 0.000000 9 H 4.220752 2.473134 2.593652 0.000000 10 H 2.582322 4.180478 4.197032 4.883588 0.000000 11 C 3.480412 3.395825 2.959598 2.179578 3.399097 12 H 4.510591 4.316244 3.799769 2.534557 4.308539 13 C 2.980890 3.840455 3.440910 3.401730 2.172601 14 H 3.815469 4.938564 4.462899 4.314763 2.523192 15 O 4.371647 2.769970 4.391760 4.085844 4.117310 16 C 4.272060 2.906271 3.891139 2.562730 3.664550 17 C 3.870427 3.412288 4.267093 3.662158 2.560430 18 H 5.072717 3.675648 4.440032 2.512766 4.397087 19 H 4.431131 4.437476 5.073199 4.415629 2.507614 20 C 3.946856 3.334953 4.565401 4.443853 2.967477 21 O 4.276416 4.182729 5.334253 5.585797 3.127665 22 C 4.563275 2.434428 3.977416 2.937532 4.462206 23 O 5.332497 2.706609 4.311332 3.080565 5.602262 11 12 13 14 15 11 C 0.000000 12 H 1.099228 0.000000 13 C 1.398057 2.168592 0.000000 14 H 2.167205 2.497236 1.099442 0.000000 15 O 4.539120 5.412357 4.545176 5.427408 0.000000 16 C 2.638376 3.271301 2.988541 3.777438 2.359000 17 C 2.988467 3.772277 2.640891 3.283796 2.363610 18 H 2.638070 2.893117 3.271962 3.887451 3.343201 19 H 3.296089 3.908004 2.664821 2.932936 3.340885 20 C 4.186900 5.093735 3.793153 4.515828 1.408529 21 O 5.172730 6.117276 4.539770 5.148197 2.232055 22 C 3.780153 4.491309 4.184482 5.097336 1.408662 23 O 4.515732 5.110515 5.161824 6.111374 2.233920 16 17 18 19 20 16 C 0.000000 17 C 1.404456 0.000000 18 H 1.092725 2.227463 0.000000 19 H 2.229596 1.093102 2.685778 0.000000 20 C 2.324282 1.490664 3.341261 2.246735 0.000000 21 O 3.532852 2.504973 4.527314 2.928674 1.220510 22 C 1.487812 2.329174 2.250388 3.342304 2.275523 23 O 2.502692 3.537579 2.934275 4.529144 3.403738 21 22 23 21 O 0.000000 22 C 3.402641 0.000000 23 O 4.434973 1.220670 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 0.951531 -0.775188 1.429298 2 6 0 1.367867 -1.357146 0.123041 3 6 0 1.369921 1.352730 0.141416 4 6 0 0.968067 0.746293 1.442616 5 1 0 -0.064444 -1.161931 1.713650 6 1 0 1.662837 -1.158285 2.213734 7 1 0 -0.034281 1.142361 1.761359 8 1 0 1.708263 1.097930 2.215299 9 1 0 1.199303 2.438262 0.053934 10 1 0 1.219232 -2.445163 0.019300 11 6 0 2.310518 0.702521 -0.655268 12 1 0 2.921254 1.256530 -1.382164 13 6 0 2.314824 -0.695526 -0.657933 14 1 0 2.937808 -1.240652 -1.381467 15 8 0 -2.077678 0.007876 0.274685 16 6 0 -0.290142 0.701004 -1.099785 17 6 0 -0.289257 -0.703450 -1.097256 18 1 0 0.077392 1.338837 -1.907334 19 1 0 0.055047 -1.346846 -1.911115 20 6 0 -1.429650 -1.132579 -0.238517 21 8 0 -1.898678 -2.209547 0.092840 22 6 0 -1.420815 1.142926 -0.239630 23 8 0 -1.873592 2.225354 0.097090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231849 0.8811403 0.6754326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7112824141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.007659 0.001210 0.018969 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502649182972E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9989 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 0.000165262 0.000276611 0.000273861 2 6 0.000216009 -0.001550436 0.000857935 3 6 -0.001608434 -0.000481334 -0.000371532 4 6 -0.000656003 0.000258218 -0.000057317 5 1 -0.000945997 0.000673347 0.000082719 6 1 0.000175970 -0.000008323 0.000121720 7 1 0.000077736 -0.000316682 -0.000166690 8 1 -0.000200739 0.000168009 -0.000066395 9 1 0.001159705 -0.000000057 0.000179291 10 1 0.000439995 0.000438230 -0.000401700 11 6 0.000622642 -0.001557522 0.000004620 12 1 -0.000356840 0.000569869 0.000062986 13 6 0.000666060 0.002331528 -0.000498183 14 1 -0.000235683 -0.000781998 -0.000246624 15 8 -0.000032593 0.000133183 -0.000277284 16 6 0.000020816 0.006806513 0.001378754 17 6 0.000283348 -0.006580006 -0.001409612 18 1 -0.000263911 0.000428092 -0.000342866 19 1 -0.000003317 -0.000087131 0.000479144 20 6 0.000600168 -0.001948280 0.000032342 21 8 0.000140395 -0.000317434 0.000057031 22 6 -0.000390972 0.001661270 0.000406644 23 8 0.000126384 -0.000115668 -0.000098843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806513 RMS 0.001330659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005975845 RMS 0.000634151 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 11 20 23 24 25 27 29 31 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 --- -0.09078 0.00100 0.00409 0.00541 0.00837 Eigenvalues --- 0.01074 0.01131 0.01377 0.02101 0.02380 Eigenvalues --- 0.02655 0.02762 0.03240 0.03448 0.03614 Eigenvalues --- 0.03739 0.03952 0.03972 0.04037 0.04164 Eigenvalues --- 0.04453 0.04489 0.04624 0.05185 0.06443 Eigenvalues --- 0.06723 0.07198 0.07210 0.07708 0.08098 Eigenvalues --- 0.09133 0.09740 0.10443 0.10866 0.11744 Eigenvalues --- 0.13083 0.15148 0.16388 0.20387 0.26021 Eigenvalues --- 0.26758 0.30001 0.30560 0.31162 0.31477 Eigenvalues --- 0.31873 0.31987 0.32150 0.32298 0.33328 Eigenvalues --- 0.33435 0.33544 0.34153 0.36015 0.38190 Eigenvalues --- 0.38987 0.42911 0.48426 0.49734 0.54749 Eigenvalues --- 0.57640 1.10503 1.11467 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.62070 0.54367 0.13934 -0.13210 -0.12403 D67 D43 D73 D19 D69 1 0.12006 -0.11958 0.11832 0.11720 -0.10750 RFO step: Lambda0=2.454568404D-05 Lambda=-3.88641536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01604957 RMS(Int)= 0.00013329 Iteration 2 RMS(Cart)= 0.00016270 RMS(Int)= 0.00004020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81456 0.00130 0.00000 0.00114 0.00112 2.81568 R2 2.87546 0.00011 0.00000 0.00150 0.00148 2.87694 R3 2.12343 0.00015 0.00000 0.00076 0.00076 2.12418 R4 2.12799 0.00005 0.00000 0.00039 0.00039 2.12837 R5 2.08439 -0.00029 0.00000 -0.00175 -0.00175 2.08264 R6 2.63506 0.00060 0.00000 0.00030 0.00032 2.63538 R7 4.08045 -0.00013 0.00000 0.02661 0.02660 4.10705 R8 2.81713 0.00022 0.00000 -0.00383 -0.00382 2.81331 R9 2.08311 -0.00020 0.00000 -0.00036 -0.00036 2.08275 R10 2.63357 0.00058 0.00000 0.00423 0.00424 2.63781 R11 4.10603 -0.00057 0.00000 -0.01289 -0.01288 4.09316 R12 2.12388 -0.00001 0.00000 -0.00036 -0.00036 2.12352 R13 2.12842 0.00007 0.00000 0.00024 0.00024 2.12866 R14 2.07724 0.00011 0.00000 0.00090 0.00090 2.07813 R15 2.64194 -0.00037 0.00000 -0.00232 -0.00229 2.63965 R16 2.07764 0.00001 0.00000 -0.00009 -0.00009 2.07755 R17 2.66173 0.00157 0.00000 0.00348 0.00347 2.66521 R18 2.66199 0.00158 0.00000 0.00282 0.00281 2.66479 R19 2.65404 0.00598 0.00000 0.01561 0.01561 2.66965 R20 2.06495 0.00011 0.00000 -0.00013 -0.00013 2.06482 R21 2.81156 -0.00003 0.00000 0.00067 0.00067 2.81223 R22 2.06566 0.00003 0.00000 -0.00148 -0.00148 2.06419 R23 2.81695 -0.00028 0.00000 -0.00647 -0.00646 2.81048 R24 2.30643 0.00025 0.00000 0.00003 0.00003 2.30646 R25 2.30673 -0.00014 0.00000 -0.00031 -0.00031 2.30642 A1 1.97723 0.00032 0.00000 0.00470 0.00469 1.98192 A2 1.91792 0.00065 0.00000 0.00807 0.00811 1.92603 A3 1.87701 -0.00021 0.00000 -0.00391 -0.00391 1.87310 A4 1.93024 -0.00076 0.00000 -0.01021 -0.01026 1.91999 A5 1.90414 -0.00008 0.00000 -0.00112 -0.00109 1.90305 A6 1.85225 0.00006 0.00000 0.00244 0.00243 1.85468 A7 2.01556 0.00051 0.00000 0.00771 0.00766 2.02322 A8 2.08937 -0.00055 0.00000 0.00289 0.00286 2.09223 A9 1.73436 0.00073 0.00000 0.00399 0.00402 1.73838 A10 2.10234 0.00011 0.00000 -0.00095 -0.00119 2.10115 A11 1.71333 -0.00063 0.00000 -0.01364 -0.01363 1.69971 A12 1.63185 -0.00028 0.00000 -0.01373 -0.01380 1.61805 A13 2.01323 0.00035 0.00000 0.01164 0.01164 2.02488 A14 2.08416 -0.00007 0.00000 0.00369 0.00369 2.08785 A15 1.74227 0.00099 0.00000 0.00464 0.00461 1.74688 A16 2.11594 -0.00031 0.00000 -0.01491 -0.01491 2.10103 A17 1.70297 -0.00045 0.00000 -0.00778 -0.00779 1.69518 A18 1.61997 -0.00046 0.00000 0.00134 0.00131 1.62128 A19 1.98455 -0.00010 0.00000 -0.00526 -0.00525 1.97930 A20 1.92320 -0.00009 0.00000 -0.00075 -0.00076 1.92244 A21 1.90214 0.00004 0.00000 0.00139 0.00140 1.90355 A22 1.92260 0.00033 0.00000 0.00457 0.00456 1.92716 A23 1.86987 -0.00016 0.00000 0.00022 0.00022 1.87009 A24 1.85618 -0.00001 0.00000 0.00017 0.00017 1.85635 A25 2.11516 -0.00081 0.00000 -0.01124 -0.01123 2.10393 A26 2.05977 0.00031 0.00000 0.00162 0.00159 2.06137 A27 2.09558 0.00052 0.00000 0.01029 0.01029 2.10587 A28 2.06158 0.00016 0.00000 -0.00188 -0.00190 2.05968 A29 2.11546 -0.00096 0.00000 -0.01368 -0.01370 2.10176 A30 2.09303 0.00084 0.00000 0.01695 0.01696 2.10999 A31 1.88057 0.00166 0.00000 0.00390 0.00384 1.88441 A32 1.87385 -0.00029 0.00000 0.00230 0.00224 1.87609 A33 1.56090 0.00006 0.00000 -0.00002 0.00003 1.56093 A34 1.73278 0.00039 0.00000 0.01070 0.01073 1.74350 A35 2.19546 0.00038 0.00000 0.00317 0.00311 2.19857 A36 1.87179 -0.00045 0.00000 -0.00603 -0.00601 1.86577 A37 2.10538 0.00001 0.00000 -0.00319 -0.00323 2.10216 A38 1.87994 -0.00087 0.00000 -0.00746 -0.00756 1.87238 A39 1.57165 0.00005 0.00000 -0.00747 -0.00743 1.56422 A40 1.74609 0.00058 0.00000 -0.00774 -0.00765 1.73844 A41 2.19870 0.00012 0.00000 0.00052 0.00038 2.19908 A42 1.86339 0.00018 0.00000 0.00501 0.00496 1.86834 A43 2.09490 -0.00017 0.00000 0.00662 0.00652 2.10142 A44 1.90580 -0.00082 0.00000 -0.00355 -0.00358 1.90222 A45 2.02498 0.00070 0.00000 0.00293 0.00294 2.02792 A46 2.35239 0.00012 0.00000 0.00062 0.00063 2.35302 A47 1.90299 -0.00056 0.00000 0.00028 0.00024 1.90323 A48 2.02732 0.00026 0.00000 -0.00063 -0.00064 2.02669 A49 2.35287 0.00030 0.00000 0.00037 0.00037 2.35324 D1 -2.98100 0.00008 0.00000 0.01524 0.01530 -2.96571 D2 0.56719 -0.00013 0.00000 -0.00908 -0.00909 0.55810 D3 -1.16975 -0.00010 0.00000 0.00396 0.00403 -1.16572 D4 -0.81226 -0.00018 0.00000 0.01148 0.01152 -0.80074 D5 2.73594 -0.00039 0.00000 -0.01284 -0.01287 2.72307 D6 0.99900 -0.00036 0.00000 0.00020 0.00025 0.99925 D7 1.19657 0.00012 0.00000 0.01642 0.01645 1.21302 D8 -1.53842 -0.00009 0.00000 -0.00791 -0.00794 -1.54636 D9 3.00783 -0.00007 0.00000 0.00513 0.00518 3.01301 D10 0.02030 -0.00014 0.00000 0.00351 0.00351 0.02381 D11 2.18847 0.00014 0.00000 0.00505 0.00504 2.19351 D12 -2.06416 0.00010 0.00000 0.00564 0.00563 -2.05853 D13 -2.14173 -0.00066 0.00000 -0.00274 -0.00271 -2.14444 D14 0.02644 -0.00038 0.00000 -0.00119 -0.00117 0.02527 D15 2.05700 -0.00042 0.00000 -0.00061 -0.00059 2.05641 D16 2.11047 -0.00025 0.00000 0.00081 0.00082 2.11129 D17 -2.00455 0.00003 0.00000 0.00235 0.00235 -2.00219 D18 0.02601 -0.00001 0.00000 0.00294 0.00294 0.02895 D19 -0.61226 0.00033 0.00000 0.01274 0.01272 -0.59954 D20 2.70283 -0.00004 0.00000 0.00190 0.00195 2.70478 D21 2.95636 0.00003 0.00000 -0.01489 -0.01489 2.94146 D22 -0.01174 -0.00034 0.00000 -0.02573 -0.02566 -0.03740 D23 1.18314 0.00091 0.00000 0.00972 0.00967 1.19281 D24 -1.78496 0.00055 0.00000 -0.00111 -0.00110 -1.78606 D25 1.08497 -0.00033 0.00000 -0.02231 -0.02228 1.06269 D26 -2.96255 -0.00040 0.00000 -0.02666 -0.02665 -2.98920 D27 -0.85845 -0.00050 0.00000 -0.02226 -0.02225 -0.88071 D28 3.13851 0.00021 0.00000 -0.01684 -0.01687 3.12164 D29 -0.90901 0.00015 0.00000 -0.02119 -0.02125 -0.93025 D30 1.19509 0.00005 0.00000 -0.01679 -0.01685 1.17824 D31 -1.02494 0.00017 0.00000 -0.02282 -0.02273 -1.04767 D32 1.21073 0.00010 0.00000 -0.02717 -0.02711 1.18362 D33 -2.96836 0.00001 0.00000 -0.02277 -0.02271 -2.99107 D34 2.93672 0.00031 0.00000 0.00266 0.00262 2.93934 D35 0.76822 0.00026 0.00000 0.00398 0.00398 0.77220 D36 -1.24375 0.00019 0.00000 0.00131 0.00130 -1.24244 D37 -0.59252 0.00016 0.00000 0.00041 0.00038 -0.59214 D38 -2.76102 0.00011 0.00000 0.00173 0.00174 -2.75928 D39 1.51020 0.00004 0.00000 -0.00094 -0.00094 1.50926 D40 1.13380 0.00020 0.00000 0.00573 0.00568 1.13949 D41 -1.03469 0.00015 0.00000 0.00706 0.00704 -1.02765 D42 -3.04667 0.00007 0.00000 0.00438 0.00436 -3.04230 D43 -2.71257 0.00035 0.00000 0.00829 0.00829 -2.70429 D44 0.59933 0.00013 0.00000 0.00278 0.00280 0.60213 D45 0.01802 0.00035 0.00000 0.01223 0.01220 0.03022 D46 -2.95326 0.00012 0.00000 0.00672 0.00671 -2.94655 D47 1.77403 -0.00052 0.00000 0.00144 0.00148 1.77551 D48 -1.19725 -0.00074 0.00000 -0.00406 -0.00401 -1.20126 D49 -1.06077 0.00027 0.00000 -0.02088 -0.02094 -1.08171 D50 2.99596 -0.00010 0.00000 -0.02479 -0.02481 2.97115 D51 0.88456 -0.00016 0.00000 -0.02247 -0.02249 0.86207 D52 -3.11109 -0.00022 0.00000 -0.03207 -0.03211 3.13998 D53 0.94563 -0.00059 0.00000 -0.03599 -0.03598 0.90966 D54 -1.16576 -0.00064 0.00000 -0.03367 -0.03366 -1.19942 D55 1.04236 0.00025 0.00000 -0.01604 -0.01610 1.02626 D56 -1.18410 -0.00012 0.00000 -0.01995 -0.01997 -1.20406 D57 2.98769 -0.00017 0.00000 -0.01763 -0.01765 2.97004 D58 0.01366 -0.00010 0.00000 -0.00683 -0.00683 0.00684 D59 2.98407 0.00007 0.00000 0.00074 0.00083 2.98490 D60 -2.95960 -0.00019 0.00000 -0.01010 -0.01014 -2.96974 D61 0.01080 -0.00001 0.00000 -0.00253 -0.00248 0.00832 D62 0.02128 -0.00023 0.00000 0.01723 0.01720 0.03848 D63 -3.11637 -0.00027 0.00000 0.01920 0.01916 -3.09721 D64 -0.01748 0.00020 0.00000 -0.01740 -0.01741 -0.03489 D65 3.12540 0.00011 0.00000 -0.02633 -0.02632 3.09908 D66 -0.00796 -0.00029 0.00000 0.01991 0.01987 0.01191 D67 -1.81386 0.00029 0.00000 0.03575 0.03575 -1.77811 D68 1.85436 0.00008 0.00000 0.01025 0.01024 1.86459 D69 1.77713 -0.00026 0.00000 0.02325 0.02322 1.80035 D70 -0.02877 0.00032 0.00000 0.03909 0.03910 0.01033 D71 -2.64374 0.00012 0.00000 0.01359 0.01359 -2.63015 D72 -1.85629 -0.00042 0.00000 0.00941 0.00937 -1.84692 D73 2.62099 0.00016 0.00000 0.02525 0.02525 2.64624 D74 0.00602 -0.00005 0.00000 -0.00026 -0.00026 0.00576 D75 -1.94013 0.00020 0.00000 0.00592 0.00598 -1.93415 D76 1.19984 0.00031 0.00000 0.01722 0.01726 1.21710 D77 0.00683 -0.00009 0.00000 0.01090 0.01086 0.01769 D78 -3.13639 0.00001 0.00000 0.02219 0.02214 -3.11425 D79 2.68706 -0.00012 0.00000 0.00012 0.00014 2.68720 D80 -0.45617 -0.00001 0.00000 0.01141 0.01142 -0.44474 D81 1.93927 -0.00047 0.00000 -0.02006 -0.02011 1.91916 D82 -1.20731 -0.00041 0.00000 -0.02255 -0.02259 -1.22990 D83 -0.01705 0.00019 0.00000 -0.01042 -0.01037 -0.02741 D84 3.11956 0.00025 0.00000 -0.01291 -0.01285 3.10671 D85 -2.66957 -0.00009 0.00000 -0.03193 -0.03197 -2.70154 D86 0.46704 -0.00004 0.00000 -0.03442 -0.03446 0.43258 Item Value Threshold Converged? Maximum Force 0.005976 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.086460 0.001800 NO RMS Displacement 0.016064 0.001200 NO Predicted change in Energy=-1.876212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332839 1.234288 1.196519 2 6 0 0.100423 0.853846 1.051228 3 6 0 -0.317731 3.530652 1.020429 4 6 0 -1.565903 2.738755 1.197387 5 1 0 -1.949465 0.750054 0.391024 6 1 0 -1.696251 0.805676 2.172606 7 1 0 -2.319704 3.014107 0.410810 8 1 0 -2.013766 3.041137 2.185746 9 1 0 -0.451913 4.605369 0.816215 10 1 0 0.299365 -0.215326 0.872669 11 6 0 0.881017 3.058412 1.557505 12 1 0 1.693625 3.755318 1.809165 13 6 0 1.094722 1.678153 1.577290 14 1 0 2.074852 1.262584 1.851719 15 8 0 -1.616939 1.905395 -2.046685 16 6 0 0.224042 2.940339 -0.991930 17 6 0 0.455523 1.546785 -0.977866 18 1 0 0.991255 3.718273 -1.001981 19 1 0 1.432477 1.058333 -0.966006 20 6 0 -0.697925 0.906241 -1.664275 21 8 0 -0.996554 -0.240601 -1.956251 22 6 0 -1.077383 3.155798 -1.680776 23 8 0 -1.736887 4.136018 -1.987135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489995 0.000000 3 C 2.516891 2.709444 0.000000 4 C 1.522414 2.520097 1.488740 0.000000 5 H 1.124069 2.156080 3.284879 2.179971 0.000000 6 H 1.126287 2.118454 3.263943 2.169065 1.800346 7 H 2.181513 3.306641 2.155540 1.123716 2.294212 8 H 2.169547 3.246716 2.115212 1.126441 2.911052 9 H 3.504976 3.799241 1.102146 2.206924 4.157752 10 H 2.206886 1.102084 3.799340 3.508741 2.494228 11 C 2.891176 2.392854 1.395871 2.493849 3.834165 12 H 3.986278 3.395777 2.172126 3.468746 4.931008 13 C 2.497010 1.394580 2.395176 2.889313 3.396420 14 H 3.470223 2.169383 3.399945 3.982754 4.311779 15 O 3.324074 3.694881 3.706291 3.349790 2.718053 16 C 3.181792 2.922880 2.166005 2.835075 3.381426 17 C 2.832639 2.173357 2.920074 3.199794 2.879689 18 H 4.050309 3.635132 2.416358 3.512226 4.404386 19 H 3.514889 2.425987 3.622362 4.061326 3.657061 20 C 2.948707 2.830911 3.773554 3.507221 2.411431 21 O 3.496904 3.383209 4.852193 4.375632 2.720135 22 C 3.469335 3.761656 2.830918 2.948965 3.292490 23 O 4.326540 4.835288 3.380224 3.481775 4.143137 6 7 8 9 10 6 H 0.000000 7 H 2.893059 0.000000 8 H 2.257936 1.801312 0.000000 9 H 4.222067 2.486988 2.600350 0.000000 10 H 2.591285 4.183548 4.204675 4.879212 0.000000 11 C 3.477856 3.400219 2.962221 2.172393 3.394801 12 H 4.508186 4.314117 3.794287 2.512344 4.311264 13 C 2.984150 3.847565 3.448281 3.397044 2.171255 14 H 3.812211 4.945318 4.471198 4.316367 2.509006 15 O 4.360973 2.786109 4.400097 4.104064 4.085622 16 C 4.273009 2.905816 3.887875 2.549241 3.666146 17 C 3.886496 3.432688 4.282396 3.660206 2.560059 18 H 5.077786 3.668008 4.432862 2.485058 4.412054 19 H 4.438880 4.449667 5.073622 4.394167 2.507365 20 C 3.965907 3.373314 4.594766 4.460594 2.947640 21 O 4.316448 4.236370 5.381511 5.609513 3.111725 22 C 4.555724 2.436836 3.979943 2.954223 4.447471 23 O 5.328816 2.710812 4.323004 3.119330 5.590974 11 12 13 14 15 11 C 0.000000 12 H 1.099701 0.000000 13 C 1.396845 2.174181 0.000000 14 H 2.176419 2.522076 1.099392 0.000000 15 O 4.534249 5.408293 4.531880 5.407410 0.000000 16 C 2.635370 3.266496 2.992004 3.785063 2.360684 17 C 2.982309 3.765376 2.637168 3.272544 2.359253 18 H 2.645475 2.897799 3.290202 3.917677 3.343742 19 H 3.266883 3.878594 2.639433 2.897229 3.344297 20 C 4.183869 5.089354 3.783804 4.491935 1.410366 21 O 5.172547 6.114147 4.532214 5.117982 2.235700 22 C 3.785667 4.496398 4.185268 5.098957 1.410149 23 O 4.536422 5.130813 5.173416 6.125584 2.234640 16 17 18 19 20 16 C 0.000000 17 C 1.412719 0.000000 18 H 1.092656 2.236727 0.000000 19 H 2.236724 1.092321 2.696525 0.000000 20 C 2.332300 1.487244 3.346563 2.247070 0.000000 21 O 3.540926 2.502102 4.531523 2.927116 1.220524 22 C 1.488166 2.330838 2.248645 3.348082 2.281396 23 O 2.503063 3.539691 2.930495 4.534283 3.408099 21 22 23 21 O 0.000000 22 C 3.408511 0.000000 23 O 4.438901 1.220505 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 0.955838 -0.742861 1.447273 2 6 0 1.360173 -1.361099 0.153295 3 6 0 1.384400 1.347941 0.113246 4 6 0 0.986852 0.779143 1.430354 5 1 0 -0.064656 -1.103382 1.750832 6 1 0 1.669404 -1.116116 2.234690 7 1 0 -0.008817 1.190150 1.750439 8 1 0 1.737737 1.140311 2.188376 9 1 0 1.232055 2.432432 -0.010835 10 1 0 1.188622 -2.446023 0.063295 11 6 0 2.312264 0.670167 -0.679312 12 1 0 2.921339 1.214154 -1.415823 13 6 0 2.302584 -0.726439 -0.655360 14 1 0 2.908225 -1.307386 -1.365545 15 8 0 -2.067797 0.010919 0.290158 16 6 0 -0.289105 0.700933 -1.100153 17 6 0 -0.298053 -0.711737 -1.092537 18 1 0 0.069259 1.336067 -1.913834 19 1 0 0.060286 -1.360377 -1.895048 20 6 0 -1.435207 -1.135938 -0.232985 21 8 0 -1.914057 -2.210639 0.091666 22 6 0 -1.417387 1.145384 -0.237550 23 8 0 -1.879097 2.228120 0.085154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196877 0.8789044 0.6740989 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4009928155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006139 -0.001515 0.002036 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503518138413E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9989 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 -0.000006120 -0.000024081 0.000329040 2 6 -0.000618829 0.000101979 -0.001266487 3 6 0.001464759 0.000001731 -0.000804623 4 6 -0.000023400 -0.000441632 0.000483327 5 1 0.000191201 -0.000041778 0.000015051 6 1 0.000041527 -0.000097296 -0.000061579 7 1 0.000225491 -0.000092678 -0.000255704 8 1 -0.000259818 0.000021770 -0.000123631 9 1 -0.000214257 0.000141129 0.000354442 10 1 -0.000169770 -0.000191724 0.000186807 11 6 -0.000340870 -0.000197878 0.000161740 12 1 0.000097307 -0.000477316 -0.000003628 13 6 -0.000663551 0.000655891 0.000127912 14 1 0.000323376 0.000786871 -0.000117181 15 8 0.000420930 -0.000022787 -0.000598300 16 6 0.000166079 -0.002357519 0.000589032 17 6 0.000002654 0.002059884 0.000596446 18 1 0.000064082 -0.000157581 -0.000263772 19 1 0.000162820 0.000135491 -0.000138722 20 6 -0.000385236 0.000884072 0.000237154 21 8 -0.000345364 0.000239562 0.000228838 22 6 0.000069015 -0.000771435 -0.000014349 23 8 -0.000202027 -0.000154677 0.000338186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357519 RMS 0.000553632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313068 RMS 0.000305412 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 11 20 23 24 25 29 31 32 34 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 --- -0.09060 0.00074 0.00331 0.00560 0.00799 Eigenvalues --- 0.01090 0.01125 0.01402 0.02100 0.02373 Eigenvalues --- 0.02671 0.02774 0.03257 0.03458 0.03610 Eigenvalues --- 0.03732 0.03951 0.03976 0.04079 0.04182 Eigenvalues --- 0.04456 0.04488 0.04623 0.05178 0.06474 Eigenvalues --- 0.06754 0.07196 0.07212 0.07694 0.08336 Eigenvalues --- 0.09171 0.09757 0.10492 0.10856 0.11758 Eigenvalues --- 0.13116 0.15150 0.16370 0.20395 0.26022 Eigenvalues --- 0.26771 0.30012 0.30570 0.31157 0.31525 Eigenvalues --- 0.31889 0.31987 0.32167 0.32298 0.33366 Eigenvalues --- 0.33443 0.33559 0.34215 0.36028 0.38211 Eigenvalues --- 0.39001 0.42967 0.48542 0.49833 0.54804 Eigenvalues --- 0.58212 1.10503 1.11477 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61927 0.54692 0.13911 -0.13165 -0.12304 D43 D67 D73 D19 D69 1 -0.12134 0.11797 0.11725 0.11719 -0.10923 RFO step: Lambda0=1.066573631D-06 Lambda=-1.50545212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02312525 RMS(Int)= 0.00025808 Iteration 2 RMS(Cart)= 0.00032509 RMS(Int)= 0.00005701 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81568 -0.00056 0.00000 0.00061 0.00060 2.81629 R2 2.87694 -0.00031 0.00000 -0.00064 -0.00067 2.87627 R3 2.12418 -0.00010 0.00000 0.00013 0.00013 2.12432 R4 2.12837 -0.00003 0.00000 -0.00026 -0.00026 2.12811 R5 2.08264 0.00013 0.00000 0.00025 0.00025 2.08289 R6 2.63538 0.00037 0.00000 0.00012 0.00016 2.63554 R7 4.10705 -0.00052 0.00000 -0.01151 -0.01152 4.09553 R8 2.81331 0.00042 0.00000 0.00004 0.00003 2.81334 R9 2.08275 0.00010 0.00000 -0.00003 -0.00003 2.08273 R10 2.63781 -0.00074 0.00000 -0.00181 -0.00179 2.63603 R11 4.09316 -0.00028 0.00000 0.01518 0.01517 4.10832 R12 2.12352 0.00001 0.00000 0.00083 0.00083 2.12434 R13 2.12866 0.00000 0.00000 -0.00055 -0.00055 2.12812 R14 2.07813 -0.00023 0.00000 -0.00014 -0.00014 2.07799 R15 2.63965 -0.00113 0.00000 0.00051 0.00058 2.64023 R16 2.07755 -0.00004 0.00000 0.00017 0.00017 2.07772 R17 2.66521 -0.00077 0.00000 -0.00092 -0.00093 2.66428 R18 2.66479 -0.00073 0.00000 0.00009 0.00010 2.66490 R19 2.66965 -0.00231 0.00000 -0.00239 -0.00244 2.66721 R20 2.06482 -0.00006 0.00000 -0.00036 -0.00036 2.06446 R21 2.81223 0.00002 0.00000 -0.00111 -0.00110 2.81113 R22 2.06419 0.00008 0.00000 0.00080 0.00080 2.06499 R23 2.81048 0.00013 0.00000 0.00211 0.00209 2.81258 R24 2.30646 -0.00020 0.00000 0.00003 0.00003 2.30649 R25 2.30642 -0.00010 0.00000 0.00006 0.00006 2.30648 A1 1.98192 -0.00026 0.00000 -0.00005 -0.00019 1.98173 A2 1.92603 -0.00015 0.00000 -0.00159 -0.00155 1.92448 A3 1.87310 0.00015 0.00000 -0.00021 -0.00017 1.87293 A4 1.91999 0.00018 0.00000 -0.00088 -0.00087 1.91912 A5 1.90305 0.00014 0.00000 0.00223 0.00229 1.90534 A6 1.85468 -0.00004 0.00000 0.00065 0.00063 1.85531 A7 2.02322 -0.00020 0.00000 -0.00155 -0.00157 2.02164 A8 2.09223 -0.00002 0.00000 -0.00271 -0.00274 2.08949 A9 1.73838 0.00006 0.00000 0.00049 0.00046 1.73883 A10 2.10115 0.00021 0.00000 -0.00053 -0.00055 2.10060 A11 1.69971 0.00016 0.00000 0.00780 0.00786 1.70757 A12 1.61805 -0.00016 0.00000 0.00411 0.00406 1.62211 A13 2.02488 -0.00006 0.00000 -0.00248 -0.00247 2.02240 A14 2.08785 0.00000 0.00000 0.00486 0.00478 2.09262 A15 1.74688 -0.00031 0.00000 -0.00427 -0.00429 1.74259 A16 2.10103 0.00003 0.00000 0.00009 0.00015 2.10118 A17 1.69518 0.00025 0.00000 0.00935 0.00941 1.70459 A18 1.62128 0.00014 0.00000 -0.01102 -0.01104 1.61024 A19 1.97930 0.00005 0.00000 0.00217 0.00202 1.98132 A20 1.92244 -0.00009 0.00000 -0.00266 -0.00265 1.91980 A21 1.90355 0.00003 0.00000 0.00234 0.00240 1.90594 A22 1.92716 -0.00009 0.00000 -0.00364 -0.00359 1.92357 A23 1.87009 0.00009 0.00000 0.00349 0.00352 1.87361 A24 1.85635 0.00002 0.00000 -0.00167 -0.00168 1.85467 A25 2.10393 0.00046 0.00000 0.00013 0.00016 2.10409 A26 2.06137 -0.00008 0.00000 0.00104 0.00098 2.06235 A27 2.10587 -0.00040 0.00000 -0.00195 -0.00193 2.10395 A28 2.05968 0.00025 0.00000 0.00086 0.00082 2.06050 A29 2.10176 0.00070 0.00000 0.00234 0.00235 2.10411 A30 2.10999 -0.00097 0.00000 -0.00414 -0.00413 2.10586 A31 1.88441 -0.00063 0.00000 0.00023 0.00005 1.88447 A32 1.87609 0.00016 0.00000 -0.00230 -0.00251 1.87358 A33 1.56093 0.00000 0.00000 0.00551 0.00560 1.56653 A34 1.74350 -0.00019 0.00000 -0.00934 -0.00924 1.73427 A35 2.19857 -0.00009 0.00000 -0.00119 -0.00118 2.19739 A36 1.86577 0.00007 0.00000 0.00217 0.00214 1.86792 A37 2.10216 0.00002 0.00000 0.00155 0.00156 2.10372 A38 1.87238 0.00025 0.00000 0.00398 0.00377 1.87615 A39 1.56422 0.00010 0.00000 0.00020 0.00028 1.56450 A40 1.73844 -0.00038 0.00000 0.01086 0.01099 1.74943 A41 2.19908 -0.00015 0.00000 -0.00269 -0.00268 2.19640 A42 1.86834 -0.00005 0.00000 -0.00147 -0.00155 1.86679 A43 2.10142 0.00021 0.00000 -0.00306 -0.00310 2.09832 A44 1.90222 0.00033 0.00000 0.00084 0.00068 1.90290 A45 2.02792 -0.00048 0.00000 -0.00076 -0.00069 2.02723 A46 2.35302 0.00016 0.00000 -0.00003 0.00003 2.35305 A47 1.90323 0.00029 0.00000 -0.00043 -0.00055 1.90267 A48 2.02669 -0.00026 0.00000 -0.00028 -0.00025 2.02644 A49 2.35324 -0.00004 0.00000 0.00080 0.00084 2.35407 D1 -2.96571 0.00000 0.00000 0.00620 0.00624 -2.95947 D2 0.55810 0.00000 0.00000 0.01942 0.01942 0.57752 D3 -1.16572 0.00016 0.00000 0.01497 0.01506 -1.15066 D4 -0.80074 -0.00007 0.00000 0.00376 0.00375 -0.79699 D5 2.72307 -0.00008 0.00000 0.01698 0.01694 2.74000 D6 0.99925 0.00009 0.00000 0.01253 0.01258 1.01182 D7 1.21302 -0.00012 0.00000 0.00358 0.00360 1.21662 D8 -1.54636 -0.00012 0.00000 0.01681 0.01678 -1.52958 D9 3.01301 0.00004 0.00000 0.01235 0.01242 3.02543 D10 0.02381 -0.00010 0.00000 -0.03224 -0.03224 -0.00844 D11 2.19351 -0.00026 0.00000 -0.03749 -0.03752 2.15599 D12 -2.05853 -0.00026 0.00000 -0.03965 -0.03966 -2.09819 D13 -2.14444 0.00015 0.00000 -0.02943 -0.02940 -2.17383 D14 0.02527 0.00000 0.00000 -0.03467 -0.03468 -0.00941 D15 2.05641 -0.00001 0.00000 -0.03684 -0.03682 2.01959 D16 2.11129 0.00002 0.00000 -0.03099 -0.03099 2.08030 D17 -2.00219 -0.00014 0.00000 -0.03624 -0.03626 -2.03846 D18 0.02895 -0.00014 0.00000 -0.03840 -0.03841 -0.00945 D19 -0.59954 -0.00013 0.00000 0.00010 0.00010 -0.59943 D20 2.70478 0.00009 0.00000 0.00689 0.00692 2.71171 D21 2.94146 -0.00005 0.00000 0.01417 0.01414 2.95560 D22 -0.03740 0.00017 0.00000 0.02096 0.02097 -0.01644 D23 1.19281 -0.00017 0.00000 0.00265 0.00257 1.19538 D24 -1.78606 0.00005 0.00000 0.00944 0.00939 -1.77666 D25 1.06269 0.00015 0.00000 0.02619 0.02618 1.08887 D26 -2.98920 0.00009 0.00000 0.02431 0.02430 -2.96491 D27 -0.88071 0.00028 0.00000 0.02224 0.02225 -0.85845 D28 3.12164 0.00000 0.00000 0.02672 0.02672 -3.13483 D29 -0.93025 -0.00007 0.00000 0.02484 0.02483 -0.90542 D30 1.17824 0.00013 0.00000 0.02277 0.02279 1.20103 D31 -1.04767 0.00020 0.00000 0.02797 0.02800 -1.01967 D32 1.18362 0.00013 0.00000 0.02609 0.02612 1.20974 D33 -2.99107 0.00033 0.00000 0.02402 0.02407 -2.96700 D34 2.93934 0.00000 0.00000 0.02272 0.02268 2.96202 D35 0.77220 0.00016 0.00000 0.02744 0.02745 0.79965 D36 -1.24244 0.00013 0.00000 0.02935 0.02935 -1.21310 D37 -0.59214 -0.00008 0.00000 0.02929 0.02929 -0.56285 D38 -2.75928 0.00007 0.00000 0.03401 0.03405 -2.72522 D39 1.50926 0.00005 0.00000 0.03593 0.03595 1.54521 D40 1.13949 -0.00010 0.00000 0.01500 0.01490 1.15439 D41 -1.02765 0.00005 0.00000 0.01972 0.01967 -1.00798 D42 -3.04230 0.00002 0.00000 0.02164 0.02157 -3.02073 D43 -2.70429 -0.00011 0.00000 -0.01565 -0.01569 -2.71998 D44 0.60213 0.00007 0.00000 -0.01017 -0.01019 0.59194 D45 0.03022 -0.00022 0.00000 -0.00930 -0.00931 0.02091 D46 -2.94655 -0.00004 0.00000 -0.00383 -0.00381 -2.95036 D47 1.77551 0.00017 0.00000 -0.00501 -0.00495 1.77056 D48 -1.20126 0.00035 0.00000 0.00046 0.00055 -1.20071 D49 -1.08171 -0.00005 0.00000 0.02680 0.02679 -1.05492 D50 2.97115 0.00001 0.00000 0.02646 0.02645 2.99760 D51 0.86207 0.00000 0.00000 0.02466 0.02464 0.88671 D52 3.13998 0.00002 0.00000 0.02790 0.02788 -3.11532 D53 0.90966 0.00008 0.00000 0.02755 0.02754 0.93720 D54 -1.19942 0.00007 0.00000 0.02575 0.02573 -1.17370 D55 1.02626 -0.00007 0.00000 0.02849 0.02847 1.05473 D56 -1.20406 -0.00001 0.00000 0.02815 0.02813 -1.17593 D57 2.97004 -0.00002 0.00000 0.02634 0.02632 2.99636 D58 0.00684 -0.00009 0.00000 -0.00433 -0.00433 0.00250 D59 2.98490 -0.00015 0.00000 -0.01052 -0.01053 2.97437 D60 -2.96974 0.00000 0.00000 0.00095 0.00096 -2.96878 D61 0.00832 -0.00006 0.00000 -0.00524 -0.00523 0.00309 D62 0.03848 -0.00018 0.00000 -0.03263 -0.03269 0.00579 D63 -3.09721 -0.00017 0.00000 -0.03895 -0.03902 -3.13623 D64 -0.03489 0.00017 0.00000 0.02743 0.02747 -0.00742 D65 3.09908 0.00020 0.00000 0.03656 0.03662 3.13570 D66 0.01191 0.00021 0.00000 -0.03216 -0.03217 -0.02026 D67 -1.77811 -0.00006 0.00000 -0.03437 -0.03431 -1.81242 D68 1.86459 -0.00014 0.00000 -0.01893 -0.01890 1.84570 D69 1.80035 0.00030 0.00000 -0.02729 -0.02736 1.77300 D70 0.01033 0.00003 0.00000 -0.02950 -0.02950 -0.01917 D71 -2.63015 -0.00005 0.00000 -0.01406 -0.01408 -2.64423 D72 -1.84692 0.00032 0.00000 -0.02161 -0.02164 -1.86856 D73 2.64624 0.00005 0.00000 -0.02381 -0.02378 2.62246 D74 0.00576 -0.00003 0.00000 -0.00837 -0.00837 -0.00261 D75 -1.93415 -0.00020 0.00000 -0.00586 -0.00569 -1.93984 D76 1.21710 -0.00024 0.00000 -0.01741 -0.01728 1.19982 D77 0.01769 -0.00008 0.00000 -0.01141 -0.01143 0.00626 D78 -3.11425 -0.00012 0.00000 -0.02296 -0.02302 -3.13727 D79 2.68720 -0.00010 0.00000 -0.00707 -0.00706 2.68014 D80 -0.44474 -0.00014 0.00000 -0.01862 -0.01865 -0.46339 D81 1.91916 0.00023 0.00000 0.03372 0.03357 1.95273 D82 -1.22990 0.00020 0.00000 0.04170 0.04158 -1.18832 D83 -0.02741 0.00012 0.00000 0.02552 0.02555 -0.00186 D84 3.10671 0.00009 0.00000 0.03351 0.03356 3.14027 D85 -2.70154 0.00016 0.00000 0.03983 0.03982 -2.66172 D86 0.43258 0.00013 0.00000 0.04782 0.04783 0.48041 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.111793 0.001800 NO RMS Displacement 0.023137 0.001200 NO Predicted change in Energy=-7.879891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323517 1.221389 1.207995 2 6 0 0.112076 0.852661 1.052594 3 6 0 -0.329607 3.527832 1.023193 4 6 0 -1.571520 2.722931 1.184992 5 1 0 -1.942704 0.718054 0.416194 6 1 0 -1.671772 0.804166 2.194327 7 1 0 -2.308255 2.978511 0.375287 8 1 0 -2.049412 3.034336 2.156003 9 1 0 -0.475146 4.602187 0.825011 10 1 0 0.317699 -0.217091 0.884574 11 6 0 0.873207 3.065396 1.557244 12 1 0 1.681842 3.768265 1.804759 13 6 0 1.100566 1.686971 1.574045 14 1 0 2.089458 1.285055 1.837513 15 8 0 -1.607675 1.936926 -2.070605 16 6 0 0.237341 2.935698 -0.990350 17 6 0 0.445282 1.539750 -0.975684 18 1 0 1.018195 3.699734 -0.990143 19 1 0 1.415636 1.037267 -0.979140 20 6 0 -0.721947 0.919735 -1.660044 21 8 0 -1.055713 -0.223801 -1.925833 22 6 0 -1.055170 3.176199 -1.686398 23 8 0 -1.704822 4.167437 -1.978128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490315 0.000000 3 C 2.518271 2.711548 0.000000 4 C 1.522059 2.519908 1.488755 0.000000 5 H 1.124139 2.155284 3.296268 2.179074 0.000000 6 H 1.126147 2.118495 3.254431 2.170361 1.800716 7 H 2.179585 3.291806 2.153273 1.124154 2.290189 8 H 2.170810 3.263319 2.117670 1.126150 2.898876 9 H 3.506594 3.802048 1.102133 2.205272 4.172211 10 H 2.206222 1.102216 3.802982 3.507582 2.490642 11 C 2.889278 2.393781 1.394926 2.496506 3.839448 12 H 3.984329 3.395683 2.171308 3.472923 4.936520 13 C 2.495383 1.394667 2.395329 2.892165 3.397192 14 H 3.471130 2.170968 3.397800 3.986982 4.312768 15 O 3.367782 3.726599 3.706214 3.349332 2.789635 16 C 3.194974 2.920335 2.174031 2.837140 3.413050 17 C 2.828155 2.167263 2.923771 3.183698 2.883572 18 H 4.056799 3.619344 2.428918 3.520224 4.431153 19 H 3.510046 2.421010 3.641171 4.055618 3.650658 20 C 2.945935 2.838749 3.762428 3.473834 2.416958 21 O 3.461383 3.375430 4.826876 4.315845 2.675619 22 C 3.502971 3.776688 2.827008 2.952449 3.354264 23 O 4.356142 4.845011 3.362772 3.479899 4.205663 6 7 8 9 10 6 H 0.000000 7 H 2.905476 0.000000 8 H 2.262242 1.800296 0.000000 9 H 4.210927 2.489752 2.589982 0.000000 10 H 2.591604 4.167359 4.218000 4.884424 0.000000 11 C 3.463517 3.395036 2.983484 2.171624 3.396439 12 H 4.492702 4.311377 3.818937 2.511559 4.311692 13 C 2.974886 3.837337 3.475115 3.397412 2.171107 14 H 3.808598 4.934144 4.504627 4.313435 2.510710 15 O 4.413264 2.749199 4.389037 4.095220 4.132788 16 C 4.281391 2.889093 3.890823 2.565221 3.669043 17 C 3.882264 3.387790 4.273728 3.669907 2.561899 18 H 5.075538 3.667401 4.444232 2.517792 4.398497 19 H 4.433657 4.412512 5.081728 4.420258 2.500462 20 C 3.971360 3.301136 4.560253 4.449367 2.974612 21 O 4.290916 4.137489 5.316415 5.585191 3.128049 22 C 4.589855 2.420712 3.971484 2.945683 4.473151 23 O 5.359297 2.704854 4.300430 3.091715 5.613353 11 12 13 14 15 11 C 0.000000 12 H 1.099627 0.000000 13 C 1.397150 2.173222 0.000000 14 H 2.174266 2.516655 1.099482 0.000000 15 O 4.537566 5.403070 4.547583 5.419143 0.000000 16 C 2.628951 3.254595 2.980034 3.761885 2.359783 17 C 2.987715 3.771766 2.636700 3.268373 2.360346 18 H 2.629180 2.873431 3.260837 3.869615 3.342166 19 H 3.292534 3.908876 2.653326 2.906712 3.337827 20 C 4.183219 5.088927 3.790717 4.502262 1.409876 21 O 5.164433 6.111310 4.533181 5.131425 2.234807 22 C 3.775200 4.475484 4.182761 5.087540 1.410203 23 O 4.512160 5.093041 5.161477 6.104409 2.234539 16 17 18 19 20 16 C 0.000000 17 C 1.411427 0.000000 18 H 1.092466 2.234719 0.000000 19 H 2.234401 1.092743 2.691990 0.000000 20 C 2.330843 1.488352 3.347425 2.246487 0.000000 21 O 3.539710 2.503174 4.535497 2.931566 1.220540 22 C 1.487585 2.331188 2.248933 3.343670 2.281088 23 O 2.502974 3.540139 2.934226 4.531357 3.408047 21 22 23 21 O 0.000000 22 C 3.408420 0.000000 23 O 4.439262 1.220535 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 0.979094 -0.780908 1.427865 2 6 0 1.387358 -1.350569 0.112629 3 6 0 1.358052 1.360442 0.157944 4 6 0 0.956666 0.740813 1.450747 5 1 0 -0.025255 -1.184062 1.731903 6 1 0 1.714253 -1.151471 2.196261 7 1 0 -0.061638 1.105703 1.756747 8 1 0 1.673421 1.110036 2.236974 9 1 0 1.188644 2.446063 0.071787 10 1 0 1.246335 -2.437422 -0.004602 11 6 0 2.297353 0.726107 -0.655168 12 1 0 2.892928 1.303756 -1.376827 13 6 0 2.313874 -0.670765 -0.677644 14 1 0 2.924177 -1.212423 -1.414527 15 8 0 -2.085152 -0.006662 0.264724 16 6 0 -0.294408 0.708691 -1.095455 17 6 0 -0.288749 -0.702721 -1.098975 18 1 0 0.067957 1.352771 -1.900026 19 1 0 0.063572 -1.339177 -1.914376 20 6 0 -1.421739 -1.143549 -0.240374 21 8 0 -1.872743 -2.225280 0.100466 22 6 0 -1.432146 1.137514 -0.238383 23 8 0 -1.894170 2.213928 0.104506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194256 0.8801850 0.6748144 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4591575603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.008601 0.000449 -0.006463 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503877759878E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 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 0.000179142 -0.000098344 0.000003428 2 6 -0.000642792 0.000200046 -0.000034181 3 6 0.001383552 -0.000197147 -0.000336392 4 6 -0.000219533 -0.000280298 0.000105490 5 1 0.000118020 -0.000075649 0.000092661 6 1 0.000007902 0.000004908 -0.000011489 7 1 0.000004023 0.000022577 -0.000015063 8 1 0.000000244 -0.000061350 0.000040203 9 1 -0.000040229 0.000102767 -0.000103597 10 1 -0.000071516 -0.000010755 -0.000254381 11 6 -0.000396575 -0.000313029 0.000001140 12 1 0.000066122 -0.000312063 0.000214001 13 6 -0.000373859 0.000555734 -0.000301063 14 1 0.000078414 0.000458240 0.000121058 15 8 -0.000044561 -0.000015680 0.000308139 16 6 -0.000021735 -0.001034649 0.000184934 17 6 0.000297203 0.000999427 -0.000196684 18 1 -0.000103741 0.000064088 -0.000076230 19 1 0.000013362 -0.000008214 0.000292713 20 6 -0.000187339 0.000528356 0.000201555 21 8 -0.000003791 0.000205608 -0.000241940 22 6 -0.000131252 -0.000630617 0.000192059 23 8 0.000088939 -0.000103957 -0.000186359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383552 RMS 0.000327404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136085 RMS 0.000188945 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 11 20 23 24 25 27 29 31 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 --- -0.09048 0.00098 0.00325 0.00705 0.00796 Eigenvalues --- 0.01003 0.01108 0.01382 0.02101 0.02368 Eigenvalues --- 0.02653 0.02778 0.03275 0.03454 0.03595 Eigenvalues --- 0.03723 0.03941 0.03978 0.04138 0.04235 Eigenvalues --- 0.04460 0.04517 0.04600 0.05218 0.06475 Eigenvalues --- 0.06764 0.07197 0.07217 0.07706 0.08399 Eigenvalues --- 0.09250 0.09778 0.10471 0.10868 0.11782 Eigenvalues --- 0.13186 0.15155 0.16412 0.20406 0.26025 Eigenvalues --- 0.26776 0.30023 0.30576 0.31168 0.31538 Eigenvalues --- 0.31907 0.31990 0.32184 0.32298 0.33398 Eigenvalues --- 0.33450 0.33594 0.34269 0.36045 0.38270 Eigenvalues --- 0.39015 0.42997 0.48867 0.49839 0.54919 Eigenvalues --- 0.58599 1.10504 1.11483 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 R6 1 0.61842 0.54768 0.13857 -0.13293 -0.12319 D67 D43 D73 D19 D69 1 0.12220 -0.12076 0.11740 0.11433 -0.10776 RFO step: Lambda0=4.621832560D-07 Lambda=-1.08015193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01239481 RMS(Int)= 0.00009741 Iteration 2 RMS(Cart)= 0.00011672 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81629 -0.00053 0.00000 -0.00224 -0.00224 2.81404 R2 2.87627 -0.00022 0.00000 0.00009 0.00011 2.87638 R3 2.12432 -0.00010 0.00000 -0.00082 -0.00082 2.12349 R4 2.12811 -0.00001 0.00000 0.00027 0.00027 2.12838 R5 2.08289 0.00004 0.00000 0.00001 0.00001 2.08289 R6 2.63554 0.00009 0.00000 -0.00028 -0.00028 2.63526 R7 4.09553 -0.00022 0.00000 -0.00220 -0.00220 4.09334 R8 2.81334 0.00040 0.00000 0.00439 0.00440 2.81774 R9 2.08273 0.00012 0.00000 0.00060 0.00060 2.08333 R10 2.63603 -0.00060 0.00000 -0.00360 -0.00361 2.63242 R11 4.10832 -0.00027 0.00000 -0.00209 -0.00209 4.10623 R12 2.12434 0.00001 0.00000 -0.00028 -0.00028 2.12406 R13 2.12812 0.00002 0.00000 -0.00013 -0.00013 2.12798 R14 2.07799 -0.00010 0.00000 -0.00023 -0.00023 2.07776 R15 2.64023 -0.00090 0.00000 -0.00250 -0.00251 2.63772 R16 2.07772 -0.00007 0.00000 -0.00016 -0.00016 2.07756 R17 2.66428 -0.00048 0.00000 -0.00152 -0.00153 2.66275 R18 2.66490 -0.00050 0.00000 -0.00198 -0.00200 2.66290 R19 2.66721 -0.00114 0.00000 -0.00406 -0.00405 2.66316 R20 2.06446 -0.00003 0.00000 -0.00014 -0.00014 2.06433 R21 2.81113 0.00000 0.00000 0.00130 0.00129 2.81242 R22 2.06499 0.00001 0.00000 -0.00009 -0.00009 2.06489 R23 2.81258 0.00000 0.00000 0.00009 0.00011 2.81268 R24 2.30649 -0.00014 0.00000 -0.00011 -0.00011 2.30638 R25 2.30648 -0.00009 0.00000 -0.00005 -0.00005 2.30643 A1 1.98173 -0.00019 0.00000 -0.00149 -0.00159 1.98013 A2 1.92448 -0.00004 0.00000 0.00197 0.00199 1.92648 A3 1.87293 0.00007 0.00000 -0.00250 -0.00248 1.87045 A4 1.91912 0.00012 0.00000 0.00182 0.00186 1.92097 A5 1.90534 0.00008 0.00000 -0.00080 -0.00079 1.90456 A6 1.85531 -0.00004 0.00000 0.00104 0.00102 1.85633 A7 2.02164 -0.00011 0.00000 0.00062 0.00068 2.02232 A8 2.08949 -0.00001 0.00000 -0.00397 -0.00400 2.08549 A9 1.73883 0.00013 0.00000 0.01028 0.01026 1.74909 A10 2.10060 0.00014 0.00000 0.00606 0.00601 2.10661 A11 1.70757 -0.00003 0.00000 -0.01315 -0.01313 1.69445 A12 1.62211 -0.00013 0.00000 -0.00370 -0.00368 1.61843 A13 2.02240 -0.00002 0.00000 -0.00009 -0.00009 2.02232 A14 2.09262 -0.00009 0.00000 -0.00285 -0.00286 2.08977 A15 1.74259 -0.00013 0.00000 -0.00762 -0.00765 1.73494 A16 2.10118 0.00009 0.00000 0.00288 0.00289 2.10408 A17 1.70459 0.00002 0.00000 -0.00340 -0.00341 1.70118 A18 1.61024 0.00018 0.00000 0.01091 0.01091 1.62115 A19 1.98132 0.00001 0.00000 0.00049 0.00040 1.98171 A20 1.91980 -0.00003 0.00000 0.00042 0.00045 1.92024 A21 1.90594 0.00000 0.00000 -0.00147 -0.00145 1.90449 A22 1.92357 -0.00001 0.00000 0.00020 0.00023 1.92381 A23 