Entering Link 1 = C:\G09W\l1.exe PID= 1320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\DIELS_ALDER_EXO_OPT1.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.51316 -2.63266 0.99923 C 0.9161 -2.18646 0.97613 C 0.93192 -0.83831 1.01123 C -0.48649 -0.36054 1.05851 O -1.33273 -1.48735 1.04945 H 1.73828 -2.90178 0.93721 H 1.77068 -0.14141 1.0091 O -1.02034 0.73172 1.10032 O -1.07256 -3.71287 0.98444 C -0.37163 -0.81291 -1.07416 C 0.96093 -0.16498 -1.07446 C 2.11509 -0.84977 -1.07442 C 2.11515 -2.29749 -1.07426 C 0.96105 -2.98238 -1.07436 H -0.93849 -0.44607 -1.97468 H 0.94801 0.93605 -1.07467 H 3.09092 -0.34214 -1.07457 H 3.09102 -2.80504 -1.0741 H 0.94822 -4.08341 -1.07435 H -0.93778 -0.44652 -0.17301 C -0.37156 -2.33456 -1.07454 H -0.88792 -2.67314 -1.94841 H -0.8884 -2.67352 -0.2011 The following ModRedundant input section has been read: B 2 14 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,5) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2166 estimate D2E/DX2 ! ! R4 R(1,23) 1.2583 estimate D2E/DX2 ! ! R5 R(2,3) 1.3487 estimate D2E/DX2 ! ! R6 R(2,6) 1.0905 estimate D2E/DX2 ! ! R7 R(2,14) 2.2 Frozen ! ! R8 R(3,4) 1.4975 estimate D2E/DX2 ! ! R9 R(3,7) 1.0905 estimate D2E/DX2 ! ! R10 R(3,11) 2.1919 Frozen ! ! R11 R(4,5) 1.4092 estimate D2E/DX2 ! ! R12 R(4,8) 1.2165 estimate D2E/DX2 ! ! R13 R(4,20) 1.3144 estimate D2E/DX2 ! ! R14 R(10,11) 1.4817 estimate D2E/DX2 ! ! R15 R(10,15) 1.1255 estimate D2E/DX2 ! ! R16 R(10,20) 1.1255 estimate D2E/DX2 ! ! R17 R(10,21) 1.5216 estimate D2E/DX2 ! ! R18 R(11,12) 1.342 estimate D2E/DX2 ! ! R19 R(11,16) 1.1011 estimate D2E/DX2 ! ! R20 R(12,13) 1.4477 estimate D2E/DX2 ! ! R21 R(12,17) 1.1 estimate D2E/DX2 ! ! R22 R(13,14) 1.342 estimate D2E/DX2 ! ! R23 R(13,18) 1.1 estimate D2E/DX2 ! ! R24 R(14,19) 1.1011 estimate D2E/DX2 ! ! R25 R(14,21) 1.4817 estimate D2E/DX2 ! ! R26 R(21,22) 1.07 estimate D2E/DX2 ! ! R27 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2683 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.6893 estimate D2E/DX2 ! ! A3 A(2,1,23) 106.2358 estimate D2E/DX2 ! ! A4 A(5,1,9) 117.0424 estimate D2E/DX2 ! ! A5 A(5,1,23) 83.5093 estimate D2E/DX2 ! ! A6 A(9,1,23) 79.7727 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.9775 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.6488 estimate D2E/DX2 ! ! A9 A(3,2,6) 130.3737 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.9768 estimate D2E/DX2 ! ! A11 A(2,3,7) 130.3743 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.6489 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.2695 estimate D2E/DX2 ! ! A14 A(3,4,8) 134.6883 estimate D2E/DX2 ! ! A15 A(3,4,20) 105.9477 estimate D2E/DX2 ! ! A16 A(5,4,8) 117.0422 estimate D2E/DX2 ! ! A17 A(5,4,20) 74.6626 estimate D2E/DX2 ! ! A18 A(8,4,20) 86.5757 estimate D2E/DX2 ! ! A19 A(1,5,4) 107.5079 estimate D2E/DX2 ! ! A20 A(11,10,15) 108.0742 estimate D2E/DX2 ! ! A21 A(11,10,20) 108.07 estimate D2E/DX2 ! ! A22 A(11,10,21) 115.9281 estimate D2E/DX2 ! ! A23 A(15,10,20) 106.3285 estimate D2E/DX2 ! ! A24 A(15,10,21) 109.0112 estimate D2E/DX2 ! ! A25 A(20,10,21) 109.0105 estimate D2E/DX2 ! ! A26 A(10,11,12) 123.3876 estimate D2E/DX2 ! ! A27 A(10,11,16) 115.2582 estimate D2E/DX2 ! ! A28 A(12,11,16) 121.3541 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.6842 estimate D2E/DX2 ! ! A30 A(11,12,17) 121.8347 estimate D2E/DX2 ! ! A31 A(13,12,17) 117.4812 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.6842 estimate D2E/DX2 ! ! A33 A(12,13,18) 117.4812 estimate D2E/DX2 ! ! A34 A(14,13,18) 121.8346 estimate D2E/DX2 ! ! A35 A(13,14,19) 121.354 estimate D2E/DX2 ! ! A36 A(13,14,21) 123.3877 estimate D2E/DX2 ! ! A37 A(19,14,21) 115.2583 estimate D2E/DX2 ! ! A38 A(4,20,10) 126.7798 estimate D2E/DX2 ! ! A39 A(10,21,14) 115.9282 estimate D2E/DX2 ! ! A40 A(10,21,22) 108.4577 estimate D2E/DX2 ! ! A41 A(10,21,23) 108.4549 estimate D2E/DX2 ! ! A42 A(14,21,22) 107.2036 estimate D2E/DX2 ! ! A43 A(14,21,23) 107.2065 estimate D2E/DX2 ! ! A44 