1.87361 0.00002 0.00000 0.00113 0.00116 1.87476 A24 1.85467 0.00001 0.00000 -0.00087 -0.00088 1.85378 A25 2.10409 0.00036 0.00000 0.00856 0.00859 2.11268 A26 2.06235 -0.00005 0.00000 -0.00027 -0.00032 2.06202 A27 2.10395 -0.00032 0.00000 -0.00785 -0.00783 2.09612 A28 2.06050 0.00022 0.00000 0.00154 0.00149 2.06199 A29 2.10411 0.00040 0.00000 0.01017 0.01020 2.11431 A30 2.10586 -0.00062 0.00000 -0.01127 -0.01125 2.09461 A31 1.88447 -0.00033 0.00000 -0.00180 -0.00186 1.88260 A32 1.87358 0.00004 0.00000 -0.00092 -0.00096 1.87262 A33 1.56653 -0.00006 0.00000 -0.00296 -0.00293 1.56360 A34 1.73427 0.00003 0.00000 0.00214 0.00215 1.73642 A35 2.19739 -0.00001 0.00000 0.00481 0.00483 2.20222 A36 1.86792 -0.00002 0.00000 -0.00106 -0.00107 1.86685 A37 2.10372 0.00003 0.00000 -0.00281 -0.00281 2.10091 A38 1.87615 0.00011 0.00000 0.00216 0.00208 1.87823 A39 1.56450 0.00002 0.00000 -0.00249 -0.00246 1.56204 A40 1.74943 -0.00018 0.00000 -0.01661 -0.01656 1.73286 A41 2.19640 -0.00006 0.00000 0.00360 0.00359 2.19999 A42 1.86679 -0.00004 0.00000 0.00031 0.00026 1.86705 A43 2.09832 0.00013 0.00000 0.00447 0.00438 2.10270 A44 1.90290 0.00020 0.00000 0.00099 0.00098 1.90388 A45 2.02723 -0.00031 0.00000 -0.00179 -0.00178 2.02545 A46 2.35305 0.00010 0.00000 0.00080 0.00080 2.35385 A47 1.90267 0.00019 0.00000 0.00140 0.00134 1.90402 A48 2.02644 -0.00019 0.00000 -0.00079 -0.00078 2.02566 A49 2.35407 -0.00001 0.00000 -0.00060 -0.00059 2.35348 D1 -2.95947 0.00007 0.00000 0.02811 0.02808 -2.93139 D2 0.57752 0.00001 0.00000 0.01952 0.01951 0.59703 D3 -1.15066 0.00008 0.00000 0.01872 0.01873 -1.13193 D4 -0.79699 0.00007 0.00000 0.03092 0.03089 -0.76609 D5 2.74000 0.00000 0.00000 0.02233 0.02232 2.76232 D6 1.01182 0.00008 0.00000 0.02153 0.02154 1.03336 D7 1.21662 0.00004 0.00000 0.03177 0.03176 1.24838 D8 -1.52958 -0.00003 0.00000 0.02319 0.02319 -1.50639 D9 3.02543 0.00005 0.00000 0.02239 0.02241 3.04784 D10 -0.00844 -0.00002 0.00000 -0.02268 -0.02268 -0.03112 D11 2.15599 -0.00006 0.00000 -0.02174 -0.02174 2.13425 D12 -2.09819 -0.00006 0.00000 -0.02340 -0.02339 -2.12159 D13 -2.17383 0.00007 0.00000 -0.02557 -0.02557 -2.19940 D14 -0.00941 0.00003 0.00000 -0.02463 -0.02463 -0.03404 D15 2.01959 0.00003 0.00000 -0.02629 -0.02628 1.99332 D16 2.08030 0.00000 0.00000 -0.02739 -0.02740 2.05290 D17 -2.03846 -0.00003 0.00000 -0.02644 -0.02646 -2.06492 D18 -0.00945 -0.00003 0.00000 -0.02811 -0.02811 -0.03756 D19 -0.59943 -0.00013 0.00000 -0.00066 -0.00065 -0.60008 D20 2.71171 -0.00008 0.00000 -0.00246 -0.00245 2.70926 D21 2.95560 -0.00014 0.00000 -0.00826 -0.00829 2.94732 D22 -0.01644 -0.00009 0.00000 -0.01005 -0.01009 -0.02653 D23 1.19538 -0.00006 0.00000 0.00839 0.00838 1.20376 D24 -1.77666 -0.00001 0.00000 0.00659 0.00658 -1.77009 D25 1.08887 0.00007 0.00000 -0.01468 -0.01471 1.07417 D26 -2.96491 0.00005 0.00000 -0.01128 -0.01132 -2.97623 D27 -0.85845 0.00016 0.00000 -0.00889 -0.00889 -0.86734 D28 -3.13483 -0.00002 0.00000 -0.01499 -0.01504 3.13332 D29 -0.90542 -0.00005 0.00000 -0.01160 -0.01165 -0.91708 D30 1.20103 0.00007 0.00000 -0.00920 -0.00922 1.19181 D31 -1.01967 0.00009 0.00000 -0.01141 -0.01140 -1.03107 D32 1.20974 0.00007 0.00000 -0.00802 -0.00802 1.20172 D33 -2.96700 0.00018 0.00000 -0.00562 -0.00559 -2.97258 D34 2.96202 -0.00007 0.00000 0.00851 0.00850 2.97053 D35 0.79965 -0.00003 0.00000 0.00744 0.00745 0.80710 D36 -1.21310 -0.00005 0.00000 0.00774 0.00773 -1.20537 D37 -0.56285 -0.00012 0.00000 0.00903 0.00904 -0.55381 D38 -2.72522 -0.00008 0.00000 0.00797 0.00798 -2.71724 D39 1.54521 -0.00010 0.00000 0.00827 0.00827 1.55348 D40 1.15439 -0.00001 0.00000 0.01657 0.01656 1.17095 D41 -1.00798 0.00003 0.00000 0.01551 0.01550 -0.99248 D42 -3.02073 0.00001 0.00000 0.01580 0.01579 -3.00494 D43 -2.71998 0.00005 0.00000 0.01331 0.01329 -2.70669 D44 0.59194 0.00012 0.00000 0.01116 0.01114 0.60308 D45 0.02091 -0.00003 0.00000 0.01312 0.01312 0.03402 D46 -2.95036 0.00004 0.00000 0.01098 0.01097 -2.93939 D47 1.77056 0.00012 0.00000 0.01615 0.01618 1.78674 D48 -1.20071 0.00018 0.00000 0.01400 0.01404 -1.18667 D49 -1.05492 -0.00008 0.00000 -0.01416 -0.01410 -1.06902 D50 2.99760 -0.00005 0.00000 -0.01795 -0.01791 2.97969 D51 0.88671 -0.00008 0.00000 -0.01473 -0.01469 0.87201 D52 -3.11532 -0.00003 0.00000 -0.01129 -0.01128 -3.12660 D53 0.93720 0.00000 0.00000 -0.01508 -0.01509 0.92211 D54 -1.17370 -0.00003 0.00000 -0.01186 -0.01187 -1.18557 D55 1.05473 -0.00015 0.00000 -0.01576 -0.01576 1.03897 D56 -1.17593 -0.00013 0.00000 -0.01955 -0.01957 -1.19550 D57 2.99636 -0.00015 0.00000 -0.01633 -0.01635 2.98001 D58 0.00250 -0.00010 0.00000 -0.01566 -0.01567 -0.01316 D59 2.97437 -0.00005 0.00000 -0.01169 -0.01173 2.96264 D60 -2.96878 -0.00011 0.00000 -0.01947 -0.01945 -2.98823 D61 0.00309 -0.00005 0.00000 -0.01550 -0.01551 -0.01243 D62 0.00579 0.00009 0.00000 0.01663 0.01661 0.02240 D63 -3.13623 0.00011 0.00000 0.02105 0.02102 -3.11521 D64 -0.00742 -0.00008 0.00000 -0.01930 -0.01928 -0.02670 D65 3.13570 -0.00012 0.00000 -0.02750 -0.02747 3.10823 D66 -0.02026 0.00022 0.00000 0.01503 0.01501 -0.00525 D67 -1.81242 0.00013 0.00000 0.01483 0.01483 -1.79759 D68 1.84570 0.00005 0.00000 -0.00267 -0.00268 1.84302 D69 1.77300 0.00017 0.00000 0.01268 0.01267 1.78567 D70 -0.01917 0.00008 0.00000 0.01249 0.01249 -0.00668 D71 -2.64423 -0.00001 0.00000 -0.00502 -0.00502 -2.64925 D72 -1.86856 0.00019 0.00000 0.01343 0.01343 -1.85514 D73 2.62246 0.00010 0.00000 0.01324 0.01324 2.63570 D74 -0.00261 0.00001 0.00000 -0.00427 -0.00426 -0.00687 D75 -1.93984 0.00000 0.00000 0.01512 0.01518 -1.92466 D76 1.19982 0.00005 0.00000 0.02551 0.02555 1.22537 D77 0.00626 0.00004 0.00000 0.01465 0.01466 0.02092 D78 -3.13727 0.00009 0.00000 0.02504 0.02503 -3.11223 D79 2.68014 0.00005 0.00000 0.01795 0.01795 2.69810 D80 -0.46339 0.00010 0.00000 0.02833 0.02833 -0.43506 D81 1.95273 -0.00003 0.00000 -0.01166 -0.01167 1.94105 D82 -1.18832 -0.00006 0.00000 -0.01726 -0.01727 -1.20559 D83 -0.00186 -0.00006 0.00000 -0.00744 -0.00744 -0.00930 D84 3.14027 -0.00010 0.00000 -0.01304 -0.01303 3.12724 D85 -2.66172 -0.00008 0.00000 -0.02355 -0.02358 -2.68530 D86 0.48041 -0.00011 0.00000 -0.02915 -0.02918 0.45124 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.059211 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy=-5.533499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325052 1.223192 1.210710 2 6 0 0.107185 0.851354 1.043568 3 6 0 -0.321650 3.527883 1.023793 4 6 0 -1.569017 2.725229 1.175950 5 1 0 -1.955293 0.712178 0.433299 6 1 0 -1.659669 0.817993 2.206891 7 1 0 -2.296182 2.978148 0.357016 8 1 0 -2.058110 3.041855 2.139585 9 1 0 -0.462718 4.603206 0.825867 10 1 0 0.308220 -0.216004 0.855893 11 6 0 0.872554 3.058308 1.565896 12 1 0 1.683371 3.750031 1.836092 13 6 0 1.097564 1.680743 1.568877 14 1 0 2.089876 1.286202 1.830278 15 8 0 -1.619190 1.928029 -2.046302 16 6 0 0.235037 2.940110 -0.992694 17 6 0 0.451396 1.547608 -0.978495 18 1 0 1.007344 3.712676 -0.996207 19 1 0 1.423087 1.047827 -0.974929 20 6 0 -0.718205 0.919260 -1.651229 21 8 0 -1.042625 -0.225532 -1.922857 22 6 0 -1.063254 3.170788 -1.682746 23 8 0 -1.710626 4.158523 -1.990852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489128 0.000000 3 C 2.520586 2.710738 0.000000 4 C 1.522117 2.517654 1.491083 0.000000 5 H 1.123703 2.155369 3.308424 2.180163 0.000000 6 H 1.126291 2.115705 3.245538 2.169932 1.801172 7 H 2.179853 3.281887 2.155360 1.124007 2.292737 8 H 2.169727 3.269258 2.120498 1.126081 2.889529 9 H 3.509447 3.801129 1.102449 2.207545 4.185928 10 H 2.205619 1.102220 3.800213 3.503898 2.482660 11 C 2.885009 2.393588 1.393018 2.494848 3.844974 12 H 3.978269 3.393344 2.174692 3.473331 4.943304 13 C 2.491326 1.394521 2.392324 2.890674 3.398176 14 H 3.471248 2.176940 3.389839 3.985779 4.317922 15 O 3.345361 3.699581 3.697111 3.319783 2.782028 16 C 3.199481 2.919865 2.172923 2.829099 3.434339 17 C 2.837892 2.166100 2.920316 3.179700 2.912604 18 H 4.063014 3.627414 2.425031 3.511546 4.452381 19 H 3.515685 2.417546 3.631760 4.048783 3.675489 20 C 2.941315 2.819186 3.757381 3.460974 2.432802 21 O 3.463785 3.358783 4.826042 4.311227 2.695131 22 C 3.497678 3.765964 2.828930 2.937084 3.364244 23 O 4.360600 4.842469 3.378616 3.478940 4.220623 6 7 8 9 10 6 H 0.000000 7 H 2.914354 0.000000 8 H 2.260275 1.799525 0.000000 9 H 4.203303 2.494439 2.590165 0.000000 10 H 2.601333 4.151433 4.226231 4.880577 0.000000 11 C 3.441226 3.392448 2.986333 2.171936 3.397602 12 H 4.462090 4.315126 3.819987 2.520746 4.310599 13 C 2.958671 3.830063 3.483764 3.395193 2.174641 14 H 3.797386 4.926529 4.514840 4.304311 2.525935 15 O 4.395847 2.708691 4.353724 4.091865 4.090785 16 C 4.281429 2.868839 3.883304 2.561233 3.658372 17 C 3.890452 3.373310 4.272332 3.664424 2.548687 18 H 5.074641 3.644726 4.436238 2.504812 4.399270 19 H 4.436236 4.396951 5.078886 4.409065 2.488394 20 C 3.972619 3.280561 4.546540 4.446654 2.937351 21 O 4.304010 4.127080 5.311352 5.586456 3.089712 22 C 4.584826 2.391202 3.951782 2.950526 4.449268 23 O 5.364959 2.692331 4.292809 3.112704 5.596086 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 C 1.395824 2.167146 0.000000 14 H 2.166133 2.497145 1.099398 0.000000 15 O 4.531479 5.412909 4.528954 5.403423 0.000000 16 C 2.639466 3.279583 2.981879 3.760985 2.360627 17 C 2.988899 3.780255 2.631419 3.262231 2.360563 18 H 2.647781 2.912100 3.273614 3.879261 3.344599 19 H 3.286475 3.907876 2.641496 2.893201 3.343359 20 C 4.178030 5.093352 3.774382 4.487856 1.409067 21 O 5.159740 6.112761 4.517356 5.117022 2.232821 22 C 3.783343 4.501298 4.178806 5.082836 1.409144 23 O 4.531418 5.131430 5.166914 6.106969 2.233056 16 17 18 19 20 16 C 0.000000 17 C 1.409282 0.000000 18 H 1.092395 2.235377 0.000000 19 H 2.234394 1.092693 2.697168 0.000000 20 C 2.329415 1.488408 3.348095 2.249232 0.000000 21 O 3.538208 2.503586 4.535475 2.932532 1.220484 22 C 1.488269 2.329130 2.247744 3.345125 2.278031 23 O 2.503289 3.537807 2.928388 4.530859 3.404859 21 22 23 21 O 0.000000 22 C 3.404860 0.000000 23 O 4.435176 1.220508 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 0.979306 -0.771949 1.432995 2 6 0 1.378975 -1.346447 0.118568 3 6 0 1.358215 1.364035 0.149502 4 6 0 0.944712 0.749737 1.443713 5 1 0 -0.016610 -1.182457 1.752907 6 1 0 1.728960 -1.129341 2.193798 7 1 0 -0.079657 1.109342 1.734820 8 1 0 1.648299 1.129084 2.236883 9 1 0 1.188901 2.449417 0.056372 10 1 0 1.220702 -2.430725 -0.000514 11 6 0 2.303790 0.723795 -0.648295 12 1 0 2.920490 1.289461 -1.361465 13 6 0 2.309629 -0.671832 -0.671030 14 1 0 2.922388 -1.207204 -1.410339 15 8 0 -2.069201 -0.015848 0.281317 16 6 0 -0.297054 0.711820 -1.098015 17 6 0 -0.285395 -0.697388 -1.106415 18 1 0 0.059284 1.364407 -1.898315 19 1 0 0.076894 -1.332629 -1.918323 20 6 0 -1.410023 -1.146401 -0.240991 21 8 0 -1.861179 -2.230787 0.090889 22 6 0 -1.434770 1.131489 -0.235213 23 8 0 -1.913866 2.204073 0.095952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210359 0.8820993 0.6763938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7258128902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000760 0.000607 -0.001562 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503595786886E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 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 -0.000258969 0.000360320 0.000231705 2 6 0.000838137 -0.000320789 -0.000164867 3 6 -0.001944380 0.000154497 -0.000337321 4 6 0.000401417 0.000571427 0.000091144 5 1 0.000093513 0.000028575 -0.000227888 6 1 -0.000189151 -0.000073416 -0.000051024 7 1 -0.000148119 0.000038069 0.000171418 8 1 0.000169451 0.000065750 0.000036073 9 1 -0.000062605 -0.000165825 0.000207816 10 1 0.000169305 -0.000056104 0.000432654 11 6 0.000858364 0.000699213 0.000341692 12 1 -0.000164605 0.000496951 -0.000369771 13 6 0.000229395 -0.001162239 0.000572317 14 1 -0.000157400 -0.000758724 -0.000081529 15 8 -0.000071885 -0.000088082 -0.000339951 16 6 -0.000258254 0.000630361 -0.000148010 17 6 0.000014754 -0.000546790 0.000074109 18 1 0.000166376 -0.000108256 -0.000063386 19 1 0.000004016 0.000071214 -0.000249085 20 6 0.000175650 -0.000470341 -0.000229013 21 8 0.000032806 -0.000348590 0.000136212 22 6 0.000253948 0.000729592 -0.000248452 23 8 -0.000151764 0.000253186 0.000215157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944380 RMS 0.000422929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494196 RMS 0.000263633 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 11 23 24 25 27 29 31 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 --- -0.08960 0.00159 0.00314 0.00778 0.00795 Eigenvalues --- 0.01064 0.01174 0.01385 0.02086 0.02348 Eigenvalues --- 0.02644 0.02781 0.03268 0.03447 0.03595 Eigenvalues --- 0.03705 0.03922 0.03979 0.04129 0.04227 Eigenvalues --- 0.04478 0.04523 0.04584 0.05227 0.06452 Eigenvalues --- 0.06774 0.07195 0.07219 0.07700 0.08460 Eigenvalues --- 0.09308 0.09853 0.10460 0.10856 0.11790 Eigenvalues --- 0.13199 0.15153 0.16410 0.20468 0.26022 Eigenvalues --- 0.26800 0.30026 0.30574 0.31162 0.31541 Eigenvalues --- 0.31912 0.31994 0.32188 0.32298 0.33412 Eigenvalues --- 0.33454 0.33607 0.34295 0.36045 0.38294 Eigenvalues --- 0.39018 0.43053 0.49119 0.49855 0.54981 Eigenvalues --- 0.58783 1.10504 1.11493 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D67 1 -0.61672 -0.54732 -0.13708 0.13360 -0.12446 R6 D73 D19 D43 D69 1 0.12222 -0.12010 -0.11371 0.11369 0.10929 RFO step: Lambda0=1.445720224D-06 Lambda=-1.21684605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300244 RMS(Int)= 0.00010879 Iteration 2 RMS(Cart)= 0.00012958 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81404 0.00070 0.00000 0.00091 0.00090 2.81495 R2 2.87638 0.00034 0.00000 -0.00027 -0.00028 2.87611 R3 2.12349 0.00009 0.00000 0.00054 0.00054 2.12403 R4 2.12838 0.00004 0.00000 -0.00026 -0.00026 2.12812 R5 2.08289 0.00001 0.00000 0.00013 0.00013 2.08302 R6 2.63526 -0.00035 0.00000 -0.00026 -0.00026 2.63501 R7 4.09334 0.00056 0.00000 0.00752 0.00751 4.10085 R8 2.81774 -0.00071 0.00000 -0.00210 -0.00209 2.81565 R9 2.08333 -0.00019 0.00000 -0.00026 -0.00026 2.08307 R10 2.63242 0.00104 0.00000 0.00233 0.00234 2.63476 R11 4.10623 0.00039 0.00000 -0.00470 -0.00470 4.10153 R12 2.12406 -0.00002 0.00000 -0.00003 -0.00003 2.12404 R13 2.12798 -0.00002 0.00000 0.00019 0.00019 2.12817 R14 2.07776 0.00010 0.00000 -0.00005 -0.00005 2.07771 R15 2.63772 0.00149 0.00000 0.00157 0.00157 2.63930 R16 2.07756 0.00011 0.00000 0.00015 0.00015 2.07771 R17 2.66275 0.00053 0.00000 0.00093 0.00093 2.66368 R18 2.66290 0.00062 0.00000 0.00079 0.00078 2.66368 R19 2.66316 0.00097 0.00000 0.00160 0.00160 2.66476 R20 2.06433 0.00004 0.00000 0.00033 0.00033 2.06465 R21 2.81242 0.00002 0.00000 -0.00010 -0.00010 2.81232 R22 2.06489 -0.00003 0.00000 -0.00023 -0.00023 2.06466 R23 2.81268 0.00014 0.00000 -0.00031 -0.00030 2.81238 R24 2.30638 0.00029 0.00000 0.00009 0.00009 2.30647 R25 2.30643 0.00023 0.00000 0.00005 0.00005 2.30648 A1 1.98013 0.00029 0.00000 0.00115 0.00099 1.98112 A2 1.92648 -0.00008 0.00000 -0.00240 -0.00235 1.92413 A3 1.87045 -0.00009 0.00000 0.00286 0.00290 1.87335 A4 1.92097 -0.00010 0.00000 -0.00080 -0.00075 1.92023 A5 1.90456 -0.00008 0.00000 0.00080 0.00084 1.90539 A6 1.85633 0.00005 0.00000 -0.00165 -0.00167 1.85466 A7 2.02232 0.00023 0.00000 -0.00060 -0.00055 2.02177 A8 2.08549 -0.00002 0.00000 0.00399 0.00393 2.08943 A9 1.74909 -0.00022 0.00000 -0.00812 -0.00813 1.74096 A10 2.10661 -0.00027 0.00000 -0.00376 -0.00376 2.10286 A11 1.69445 0.00012 0.00000 0.00871 0.00871 1.70316 A12 1.61843 0.00022 0.00000 0.00019 0.00022 1.61866 A13 2.02232 -0.00003 0.00000 -0.00058 -0.00057 2.02175 A14 2.08977 0.00009 0.00000 -0.00100 -0.00104 2.08873 A15 1.73494 0.00022 0.00000 0.00658 0.00656 1.74150 A16 2.10408 -0.00008 0.00000 -0.00054 -0.00053 2.10355 A17 1.70118 0.00001 0.00000 0.00156 0.00156 1.70274 A18 1.62115 -0.00017 0.00000 -0.00253 -0.00251 1.61863 A19 1.98171 -0.00002 0.00000 0.00002 -0.00013 1.98158 A20 1.92024 0.00003 0.00000 -0.00010 -0.00005 1.92019 A21 1.90449 0.00005 0.00000 0.00053 0.00057 1.90507 A22 1.92381 -0.00002 0.00000 0.00034 0.00038 1.92419 A23 1.87476 -0.00001 0.00000 -0.00206 -0.00201 1.87275 A24 1.85378 -0.00003 0.00000 0.00133 0.00131 1.85509 A25 2.11268 -0.00054 0.00000 -0.00431 -0.00428 2.10840 A26 2.06202 -0.00007 0.00000 -0.00059 -0.00063 2.06139 A27 2.09612 0.00062 0.00000 0.00463 0.00466 2.10077 A28 2.06199 -0.00027 0.00000 -0.00003 -0.00008 2.06191 A29 2.11431 -0.00069 0.00000 -0.00596 -0.00594 2.10837 A30 2.09461 0.00094 0.00000 0.00579 0.00581 2.10042 A31 1.88260 0.00026 0.00000 0.00080 0.00078 1.88339 A32 1.87262 0.00001 0.00000 0.00272 0.00271 1.87533 A33 1.56360 0.00008 0.00000 0.00059 0.00060 1.56421 A34 1.73642 -0.00007 0.00000 0.00197 0.00197 1.73839 A35 2.20222 -0.00006 0.00000 -0.00340 -0.00339 2.19883 A36 1.86685 0.00013 0.00000 0.00030 0.00028 1.86713 A37 2.10091 -0.00009 0.00000 0.00055 0.00054 2.10145 A38 1.87823 -0.00007 0.00000 -0.00309 -0.00312 1.87511 A39 1.56204 -0.00004 0.00000 0.00177 0.00177 1.56381 A40 1.73286 0.00021 0.00000 0.00651 0.00653 1.73939 A41 2.19999 0.00010 0.00000 -0.00111 -0.00110 2.19890 A42 1.86705 -0.00001 0.00000 0.00016 0.00015 1.86720 A43 2.10270 -0.00013 0.00000 -0.00152 -0.00154 2.10116 A44 1.90388 -0.00016 0.00000 -0.00046 -0.00046 1.90342 A45 2.02545 0.00031 0.00000 0.00075 0.00075 2.02619 A46 2.35385 -0.00016 0.00000 -0.00028 -0.00028 2.35357 A47 1.90402 -0.00022 0.00000 -0.00051 -0.00053 1.90349 A48 2.02566 0.00026 0.00000 0.00052 0.00053 2.02618 A49 2.35348 -0.00004 0.00000 0.00002 0.00002 2.35351 D1 -2.93139 -0.00013 0.00000 -0.02682 -0.02682 -2.95821 D2 0.59703 0.00008 0.00000 -0.02492 -0.02493 0.57209 D3 -1.13193 -0.00003 0.00000 -0.02136 -0.02135 -1.15328 D4 -0.76609 -0.00012 0.00000 -0.02888 -0.02890 -0.79499 D5 2.76232 0.00010 0.00000 -0.02699 -0.02701 2.73531 D6 1.03336 -0.00002 0.00000 -0.02342 -0.02342 1.00994 D7 1.24838 -0.00015 0.00000 -0.03049 -0.03048 1.21790 D8 -1.50639 0.00007 0.00000 -0.02859 -0.02859 -1.53498 D9 3.04784 -0.00005 0.00000 -0.02503 -0.02501 3.02283 D10 -0.03112 0.00013 0.00000 0.03256 0.03256 0.00145 D11 2.13425 0.00012 0.00000 0.03294 0.03293 2.16717 D12 -2.12159 0.00013 0.00000 0.03479 0.03480 -2.08678 D13 -2.19940 0.00011 0.00000 0.03549 0.03550 -2.16390 D14 -0.03404 0.00010 0.00000 0.03587 0.03587 0.00183 D15 1.99332 0.00011 0.00000 0.03772 0.03774 2.03106 D16 2.05290 0.00015 0.00000 0.03748 0.03746 2.09037 D17 -2.06492 0.00014 0.00000 0.03785 0.03783 -2.02709 D18 -0.03756 0.00015 0.00000 0.03970 0.03970 0.00214 D19 -0.60008 0.00002 0.00000 0.00156 0.00158 -0.59850 D20 2.70926 0.00003 0.00000 0.00236 0.00238 2.71163 D21 2.94732 0.00013 0.00000 0.00272 0.00273 2.95005 D22 -0.02653 0.00014 0.00000 0.00353 0.00353 -0.02300 D23 1.20376 -0.00011 0.00000 -0.00704 -0.00704 1.19672 D24 -1.77009 -0.00010 0.00000 -0.00624 -0.00624 -1.77633 D25 1.07417 -0.00025 0.00000 -0.00146 -0.00150 1.07267 D26 -2.97623 -0.00017 0.00000 -0.00268 -0.00271 -2.97894 D27 -0.86734 -0.00030 0.00000 -0.00334 -0.00336 -0.87070 D28 3.13332 -0.00003 0.00000 -0.00165 -0.00168 3.13164 D29 -0.91708 0.00005 0.00000 -0.00288 -0.00290 -0.91998 D30 1.19181 -0.00007 0.00000 -0.00353 -0.00354 1.18827 D31 -1.03107 -0.00024 0.00000 -0.00429 -0.00429 -1.03536 D32 1.20172 -0.00017 0.00000 -0.00552 -0.00551 1.19621 D33 -2.97258 -0.00029 0.00000 -0.00617 -0.00615 -2.97873 D34 2.97053 0.00005 0.00000 -0.01501 -0.01501 2.95551 D35 0.80710 0.00003 0.00000 -0.01515 -0.01514 0.79196 D36 -1.20537 0.00008 0.00000 -0.01576 -0.01577 -1.22114 D37 -0.55381 -0.00004 0.00000 -0.02090 -0.02089 -0.57470 D38 -2.71724 -0.00005 0.00000 -0.02103 -0.02101 -2.73826 D39 1.55348 0.00000 0.00000 -0.02164 -0.02165 1.53183 D40 1.17095 -0.00008 0.00000 -0.02017 -0.02017 1.15079 D41 -0.99248 -0.00009 0.00000 -0.02030 -0.02029 -1.01277 D42 -3.00494 -0.00004 0.00000 -0.02091 -0.02093 -3.02587 D43 -2.70669 0.00003 0.00000 -0.00440 -0.00442 -2.71111 D44 0.60308 -0.00006 0.00000 -0.00312 -0.00314 0.59994 D45 0.03402 -0.00004 0.00000 -0.01059 -0.01059 0.02344 D46 -2.93939 -0.00013 0.00000 -0.00930 -0.00931 -2.94870 D47 1.78674 -0.00015 0.00000 -0.01039 -0.01037 1.77637 D48 -1.18667 -0.00023 0.00000 -0.00910 -0.00910 -1.19577 D49 -1.06902 0.00003 0.00000 -0.00189 -0.00184 -1.07086 D50 2.97969 0.00006 0.00000 0.00089 0.00092 2.98061 D51 0.87201 0.00015 0.00000 0.00004 0.00008 0.87209 D52 -3.12660 0.00000 0.00000 -0.00324 -0.00322 -3.12983 D53 0.92211 0.00004 0.00000 -0.00046 -0.00046 0.92165 D54 -1.18557 0.00012 0.00000 -0.00130 -0.00131 -1.18687 D55 1.03897 0.00011 0.00000 -0.00244 -0.00244 1.03653 D56 -1.19550 0.00015 0.00000 0.00034 0.00032 -1.19518 D57 2.98001 0.00023 0.00000 -0.00051 -0.00052 2.97948 D58 -0.01316 0.00023 0.00000 0.01255 0.01255 -0.00062 D59 2.96264 0.00006 0.00000 0.01059 0.01059 2.97323 D60 -2.98823 0.00026 0.00000 0.01470 0.01470 -2.97353 D61 -0.01243 0.00009 0.00000 0.01275 0.01275 0.00032 D62 0.02240 -0.00006 0.00000 -0.00598 -0.00599 0.01641 D63 -3.11521 -0.00006 0.00000 -0.00765 -0.00766 -3.12287 D64 -0.02670 0.00006 0.00000 0.01061 0.01062 -0.01608 D65 3.10823 0.00009 0.00000 0.01479 0.01480 3.12303 D66 -0.00525 -0.00021 0.00000 0.00471 0.00470 -0.00054 D67 -1.79759 -0.00015 0.00000 0.00543 0.00543 -1.79216 D68 1.84302 -0.00001 0.00000 0.01084 0.01084 1.85386 D69 1.78567 -0.00012 0.00000 0.00609 0.00608 1.79175 D70 -0.00668 -0.00006 0.00000 0.00681 0.00681 0.00013 D71 -2.64925 0.00007 0.00000 0.01222 0.01221 -2.63704 D72 -1.85514 -0.00019 0.00000 0.00126 0.00127 -1.85387 D73 2.63570 -0.00013 0.00000 0.00199 0.00199 2.63769 D74 -0.00687 0.00001 0.00000 0.00740 0.00740 0.00053 D75 -1.92466 -0.00008 0.00000 -0.01520 -0.01518 -1.93985 D76 1.22537 -0.00011 0.00000 -0.02050 -0.02048 1.20488 D77 0.02092 -0.00005 0.00000 -0.01137 -0.01137 0.00955 D78 -3.11223 -0.00008 0.00000 -0.01667 -0.01667 -3.12890 D79 2.69810 -0.00011 0.00000 -0.01721 -0.01721 2.68089 D80 -0.43506 -0.00014 0.00000 -0.02250 -0.02251 -0.45757 D81 1.94105 0.00003 0.00000 -0.00190 -0.00191 1.93914 D82 -1.20559 0.00004 0.00000 0.00022 0.00021 -1.20538 D83 -0.00930 0.00003 0.00000 -0.00115 -0.00114 -0.01044 D84 3.12724 0.00004 0.00000 0.00098 0.00098 3.12823 D85 -2.68530 0.00008 0.00000 0.00379 0.00378 -2.68152 D86 0.45124 0.00009 0.00000 0.00592 0.00591 0.45715 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.053356 0.001800 NO RMS Displacement 0.013001 0.001200 NO Predicted change in Energy=-6.169928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328373 1.227860 1.202459 2 6 0 0.105107 0.852716 1.049711 3 6 0 -0.320976 3.530052 1.021934 4 6 0 -1.567473 2.730863 1.187970 5 1 0 -1.947166 0.732075 0.405816 6 1 0 -1.682650 0.806486 2.184883 7 1 0 -2.308629 2.994849 0.385251 8 1 0 -2.035880 3.039898 2.164378 9 1 0 -0.462415 4.605062 0.823328 10 1 0 0.305747 -0.216885 0.874400 11 6 0 0.876609 3.060912 1.560125 12 1 0 1.689611 3.755733 1.815270 13 6 0 1.096167 1.681691 1.574031 14 1 0 2.083966 1.279140 1.840587 15 8 0 -1.612029 1.920273 -2.059025 16 6 0 0.231184 2.937856 -0.991822 17 6 0 0.452214 1.545231 -0.977398 18 1 0 1.003721 3.710406 -0.999426 19 1 0 1.425965 1.049762 -0.971758 20 6 0 -0.709930 0.913560 -1.659525 21 8 0 -1.028426 -0.232310 -1.933820 22 6 0 -1.067573 3.164624 -1.682183 23 8 0 -1.724730 4.149751 -1.977779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489606 0.000000 3 C 2.519430 2.711170 0.000000 4 C 1.521971 2.518744 1.489975 0.000000 5 H 1.123987 2.154293 3.294354 2.179698 0.000000 6 H 1.126155 2.118213 3.259512 2.170329 1.800162 7 H 2.179675 3.294899 2.154663 1.123993 2.291556 8 H 2.170101 3.257310 2.118095 1.126179 2.902837 9 H 3.507010 3.801766 1.102314 2.206068 4.168792 10 H 2.205732 1.102287 3.801852 3.506636 2.489119 11 C 2.889628 2.394132 1.394256 2.494186 3.837918 12 H 3.984207 3.394737 2.173194 3.471665 4.935100 13 C 2.494478 1.394386 2.393646 2.888733 3.395346 14 H 3.471872 2.173295 3.394193 3.983267 4.313685 15 O 3.346218 3.708432 3.708168 3.346942 2.756732 16 C 3.189228 2.920884 2.170435 2.833639 3.400599 17 C 2.832488 2.170076 2.921415 3.189620 2.886438 18 H 4.055859 3.629443 2.423477 3.515003 4.421865 19 H 3.513589 2.422773 3.630213 4.056007 3.657410 20 C 2.944861 2.829831 3.766635 3.485140 2.414400 21 O 3.472507 3.370999 4.836562 4.337803 2.692214 22 C 3.484284 3.766078 2.828992 2.945477 3.324263 23 O 4.336872 4.835745 3.369396 3.472743 4.172711 6 7 8 9 10 6 H 0.000000 7 H 2.901631 0.000000 8 H 2.261266 1.800477 0.000000 9 H 4.215683 2.488614 2.593056 0.000000 10 H 2.591982 4.170068 4.213537 4.883017 0.000000 11 C 3.467357 3.395649 2.974585 2.172615 3.397065 12 H 4.495199 4.313910 3.809668 2.517245 4.310686 13 C 2.976734 3.837997 3.464528 3.396886 2.172288 14 H 3.811737 4.935237 4.492020 4.310526 2.516679 15 O 4.388196 2.759429 4.389800 4.103372 4.104911 16 C 4.277494 2.889677 3.887363 2.560356 3.666161 17 C 3.886310 3.403008 4.277312 3.666296 2.560402 18 H 5.078303 3.660739 4.438289 2.504475 4.407040 19 H 4.437009 4.424029 5.077436 4.407774 2.503514 20 C 3.967004 3.326968 4.571837 4.455671 2.954705 21 O 4.297769 4.175113 5.340181 5.596642 3.109076 22 C 4.570923 2.417298 3.968527 2.952738 4.456089 23 O 5.339190 2.694187 4.299541 3.105953 5.596898 11 12 13 14 15 11 C 0.000000 12 H 1.099476 0.000000 13 C 1.396657 2.170720 0.000000 14 H 2.170503 2.507922 1.099476 0.000000 15 O 4.537909 5.411090 4.537658 5.410953 0.000000 16 C 2.635175 3.267368 2.984920 3.769175 2.360473 17 C 2.986038 3.770473 2.634974 3.267179 2.360439 18 H 2.643728 2.897415 3.278248 3.891486 3.342076 19 H 3.279778 3.893496 2.643698 2.897389 3.342057 20 C 4.182627 5.090181 3.782578 4.493361 1.409558 21 O 5.165473 6.111292 4.525739 5.120314 2.233805 22 C 3.781952 4.492622 4.181363 5.088926 1.409557 23 O 4.524300 5.118612 5.163732 6.109541 2.233803 16 17 18 19 20 16 C 0.000000 17 C 1.410131 0.000000 18 H 1.092567 2.234419 0.000000 19 H 2.234458 1.092572 2.694083 0.000000 20 C 2.330086 1.488248 3.345844 2.248026 0.000000 21 O 3.538917 2.503335 4.532959 2.931434 1.220531 22 C 1.488218 2.330002 2.248175 3.345905 2.279410 23 O 2.503278 3.538838 2.931662 4.533088 3.406470 21 22 23 21 O 0.000000 22 C 3.406466 0.000000 23 O 4.437255 1.220536 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 0.965001 -0.761998 1.438448 2 6 0 1.370528 -1.356174 0.134060 3 6 0 1.371712 1.354996 0.134434 4 6 0 0.966714 0.759972 1.439022 5 1 0 -0.046606 -1.145785 1.742924 6 1 0 1.690215 -1.132925 2.216074 7 1 0 -0.043487 1.145767 1.745648 8 1 0 1.694521 1.128337 2.215479 9 1 0 1.212739 2.440937 0.031696 10 1 0 1.211872 -2.442080 0.030742 11 6 0 2.307456 0.697688 -0.663237 12 1 0 2.916469 1.253289 -1.390738 13 6 0 2.306503 -0.698968 -0.663651 14 1 0 2.915118 -1.254632 -1.391438 15 8 0 -2.077708 0.001259 0.273746 16 6 0 -0.291357 0.704943 -1.099430 17 6 0 -0.292234 -0.705187 -1.099094 18 1 0 0.067108 1.346474 -1.907912 19 1 0 0.065518 -1.347608 -1.907191 20 6 0 -1.426257 -1.138970 -0.238449 21 8 0 -1.888365 -2.217520 0.097529 22 6 0 -1.424385 1.140440 -0.238394 23 8 0 -1.884622 2.219733 0.097782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203215 0.8806509 0.6752692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5544774902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003447 -0.000387 0.004739 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504192351170E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 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 -0.000063027 0.000011399 0.000045121 2 6 0.000116088 -0.000051502 -0.000059076 3 6 -0.000271012 -0.000034698 -0.000094952 4 6 0.000032177 0.000144956 0.000036162 5 1 -0.000028996 -0.000026082 -0.000017939 6 1 0.000016319 0.000020784 0.000026176 7 1 0.000008882 0.000018196 -0.000018298 8 1 -0.000004995 0.000007898 -0.000005719 9 1 0.000049526 -0.000049774 0.000030198 10 1 0.000031104 0.000023571 -0.000009122 11 6 0.000077085 0.000048322 -0.000035305 12 1 -0.000025488 0.000056326 -0.000007847 13 6 0.000018235 -0.000109603 0.000114150 14 1 -0.000008184 -0.000090190 -0.000018890 15 8 0.000000829 -0.000002830 -0.000002329 16 6 -0.000048056 0.000001397 -0.000002220 17 6 0.000042876 -0.000023583 -0.000034320 18 1 0.000005256 0.000003494 0.000010462 19 1 0.000026472 0.000011431 -0.000011882 20 6 0.000011261 -0.000066465 0.000045216 21 8 0.000015838 -0.000032030 0.000001864 22 6 0.000004198 0.000106545 -0.000001456 23 8 -0.000006389 0.000032438 0.000010006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271012 RMS 0.000056353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136805 RMS 0.000031857 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 11 20 23 24 25 27 29 31 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08955 0.00193 0.00364 0.00765 0.00796 Eigenvalues --- 0.01067 0.01154 0.01380 0.02081 0.02333 Eigenvalues --- 0.02645 0.02802 0.03267 0.03437 0.03589 Eigenvalues --- 0.03694 0.03917 0.03978 0.04128 0.04229 Eigenvalues --- 0.04476 0.04532 0.04592 0.05228 0.06433 Eigenvalues --- 0.06773 0.07195 0.07224 0.07696 0.08535 Eigenvalues --- 0.09338 0.09867 0.10458 0.10861 0.11801 Eigenvalues --- 0.13240 0.15157 0.16426 0.20496 0.26024 Eigenvalues --- 0.26825 0.30036 0.30583 0.31168 0.31551 Eigenvalues --- 0.31918 0.31995 0.32197 0.32299 0.33425 Eigenvalues --- 0.33459 0.33617 0.34343 0.36060 0.38315 Eigenvalues --- 0.39040 0.43097 0.49224 0.49874 0.55002 Eigenvalues --- 0.59251 1.10504 1.11501 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D67 1 0.61671 0.54771 0.13600 -0.13449 0.12381 R6 D73 D19 D43 D69 1 -0.12253 0.12022 0.11436 -0.11361 -0.10946 RFO step: Lambda0=9.206483007D-09 Lambda=-1.51380462D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105968 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81495 0.00014 0.00000 0.00039 0.00039 2.81534 R2 2.87611 0.00008 0.00000 0.00030 0.00030 2.87640 R3 2.12403 0.00004 0.00000 0.00002 0.00002 2.12404 R4 2.12812 0.00001 0.00000 0.00004 0.00004 2.12816 R5 2.08302 -0.00002 0.00000 -0.00007 -0.00007 2.08296 R6 2.63501 -0.00005 0.00000 -0.00006 -0.00006 2.63495 R7 4.10085 0.00002 0.00000 0.00024 0.00024 4.10109 R8 2.81565 -0.00011 0.00000 -0.00060 -0.00060 2.81505 R9 2.08307 -0.00006 0.00000 -0.00016 -0.00016 2.08291 R10 2.63476 0.00009 0.00000 0.00027 0.00027 2.63504 R11 4.10153 -0.00002 0.00000 0.00035 0.00035 4.10188 R12 2.12404 0.00001 0.00000 0.00003 0.00003 2.12407 R13 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 R14 2.07771 0.00001 0.00000 -0.00001 -0.00001 2.07770 R15 2.63930 0.00013 0.00000 0.00033 0.00033 2.63963 R16 2.07771 0.00002 0.00000 0.00007 0.00007 2.07778 R17 2.66368 0.00007 0.00000 0.00014 0.00014 2.66382 R18 2.66368 0.00006 0.00000 0.00017 0.00017 2.66384 R19 2.66476 0.00006 0.00000 -0.00013 -0.00013 2.66463 R20 2.06465 0.00001 0.00000 0.00003 0.00003 2.06468 R21 2.81232 -0.00001 0.00000 -0.00006 -0.00006 2.81227 R22 2.06466 0.00002 0.00000 0.00002 0.00002 2.06468 R23 2.81238 -0.00002 0.00000 -0.00006 -0.00006 2.81232 R24 2.30647 0.00003 0.00000 0.00002 0.00002 2.30648 R25 2.30648 0.00003 0.00000 0.00001 0.00001 2.30649 A1 1.98112 0.00002 0.00000 0.00016 0.00016 1.98128 A2 1.92413 0.00000 0.00000 -0.00003 -0.00003 1.92410 A3 1.87335 -0.00001 0.00000 -0.00044 -0.00044 1.87291 A4 1.92023 -0.00001 0.00000 0.00022 0.00022 1.92044 A5 1.90539 0.00000 0.00000 -0.00036 -0.00036 1.90504 A6 1.85466 0.00001 0.00000 0.00045 0.00045 1.85511 A7 2.02177 0.00004 0.00000 0.00039 0.00039 2.02216 A8 2.08943 -0.00001 0.00000 -0.00032 -0.00032 2.08911 A9 1.74096 -0.00001 0.00000 0.00087 0.00087 1.74183 A10 2.10286 -0.00003 0.00000 -0.00010 -0.00010 2.10275 A11 1.70316 0.00000 0.00000 -0.00066 -0.00066 1.70250 A12 1.61866 0.00002 0.00000 -0.00014 -0.00014 1.61852 A13 2.02175 0.00000 0.00000 0.00055 0.00055 2.02230 A14 2.08873 0.00003 0.00000 0.00077 0.00077 2.08950 A15 1.74150 0.00005 0.00000 -0.00034 -0.00034 1.74116 A16 2.10355 -0.00003 0.00000 -0.00103 -0.00103 2.10252 A17 1.70274 0.00000 0.00000 -0.00039 -0.00039 1.70236 A18 1.61863 -0.00003 0.00000 -0.00005 -0.00005 1.61858 A19 1.98158 -0.00002 0.00000 -0.00038 -0.00038 1.98120 A20 1.92019 0.00002 0.00000 0.00024 0.00024 1.92043 A21 1.90507 0.00001 0.00000 -0.00002 -0.00002 1.90504 A22 1.92419 -0.00001 0.00000 0.00000 0.00000 1.92419 A23 1.87275 0.00001 0.00000 0.00030 0.00030 1.87305 A24 1.85509 0.00000 0.00000 -0.00013 -0.00013 1.85497 A25 2.10840 -0.00007 0.00000 -0.00093 -0.00093 2.10746 A26 2.06139 0.00001 0.00000 0.00005 0.00005 2.06144 A27 2.10077 0.00005 0.00000 0.00101 0.00101 2.10179 A28 2.06191 -0.00004 0.00000 -0.00039 -0.00039 2.06153 A29 2.10837 -0.00007 0.00000 -0.00098 -0.00098 2.10739 A30 2.10042 0.00011 0.00000 0.00131 0.00131 2.10173 A31 1.88339 0.00004 0.00000 0.00009 0.00009 1.88347 A32 1.87533 0.00002 0.00000 -0.00020 -0.00020 1.87512 A33 1.56421 0.00001 0.00000 -0.00006 -0.00006 1.56414 A34 1.73839 -0.00005 0.00000 0.00033 0.00033 1.73872 A35 2.19883 -0.00002 0.00000 -0.00011 -0.00011 2.19872 A36 1.86713 0.00004 0.00000 0.00019 0.00019 1.86732 A37 2.10145 -0.00001 0.00000 -0.00010 -0.00010 2.10134 A38 1.87511 -0.00001 0.00000 0.00010 0.00010 1.87521 A39 1.56381 0.00001 0.00000 0.00031 0.00031 1.56413 A40 1.73939 -0.00001 0.00000 -0.00127 -0.00127 1.73812 A41 2.19890 0.00000 0.00000 -0.00009 -0.00009 2.19880 A42 1.86720 0.00000 0.00000 0.00001 0.00001 1.86721 A43 2.10116 0.00000 0.00000 0.00047 0.00047 2.10163 A44 1.90342 -0.00003 0.00000 -0.00008 -0.00008 1.90333 A45 2.02619 0.00004 0.00000 0.00013 0.00013 2.02632 A46 2.35357 -0.00001 0.00000 -0.00005 -0.00005 2.35353 A47 1.90349 -0.00005 0.00000 -0.00021 -0.00021 1.90328 A48 2.02618 0.00005 0.00000 0.00018 0.00018 2.02637 A49 2.35351 0.00001 0.00000 0.00002 0.00002 2.35353 D1 -2.95821 0.00001 0.00000 0.00185 0.00185 -2.95636 D2 0.57209 0.00003 0.00000 0.00195 0.00195 0.57404 D3 -1.15328 0.00001 0.00000 0.00167 0.00167 -1.15162 D4 -0.79499 0.00001 0.00000 0.00223 0.00223 -0.79276 D5 2.73531 0.00002 0.00000 0.00233 0.00233 2.73764 D6 1.00994 0.00001 0.00000 0.00205 0.00205 1.01198 D7 1.21790 0.00001 0.00000 0.00250 0.00250 1.22040 D8 -1.53498 0.00003 0.00000 0.00260 0.00260 -1.53238 D9 3.02283 0.00002 0.00000 0.00232 0.00232 3.02515 D10 0.00145 0.00001 0.00000 -0.00200 -0.00200 -0.00055 D11 2.16717 -0.00001 0.00000 -0.00209 -0.00209 2.16508 D12 -2.08678 0.00000 0.00000 -0.00212 -0.00212 -2.08890 D13 -2.16390 0.00000 0.00000 -0.00224 -0.00224 -2.16614 D14 0.00183 -0.00001 0.00000 -0.00234 -0.00234 -0.00050 D15 2.03106 0.00000 0.00000 -0.00236 -0.00236 2.02870 D16 2.09037 0.00000 0.00000 -0.00270 -0.00270 2.08767 D17 -2.02709 -0.00001 0.00000 -0.00279 -0.00279 -2.02988 D18 0.00214 0.00000 0.00000 -0.00282 -0.00282 -0.00068 D19 -0.59850 -0.00001 0.00000 -0.00123 -0.00123 -0.59973 D20 2.71163 0.00000 0.00000 -0.00095 -0.00095 2.71068 D21 2.95005 -0.00001 0.00000 -0.00123 -0.00123 2.94882 D22 -0.02300 0.00000 0.00000 -0.00095 -0.00095 -0.02395 D23 1.19672 -0.00002 0.00000 -0.00036 -0.00036 1.19636 D24 -1.77633 0.00000 0.00000 -0.00008 -0.00008 -1.77641 D25 1.07267 -0.00004 0.00000 -0.00171 -0.00171 1.07095 D26 -2.97894 -0.00003 0.00000 -0.00167 -0.00167 -2.98061 D27 -0.87070 -0.00003 0.00000 -0.00125 -0.00125 -0.87195 D28 3.13164 0.00000 0.00000 -0.00127 -0.00127 3.13036 D29 -0.91998 0.00000 0.00000 -0.00123 -0.00123 -0.92120 D30 1.18827 0.00000 0.00000 -0.00080 -0.00081 1.18746 D31 -1.03536 -0.00003 0.00000 -0.00149 -0.00149 -1.03686 D32 1.19621 -0.00003 0.00000 -0.00145 -0.00145 1.19476 D33 -2.97873 -0.00003 0.00000 -0.00103 -0.00103 -2.97976 D34 2.95551 0.00001 0.00000 0.00111 0.00111 2.95663 D35 0.79196 0.00001 0.00000 0.00107 0.00107 0.79303 D36 -1.22114 0.00002 0.00000 0.00106 0.00106 -1.22008 D37 -0.57470 -0.00001 0.00000 0.00164 0.00164 -0.57306 D38 -2.73826 -0.00001 0.00000 0.00160 0.00160 -2.73665 D39 1.53183 0.00000 0.00000 0.00158 0.00158 1.53342 D40 1.15079 -0.00001 0.00000 0.00158 0.00158 1.15236 D41 -1.01277 -0.00001 0.00000 0.00154 0.00154 -1.01123 D42 -3.02587 0.00000 0.00000 0.00152 0.00152 -3.02435 D43 -2.71111 0.00003 0.00000 0.00001 0.00001 -2.71110 D44 0.59994 0.00001 0.00000 -0.00096 -0.00096 0.59897 D45 0.02344 0.00002 0.00000 0.00094 0.00094 0.02437 D46 -2.94870 0.00000 0.00000 -0.00003 -0.00003 -2.94873 D47 1.77637 -0.00001 0.00000 0.00029 0.00029 1.77666 D48 -1.19577 -0.00003 0.00000 -0.00068 -0.00068 -1.19645 D49 -1.07086 -0.00002 0.00000 -0.00176 -0.00176 -1.07262 D50 2.98061 -0.00001 0.00000 -0.00156 -0.00156 2.97905 D51 0.87209 0.00001 0.00000 -0.00148 -0.00148 0.87062 D52 -3.12983 -0.00003 0.00000 -0.00214 -0.00214 -3.13197 D53 0.92165 -0.00002 0.00000 -0.00195 -0.00195 0.91970 D54 -1.18687 0.00000 0.00000 -0.00186 -0.00186 -1.18874 D55 1.03653 0.00000 0.00000 -0.00103 -0.00103 1.03550 D56 -1.19518 0.00002 0.00000 -0.00084 -0.00084 -1.19602 D57 2.97948 0.00003 0.00000 -0.00075 -0.00075 2.97873 D58 -0.00062 0.00003 0.00000 0.00101 0.00101 0.00039 D59 2.97323 0.00000 0.00000 0.00050 0.00050 2.97373 D60 -2.97353 0.00003 0.00000 0.00024 0.00024 -2.97329 D61 0.00032 0.00000 0.00000 -0.00026 -0.00026 0.00006 D62 0.01641 -0.00001 0.00000 -0.00009 -0.00009 0.01632 D63 -3.12287 0.00000 0.00000 0.00014 0.00014 -3.12273 D64 -0.01608 0.00000 0.00000 -0.00016 -0.00016 -0.01624 D65 3.12303 0.00001 0.00000 -0.00003 -0.00003 3.12300 D66 -0.00054 -0.00002 0.00000 0.00135 0.00135 0.00081 D67 -1.79216 -0.00003 0.00000 0.00090 0.00090 -1.79127 D68 1.85386 -0.00004 0.00000 -0.00004 -0.00004 1.85382 D69 1.79175 0.00000 0.00000 0.00104 0.00104 1.79279 D70 0.00013 -0.00001 0.00000 0.00059 0.00059 0.00072 D71 -2.63704 -0.00002 0.00000 -0.00034 -0.00034 -2.63738 D72 -1.85387 0.00001 0.00000 0.00098 0.00098 -1.85290 D73 2.63769 0.00000 0.00000 0.00052 0.00052 2.63822 D74 0.00053 -0.00001 0.00000 -0.00041 -0.00041 0.00012 D75 -1.93985 0.00000 0.00000 0.00040 0.00040 -1.93945 D76 1.20488 -0.00001 0.00000 0.00023 0.00023 1.20512 D77 0.00955 0.00001 0.00000 0.00036 0.00036 0.00991 D78 -3.12890 0.00000 0.00000 0.00020 0.00020 -3.12871 D79 2.68089 0.00001 0.00000 0.00029 0.00029 2.68118 D80 -0.45757 0.00000 0.00000 0.00013 0.00013 -0.45744 D81 1.93914 0.00000 0.00000 -0.00007 -0.00007 1.93907 D82 -1.20538 -0.00001 0.00000 -0.00036 -0.00036 -1.20574 D83 -0.01044 0.00001 0.00000 0.00032 0.00032 -0.01012 D84 3.12823 0.00001 0.00000 0.00003 0.00003 3.12826 D85 -2.68152 0.00000 0.00000 -0.00036 -0.00036 -2.68188 D86 0.45715 -0.00001 0.00000 -0.00065 -0.00066 0.45649 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004974 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-7.523575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328699 1.228206 1.202874 2 6 0 0.104738 0.852509 1.049067 3 6 0 -0.320899 3.529738 1.022376 4 6 0 -1.567675 2.731378 1.187461 5 1 0 -1.948400 0.731633 0.407417 6 1 0 -1.681543 0.808092 2.186375 7 1 0 -2.307892 2.995349 0.383844 8 1 0 -2.037184 3.040851 2.163202 9 1 0 -0.461008 4.604911 0.824171 10 1 0 0.305225 -0.216894 0.872589 11 6 0 0.876923 3.060170 1.560041 12 1 0 1.689390 3.755599 1.815218 13 6 0 1.096081 1.680707 1.573996 14 1 0 2.083301 1.276508 1.840367 15 8 0 -1.611948 1.919494 -2.058525 16 6 0 0.230756 2.938374 -0.991963 17 6 0 0.452926 1.545996 -0.977657 18 1 0 1.002751 3.711485 -0.999678 19 1 0 1.427142 1.051421 -0.971713 20 6 0 -0.709028 0.913368 -1.659146 21 8 0 -1.026682 -0.232798 -1.933220 22 6 0 -1.068223 3.164388 -1.682089 23 8 0 -1.726011 4.149123 -1.977602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489815 0.000000 3 C 2.518986 2.710984 0.000000 4 C 1.522128 2.519180 1.489658 0.000000 5 H 1.123996 2.154461 3.294894 2.180001 0.000000 6 H 1.126175 2.118075 3.257853 2.170214 1.800486 7 H 2.180004 3.294703 2.154399 1.124012 2.292204 8 H 2.170222 3.258523 2.118049 1.126181 2.902267 9 H 3.506912 3.801469 1.102231 2.206085 4.169928 10 H 2.206153 1.102253 3.801541 3.507022 2.488959 11 C 2.889365 2.393978 1.394401 2.494590 3.838369 12 H 3.983911 3.395003 2.172757 3.471538 4.935564 13 C 2.494404 1.394354 2.393957 2.889449 3.395661 14 H 3.471380 2.172704 3.395045 3.984038 4.313334 15 O 3.345868 3.707101 3.708321 3.346273 2.757732 16 C 3.189652 2.921048 2.170621 2.833212 3.402454 17 C 2.833707 2.170201 2.921330 3.189937 2.889288 18 H 4.056299 3.630086 2.423589 3.514438 4.423655 19 H 3.514932 2.423195 3.629613 