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! A45 A(1,23,21) 128.6359 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0039 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 179.9985 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -179.9992 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 0.0031 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 88.3997 estimate D2E/DX2 ! ! D6 D(23,1,2,6) -91.5979 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0013 estimate D2E/DX2 ! ! D8 D(9,1,5,4) 179.9976 estimate D2E/DX2 ! ! D9 D(23,1,5,4) -104.996 estimate D2E/DX2 ! ! D10 D(2,1,23,21) -8.0567 estimate D2E/DX2 ! ! D11 D(5,1,23,21) 99.1287 estimate D2E/DX2 ! ! D12 D(9,1,23,21) -141.8263 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0047 estimate D2E/DX2 ! ! D14 D(1,2,3,7) -179.9978 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -179.9979 estimate D2E/DX2 ! ! D16 D(6,2,3,7) -0.0004 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.004 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9999 estimate D2E/DX2 ! ! D19 D(2,3,4,20) -78.7384 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 179.9982 estimate D2E/DX2 ! ! D21 D(7,3,4,8) 0.0023 estimate D2E/DX2 ! ! D22 D(7,3,4,20) 101.2638 estimate D2E/DX2 ! ! D23 D(3,4,5,1) 0.0015 estimate D2E/DX2 ! ! D24 D(8,4,5,1) 179.9982 estimate D2E/DX2 ! ! D25 D(20,4,5,1) 102.0937 estimate D2E/DX2 ! ! D26 D(3,4,20,10) 0.4302 estimate D2E/DX2 ! ! D27 D(5,4,20,10) -104.6221 estimate D2E/DX2 ! ! D28 D(8,4,20,10) 136.1233 estimate D2E/DX2 ! ! D29 D(15,10,11,12) -122.6927 estimate D2E/DX2 ! ! D30 D(15,10,11,16) 57.3105 estimate D2E/DX2 ! ! D31 D(20,10,11,12) 122.6267 estimate D2E/DX2 ! ! D32 D(20,10,11,16) -57.3702 estimate D2E/DX2 ! ! D33 D(21,10,11,12) -0.0309 estimate D2E/DX2 ! ! D34 D(21,10,11,16) 179.9722 estimate D2E/DX2 ! ! D35 D(11,10,20,4) -46.6282 estimate D2E/DX2 ! ! D36 D(15,10,20,4) -162.4545 estimate D2E/DX2 ! ! D37 D(21,10,20,4) 80.1609 estimate D2E/DX2 ! ! D38 D(11,10,21,14) 0.0345 estimate D2E/DX2 ! ! D39 D(11,10,21,22) -120.5616 estimate D2E/DX2 ! ! D40 D(11,10,21,23) 120.6321 estimate D2E/DX2 ! ! D41 D(15,10,21,14) 122.2012 estimate D2E/DX2 ! ! D42 D(15,10,21,22) 1.6051 estimate D2E/DX2 ! ! D43 D(15,10,21,23) -117.2011 estimate D2E/DX2 ! ! D44 D(20,10,21,14) -122.1263 estimate D2E/DX2 ! ! D45 D(20,10,21,22) 117.2776 estimate D2E/DX2 ! ! D46 D(20,10,21,23) -1.5286 estimate D2E/DX2 ! ! D47 D(10,11,12,13) 0.0083 estimate D2E/DX2 ! ! D48 D(10,11,12,17) -179.9949 estimate D2E/DX2 ! ! D49 D(16,11,12,13) -179.9951 estimate D2E/DX2 ! ! D50 D(16,11,12,17) 0.0018 estimate D2E/DX2 ! ! D51 D(11,12,13,14) 0.0107 estimate D2E/DX2 ! ! D52 D(11,12,13,18) -179.9919 estimate D2E/DX2 ! ! D53 D(17,12,13,14) -179.9863 estimate D2E/DX2 ! ! D54 D(17,12,13,18) 0.0111 estimate D2E/DX2 ! ! D55 D(12,13,14,19) 179.9927 estimate D2E/DX2 ! ! D56 D(12,13,14,21) -0.0044 estimate D2E/DX2 ! ! D57 D(18,13,14,19) -0.0045 estimate D2E/DX2 ! ! D58 D(18,13,14,21) 179.9984 estimate D2E/DX2 ! ! D59 D(13,14,21,10) -0.0188 estimate D2E/DX2 ! ! D60 D(13,14,21,22) 121.2504 estimate D2E/DX2 ! ! D61 D(13,14,21,23) -121.2866 estimate D2E/DX2 ! ! D62 D(19,14,21,10) 179.984 estimate D2E/DX2 ! ! D63 D(19,14,21,22) -58.7468 estimate D2E/DX2 ! ! D64 D(19,14,21,23) 58.7162 estimate D2E/DX2 ! ! D65 D(10,21,23,1) -71.8881 estimate D2E/DX2 ! ! D66 D(14,21,23,1) 53.9779 estimate D2E/DX2 ! ! D67 D(22,21,23,1) 169.9476 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513162 -2.632655 0.999228 2 6 0 0.916098 -2.186459 0.976129 3 6 0 0.931921 -0.838309 1.011235 4 6 0 -0.486492 -0.360539 1.058511 5 8 0 -1.332733 -1.487346 1.049452 6 1 0 1.738285 -2.901776 0.937214 7 1 0 1.770677 -0.141411 1.009099 8 8 0 -1.020338 0.731719 1.100325 9 8 0 -1.072556 -3.712868 0.984441 10 6 0 -0.371627 -0.812913 -1.074163 11 6 0 0.960927 -0.164980 -1.074462 12 6 0 2.115088 -0.849774 -1.074423 13 6 0 2.115149 -2.297494 -1.074257 14 6 0 0.961050 -2.982382 -1.074355 15 1 0 -0.938486 -0.446070 -1.974675 16 