4.056257 3.660403 20 C 2.945212 2.828487 3.766510 3.485055 2.416558 21 O 3.472871 3.369279 4.836357 4.337933 2.694118 22 C 3.484201 3.765612 2.829506 2.944701 3.325514 23 O 4.336477 4.835290 3.370140 3.471699 4.173369 6 7 8 9 10 6 H 0.000000 7 H 2.902675 0.000000 8 H 2.261025 1.800408 0.000000 9 H 4.214397 2.489087 2.592994 0.000000 10 H 2.593043 4.169622 4.214910 4.882546 0.000000 11 C 3.465530 3.395687 2.975936 2.172047 3.396848 12 H 4.493189 4.313360 3.810422 2.515496 4.311051 13 C 2.975174 3.838200 3.466195 3.396723 2.172168 14 H 3.809617 4.935428 4.493943 4.310966 2.515630 15 O 4.388534 2.758073 4.388764 4.104395 4.102577 16 C 4.277478 2.888048 3.887046 2.560122 3.665762 17 C 3.887359 3.402415 4.277878 3.665900 2.559884 18 H 5.077997 3.658872 4.437879 2.503443 4.407276 19 H 4.438091 4.423446 5.078099 4.406541 2.503751 20 C 3.967985 3.326382 4.571710 4.455992 2.952268 21 O 4.299227 4.175070 5.340277 5.597018 3.105929 22 C 4.570919 2.415250 3.967419 2.953837 4.454862 23 O 5.338836 2.691878 4.297831 3.107717 5.595678 11 12 13 14 15 11 C 0.000000 12 H 1.099473 0.000000 13 C 1.396833 2.171492 0.000000 14 H 2.171493 2.510317 1.099515 0.000000 15 O 4.537581 5.410731 4.537141 5.410144 0.000000 16 C 2.635355 3.267375 2.985743 3.770387 2.360345 17 C 2.985366 3.769794 2.634906 3.266804 2.360399 18 H 2.644278 2.897768 3.279720 3.893912 3.342012 19 H 3.278352 3.892087 2.643149 2.896378 3.342272 20 C 4.181766 5.089391 3.781592 4.491722 1.409631 21 O 5.164322 6.110249 4.524178 5.117613 2.233965 22 C 3.782309 4.492785 4.181818 5.089586 1.409646 23 O 4.525041 5.119112 5.164409 6.110619 2.234010 16 17 18 19 20 16 C 0.000000 17 C 1.410064 0.000000 18 H 1.092583 2.234308 0.000000 19 H 2.234355 1.092583 2.693850 0.000000 20 C 2.330016 1.488215 3.345825 2.248299 0.000000 21 O 3.538847 2.503287 4.532931 2.931718 1.220539 22 C 1.488187 2.330088 2.248095 3.346059 2.279614 23 O 2.503264 3.538916 2.931553 4.533205 3.406726 21 22 23 21 O 0.000000 22 C 3.406708 0.000000 23 O 4.437596 1.220540 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 0.965437 -0.760124 1.439378 2 6 0 1.370074 -1.355672 0.135100 3 6 0 1.371687 1.355312 0.133551 4 6 0 0.965956 0.762003 1.438330 5 1 0 -0.045396 -1.144611 1.745566 6 1 0 1.692417 -1.129282 2.216226 7 1 0 -0.044789 1.147592 1.743485 8 1 0 1.692661 1.131742 2.215167 9 1 0 1.213328 2.441081 0.028963 10 1 0 1.210596 -2.441463 0.032215 11 6 0 2.307176 0.697221 -0.664027 12 1 0 2.915885 1.253140 -1.391535 13 6 0 2.306468 -0.699611 -0.663008 14 1 0 2.914697 -1.257176 -1.389722 15 8 0 -2.077344 0.000284 0.274005 16 6 0 -0.291905 0.704816 -1.099701 17 6 0 -0.292035 -0.705248 -1.099450 18 1 0 0.066094 1.346495 -1.908294 19 1 0 0.066404 -1.347355 -1.907508 20 6 0 -1.425334 -1.139691 -0.238244 21 8 0 -1.886626 -2.218548 0.097900 22 6 0 -1.424961 1.139922 -0.238559 23 8 0 -1.885689 2.219048 0.097497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201343 0.8807894 0.6753492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565591883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 -0.000011 -0.000180 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504196560800E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9989 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 0.000037034 0.000005993 0.000015016 2 6 -0.000062377 0.000014598 -0.000002237 3 6 0.000107753 0.000012992 -0.000063683 4 6 -0.000017300 -0.000057508 0.000054685 5 1 -0.000008240 0.000009888 -0.000006983 6 1 -0.000003210 -0.000003768 -0.000008141 7 1 -0.000007852 -0.000008751 0.000003722 8 1 0.000000443 0.000000156 -0.000002466 9 1 -0.000027803 0.000016745 0.000014472 10 1 -0.000012433 -0.000002760 0.000013230 11 6 -0.000096703 -0.000069180 0.000023008 12 1 0.000031314 -0.000038205 -0.000003968 13 6 0.000018358 0.000057772 0.000020893 14 1 0.000002408 0.000057064 -0.000010127 15 8 0.000010859 0.000009567 0.000002933 16 6 0.000051305 0.000038102 -0.000036405 17 6 -0.000016488 -0.000016742 -0.000026252 18 1 0.000000594 0.000003548 0.000022868 19 1 -0.000001703 -0.000001236 -0.000016597 20 6 0.000004273 -0.000024288 -0.000010962 21 8 -0.000003343 0.000010476 0.000013532 22 6 -0.000008581 0.000003013 0.000004881 23 8 0.000001691 -0.000017478 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107753 RMS 0.000030448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099626 RMS 0.000016476 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 11 20 23 24 25 27 29 31 35 37 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 --- -0.08953 0.00162 0.00292 0.00745 0.00799 Eigenvalues --- 0.01121 0.01144 0.01385 0.02073 0.02323 Eigenvalues --- 0.02639 0.02818 0.03270 0.03433 0.03584 Eigenvalues --- 0.03681 0.03900 0.03977 0.04123 0.04223 Eigenvalues --- 0.04478 0.04554 0.04600 0.05230 0.06409 Eigenvalues --- 0.06767 0.07195 0.07250 0.07697 0.08693 Eigenvalues --- 0.09445 0.09922 0.10460 0.10864 0.11818 Eigenvalues --- 0.13259 0.15160 0.16427 0.20496 0.26024 Eigenvalues --- 0.26838 0.30050 0.30591 0.31169 0.31559 Eigenvalues --- 0.31922 0.31999 0.32201 0.32299 0.33439 Eigenvalues --- 0.33468 0.33622 0.34400 0.36071 0.38351 Eigenvalues --- 0.39058 0.43140 0.49370 0.49854 0.55027 Eigenvalues --- 0.59614 1.10504 1.11507 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R19 D67 1 0.61600 0.54936 0.13508 -0.13474 0.12493 R6 D73 D19 D43 D69 1 -0.12253 0.12112 0.11392 -0.11321 -0.10831 RFO step: Lambda0=2.193025622D-10 Lambda=-3.11358953D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031277 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 -0.00004 0.00000 -0.00014 -0.00014 2.81520 R2 2.87640 -0.00004 0.00000 -0.00011 -0.00011 2.87629 R3 2.12404 0.00001 0.00000 0.00003 0.00003 2.12408 R4 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R5 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.63495 0.00003 0.00000 0.00002 0.00002 2.63497 R7 4.10109 0.00003 0.00000 0.00029 0.00029 4.10138 R8 2.81505 0.00005 0.00000 0.00020 0.00020 2.81525 R9 2.08291 0.00002 0.00000 0.00005 0.00005 2.08296 R10 2.63504 -0.00005 0.00000 -0.00010 -0.00010 2.63494 R11 4.10188 0.00001 0.00000 -0.00039 -0.00039 4.10149 R12 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R13 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12815 R14 2.07770 0.00000 0.00000 0.00004 0.00004 2.07774 R15 2.63963 -0.00010 0.00000 -0.00017 -0.00017 2.63946 R16 2.07778 -0.00002 0.00000 -0.00006 -0.00006 2.07772 R17 2.66382 0.00000 0.00000 0.00002 0.00002 2.66384 R18 2.66384 0.00000 0.00000 -0.00003 -0.00003 2.66382 R19 2.66463 0.00002 0.00000 0.00012 0.00012 2.66476 R20 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.81227 0.00000 0.00000 0.00002 0.00002 2.81228 R22 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R23 2.81232 -0.00001 0.00000 -0.00007 -0.00007 2.81225 R24 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R25 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 1.98128 0.00000 0.00000 0.00002 0.00002 1.98130 A2 1.92410 0.00001 0.00000 0.00006 0.00006 1.92416 A3 1.87291 0.00000 0.00000 0.00003 0.00003 1.87294 A4 1.92044 -0.00001 0.00000 -0.00012 -0.00012 1.92033 A5 1.90504 0.00000 0.00000 0.00002 0.00002 1.90506 A6 1.85511 0.00000 0.00000 -0.00002 -0.00002 1.85509 A7 2.02216 -0.00001 0.00000 -0.00015 -0.00015 2.02202 A8 2.08911 -0.00001 0.00000 0.00011 0.00011 2.08921 A9 1.74183 0.00003 0.00000 -0.00014 -0.00014 1.74169 A10 2.10275 0.00001 0.00000 0.00008 0.00008 2.10284 A11 1.70250 -0.00001 0.00000 0.00012 0.00012 1.70262 A12 1.61852 -0.00001 0.00000 -0.00008 -0.00008 1.61844 A13 2.02230 0.00000 0.00000 -0.00025 -0.00025 2.02205 A14 2.08950 -0.00003 0.00000 -0.00026 -0.00026 2.08924 A15 1.74116 0.00003 0.00000 0.00019 0.00019 1.74135 A16 2.10252 0.00002 0.00000 0.00033 0.00033 2.10285 A17 1.70236 0.00000 0.00000 0.00026 0.00026 1.70262 A18 1.61858 0.00000 0.00000 0.00001 0.00001 1.61859 A19 1.98120 0.00000 0.00000 0.00003 0.00003 1.98123 A20 1.92043 -0.00001 0.00000 -0.00010 -0.00010 1.92033 A21 1.90504 0.00000 0.00000 0.00008 0.00008 1.90512 A22 1.92419 0.00001 0.00000 -0.00002 -0.00002 1.92417 A23 1.87305 0.00000 0.00000 -0.00001 -0.00001 1.87304 A24 1.85497 0.00000 0.00000 0.00001 0.00001 1.85498 A25 2.10746 0.00003 0.00000 0.00037 0.00037 2.10784 A26 2.06144 0.00003 0.00000 0.00018 0.00018 2.06162 A27 2.10179 -0.00006 0.00000 -0.00061 -0.00061 2.10118 A28 2.06153 0.00000 0.00000 -0.00007 -0.00007 2.06146 A29 2.10739 0.00005 0.00000 0.00055 0.00055 2.10794 A30 2.10173 -0.00005 0.00000 -0.00050 -0.00050 2.10123 A31 1.88347 0.00001 0.00000 0.00005 0.00005 1.88352 A32 1.87512 -0.00001 0.00000 0.00005 0.00005 1.87517 A33 1.56414 0.00000 0.00000 -0.00007 -0.00007 1.56407 A34 1.73872 0.00001 0.00000 -0.00016 -0.00016 1.73856 A35 2.19872 0.00001 0.00000 0.00007 0.00007 2.19879 A36 1.86732 -0.00001 0.00000 -0.00011 -0.00011 1.86721 A37 2.10134 0.00001 0.00000 0.00014 0.00014 2.10148 A38 1.87521 -0.00001 0.00000 -0.00006 -0.00006 1.87515 A39 1.56413 0.00001 0.00000 0.00003 0.00003 1.56415 A40 1.73812 0.00000 0.00000 0.00016 0.00016 1.73828 A41 2.19880 0.00000 0.00000 -0.00005 -0.00005 2.19876 A42 1.86721 0.00001 0.00000 0.00010 0.00010 1.86731 A43 2.10163 -0.00001 0.00000 -0.00012 -0.00012 2.10151 A44 1.90333 -0.00001 0.00000 -0.00007 -0.00007 1.90327 A45 2.02632 0.00000 0.00000 0.00002 0.00002 2.02635 A46 2.35353 0.00001 0.00000 0.00005 0.00005 2.35357 A47 1.90328 0.00000 0.00000 0.00004 0.00004 1.90332 A48 2.02637 -0.00001 0.00000 -0.00006 -0.00006 2.02631 A49 2.35353 0.00001 0.00000 0.00002 0.00002 2.35355 D1 -2.95636 -0.00001 0.00000 -0.00009 -0.00009 -2.95645 D2 0.57404 0.00000 0.00000 -0.00022 -0.00022 0.57382 D3 -1.15162 0.00000 0.00000 -0.00007 -0.00007 -1.15168 D4 -0.79276 -0.00001 0.00000 -0.00018 -0.00018 -0.79294 D5 2.73764 0.00000 0.00000 -0.00031 -0.00031 2.73733 D6 1.01198 0.00000 0.00000 -0.00016 -0.00016 1.01183 D7 1.22040 -0.00001 0.00000 -0.00015 -0.00015 1.22025 D8 -1.53238 0.00000 0.00000 -0.00028 -0.00028 -1.53267 D9 3.02515 0.00000 0.00000 -0.00013 -0.00013 3.02502 D10 -0.00055 0.00001 0.00000 0.00015 0.00015 -0.00040 D11 2.16508 0.00001 0.00000 0.00008 0.00008 2.16516 D12 -2.08890 0.00000 0.00000 0.00009 0.00009 -2.08881 D13 -2.16614 0.00000 0.00000 0.00014 0.00014 -2.16600 D14 -0.00050 0.00000 0.00000 0.00007 0.00007 -0.00043 D15 2.02870 0.00000 0.00000 0.00008 0.00008 2.02878 D16 2.08767 0.00000 0.00000 0.00022 0.00022 2.08789 D17 -2.02988 0.00001 0.00000 0.00015 0.00015 -2.02974 D18 -0.00068 0.00000 0.00000 0.00016 0.00016 -0.00052 D19 -0.59973 -0.00001 0.00000 0.00042 0.00042 -0.59931 D20 2.71068 -0.00001 0.00000 0.00063 0.00063 2.71131 D21 2.94882 0.00000 0.00000 0.00034 0.00034 2.94916 D22 -0.02395 0.00001 0.00000 0.00055 0.00055 -0.02341 D23 1.19636 0.00002 0.00000 0.00023 0.00023 1.19659 D24 -1.77641 0.00002 0.00000 0.00044 0.00044 -1.77597 D25 1.07095 0.00001 0.00000 0.00047 0.00047 1.07142 D26 -2.98061 0.00000 0.00000 0.00042 0.00042 -2.98020 D27 -0.87195 0.00000 0.00000 0.00032 0.00032 -0.87163 D28 3.13036 0.00000 0.00000 0.00032 0.00032 3.13068 D29 -0.92120 0.00000 0.00000 0.00026 0.00026 -0.92094 D30 1.18746 -0.00001 0.00000 0.00016 0.00016 1.18762 D31 -1.03686 0.00001 0.00000 0.00040 0.00040 -1.03646 D32 1.19476 0.00001 0.00000 0.00035 0.00035 1.19511 D33 -2.97976 0.00001 0.00000 0.00025 0.00025 -2.97951 D34 2.95663 0.00000 0.00000 0.00022 0.00022 2.95685 D35 0.79303 0.00001 0.00000 0.00034 0.00034 0.79337 D36 -1.22008 0.00001 0.00000 0.00034 0.00034 -1.21974 D37 -0.57306 -0.00001 0.00000 -0.00017 -0.00017 -0.57323 D38 -2.73665 -0.00001 0.00000 -0.00005 -0.00005 -2.73671 D39 1.53342 -0.00001 0.00000 -0.00006 -0.00006 1.53336 D40 1.15236 -0.00001 0.00000 -0.00010 -0.00010 1.15226 D41 -1.01123 0.00000 0.00000 0.00001 0.00001 -1.01122 D42 -3.02435 0.00000 0.00000 0.00001 0.00001 -3.02434 D43 -2.71110 0.00000 0.00000 -0.00005 -0.00005 -2.71115 D44 0.59897 0.00002 0.00000 0.00039 0.00039 0.59937 D45 0.02437 -0.00002 0.00000 -0.00060 -0.00060 0.02377 D46 -2.94873 -0.00001 0.00000 -0.00016 -0.00016 -2.94889 D47 1.77666 -0.00002 0.00000 -0.00024 -0.00024 1.77642 D48 -1.19645 -0.00001 0.00000 0.00020 0.00020 -1.19624 D49 -1.07262 0.00002 0.00000 0.00055 0.00055 -1.07207 D50 2.97905 0.00001 0.00000 0.00049 0.00049 2.97954 D51 0.87062 0.00001 0.00000 0.00037 0.00037 0.87099 D52 -3.13197 0.00002 0.00000 0.00069 0.00069 -3.13128 D53 0.91970 0.00001 0.00000 0.00063 0.00063 0.92033 D54 -1.18874 0.00000 0.00000 0.00052 0.00052 -1.18822 D55 1.03550 -0.00001 0.00000 0.00032 0.00032 1.03582 D56 -1.19602 -0.00001 0.00000 0.00026 0.00026 -1.19576 D57 2.97873 -0.00002 0.00000 0.00014 0.00014 2.97888 D58 0.00039 -0.00001 0.00000 -0.00057 -0.00057 -0.00018 D59 2.97373 -0.00001 0.00000 -0.00067 -0.00067 2.97306 D60 -2.97329 -0.00001 0.00000 -0.00023 -0.00023 -2.97351 D61 0.00006 0.00000 0.00000 -0.00033 -0.00033 -0.00027 D62 0.01632 0.00000 0.00000 -0.00013 -0.00013 0.01619 D63 -3.12273 -0.00001 0.00000 -0.00031 -0.00031 -3.12304 D64 -0.01624 0.00000 0.00000 0.00007 0.00007 -0.01617 D65 3.12300 0.00001 0.00000 0.00014 0.00014 3.12314 D66 0.00081 0.00000 0.00000 -0.00050 -0.00050 0.00031 D67 -1.79127 0.00000 0.00000 -0.00046 -0.00046 -1.79173 D68 1.85382 0.00000 0.00000 -0.00030 -0.00030 1.85352 D69 1.79279 -0.00001 0.00000 -0.00052 -0.00052 1.79227 D70 0.00072 -0.00001 0.00000 -0.00048 -0.00048 0.00024 D71 -2.63738 -0.00001 0.00000 -0.00032 -0.00032 -2.63770 D72 -1.85290 0.00000 0.00000 -0.00029 -0.00029 -1.85318 D73 2.63822 0.00000 0.00000 -0.00025 -0.00025 2.63796 D74 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D75 -1.93945 0.00001 0.00000 0.00006 0.00006 -1.93939 D76 1.20512 0.00001 0.00000 -0.00003 -0.00003 1.20509 D77 0.00991 0.00000 0.00000 0.00001 0.00001 0.00993 D78 -3.12871 0.00000 0.00000 -0.00007 -0.00007 -3.12878 D79 2.68118 0.00001 0.00000 0.00021 0.00021 2.68139 D80 -0.45744 0.00000 0.00000 0.00012 0.00012 -0.45732 D81 1.93907 -0.00001 0.00000 0.00017 0.00017 1.93924 D82 -1.20574 0.00000 0.00000 0.00039 0.00039 -1.20535 D83 -0.01012 0.00000 0.00000 0.00014 0.00014 -0.00998 D84 3.12826 0.00001 0.00000 0.00036 0.00036 3.12862 D85 -2.68188 0.00000 0.00000 0.00027 0.00027 -2.68161 D86 0.45649 0.00001 0.00000 0.00049 0.00049 0.45699 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.555639D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,17) 2.1702 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,16) 2.1706 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3968 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4096 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4096 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4882 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5189 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2429 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.31 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0332 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1506 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2899 -DE/DX = 0.0 ! ! A7 A(1,2,10) 115.8614 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6971 -DE/DX = 0.0 ! ! A9 A(1,2,17) 99.7994 -DE/DX = 0.0 ! ! A10 A(10,2,13) 120.4789 -DE/DX = 0.0 ! ! A11 A(10,2,17) 97.546 -DE/DX = 0.0 ! ! A12 A(13,2,17) 92.7345 -DE/DX = 0.0 ! ! A13 A(4,3,9) 115.8691 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.7195 -DE/DX = 0.0 ! ! A15 A(4,3,16) 99.7611 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.4653 -DE/DX = 0.0 ! ! A17 A(9,3,16) 97.538 -DE/DX = 0.0 ! ! A18 A(11,3,16) 92.7378 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5144 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0326 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1509 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.2478 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.3179 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2817 -DE/DX = 0.0 ! ! A25 A(3,11,12) 120.7488 -DE/DX = 0.0 ! ! A26 A(3,11,13) 118.1119 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.4234 -DE/DX = -0.0001 ! ! A28 A(2,13,11) 118.1168 -DE/DX = 0.0 ! ! A29 A(2,13,14) 120.7444 -DE/DX = 0.0001 ! ! A30 A(11,13,14) 120.4202 -DE/DX = -0.0001 ! ! A31 A(20,15,22) 107.915 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.4366 -DE/DX = 0.0 ! ! A33 A(3,16,18) 89.6189 -DE/DX = 0.0 ! ! A34 A(3,16,22) 99.6214 -DE/DX = 0.0 ! ! A35 A(17,16,18) 125.9774 -DE/DX = 0.0 ! ! A36 A(17,16,22) 106.9897 -DE/DX = 0.0 ! ! A37 A(18,16,22) 120.3981 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.4418 -DE/DX = 0.0 ! ! A39 A(2,17,19) 89.6178 -DE/DX = 0.0 ! ! A40 A(2,17,20) 99.587 -DE/DX = 0.0 ! ! A41 A(16,17,19) 125.9822 -DE/DX = 0.0 ! ! A42 A(16,17,20) 106.9835 -DE/DX = 0.0 ! ! A43 A(19,17,20) 120.4144 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.0529 -DE/DX = 0.0 ! ! A45 A(15,20,21) 116.0997 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.8471 -DE/DX = 0.0 ! ! A47 A(15,22,16) 109.05 -DE/DX = 0.0 ! ! A48 A(15,22,23) 116.1024 -DE/DX = 0.0 ! ! A49 A(16,22,23) 134.8474 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -169.3872 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 32.89 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.9828 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -45.422 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 156.8552 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 57.9825 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.9237 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -87.7992 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) 173.3281 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0316 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0502 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.685 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1107 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0289 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2358 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6145 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3037 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.039 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -34.3621 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 155.3105 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 168.9549 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.3725 -DE/DX = 0.0 ! ! D23 D(17,2,13,11) 68.5465 -DE/DX = 0.0 ! ! D24 D(17,2,13,14) -101.7809 -DE/DX = 0.0 ! ! D25 D(1,2,17,16) 61.361 -DE/DX = 0.0 ! ! D26 D(1,2,17,19) -170.7765 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) -49.9589 -DE/DX = 0.0 ! ! D28 D(10,2,17,16) 179.3565 -DE/DX = 0.0 ! ! D29 D(10,2,17,19) -52.781 -DE/DX = 0.0 ! ! D30 D(10,2,17,20) 68.0366 -DE/DX = 0.0 ! ! D31 D(13,2,17,16) -59.4076 -DE/DX = 0.0 ! ! D32 D(13,2,17,19) 68.4549 -DE/DX = 0.0 ! ! D33 D(13,2,17,20) -170.7275 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 169.4022 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 45.4374 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -69.9056 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -32.8339 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -156.7988 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 87.8583 -DE/DX = 0.0 ! ! D40 D(16,3,4,1) 66.0255 -DE/DX = 0.0 ! ! D41 D(16,3,4,7) -57.9394 -DE/DX = 0.0 ! ! D42 D(16,3,4,8) -173.2823 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -155.3348 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 34.3187 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) 1.3964 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -168.9501 -DE/DX = 0.0 ! ! D47 D(16,3,11,12) 101.7952 -DE/DX = 0.0 ! ! D48 D(16,3,11,13) -68.5513 -DE/DX = 0.0 ! ! D49 D(4,3,16,17) -61.4566 -DE/DX = 0.0 ! ! D50 D(4,3,16,18) 170.6869 -DE/DX = 0.0 ! ! D51 D(4,3,16,22) 49.8826 -DE/DX = 0.0 ! ! D52 D(9,3,16,17) -179.4487 -DE/DX = 0.0 ! ! D53 D(9,3,16,18) 52.6948 -DE/DX = 0.0 ! ! D54 D(9,3,16,22) -68.1095 -DE/DX = 0.0 ! ! D55 D(11,3,16,17) 59.3297 -DE/DX = 0.0 ! ! D56 D(11,3,16,18) -68.5267 -DE/DX = 0.0 ! ! D57 D(11,3,16,22) 170.6689 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) 0.0224 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) 170.3824 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) -170.3567 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) 0.0032 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) 0.935 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -178.9194 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) -0.9306 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 178.9349 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) 0.0462 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -102.6322 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) 106.2161 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 102.7194 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0411 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) -151.1107 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) -106.1631 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) 151.1586 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) 0.0069 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) -111.1223 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) 69.048 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) 0.568 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -179.2616 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) 153.6204 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) -26.2093 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) 111.1008 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) -69.0837 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) -0.5797 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 179.2359 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) -153.6604 -DE/DX = 0.0 ! ! D86 D(19,17,20,21) 26.1551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328699 1.228206 1.202874 2 6 0 0.104738 0.852509 1.049067 3 6 0 -0.320899 3.529738 1.022376 4 6 0 -1.567675 2.731378 1.187461 5 1 0 -1.948400 0.731633 0.407417 6 1 0 -1.681543 0.808092 2.186375 7 1 0 -2.307892 2.995349 0.383844 8 1 0 -2.037184 3.040851 2.163202 9 1 0 -0.461008 4.604911 0.824171 10 1 0 0.305225 -0.216894 0.872589 11 6 0 0.876923 3.060170 1.560041 12 1 0 1.689390 3.755599 1.815218 13 6 0 1.096081 1.680707 1.573996 14 1 0 2.083301 1.276508 1.840367 15 8 0 -1.611948 1.919494 -2.058525 16 6 0 0.230756 2.938374 -0.991963 17 6 0 0.452926 1.545996 -0.977657 18 1 0 1.002751 3.711485 -0.999678 19 1 0 1.427142 1.051421 -0.971713 20 6 0 -0.709028 0.913368 -1.659146 21 8 0 -1.026682 -0.232798 -1.933220 22 6 0 -1.068223 3.164388 -1.682089 23 8 0 -1.726011 4.149123 -1.977602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489815 0.000000 3 C 2.518986 2.710984 0.000000 4 C 1.522128 2.519180 1.489658 0.000000 5 H 1.123996 2.154461 3.294894 2.180001 0.000000 6 H 1.126175 2.118075 3.257853 2.170214 1.800486 7 H 2.180004 3.294703 2.154399 1.124012 2.292204 8 H 2.170222 3.258523 2.118049 1.126181 2.902267 9 H 3.506912 3.801469 1.102231 2.206085 4.169928 10 H 2.206153 1.102253 3.801541 3.507022 2.488959 11 C 2.889365 2.393978 1.394401 2.494590 3.838369 12 H 3.983911 3.395003 2.172757 3.471538 4.935564 13 C 2.494404 1.394354 2.393957 2.889449 3.395661 14 H 3.471380 2.172704 3.395045 3.984038 4.313334 15 O 3.345868 3.707101 3.708321 3.346273 2.757732 16 C 3.189652 2.921048 2.170621 2.833212 3.402454 17 C 2.833707 2.170201 2.921330 3.189937 2.889288 18 H 4.056299 3.630086 2.423589 3.514438 4.423655 19 H 3.514932 2.423195 3.629613 4.056257 3.660403 20 C 2.945212 2.828487 3.766510 3.485055 2.416558 21 O 3.472871 3.369279 4.836357 4.337933 2.694118 22 C 3.484201 3.765612 2.829506 2.944701 3.325514 23 O 4.336477 4.835290 3.370140 3.471699 4.173369 6 7 8 9 10 6 H 0.000000 7 H 2.902675 0.000000 8 H 2.261025 1.800408 0.000000 9 H 4.214397 2.489087 2.592994 0.000000 10 H 2.593043 4.169622 4.214910 4.882546 0.000000 11 C 3.465530 3.395687 2.975936 2.172047 3.396848 12 H 4.493189 4.313360 3.810422 2.515496 4.311051 13 C 2.975174 3.838200 3.466195 3.396723 2.172168 14 H 3.809617 4.935428 4.493943 4.310966 2.515630 15 O 4.388534 2.758073 4.388764 4.104395 4.102577 16 C 4.277478 2.888048 3.887046 2.560122 3.665762 17 C 3.887359 3.402415 4.277878 3.665900 2.559884 18 H 5.077997 3.658872 4.437879 2.503443 4.407276 19 H 4.438091 4.423446 5.078099 4.406541 2.503751 20 C 3.967985 3.326382 4.571710 4.455992 2.952268 21 O 4.299227 4.175070 5.340277 5.597018 3.105929 22 C 4.570919 2.415250 3.967419 2.953837 4.454862 23 O 5.338836 2.691878 4.297831 3.107717 5.595678 11 12 13 14 15 11 C 0.000000 12 H 1.099473 0.000000 13 C 1.396833 2.171492 0.000000 14 H 2.171493 2.510317 1.099515 0.000000 15 O 4.537581 5.410731 4.537141 5.410144 0.000000 16 C 2.635355 3.267375 2.985743 3.770387 2.360345 17 C 2.985366 3.769794 2.634906 3.266804 2.360399 18 H 2.644278 2.897768 3.279720 3.893912 3.342012 19 H 3.278352 3.892087 2.643149 2.896378 3.342272 20 C 4.181766 5.089391 3.781592 4.491722 1.409631 21 O 5.164322 6.110249 4.524178 5.117613 2.233965 22 C 3.782309 4.492785 4.181818 5.089586 1.409646 23 O 4.525041 5.119112 5.164409 6.110619 2.234010 16 17 18 19 20 16 C 0.000000 17 C 1.410064 0.000000 18 H 1.092583 2.234308 0.000000 19 H 2.234355 1.092583 2.693850 0.000000 20 C 2.330016 1.488215 3.345825 2.248299 0.000000 21 O 3.538847 2.503287 4.532931 2.931718 1.220539 22 C 1.488187 2.330088 2.248095 3.346059 2.279614 23 O 2.503264 3.538916 2.931553 4.533205 3.406726 21 22 23 21 O 0.000000 22 C 3.406708 0.000000 23 O 4.437596 1.220540 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 0.965437 -0.760124 1.439378 2 6 0 1.370074 -1.355672 0.135100 3 6 0 1.371687 1.355312 0.133551 4 6 0 0.965956 0.762003 1.438330 5 1 0 -0.045396 -1.144611 1.745566 6 1 0 1.692417 -1.129282 2.216226 7 1 0 -0.044789 1.147592 1.743485 8 1 0 1.692661 1.131742 2.215167 9 1 0 1.213328 2.441081 0.028963 10 1 0 1.210596 -2.441463 0.032215 11 6 0 2.307176 0.697221 -0.664027 12 1 0 2.915885 1.253140 -1.391535 13 6 0 2.306468 -0.699611 -0.663008 14 1 0 2.914697 -1.257176 -1.389722 15 8 0 -2.077344 0.000284 0.274005 16 6 0 -0.291905 0.704816 -1.099701 17 6 0 -0.292035 -0.705248 -1.099450 18 1 0 0.066094 1.346495 -1.908294 19 1 0 0.066404 -1.347355 -1.907508 20 6 0 -1.425334 -1.139691 -0.238244 21 8 0 -1.886626 -2.218548 0.097900 22 6 0 -1.424961 1.139922 -0.238559 23 8 0 -1.885689 2.219048 0.097497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201343 0.8807894 0.6753492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45665 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97164 -0.89238 -0.86944 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45539 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09315 0.10606 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151484 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892514 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897116 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897106 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861881 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149006 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859893 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148889 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264522 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205318 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205058 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829389 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829370 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677316 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263245 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677296 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263249 Mulliken charges: 1 1 C -0.151484 2 C -0.080856 3 C -0.080669 4 C -0.151484 5 H 0.107486 6 H 0.102884 7 H 0.107503 8 H 0.102894 9 H 0.138081 10 H 0.138119 11 C -0.149006 12 H 0.140107 13 C -0.148889 14 H 0.140078 15 O -0.264522 16 C -0.205318 17 C -0.205058 18 H 0.170611 19 H 0.170630 20 C 0.322684 21 O -0.263245 22 C 0.322704 23 O -0.263249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058886 2 C 0.057263 3 C 0.057412 4 C 0.058913 11 C -0.008899 13 C -0.008811 15 O -0.264522 16 C -0.034708 17 C -0.034428 20 C 0.322684 21 O -0.263245 22 C 0.322704 23 O -0.263249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0011 Z= -1.7779 Tot= 5.5639 N-N= 4.705565591883D+02 E-N=-8.432646778400D+02 KE=-4.715036215031D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RAM1|ZDO|C10H10O3|KWL11|18-Mar-2014 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card R equired||0,1|C,-1.3286994497,1.2282064056,1.2028736839|C,0.1047381726, 0.8525087265,1.0490671769|C,-0.3208987628,3.5297377708,1.0223758396|C, -1.5676746753,2.7313784539,1.1874610083|H,-1.9484002801,0.731632878,0. 4074167845|H,-1.6815428431,0.8080915331,2.1863749006|H,-2.3078919255,2 .9953485623,0.3838440195|H,-2.0371844532,3.0408507894,2.1632022528|H,- 0.461008473,4.6049106103,0.8241709054|H,0.3052251561,-0.2168935018,0.8 725890933|C,0.8769228757,3.0601700056,1.5600412897|H,1.6893902803,3.75 55988947,1.8152184249|C,1.0960811689,1.6807074545,1.5739958674|H,2.083 300876,1.276507874,1.8403672795|O,-1.611948482,1.9194943659,-2.0585249 408|C,0.230755509,2.9383738259,-0.9919632816|C,0.4529260955,1.54599596 3,-0.9776572316|H,1.0027512594,3.7114845761,-0.9996775791|H,1.42714245 39,1.0514210471,-0.9717131582|C,-0.7090280129,0.9133676253,-1.65914625 07|O,-1.0266821532,-0.2327975486,-1.9332199466|C,-1.0682226898,3.16438 76225,-1.6820887315|O,-1.7260106168,4.1491230659,-1.9776018462||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0504197|RMSD=4.576e-009|RMSF=3.045e -005|Dipole=1.4604417,0.2494536,1.6114094|PG=C01 [X(C10H10O3)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:35:44 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\test\kl partt 3 DA.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3286994497,1.2282064056,1.2028736839 C,0,0.1047381726,0.8525087265,1.0490671769 C,0,-0.3208987628,3.5297377708,1.0223758396 C,0,-1.5676746753,2.7313784539,1.1874610083 H,0,-1.9484002801,0.731632878,0.4074167845 H,0,-1.6815428431,0.8080915331,2.1863749006 H,0,-2.3078919255,2.9953485623,0.3838440195 H,0,-2.0371844532,3.0408507894,2.1632022528 H,0,-0.461008473,4.6049106103,0.8241709054 H,0,0.3052251561,-0.2168935018,0.8725890933 C,0,0.8769228757,3.0601700056,1.5600412897 H,0,1.6893902803,3.7555988947,1.8152184249 C,0,1.0960811689,1.6807074545,1.5739958674 H,0,2.083300876,1.276507874,1.8403672795 O,0,-1.611948482,1.9194943659,-2.0585249408 C,0,0.230755509,2.9383738259,-0.9919632816 C,0,0.4529260955,1.545995963,-0.9776572316 H,0,1.0027512594,3.7114845761,-0.9996775791 H,0,1.4271424539,1.0514210471,-0.9717131582 C,0,-0.7090280129,0.9133676253,-1.6591462507 O,0,-1.0266821532,-0.2327975486,-1.9332199466 C,0,-1.0682226898,3.1643876225,-1.6820887315 O,0,-1.7260106168,4.1491230659,-1.9776018462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1702 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.1706 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.124 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4096 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5189 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2429 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.31 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.0332 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1506 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2899 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 115.8614 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.6971 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 99.7994 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 120.4789 calculate D2E/DX2 analytically ! ! A11 A(10,2,17) 97.546 calculate D2E/DX2 analytically ! ! A12 A(13,2,17) 92.7345 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 115.8691 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.7195 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 99.7611 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.4653 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 97.538 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 92.7378 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5144 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.0326 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1509 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.2478 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.3179 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2817 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 120.7488 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 118.1119 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.4234 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 118.1168 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 120.7444 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 120.4202 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 107.915 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 107.4366 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 89.6189 calculate D2E/DX2 analytically ! ! A34 A(3,16,22) 99.6214 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 125.9774 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 106.9897 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 120.3981 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 107.4418 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 89.6178 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 99.587 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 125.9822 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 106.9835 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 120.4144 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 109.0529 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 116.0997 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 134.8471 calculate D2E/DX2 analytically ! ! A47 A(15,22,16) 109.05 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 116.1024 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 134.8474 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -169.3872 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 32.89 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -65.9828 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -45.422 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 156.8552 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 57.9825 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 69.9237 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -87.7992 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) 173.3281 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0316 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.0502 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.685 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1107 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0289 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2358 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6145 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3037 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.039 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -34.3621 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 155.3105 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 168.9549 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -1.3725 calculate D2E/DX2 analytically ! ! D23 D(17,2,13,11) 68.5465 calculate D2E/DX2 analytically ! ! D24 D(17,2,13,14) -101.7809 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,16) 61.361 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,19) -170.7765 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) -49.9589 calculate D2E/DX2 analytically ! ! D28 D(10,2,17,16) 179.3565 calculate D2E/DX2 analytically ! ! D29 D(10,2,17,19) -52.781 calculate D2E/DX2 analytically ! ! D30 D(10,2,17,20) 68.0366 calculate D2E/DX2 analytically ! ! D31 D(13,2,17,16) -59.4076 calculate D2E/DX2 analytically ! ! D32 D(13,2,17,19) 68.4549 calculate D2E/DX2 analytically ! ! D33 D(13,2,17,20) -170.7275 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 169.4022 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,7) 45.4374 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,8) -69.9056 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -32.8339 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -156.7988 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 87.8583 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,1) 66.0255 calculate D2E/DX2 analytically ! ! D41 D(16,3,4,7) -57.9394 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,8) -173.2823 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -155.3348 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 34.3187 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,12) 1.3964 calculate D2E/DX2 analytically ! ! D46 D(9,3,11,13) -168.9501 calculate D2E/DX2 analytically ! ! D47 D(16,3,11,12) 101.7952 calculate D2E/DX2 analytically ! ! D48 D(16,3,11,13) -68.5513 calculate D2E/DX2 analytically ! ! D49 D(4,3,16,17) -61.4566 calculate D2E/DX2 analytically ! ! D50 D(4,3,16,18) 170.6869 calculate D2E/DX2 analytically ! ! D51 D(4,3,16,22) 49.8826 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,17) -179.4487 calculate D2E/DX2 analytically ! ! D53 D(9,3,16,18) 52.6948 calculate D2E/DX2 analytically ! ! D54 D(9,3,16,22) -68.1095 calculate D2E/DX2 analytically ! ! D55 D(11,3,16,17) 59.3297 calculate D2E/DX2 analytically ! ! D56 D(11,3,16,18) -68.5267 calculate D2E/DX2 analytically ! ! D57 D(11,3,16,22) 170.6689 calculate D2E/DX2 analytically ! ! D58 D(3,11,13,2) 0.0224 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,14) 170.3824 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,2) -170.3567 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,14) 0.0032 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,17) 0.935 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) -178.9194 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,16) -0.9306 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) 178.9349 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) 0.0462 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -102.6322 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,20) 106.2161 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 102.7194 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0411 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) -151.1107 calculate D2E/DX2 analytically ! ! D72 D(22,16,17,2) -106.1631 calculate D2E/DX2 analytically ! ! D73 D(22,16,17,19) 151.1586 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,20) 0.0069 calculate D2E/DX2 analytically ! ! D75 D(3,16,22,15) -111.1223 calculate D2E/DX2 analytically ! ! D76 D(3,16,22,23) 69.048 calculate D2E/DX2 analytically ! ! D77 D(17,16,22,15) 0.568 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,23) -179.2616 calculate D2E/DX2 analytically ! ! D79 D(18,16,22,15) 153.6204 calculate D2E/DX2 analytically ! ! D80 D(18,16,22,23) -26.2093 calculate D2E/DX2 analytically ! ! D81 D(2,17,20,15) 111.1008 calculate D2E/DX2 analytically ! ! D82 D(2,17,20,21) -69.0837 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) -0.5797 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,21) 179.2359 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) -153.6604 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,21) 26.1551 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 -1.328699 1.228206 1.202874 2 6 0 0.104738 0.852509 1.049067 3 6 0 -0.320899 3.529738 1.022376 4 6 0 -1.567675 2.731378 1.187461 5 1 0 -1.948400 0.731633 0.407417 6 1 0 -1.681543 0.808092 2.186375 7 1 0 -2.307892 2.995349 0.383844 8 1 0 -2.037184 3.040851 2.163202 9 1 0 -0.461008 4.604911 0.824171 10 1 0 0.305225 -0.216894 0.872589 11 6 0 0.876923 3.060170 1.560041 12 1 0 1.689390 3.755599 1.815218 13 6 0 1.096081 1.680707 1.573996 14 1 0 2.083301 1.276508 