1 0 0.948006 0.936047 -1.074669 17 1 0 3.090917 -0.342145 -1.074566 18 1 0 3.091020 -2.805042 -1.074095 19 1 0 0.948224 -4.083409 -1.074351 20 1 0 -0.937778 -0.446524 -0.173010 21 6 0 -0.371560 -2.334562 -1.074538 22 1 0 -0.887916 -2.673135 -1.948406 23 1 0 -0.888397 -2.673516 -0.201103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497467 0.000000 3 C 2.303928 1.348699 0.000000 4 C 2.273046 2.303916 1.497463 0.000000 5 O 1.409239 2.356136 2.356134 1.409220 0.000000 6 H 2.268322 1.090497 2.216663 3.379679 3.382952 7 H 3.379692 2.216667 1.090497 2.268319 3.382946 8 O 3.403889 3.504421 2.506839 1.216457 2.241523 9 O 1.216553 2.506938 3.504531 3.403978 2.241622 10 C 2.762326 2.783623 2.459424 2.183148 2.426588 11 C 3.544369 2.879811 2.191882 2.585119 3.394193 12 C 3.792940 2.725632 2.397912 3.399556 4.099368 13 C 3.364475 2.377843 2.806871 3.881885 4.129695 14 C 2.568143 2.200000 2.991250 3.676759 3.465131 15 H 3.715664 3.895597 3.545128 3.067871 3.222582 16 H 4.378550 3.735885 2.738539 2.879128 3.947974 17 H 4.747257 3.512362 3.042697 4.165119 5.039010 18 H 4.161552 3.052270 3.588641 4.829306 5.080883 19 H 2.922340 2.793550 3.857539 4.524077 4.056212 20 H 2.516667 2.790116 2.247600 1.314418 1.653395 21 C 2.099862 2.425950 2.878938 2.908586 2.480517 22 H 2.971637 3.470479 3.929105 3.814550 3.254399 23 H 1.258280 2.208914 2.855049 2.664211 1.779979 6 7 8 9 10 6 H 0.000000 7 H 2.761491 0.000000 8 O 4.564963 2.925823 0.000000 9 O 2.925907 4.565073 4.446404 0.000000 10 C 3.586184 3.062738 2.745016 3.624761 0.000000 11 C 3.484419 2.235504 3.075578 4.578389 1.481728 12 C 2.898168 2.227434 4.130562 4.753663 2.486988 13 C 2.133823 3.017902 4.871983 4.050060 2.896211 14 C 2.158009 3.614885 4.738109 2.984595 2.546100 15 H 4.655608 4.041694 3.293859 4.409797 1.125533 16 H 4.404668 2.485919 2.940532 5.471290 2.190957 17 H 3.525420 2.474872 4.773442 5.738972 3.494400 18 H 2.425823 3.630143 5.842948 4.732556 3.994809 19 H 2.463097 4.533933 5.638254 2.908519 3.526776 20 H 3.797653 2.970892 1.736794 3.467977 1.125542 21 C 2.969903 3.706836 3.814842 2.574979 1.521649 22 H 3.908453 4.714295 4.572234 3.117166 2.119264 23 H 2.871816 3.866112 3.647842 1.587350 2.119229 11 12 13 14 15 11 C 0.000000 12 C 1.342025 0.000000 13 C 2.424839 1.447720 0.000000 14 C 2.817402 2.424834 1.342019 0.000000 15 H 2.120652 3.209010 3.682826 3.294191 0.000000 16 H 1.101103 2.133363 3.437733 3.918451 2.505815 17 H 2.137345 1.099968 2.185295 3.392224 4.130022 18 H 3.392230 2.185295 1.099968 2.137340 4.755283 19 H 3.918450 3.437727 2.133356 1.101102 4.195294 20 H 2.120604 3.208605 3.682214 3.293713 1.801665 21 C 2.546097 2.896207 2.486985 1.481729 2.167499 22 H 3.236177 3.620294 3.150181 2.068399 2.227794 23 H 3.236590 3.620725 3.150410 2.068435 2.847733 16 17 18 19 20 16 H 0.000000 17 H 2.495164 0.000000 18 H 4.311410 2.462897 0.000000 19 H 5.019456 4.311402 2.495155 0.000000 20 H 2.506127 4.129659 4.754553 4.194801 0.000000 21 C 3.526774 3.994806 3.494397 2.190958 2.167497 22 H 4.142490 4.693423 4.075997 2.474723 2.848212 23 H 4.143000 4.693951 4.076172 2.474578 2.227717 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 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 -0.895107 1.297148 -0.371904 2 6 0 0.129079 0.592021 -1.206318 3 6 0 -0.156351 -0.726026 -1.189884 4 6 0 -1.376229 -0.924225 -0.344302 5 8 0 -1.792030 0.334715 0.133275 6 1 0 0.933022 1.134527 -1.704864 7 1 0 0.348588 -1.564202 -1.671217 8 8 0 -2.036947 -1.888866 -0.008612 9 8 0 -1.095890 2.456477 -0.062641 10 6 0 0.091297 -0.703933 1.256940 11 6 0 0.985818 -1.586160 0.471430 12 6 0 2.015912 -1.131762 -0.258952 13 6 0 2.312733 0.284015 -0.316978 14 6 0 1.563593 1.169056 0.358674 15 1 0 0.122203 -1.041676 2.330159 16 1 0 0.750202 -2.660499 0.523466 17 1 0 2.664126 -1.810226 -0.832916 18 1 0 3.168971 0.598346 -0.931780 19 1 0 1.779483 2.248179 0.322481 20 1 0 -0.963743 -0.871837 0.902617 21 6 0 0.403609 0.784090 1.196384 22 1 0 0.602031 1.129283 2.189546 23 1 0 -0.452061 1.294156 0.805792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2741747 1.1265994 0.7821761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 492.4791046422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.259460242166 A.U. after 15 cycles Convg = 0.6055D-08 -V/T = 1.0054 ********************************************************************** 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 -- -1.68461 -1.49451 -1.45174 -1.38500 -1.24189 Alpha occ. eigenvalues -- -1.22148 -1.19805 -0.99932 -0.91213 -0.86960 Alpha occ. eigenvalues -- -0.84143 -0.83445 -0.73854 -0.68787 -0.66416 Alpha occ. eigenvalues -- -0.64898 -0.64336 -0.60704 -0.59015 -0.58486 Alpha occ. eigenvalues -- -0.56887 -0.55760 -0.54280 -0.53744 -0.48952 Alpha occ. eigenvalues -- -0.47427 -0.46430 -0.46089 -0.44683 -0.43553 Alpha occ. eigenvalues -- -0.43255 -0.42530 -0.37500 -0.34602 Alpha virt. eigenvalues -- -0.03583 -0.01803 0.03897 0.03961 0.05009 Alpha virt. eigenvalues -- 0.05457 0.07611 0.08869 0.11095 0.11165 Alpha virt. eigenvalues -- 0.11835 0.12539 0.13088 0.13521 0.13887 Alpha virt. eigenvalues -- 0.14077 0.14235 0.15037 0.15192 0.16011 Alpha virt. eigenvalues -- 0.16171 0.16548 0.18099 0.18279 0.18396 Alpha virt. eigenvalues -- 0.19261 0.21377 0.21544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.604536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.192666 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.621644 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.304283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806068 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 0.809663 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.291921 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.310546 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.223898 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.127083 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151032 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152268 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.125699 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.882442 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855378 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860943 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860565 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.831194 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.224232 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.882119 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.821944 Mulliken atomic charges: 1 1 C 0.395464 2 C -0.206615 3 C -0.192666 4 C 0.378356 5 O -0.304283 6 H 0.193932 7 H 0.190337 8 O -0.291921 9 O -0.310546 10 C -0.223898 11 C -0.127083 12 C -0.151032 13 C -0.152268 14 C -0.125699 15 H 0.117558 16 H 0.144622 17 H 0.139057 18 H 0.139435 19 H 0.146741 20 H 0.168806 21 C -0.224232 22 H 0.117881 23 H 0.178056 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395464 2 C -0.012683 3 C -0.002328 4 C 0.378356 5 O -0.304283 8 O -0.291921 9 O -0.310546 10 C 0.062465 11 C 0.017539 12 C -0.011974 13 C -0.012833 14 C 0.021042 21 C 0.071704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4878 Y= -0.9858 Z= -1.3251 Tot= 4.7820 N-N= 4.924791046422D+02 E-N=-8.849633224171D+02 KE=-4.776373173684D+01 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 0.031777673 0.004084295 0.131686690 2 6 0.009503350 -0.014678462 0.068586536 3 6 0.009434422 0.016234153 0.057762086 4 6 0.031613432 0.011539816 0.102181256 5 8 -0.048239436 -0.011951334 0.107245969 6 1 0.002148225 -0.002908565 0.025105736 7 1 0.001641220 0.002212610 0.019589072 8 8 -0.013833566 0.056382043 0.048785251 9 8 -0.026677462 -0.081180871 0.073883613 10 6 0.015103512 -0.007130275 -0.105924734 11 6 -0.005667730 0.014114114 -0.030899711 12 6 0.024838453 -0.016467121 -0.030953770 13 6 0.025493172 0.017030273 -0.033554013 14 6 0.001107519 -0.015227097 -0.034617753 15 1 -0.000933060 0.000232772 -0.000533106 16 1 -0.000602825 0.001973586 -0.001019223 17 1 0.000755477 0.000328840 -0.000459772 18 1 0.000897505 -0.000350552 -0.000435890 19 1 -0.000793789 -0.001990185 -0.000373946 20 1 -0.031450509 0.008550035 -0.128069360 21 6 0.049878445 0.041660230 -0.120252057 22 1 -0.022458198 -0.013546550 -0.031619473 23 1 -0.053535829 -0.008911754 -0.116113402 ------------------------------------------------------------------- Cartesian Forces: Max 0.131686690 RMS 0.045756626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.218706225 RMS 0.037095387 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.01163 0.01273 0.01410 0.01502 Eigenvalues --- 0.01597 0.01798 0.01873 0.02099 0.02124 Eigenvalues --- 0.02445 0.02699 0.02872 0.03443 0.03750 Eigenvalues --- 0.03948 0.05078 0.06005 0.07230 0.07660 Eigenvalues --- 0.08426 0.10383 0.11859 0.13286 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17192 0.18411 0.18765 0.19144 0.19923 Eigenvalues --- 0.20894 0.20961 0.22000 0.26599 0.28674 Eigenvalues --- 0.29540 0.31009 0.32136 0.32864 0.33560 Eigenvalues --- 0.33561 0.33686 0.33686 0.33869 0.34755 Eigenvalues --- 0.34755 0.34833 0.37230 0.37389 0.39283 Eigenvalues --- 0.41477 0.51519 0.53803 0.55628 0.96927 Eigenvalues --- 0.969711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14829371D-01 EMin= 1.06278934D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04559288 RMS(Int)= 0.00084304 Iteration 2 RMS(Cart)= 0.00095704 RMS(Int)= 0.00031193 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00031193 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82980 0.01182 0.00000 0.00772 0.00792 2.83772 R2 2.66308 0.04164 0.00000 0.02356 0.02347 2.68655 R3 2.29895 0.08345 0.00000 0.02746 0.02746 2.32642 R4 2.37780 0.21871 0.00000 0.17736 0.17758 2.55539 R5 2.54867 0.05754 0.00000 0.02866 0.02886 2.57753 R6 2.06074 0.00263 0.00000 0.00168 0.00168 2.06242 R7 4.15740 0.11330 0.00000 0.00000 0.00000 4.15740 R8 2.82980 0.01617 0.00000 0.01097 0.01090 2.84069 R9 2.06074 0.00264 0.00000 0.00168 0.00168 2.06242 R10 4.14206 0.10383 0.00000 0.00000 0.00000 4.14206 R11 2.66304 0.05546 0.00000 0.03047 0.03042 2.69346 R12 2.29877 0.05837 0.00000 0.01920 0.01920 2.31797 R13 2.48389 0.18839 0.00000 0.15529 0.15512 2.63901 R14 2.80006 0.01137 0.00000 0.00704 0.00707 2.80713 R15 2.12695 0.00097 0.00000 0.00066 0.00066 2.12761 R16 2.12697 0.07854 0.00000 0.04835 0.04833 2.17529 R17 2.87550 0.00516 0.00000 0.00355 0.00349 2.87899 R18 2.53606 0.01794 0.00000 0.00824 0.00824 2.54430 R19 2.08078 0.00198 0.00000 0.00129 0.00129 2.08207 R20 2.73579 -0.02273 0.00000 -0.01431 -0.01436 2.72144 R21 2.07864 0.00082 0.00000 0.00053 0.00053 2.07917 R22 2.53605 0.02031 0.00000 0.00960 0.00955 2.54560 R23 2.07864 0.00096 0.00000 0.00062 0.00062 2.07926 R24 2.08078 0.00200 0.00000 0.00130 0.00130 2.08208 R25 2.80006 0.01493 0.00000 0.00968 0.00971 2.80977 R26 2.02201 0.04095 0.00000 0.02518 0.02518 2.04719 R27 2.02201 0.13657 0.00000 0.08514 0.08515 2.10715 A1 1.88964 0.00007 0.00000 0.00067 0.00068 1.89032 A2 2.35077 -0.01138 0.00000 -0.00771 -0.00731 2.34346 A3 1.85416 -0.06407 0.00000 -0.06620 -0.06613 1.78803 A4 2.04277 0.01131 0.00000 0.00704 0.00571 2.04849 A5 1.45751 0.02364 0.00000 0.03143 0.03192 1.48944 A6 1.39230 0.07003 0.00000 0.07232 0.07236 1.46465 A7 1.88456 0.00088 0.00000 0.00003 0.00005 1.88461 A8 2.12317 -0.00115 0.00000 -0.00065 -0.00080 2.12237 A9 2.27545 0.00027 0.00000 0.00061 0.00046 2.27591 A10 1.88455 0.00491 0.00000 0.00364 0.00340 1.88795 A11 2.27546 -0.00106 0.00000 -0.00058 -0.00062 2.27484 A12 2.12317 -0.00385 0.00000 -0.00306 -0.00311 2.12007 A13 1.88966 -0.00805 0.00000 -0.00481 -0.00451 1.88515 A14 2.35075 -0.00357 0.00000 -0.00340 -0.00323 2.34752 A15 1.84914 -0.05260 0.00000 -0.05252 -0.05286 1.79627 A16 2.04277 0.01162 0.00000 0.00821 0.00709 2.04986 A17 1.30311 0.05357 0.00000 0.05493 0.05538 1.35849 A18 1.51103 0.03487 0.00000 0.03730 0.03746 1.54849 A19 1.87637 0.00219 0.00000 0.00047 0.00032 1.87669 A20 1.88625 0.00431 0.00000 0.00585 