1.840367 15 8 0 -1.611948 1.919494 -2.058525 16 6 0 0.230756 2.938374 -0.991963 17 6 0 0.452926 1.545996 -0.977657 18 1 0 1.002751 3.711485 -0.999678 19 1 0 1.427142 1.051421 -0.971713 20 6 0 -0.709028 0.913368 -1.659146 21 8 0 -1.026682 -0.232798 -1.933220 22 6 0 -1.068223 3.164388 -1.682089 23 8 0 -1.726011 4.149123 -1.977602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489815 0.000000 3 C 2.518986 2.710984 0.000000 4 C 1.522128 2.519180 1.489658 0.000000 5 H 1.123996 2.154461 3.294894 2.180001 0.000000 6 H 1.126175 2.118075 3.257853 2.170214 1.800486 7 H 2.180004 3.294703 2.154399 1.124012 2.292204 8 H 2.170222 3.258523 2.118049 1.126181 2.902267 9 H 3.506912 3.801469 1.102231 2.206085 4.169928 10 H 2.206153 1.102253 3.801541 3.507022 2.488959 11 C 2.889365 2.393978 1.394401 2.494590 3.838369 12 H 3.983911 3.395003 2.172757 3.471538 4.935564 13 C 2.494404 1.394354 2.393957 2.889449 3.395661 14 H 3.471380 2.172704 3.395045 3.984038 4.313334 15 O 3.345868 3.707101 3.708321 3.346273 2.757732 16 C 3.189652 2.921048 2.170621 2.833212 3.402454 17 C 2.833707 2.170201 2.921330 3.189937 2.889288 18 H 4.056299 3.630086 2.423589 3.514438 4.423655 19 H 3.514932 2.423195 3.629613 4.056257 3.660403 20 C 2.945212 2.828487 3.766510 3.485055 2.416558 21 O 3.472871 3.369279 4.836357 4.337933 2.694118 22 C 3.484201 3.765612 2.829506 2.944701 3.325514 23 O 4.336477 4.835290 3.370140 3.471699 4.173369 6 7 8 9 10 6 H 0.000000 7 H 2.902675 0.000000 8 H 2.261025 1.800408 0.000000 9 H 4.214397 2.489087 2.592994 0.000000 10 H 2.593043 4.169622 4.214910 4.882546 0.000000 11 C 3.465530 3.395687 2.975936 2.172047 3.396848 12 H 4.493189 4.313360 3.810422 2.515496 4.311051 13 C 2.975174 3.838200 3.466195 3.396723 2.172168 14 H 3.809617 4.935428 4.493943 4.310966 2.515630 15 O 4.388534 2.758073 4.388764 4.104395 4.102577 16 C 4.277478 2.888048 3.887046 2.560122 3.665762 17 C 3.887359 3.402415 4.277878 3.665900 2.559884 18 H 5.077997 3.658872 4.437879 2.503443 4.407276 19 H 4.438091 4.423446 5.078099 4.406541 2.503751 20 C 3.967985 3.326382 4.571710 4.455992 2.952268 21 O 4.299227 4.175070 5.340277 5.597018 3.105929 22 C 4.570919 2.415250 3.967419 2.953837 4.454862 23 O 5.338836 2.691878 4.297831 3.107717 5.595678 11 12 13 14 15 11 C 0.000000 12 H 1.099473 0.000000 13 C 1.396833 2.171492 0.000000 14 H 2.171493 2.510317 1.099515 0.000000 15 O 4.537581 5.410731 4.537141 5.410144 0.000000 16 C 2.635355 3.267375 2.985743 3.770387 2.360345 17 C 2.985366 3.769794 2.634906 3.266804 2.360399 18 H 2.644278 2.897768 3.279720 3.893912 3.342012 19 H 3.278352 3.892087 2.643149 2.896378 3.342272 20 C 4.181766 5.089391 3.781592 4.491722 1.409631 21 O 5.164322 6.110249 4.524178 5.117613 2.233965 22 C 3.782309 4.492785 4.181818 5.089586 1.409646 23 O 4.525041 5.119112 5.164409 6.110619 2.234010 16 17 18 19 20 16 C 0.000000 17 C 1.410064 0.000000 18 H 1.092583 2.234308 0.000000 19 H 2.234355 1.092583 2.693850 0.000000 20 C 2.330016 1.488215 3.345825 2.248299 0.000000 21 O 3.538847 2.503287 4.532931 2.931718 1.220539 22 C 1.488187 2.330088 2.248095 3.346059 2.279614 23 O 2.503264 3.538916 2.931553 4.533205 3.406726 21 22 23 21 O 0.000000 22 C 3.406708 0.000000 23 O 4.437596 1.220540 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 0.965437 -0.760124 1.439378 2 6 0 1.370074 -1.355672 0.135100 3 6 0 1.371687 1.355312 0.133551 4 6 0 0.965956 0.762003 1.438330 5 1 0 -0.045396 -1.144611 1.745566 6 1 0 1.692417 -1.129282 2.216226 7 1 0 -0.044789 1.147592 1.743485 8 1 0 1.692661 1.131742 2.215167 9 1 0 1.213328 2.441081 0.028963 10 1 0 1.210596 -2.441463 0.032215 11 6 0 2.307176 0.697221 -0.664027 12 1 0 2.915885 1.253140 -1.391535 13 6 0 2.306468 -0.699611 -0.663008 14 1 0 2.914697 -1.257176 -1.389722 15 8 0 -2.077344 0.000284 0.274005 16 6 0 -0.291905 0.704816 -1.099701 17 6 0 -0.292035 -0.705248 -1.099450 18 1 0 0.066094 1.346495 -1.908294 19 1 0 0.066404 -1.347355 -1.907508 20 6 0 -1.425334 -1.139691 -0.238244 21 8 0 -1.886626 -2.218548 0.097900 22 6 0 -1.424961 1.139922 -0.238559 23 8 0 -1.885689 2.219048 0.097497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201343 0.8807894 0.6753492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565591883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\test\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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504196560783E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.77D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45665 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97164 -0.89238 -0.86944 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45539 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09315 0.10606 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151484 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892514 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897116 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897106 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861881 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149006 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859893 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148889 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264522 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205318 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205058 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829389 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829370 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677316 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263245 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677296 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263249 Mulliken charges: 1 1 C -0.151484 2 C -0.080856 3 C -0.080669 4 C -0.151484 5 H 0.107486 6 H 0.102884 7 H 0.107503 8 H 0.102894 9 H 0.138081 10 H 0.138119 11 C -0.149006 12 H 0.140107 13 C -0.148889 14 H 0.140078 15 O -0.264522 16 C -0.205318 17 C -0.205058 18 H 0.170611 19 H 0.170630 20 C 0.322684 21 O -0.263245 22 C 0.322704 23 O -0.263249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058886 2 C 0.057263 3 C 0.057412 4 C 0.058913 11 C -0.008899 13 C -0.008811 15 O -0.264522 16 C -0.034708 17 C -0.034428 20 C 0.322684 21 O -0.263245 22 C 0.322704 23 O -0.263249 APT charges: 1 1 C -0.063029 2 C -0.120020 3 C -0.119340 4 C -0.063168 5 H 0.057090 6 H 0.058105 7 H 0.057129 8 H 0.058149 9 H 0.098341 10 H 0.098405 11 C -0.157283 12 H 0.140689 13 C -0.156754 14 H 0.140659 15 O -0.819606 16 C -0.136276 17 C -0.135669 18 H 0.094415 19 H 0.094422 20 C 1.154959 21 O -0.718168 22 C 1.155096 23 O -0.718164 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052165 2 C -0.021615 3 C -0.020999 4 C 0.052110 11 C -0.016594 13 C -0.016095 15 O -0.819606 16 C -0.041861 17 C -0.041247 20 C 1.154959 21 O -0.718168 22 C 1.155096 23 O -0.718164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0011 Z= -1.7779 Tot= 5.5639 N-N= 4.705565591883D+02 E-N=-8.432646778366D+02 KE=-4.715036215007D+01 Exact polarizability: 112.815 0.000 122.745 -7.073 -0.006 70.255 Approx polarizability: 87.614 0.000 117.874 -8.114 -0.011 51.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1409 -2.2558 -0.3681 -0.0046 0.4134 1.5026 Low frequencies --- 3.3838 60.9261 123.8711 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3393249 16.5148077 8.9839064 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1409 60.9260 123.8711 Red. masses -- 7.0424 4.4899 7.1643 Frc consts -- 2.7367 0.0098 0.0648 IR Inten -- 97.0850 0.5523 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 6 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 7 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 8 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 9 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 10 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 11 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 12 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 13 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 14 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 15 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2282 167.5420 219.0368 Red. masses -- 8.3683 14.3972 4.4384 Frc consts -- 0.0956 0.2381 0.1255 IR Inten -- 4.1503 0.3661 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 2 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.16 3 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 5 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 6 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 7 1 -0.24 0.01 -0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.15 8 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 9 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 10 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.09 -0.09 -0.07 12 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 14 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 15 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 16 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 17 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 18 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 19 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 22 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 23 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7665 258.0151 359.4669 Red. masses -- 3.8329 1.9102 3.0036 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3484 0.1321 2.8059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 5 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 6 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 7 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 8 1 -0.23 -0.01 -0.06 -0.41 0.21 0.14 0.33 0.01 -0.12 9 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 10 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 11 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 12 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 13 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 14 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 15 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 16 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 18 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 19 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6299 446.5985 500.9180 Red. masses -- 11.0294 7.0465 2.1238 Frc consts -- 0.9916 0.8281 0.3140 IR Inten -- 19.5856 0.0292 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 3 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 4 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 5 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 6 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 7 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 8 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 9 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 10 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 11 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 12 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 13 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 14 1 -0.15 0.00 -0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 15 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 16 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 17 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 18 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 19 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 20 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 21 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 22 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9213 581.9568 601.4789 Red. masses -- 6.2295 5.5738 5.5641 Frc consts -- 1.1302 1.1122 1.1860 IR Inten -- 17.4579 0.4714 1.3348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 2 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 0.04 0.31 0.04 3 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 4 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 5 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 6 1 -0.05 -0.05 0.08 -0.01 0.14 -0.19 -0.22 -0.13 0.24 7 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 8 1 0.05 -0.05 -0.07 0.01 0.14 0.19 -0.22 0.13 0.24 9 1 0.01 0.01 0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 10 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 11 6 0.05 0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 12 1 0.15 0.00 0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 13 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 14 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 15 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 16 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 17 6 0.19 0.14 -0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 18 1 -0.35 0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 19 1 0.35 0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 20 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 21 8 -0.18 0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 22 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 23 8 0.18 0.10 -0.10 0.02 0.02 0.00 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2528 698.0924 734.5815 Red. masses -- 6.7834 12.1767 6.0672 Frc consts -- 1.8170 3.4963 1.9289 IR Inten -- 9.2696 0.8763 4.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 5 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 7 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 9 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 10 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 11 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 13 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 14 1 0.06 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 15 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 16 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 18 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 19 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.05 0.09 -0.06 0.30 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 22 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.05 -0.09 -0.06 -0.30 23 8 0.05 0.05 0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5475 802.3782 819.8015 Red. masses -- 5.8258 1.1454 1.2139 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5720 72.0955 0.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 5 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 6 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 7 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 8 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 9 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 10 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 11 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 12 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 13 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 14 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 18 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 19 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5863 891.9892 971.1024 Red. masses -- 1.5089 1.1532 1.4863 Frc consts -- 0.6847 0.5406 0.8258 IR Inten -- 1.2868 13.6269 1.0216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 2 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 5 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 6 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 7 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 8 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.19 9 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.17 0.01 -0.15 10 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 11 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 12 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 13 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 14 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 18 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 19 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.40 0.16 -0.32 20 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7468 984.8723 996.8419 Red. masses -- 1.3223 1.4600 2.0526 Frc consts -- 0.7433 0.8344 1.2017 IR Inten -- 0.0544 2.7228 0.1054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 5 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 6 1 0.03 0.15 0.07 -0.03 -0.01 0.04 0.08 -0.14 -0.13 7 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 8 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 9 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 10 1 -0.36 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 11 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 12 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 13 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 14 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 15 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 17 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 20 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 21 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 23 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1779 1063.8084 1068.9800 Red. masses -- 1.6386 2.0733 2.1184 Frc consts -- 1.0831 1.3824 1.4262 IR Inten -- 0.0532 1.9167 19.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 5 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 6 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 7 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 8 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 9 1 -0.17 -0.03 -0.16 -0.30 -0.08 0.41 0.06 0.00 0.06 10 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 11 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 12 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 13 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 14 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 15 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 18 1 -0.22 0.03 -0.04 -0.12 -0.18 -0.15 -0.46 0.38 0.23 19 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9893 1099.5644 1101.8391 Red. masses -- 1.1755 5.0996 1.6993 Frc consts -- 0.8319 3.6327 1.2155 IR Inten -- 3.1893 2.8793 9.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 2 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 4 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 5 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 6 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 7 1 0.02 0.03 -0.03 -0.01 0.00 0.00 0.07 0.26 -0.12 8 1 -0.01 -0.11 0.05 0.00 0.10 -0.04 0.12 0.17 -0.27 9 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 10 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 12 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 13 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 14 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 15 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 16 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 17 6 0.05 -0.03 -0.03 -0.23 0.01 0.19 -0.04 0.02 -0.01 18 1 -0.32 0.56 0.22 -0.36 0.23 0.33 -0.11 -0.09 -0.14 19 1 -0.32 -0.56 0.22 -0.36 -0.23 0.33 0.11 -0.09 0.14 20 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 22 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 23 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5958 1167.4838 1182.3538 Red. masses -- 1.1605 1.1565 1.2244 Frc consts -- 0.9210 0.9287 1.0085 IR Inten -- 1.3470 3.2350 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 5 1 0.09 -0.35 -0.29 0.07 -0.42 -0.08 -0.02 0.08 -0.01 6 1 -0.09 0.38 0.29 -0.02 0.51 0.18 0.05 -0.10 -0.12 7 1 0.09 0.35 -0.30 -0.07 -0.41 0.07 -0.02 -0.08 -0.01 8 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 9 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 10 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 11 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 12 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 13 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 14 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 19 1 0.09 0.03 0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7230 1203.0071 1208.2661 Red. masses -- 1.4845 1.5019 2.0139 Frc consts -- 1.2568 1.2806 1.7323 IR Inten -- 93.1058 0.8560 161.