0.00588 1.89213 A21 1.88618 -0.00360 0.00000 -0.00727 -0.00728 1.87890 A22 2.02333 -0.00726 0.00000 -0.00546 -0.00567 2.01766 A23 1.85578 0.00023 0.00000 0.00211 0.00200 1.85778 A24 1.90260 0.00706 0.00000 0.00756 0.00767 1.91028 A25 1.90259 -0.00023 0.00000 -0.00222 -0.00214 1.90045 A26 2.15352 0.02080 0.00000 0.01682 0.01681 2.17033 A27 2.01164 -0.01100 0.00000 -0.00895 -0.00900 2.00263 A28 2.11803 -0.00980 0.00000 -0.00788 -0.00793 2.11010 A29 2.10634 -0.01053 0.00000 -0.00888 -0.00896 2.09738 A30 2.12642 0.00532 0.00000 0.00449 0.00451 2.13093 A31 2.05043 0.00521 0.00000 0.00439 0.00441 2.05484 A32 2.10634 -0.00907 0.00000 -0.00734 -0.00746 2.09888 A33 2.05043 0.00443 0.00000 0.00358 0.00361 2.05405 A34 2.12641 0.00464 0.00000 0.00377 0.00380 2.13022 A35 2.11803 -0.01103 0.00000 -0.00920 -0.00922 2.10881 A36 2.15352 0.02366 0.00000 0.01983 0.01974 2.17326 A37 2.01164 -0.01263 0.00000 -0.01063 -0.01065 2.00099 A38 2.21272 0.01215 0.00000 -0.00137 -0.00123 2.21149 A39 2.02333 -0.01760 0.00000 -0.01496 -0.01491 2.00842 A40 1.89294 0.00854 0.00000 0.00725 0.00728 1.90022 A41 1.89289 0.00067 0.00000 0.00305 0.00300 1.89590 A42 1.87106 0.00940 0.00000 0.01059 0.01058 1.88164 A43 1.87111 0.00227 0.00000 -0.00405 -0.00420 1.86691 A44 1.91063 -0.00304 0.00000 -0.00165 -0.00158 1.90905 A45 2.24512 0.01041 0.00000 0.00374 0.00375 2.24887 D1 -0.00007 -0.00186 0.00000 -0.00635 -0.00647 -0.00654 D2 3.14157 -0.02257 0.00000 -0.03013 -0.03017 3.11139 D3 -3.14158 0.03673 0.00000 0.04258 0.04251 -3.09907 D4 0.00005 0.01603 0.00000 0.01881 0.01880 0.01886 D5 1.54287 0.00329 0.00000 0.00678 0.00676 1.54962 D6 -1.59869 -0.01741 0.00000 -0.01699 -0.01695 -1.61563 D7 0.00002 0.00605 0.00000 0.01036 0.01048 0.01051 D8 3.14155 -0.02476 0.00000 -0.02870 -0.02900 3.11255 D9 -1.83253 0.06620 0.00000 0.07033 0.07006 -1.76247 D10 -0.14062 -0.01034 0.00000 -0.00962 -0.00959 -0.15020 D11 1.73012 -0.00203 0.00000 0.00148 0.00014 1.73026 D12 -2.47534 -0.01276 0.00000 -0.01632 -0.01461 -2.48994 D13 0.00008 -0.00288 0.00000 -0.00013 -0.00008 0.00000 D14 -3.14155 -0.02524 0.00000 -0.02803 -0.02799 3.11365 D15 -3.14156 0.02026 0.00000 0.02644 0.02643 -3.11513 D16 -0.00001 -0.00211 0.00000 -0.00147 -0.00147 -0.00148 D17 -0.00007 0.00673 0.00000 0.00657 0.00658 0.00651 D18 -3.14159 -0.02857 0.00000 -0.03473 -0.03471 3.10688 D19 -1.37425 -0.03444 0.00000 -0.03681 -0.03669 -1.41094 D20 3.14156 0.02674 0.00000 0.03154 0.03152 -3.11011 D21 0.00004 -0.00856 0.00000 -0.00976 -0.00978 -0.00974 D22 1.76739 -0.01443 0.00000 -0.01184 -0.01176 1.75563 D23 0.00003 -0.00776 0.00000 -0.01043 -0.01050 -0.01048 D24 3.14156 0.02041 0.00000 0.02253 0.02268 -3.11894 D25 1.78187 -0.04762 0.00000 -0.05050 -0.05031 1.73156 D26 0.00751 0.00192 0.00000 0.00439 0.00358 0.01109 D27 -1.82600 -0.01235 0.00000 -0.01359 -0.01237 -1.83837 D28 2.37580 -0.00063 0.00000 0.00288 0.00159 2.37739 D29 -2.14139 0.01041 0.00000 0.01297 0.01296 -2.12843 D30 1.00026 -0.00326 0.00000 -0.00434 -0.00437 0.99589 D31 2.14024 0.00978 0.00000 0.01122 0.01136 2.15160 D32 -1.00130 -0.00389 0.00000 -0.00609 -0.00596 -1.00726 D33 -0.00054 0.01800 0.00000 0.02367 0.02369 0.02315 D34 3.14111 0.00433 0.00000 0.00636 0.00636 -3.13571 D35 -0.81382 0.00494 0.00000 0.00711 0.00688 -0.80694 D36 -2.83537 0.00158 0.00000 0.00279 0.00259 -2.83277 D37 1.39907 -0.00672 0.00000 -0.00609 -0.00640 1.39267 D38 0.00060 -0.00003 0.00000 -0.00110 -0.00116 -0.00056 D39 -2.10420 -0.00689 0.00000 -0.01030 -0.01030 -2.11450 D40 2.10543 -0.00846 0.00000 -0.01414 -0.01427 2.09116 D41 2.13281 0.00607 0.00000 0.00870 0.00863 2.14145 D42 0.02801 -0.00079 0.00000 -0.00049 -0.00051 0.02750 D43 -2.04555 -0.00236 0.00000 -0.00434 -0.00448 -2.05003 D44 -2.13151 0.01008 0.00000 0.01414 0.01405 -2.11745 D45 2.04688 0.00323 0.00000 0.00494 0.00491 2.05179 D46 -0.02668 0.00166 0.00000 0.00110 0.00094 -0.02574 D47 0.00014 -0.01862 0.00000 -0.02386 -0.02381 -0.02366 D48 -3.14150 -0.01118 0.00000 -0.01422 -0.01419 3.12749 D49 -3.14151 -0.00415 0.00000 -0.00552 -0.00547 3.13621 D50 0.00003 0.00330 0.00000 0.00412 0.00415 0.00418 D51 0.00019 -0.00040 0.00000 -0.00063 -0.00062 -0.00043 D52 -3.14145 0.00728 0.00000 0.00919 0.00918 -3.13227 D53 -3.14135 -0.00753 0.00000 -0.00986 -0.00982 3.13201 D54 0.00019 0.00015 0.00000 -0.00005 -0.00002 0.00017 D55 3.14146 0.00469 0.00000 0.00567 0.00569 -3.13603 D56 -0.00008 0.01921 0.00000 0.02416 0.02416 0.02409 D57 -0.00008 -0.00332 0.00000 -0.00457 -0.00455 -0.00463 D58 3.14156 0.01120 0.00000 0.01392 0.01392 -3.12770 D59 -0.00033 -0.01818 0.00000 -0.02224 -0.02218 -0.02250 D60 2.11622 -0.01160 0.00000 -0.01470 -0.01469 2.10153 D61 -2.11685 -0.00919 0.00000 -0.01328 -0.01329 -2.13014 D62 3.14131 -0.00447 0.00000 -0.00478 -0.00473 3.13659 D63 -1.02533 0.00211 0.00000 0.00276 0.00276 -1.02256 D64 1.02479 0.00452 0.00000 0.00417 0.00416 1.02895 D65 -1.25468 0.00376 0.00000 -0.00031 -0.00025 -1.25493 D66 0.94209 -0.01594 0.00000 -0.01931 -0.01924 0.92285 D67 2.96614 -0.00518 0.00000 -0.00987 -0.00987 2.95628 Item Value Threshold Converged? Maximum Force 0.210832 0.000450 NO RMS Force 0.034817 0.000300 NO Maximum Displacement 0.277387 0.001800 NO RMS Displacement 0.045823 0.001200 NO Predicted change in Energy=-1.227059D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538135 -2.649050 1.069878 2 6 0 0.894633 -2.209806 0.973893 3 6 0 0.919125 -0.846181 0.992576 4 6 0 -0.496841 -0.353319 1.101326 5 8 0 -1.356026 -1.489316 1.154655 6 1 0 1.712089 -2.931368 0.926614 7 1 0 1.762779 -0.154328 0.965857 8 8 0 -1.017718 0.754008 1.185649 9 8 0 -1.099301 -3.743080 1.131228 10 6 0 -0.366475 -0.808476 -1.128686 11 6 0 0.972972 -0.167335 -1.090838 12 6 0 2.138171 -0.841880 -1.083685 13 6 0 2.140803 -2.281999 -1.084287 14 6 0 0.978495 -2.962879 -1.091499 15 1 0 -0.914778 -0.433206 -2.037610 16 1 0 0.956910 0.934318 -1.085382 17 1 0 3.110970 -0.328093 -1.068339 18 1 0 3.115915 -2.791488 -1.069191 19 1 0 0.969530 -4.064622 -1.086758 20 1 0 -0.957958 -0.435533 -0.214287 21 6 0 -0.367365 -2.331972 -1.128747 22 1 0 -0.872871 -2.682097 -2.020640 23 1 0 -0.918605 -2.687841 -0.227167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501656 0.000000 3 C 2.319464 1.363972 0.000000 4 C 2.296318 2.323571 1.503230 0.000000 5 O 1.421659 2.370073 2.369853 1.425318 0.000000 6 H 2.272386 1.091386 2.231849 3.399447 3.397771 7 H 3.395388 2.231307 1.091387 2.272406 3.397761 8 O 3.438634 3.533569 2.519770 1.226619 2.268901 9 O 1.231086 2.520209 3.533452 3.443012 2.268459 10 C 2.872431 2.823996 2.480713 2.279718 2.580000 11 C 3.620918 2.905329 2.191882 2.645850 3.494869 12 C 3.881535 2.766087 2.407686 3.457782 4.199852 13 C 3.457146 2.407126 2.804893 3.931141 4.227176 14 C 2.658987 2.200000 2.971078 3.714149 3.559015 15 H 3.835141 3.936931 3.565918 3.167644 3.391257 16 H 4.440814 3.758990 2.736698 2.924567 4.030067 17 H 4.824395 3.552985 3.052863 4.210033 5.122909 18 H 4.236507 3.073539 3.586222 4.869068 5.161337 19 H 2.987973 2.773488 3.832040 4.551014 4.130901 20 H 2.593258 2.826996 2.269050 1.396504 1.772827 21 C 2.227926 2.455333 2.891823 2.984134 2.627060 22 H 3.108769 3.509181 3.957436 3.912962 3.426173 23 H 1.352253 2.226857 2.873453 2.718965 1.880753 6 7 8 9 10 6 H 0.000000 7 H 2.777780 0.000000 8 O 4.593576 2.933350 0.000000 9 O 2.933370 4.593254 4.498156 0.000000 10 C 3.612666 3.057571 2.867337 3.775730 0.000000 11 C 3.500898 2.203171 3.161347 4.692318 1.485467 12 C 2.930667 2.194145 4.201948 4.878937 2.505273 13 C 2.156200 2.978754 4.934186 4.188261 2.908552 14 C 2.147541 3.568722 4.794322 3.141093 2.540035 15 H 4.682720 4.033348 3.436492 4.585940 1.125881 16 H 4.422890 2.458080 3.014838 5.569507 2.188733 17 H 3.565634 2.446583 4.826745 5.850352 3.510987 18 H 2.444081 3.595416 5.894215 4.849270 4.007857 19 H 2.426793 4.486967 5.686139 3.050068 3.519822 20 H 3.828838 2.978964 1.838043 3.573549 1.151115 21 C 2.984613 3.696892 3.911862 2.763050 1.523496 22 H 3.928162 4.717566 4.701924 3.333350 2.135995 23 H 2.882892 3.877088 