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 5 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 6 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 7 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 8 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 9 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 10 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 11 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 12 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 13 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 14 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 15 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 17 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 18 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 19 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 20 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7163 1303.9684 1335.8984 Red. masses -- 1.1073 2.6340 1.3207 Frc consts -- 1.0075 2.6387 1.3887 IR Inten -- 3.2075 0.0534 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 5 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 6 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 7 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 8 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 9 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 10 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 11 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 12 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 13 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 14 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 17 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 19 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5306 1401.5813 1409.3428 Red. masses -- 8.1523 1.1167 3.5038 Frc consts -- 9.3007 1.2925 4.1004 IR Inten -- 220.3874 5.3876 1.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 2 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 5 1 0.06 -0.04 0.13 0.23 -0.25 0.40 0.05 -0.28 -0.27 6 1 -0.10 -0.08 0.05 -0.35 -0.26 0.19 0.07 -0.19 -0.18 7 1 0.06 0.04 0.12 -0.23 -0.24 -0.39 0.05 0.27 -0.27 8 1 -0.10 0.08 0.05 0.35 -0.25 -0.19 0.07 0.19 -0.18 9 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 10 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 11 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 12 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 13 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 14 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 15 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 19 1 0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 20 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2318 1442.4219 1470.8203 Red. masses -- 1.1206 2.2875 6.0547 Frc consts -- 1.3224 2.8041 7.7173 IR Inten -- 3.2588 2.8764 95.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 2 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 4 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.00 -0.06 5 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 6 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 7 1 0.23 0.24 0.41 0.02 -0.33 0.32 0.02 0.11 -0.08 8 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 9 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 10 1 0.00 0.01 -0.01 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 11 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 12 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 13 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 14 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 19 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1228 1665.5997 1691.7932 Red. masses -- 4.5777 9.5858 8.3944 Frc consts -- 6.4308 15.6682 14.1558 IR Inten -- 1.9150 14.3051 17.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 -0.01 -0.08 2 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 3 6 -0.17 0.01 0.22 0.11 -0.13 -0.17 0.26 -0.13 -0.31 4 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 5 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 6 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 7 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 8 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 9 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 10 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 11 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 12 1 0.26 -0.16 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 13 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 14 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 17 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.01 -0.01 18 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 19 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6204 2176.0071 2980.7225 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1398 35.9072 5.6898 IR Inten -- 632.3569 202.3170 0.0438 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 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 0.06 0.00 0.02 5 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 6 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 0.38 7 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 8 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.39 9 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.03 0.04 0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 19 1 0.00 -0.02 0.03 -0.02 0.07 0.04 0.00 0.00 0.00 20 6 -0.26 -0.49 0.19 0.23 0.53 -0.17 0.00 0.00 0.00 21 8 0.15 0.34 -0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 6 0.26 -0.49 -0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 23 8 -0.15 0.34 0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3908 3071.9632 3073.2002 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8137 5.8263 5.8521 IR Inten -- 17.0906 11.7025 4.7070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 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 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 5 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.14 6 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 7 1 0.38 -0.16 -0.13 0.51 -0.18 -0.14 -0.49 0.17 0.13 8 1 0.34 0.19 0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -- 3165.2516 3166.4271 3186.6155 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3683 6.4456 IR Inten -- 57.3398 4.9549 32.6457 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 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 0.64 -0.06 -0.11 0.72 -0.07 0.02 -0.10 0.01 10 1 0.11 0.73 0.07 -0.10 -0.63 -0.06 -0.02 -0.11 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 12 1 -0.05 -0.05 0.06 -0.08 -0.08 0.10 -0.38 -0.35 0.45 13 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 14 1 0.07 -0.06 -0.08 -0.08 0.07 0.09 0.39 -0.36 -0.46 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 61 62 63 A A A Frequencies -- 3196.8028 3224.4716 3230.5698 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5409 6.6195 6.6846 IR Inten -- 59.2353 46.3327 82.8124 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 -0.35 0.46 0.00 0.00 0.00 0.01 0.01 -0.01 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 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 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 0.23 0.41 -0.52 19 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 0.23 -0.41 -0.52 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 -- 1479.133282049.004322672.30826 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00002 Z 0.00255 -0.00002 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22013 0.88079 0.67535 1 imaginary frequencies ignored. Zero-point vibrational energy 486509.3 (Joules/Mol) 116.27852 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.66 178.22 200.32 241.06 315.14 (Kelvin) 337.78 371.23 517.19 562.03 642.55 720.71 798.41 837.30 865.39 970.10 1004.40 1056.90 1110.08 1154.44 1179.51 1262.65 1283.37 1397.20 1405.32 1417.01 1434.23 1523.92 1530.58 1538.02 1576.88 1582.03 1585.30 1669.84 1679.75 1701.14 1724.69 1730.86 1738.42 1787.99 1876.12 1922.06 2002.10 2016.56 2027.73 2036.20 2075.32 2116.18 2221.65 2396.42 2434.11 3019.44 3130.78 4288.59 4321.20 4419.86 4421.64 4554.09 4555.78 4584.82 4599.48 4639.29 4648.06 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149540 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.240 98.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.390 Vibration 1 0.597 1.973 4.427 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164590D-68 -68.783596 -158.380084 Total V=0 0.281221D+17 16.449048 37.875333 Vib (Bot) 0.172991D-82 -82.761977 -190.566494 Vib (Bot) 1 0.338903D+01 0.530076 1.220545 Vib (Bot) 2 0.164826D+01 0.217025 0.499719 Vib (Bot) 3 0.146075D+01 0.164577 0.378952 Vib (Bot) 4 0.120380D+01 0.080553 0.185481 Vib (Bot) 5 0.903426D+00 -0.044108 -0.101561 Vib (Bot) 6 0.837190D+00 -0.077176 -0.177704 Vib (Bot) 7 0.753525D+00 -0.122903 -0.282994 Vib (Bot) 8 0.510077D+00 -0.292365 -0.673194 Vib (Bot) 9 0.459387D+00 -0.337822 -0.777863 Vib (Bot) 10 0.385043D+00 -0.414490 -0.954399 Vib (Bot) 11 0.327836D+00 -0.484343 -1.115240 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267751 Vib (Bot) 13 0.261331D+00 -0.582809 -1.341967 Vib (Bot) 14 0.247877D+00 -0.605764 -1.394824 Vib (V=0) 0.295575D+03 2.470668 5.688922 Vib (V=0) 1 0.392572D+01 0.593919 1.367550 Vib (V=0) 2 0.222243D+01 0.346827 0.798600 Vib (V=0) 3 0.204396D+01 0.310471 0.714887 Vib (V=0) 4 0.180351D+01 0.256118 0.589732 Vib (V=0) 5 0.153256D+01 0.185417 0.426939 Vib (V=0) 6 0.147513D+01 0.168832 0.388749 Vib (V=0) 7 0.140432D+01 0.147467 0.339555 Vib (V=0) 8 0.121427D+01 0.084314 0.194141 Vib (V=0) 9 0.117900D+01 0.071512 0.164664 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109789D+01 0.040560 0.093393 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027013 0.062200 Vib (V=0) 14 0.105807D+01 0.024515 0.056447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101874D+07 6.008065 13.834080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037034 0.000005993 0.000015016 2 6 -0.000062376 0.000014598 -0.000002235 3 6 0.000107754 0.000012992 -0.000063682 4 6 -0.000017299 -0.000057508 0.000054685 5 1 -0.000008239 0.000009888 -0.000006983 6 1 -0.000003210 -0.000003768 -0.000008141 7 1 -0.000007852 -0.000008751 0.000003722 8 1 0.000000443 0.000000156 -0.000002466 9 1 -0.000027803 0.000016745 0.000014472 10 1 -0.000012433 -0.000002760 0.000013230 11 6 -0.000096704 -0.000069179 0.000023008 12 1 0.000031314 -0.000038205 -0.000003968 13 6 0.000018358 0.000057771 0.000020893 14 1 0.000002408 0.000057064 -0.000010127 15 8 0.000010859 0.000009568 0.000002933 16 6 0.000051306 0.000038101 -0.000036405 17 6 -0.000016489 -0.000016741 -0.000026253 18 1 0.000000594 0.000003548 0.000022868 19 1 -0.000001703 -0.000001236 -0.000016597 20 6 0.000004272 -0.000024287 -0.000010963 21 8 -0.000003340 0.000010475 0.000013533 22 6 -0.000008581 0.000003014 0.000004881 23 8 0.000001690 -0.000017479 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107754 RMS 0.000030448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099625 RMS 0.000016476 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 --- -0.06889 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02494 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04990 0.06274 Eigenvalues --- 0.06519 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09240 0.11052 0.11085 0.11591 0.12014 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25816 Eigenvalues --- 0.30814 0.31428 0.31614 0.32108 0.33622 Eigenvalues --- 0.34301 0.35234 0.35280 0.35699 0.36325 Eigenvalues --- 0.37292 0.38075 0.38877 0.39478 0.40226 Eigenvalues --- 0.40627 0.43484 0.50250 0.53256 0.60943 Eigenvalues --- 0.67501 1.17541 1.18481 Eigenvectors required to have negative eigenvalues: R7 R11 R19 D71 D73 1 0.56841 0.56818 -0.14903 -0.13633 0.13627 R10 R6 R15 D19 D44 1 -0.13098 -0.13098 0.12993 0.11401 -0.11397 Angle between quadratic step and forces= 68.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048731 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 -0.00004 0.00000 -0.00010 -0.00010 2.81524 R2 2.87640 -0.00004 0.00000 -0.00009 -0.00009 2.87632 R3 2.12404 0.00001 0.00000 0.00004 0.00004 2.12409 R4 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.63495 0.00003 0.00000 0.00004 0.00004 2.63499 R7 4.10109 0.00003 0.00000 0.00037 0.00037 4.10145 R8 2.81505 0.00005 0.00000 0.00020 0.00020 2.81524 R9 2.08291 0.00002 0.00000 0.00003 0.00003 2.08295 R10 2.63504 -0.00005 0.00000 -0.00005 -0.00005 2.63499 R11 4.10188 0.00001 0.00000 -0.00043 -0.00043 4.10145 R12 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12815 R14 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R15 2.63963 -0.00010 0.00000 -0.00014 -0.00014 2.63950 R16 2.07778 -0.00002 0.00000 -0.00005 -0.00005 2.07773 R17 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R18 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R19 2.66463 0.00002 0.00000 0.00009 0.00009 2.66472 R20 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.81227 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R23 2.81232 -0.00001 0.00000 -0.00005 -0.00005 2.81227 R24 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R25 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A2 1.92410 0.00001 0.00000 0.00005 0.00005 1.92416 A3 1.87291 0.00000 0.00000 0.00009 0.00009 1.87300 A4 1.92044 -0.00001 0.00000 -0.00013 -0.00013 1.92031 A5 1.90504 0.00000 0.00000 0.00010 0.00010 1.90514 A6 1.85511 0.00000 0.00000 -0.00008 -0.00008 1.85503 A7 2.02216 -0.00001 0.00000 -0.00007 -0.00007 2.02209 A8 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A9 1.74183 0.00003 0.00000 0.00001 0.00001 1.74184 A10 2.10275 0.00001 0.00000 0.00006 0.00006 2.10281 A11 1.70250 -0.00001 0.00000 0.00014 0.00014 1.70263 A12 1.61852 -0.00001 0.00000 0.00000 0.00000 1.61852 A13 2.02230 0.00000 0.00000 -0.00021 -0.00021 2.02209 A14 2.08950 -0.00003 0.00000 -0.00043 -0.00043 2.08907 A15 1.74116 0.00003 0.00000 0.00068 0.00068 1.74184 A16 2.10252 0.00002 0.00000 0.00030 0.00030 2.10281 A17 1.70236 0.00000 0.00000 0.00028 0.00028 1.70264 A18 1.61858 0.00000 0.00000 -0.00006 -0.00006 1.61852 A19 1.98120 0.00000 0.00000 0.00005 0.00005 1.98125 A20 1.92043 -0.00001 0.00000 -0.00012 -0.00012 1.92031 A21 1.90504 0.00000 0.00000 0.00010 0.00010 1.90514 A22 1.92419 0.00001 0.00000 -0.00003 -0.00003 1.92416 A23 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A24 1.85497 0.00000 0.00000 0.00007 0.00007 1.85503 A25 2.10746 0.00003 0.00000 0.00033 0.00033 2.10780 A26 2.06144 0.00003 0.00000 0.00008 0.00008 2.06152 A27 2.10179 -0.00006 0.00000 -0.00050 -0.00050 2.10129 A28 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A29 2.10739 0.00005 0.00000 0.00041 0.00041 2.10780 A30 2.10173 -0.00005 0.00000 -0.00044 -0.00044 2.10129 A31 1.88347 0.00001 0.00000 0.00004 0.00004 1.88351 A32 1.87512 -0.00001 0.00000 0.00004 0.00004 1.87516 A33 1.56414 0.00000 0.00000 0.00008 0.00008 1.56423 A34 1.73872 0.00001 0.00000 -0.00056 -0.00056 1.73816 A35 2.19872 0.00001 0.00000 0.00006 0.00006 2.19878 A36 1.86732 -0.00001 0.00000 -0.00006 -0.00006 1.86726 A37 2.10134 0.00001 0.00000 0.00021 0.00021 2.10155 A38 1.87521 -0.00001 0.00000 -0.00005 -0.00005 1.87516 A39 1.56413 0.00001 0.00000 0.00010 0.00010 1.56423 A40 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A41 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19878 A42 1.86721 0.00001 0.00000 0.00005 0.00005 1.86726 A43 2.10163 -0.00001 0.00000 -0.00007 -0.00007 2.10155 A44 1.90333 -0.00001 0.00000 -0.00004 -0.00004 1.90330 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 2.35353 0.00001 0.00000 0.00005 0.00005 2.35357 A47 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.02637 -0.00001 0.00000 -0.00006 -0.00006 2.02631 A49 2.35353 0.00001 0.00000 0.00004 0.00004 2.35357 D1 -2.95636 -0.00001 0.00000 -0.00032 -0.00032 -2.95669 D2 0.57404 0.00000 0.00000 -0.00019 -0.00019 0.57385 D3 -1.15162 0.00000 0.00000 -0.00018 -0.00018 -1.15180 D4 -0.79276 -0.00001 0.00000 -0.00048 -0.00048 -0.79324 D5 2.73764 0.00000 0.00000 -0.00034 -0.00034 2.73730 D6 1.01198 0.00000 0.00000 -0.00034 -0.00034 1.01165 D7 1.22040 -0.00001 0.00000 -0.00049 -0.00049 1.21991 D8 -1.53238 0.00000 0.00000 -0.00036 -0.00036 -1.53274 D9 3.02515 0.00000 0.00000 -0.00035 -0.00035 3.02479 D10 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D11 2.16508 0.00001 0.00000 0.00045 0.00045 2.16554 D12 -2.08890 0.00000 0.00000 0.00052 0.00052 -2.08838 D13 -2.16614 0.00000 0.00000 0.00060 0.00060 -2.16554 D14 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D15 2.02870 0.00000 0.00000 0.00057 0.00057 2.02927 D16 2.08767 0.00000 0.00000 0.00071 0.00071 2.08838 D17 -2.02988 0.00001 0.00000 0.00062 0.00062 -2.02927 D18 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D19 -0.59973 -0.00001 0.00000 0.00005 0.00005 -0.59968 D20 2.71068 -0.00001 0.00000 0.00036 0.00036 2.71104 D21 2.94882 0.00000 0.00000 0.00022 0.00022 2.94904 D22 -0.02395 0.00001 0.00000 0.00053 0.00053 -0.02342 D23 1.19636 0.00002 0.00000 0.00006 0.00006 1.19642 D24 -1.77641 0.00002 0.00000 0.00037 0.00037 -1.77605 D25 1.07095 0.00001 0.00000 0.00066 0.00066 1.07162 D26 -2.98061 0.00000 0.00000 0.00067 0.00067 -2.97995 D27 -0.87195 0.00000 0.00000 0.00061 0.00061 -0.87134 D28 3.13036 0.00000 0.00000 0.00063 0.00063 3.13099 D29 -0.92120 0.00000 0.00000 0.00063 0.00063 -0.92058 D30 1.18746 -0.00001 0.00000 0.00057 0.00057 1.18803 D31 -1.03686 0.00001 0.00000 0.00070 0.00070 -1.03615 D32 1.19476 0.00001 0.00000 0.00070 0.00070 1.19547 D33 -2.97976 0.00001 0.00000 0.00065 0.00065 -2.97911 D34 2.95663 0.00000 0.00000 0.00006 0.00006 2.95669 D35 0.79303 0.00001 0.00000 0.00021 0.00021 0.79324 D36 -1.22008 0.00001 0.00000 0.00018 0.00018 -1.21990 D37 -0.57306 -0.00001 0.00000 -0.00079 -0.00079 -0.57385 D38 -2.73665 -0.00001 0.00000 -0.00064 -0.00064 -2.73730 D39 1.53342 -0.00001 0.00000 -0.00067 -0.00067 1.53274 D40 1.15236 -0.00001 0.00000 -0.00056 -0.00056 1.15180 D41 -1.01123 0.00000 0.00000 -0.00041 -0.00041 -1.01165 D42 -3.02435 0.00000 0.00000 -0.00044 -0.00044 -3.02479 D43 -2.71110 0.00000 0.00000 0.00006 0.00006 -2.71104 D44 0.59897 0.00002 0.00000 0.00070 0.00070 0.59968 D45 0.02437 -0.00002 0.00000 -0.00095 -0.00095 0.02342 D46 -2.94873 -0.00001 0.00000 -0.00031 -0.00031 -2.94904 D47 1.77666 -0.00002 0.00000 -0.00062 -0.00062 1.77605 D48 -1.19645 -0.00001 0.00000 0.00003 0.00003 -1.19642 D49 -1.07262 0.00002 0.00000 0.00100 0.00100 -1.07162 D50 2.97905 0.00001 0.00000 0.00090 0.00090 2.97995 D51 0.87062 0.00001 0.00000 0.00072 0.00072 0.87133 D52 -3.13197 0.00002 0.00000 0.00098 0.00098 -3.13099 D53 0.91970 0.00001 0.00000 0.00088 0.00088 0.92058 D54 -1.18874 0.00000 0.00000 0.00070 0.00070 -1.18804 D55 1.03550 -0.00001 0.00000 0.00065 0.00065 1.03615 D56 -1.19602 -0.00001 0.00000 0.00055 0.00055 -1.19547 D57 2.97873 -0.00002 0.00000 0.00037 0.00037 2.97911 D58 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D59 2.97373 -0.00001 0.00000 -0.00061 -0.00061 2.97312 D60 -2.97329 -0.00001 0.00000 0.00017 0.00017 -2.97312 D61 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D62 0.01632 0.00000 0.00000 -0.00019 -0.00019 0.01613 D63 -3.12273 -0.00001 0.00000 -0.00042 -0.00042 -3.12316 D64 -0.01624 0.00000 0.00000 0.00011 0.00011 -0.01613 D65 3.12300 0.00001 0.00000 0.00015 0.00015 3.12316 D66 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D67 -1.79127 0.00000 0.00000 -0.00089 -0.00089 -1.79216 D68 1.85382 0.00000 0.00000 -0.00076 -0.00076 1.85306 D69 1.79279 -0.00001 0.00000 -0.00063 -0.00063 1.79216 D70 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D71 -2.63738 -0.00001 0.00000 -0.00059 -0.00059 -2.63797 D72 -1.85290 0.00000 0.00000 -0.00016 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:35:49 2014.