3.721854 1.729571 2.156292 11 12 13 14 15 11 C 0.000000 12 C 1.346384 0.000000 13 C 2.415714 1.440122 0.000000 14 C 2.795550 2.417343 1.347074 0.000000 15 H 2.128536 3.224513 3.696408 3.298311 0.000000 16 H 1.101784 2.133134 3.427287 3.897262 2.506007 17 H 2.144151 1.100250 2.181566 3.389703 4.142123 18 H 3.388046 2.181093 1.100297 2.144397 4.769258 19 H 3.897290 3.428090 2.132986 1.101789 4.200228 20 H 2.137467 3.241449 3.710613 3.302549 1.823836 21 C 2.546290 2.915496 2.509059 1.486866 2.175088 22 H 3.255103 3.651118 3.181047 2.090382 2.249346 23 H 3.267559 3.672203 3.203020 2.102785 2.891556 16 17 18 19 20 16 H 0.000000 17 H 2.496788 0.000000 18 H 4.306182 2.463401 0.000000 19 H 4.998956 4.306710 2.495625 0.000000 20 H 2.510382 4.158981 4.783077 4.200797 0.000000 21 C 3.524803 4.014722 3.513964 2.188864 2.186668 22 H 4.159479 4.724320 4.102150 2.485548 2.883956 23 H 4.168228 4.744834 4.122754 2.489875 2.252688 21 22 23 21 C 0.000000 22 H 1.083326 0.000000 23 H 1.115058 1.794065 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 -1.083831 1.222224 -0.343189 2 6 0 0.028138 0.643010 -1.169632 3 6 0 -0.102968 -0.714609 -1.159583 4 6 0 -1.304505 -1.063403 -0.326305 5 8 0 -1.880359 0.151498 0.146918 6 1 0 0.756137 1.279620 -1.675466 7 1 0 0.488996 -1.485219 -1.656439 8 8 0 -1.868389 -2.110719 -0.026707 9 8 0 -1.441214 2.366945 -0.064866 10 6 0 0.261025 -0.717085 1.294279 11 6 0 1.196021 -1.482436 0.430201 12 6 0 2.150441 -0.923881 -0.337815 13 6 0 2.298507 0.507948 -0.381321 14 6 0 1.483441 1.296996 0.345094 15 1 0 0.382617 -1.075510 2.354635 16 1 0 1.068833 -2.576181 0.468590 17 1 0 2.832360 -1.528120 -0.954607 18 1 0 3.085862 0.921060 -1.029444 19 1 0 1.585013 2.393675 0.314803 20 1 0 -0.811052 -0.992399 0.978182 21 6 0 0.414489 0.798019 1.250154 22 1 0 0.631329 1.157538 2.248815 23 1 0 -0.544941 1.243038 0.896873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520443 1.0742745 0.7530872 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.2581927600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.151774455210 A.U. after 14 cycles Convg = 0.5545D-08 -V/T = 1.0032 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 0.009135955 -0.007355315 0.091418907 2 6 0.000606231 0.002144189 0.060133613 3 6 -0.000174877 0.000165930 0.053776087 4 6 0.014146066 0.007812783 0.074997443 5 8 -0.015138932 -0.006743248 0.067203986 6 1 0.001280475 -0.001762845 0.024315256 7 1 0.001160161 0.001400623 0.021312087 8 8 -0.001050368 0.016707005 0.032891105 9 8 -0.004314231 -0.022916973 0.048338391 10 6 0.004452305 -0.004858558 -0.063975190 11 6 -0.007813849 0.013445980 -0.028957240 12 6 0.019281096 -0.011699934 -0.030081099 13 6 0.018500846 0.011188804 -0.030721194 14 6 -0.002927363 -0.013756580 -0.030269665 15 1 -0.000177618 -0.000411880 0.000897699 16 1 -0.000485706 0.001805672 -0.000742948 17 1 0.000121023 0.000750246 -0.000461655 18 1 0.000109447 -0.000785772 -0.000431039 19 1 -0.000490090 -0.001829493 -0.000382518 20 1 -0.018801759 0.001776006 -0.103371988 21 6 0.030069202 0.026815783 -0.067181162 22 1 -0.015954952 -0.010121802 -0.021462695 23 1 -0.031533063 -0.001770621 -0.097246182 ------------------------------------------------------------------- Cartesian Forces: Max 0.103371988 RMS 0.031530401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.149006826 RMS 0.024583218 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.23D-01 R= 8.78D-01 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0086D+00 Trust test= 8.78D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08067996 RMS(Int)= 0.01574882 Iteration 2 RMS(Cart)= 0.02116067 RMS(Int)= 0.00183895 Iteration 3 RMS(Cart)= 0.00025151 RMS(Int)= 0.00183407 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00183407 Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001772 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001806 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83772 0.00455 0.01583 0.00000 0.01686 2.85458 R2 2.68655 0.01159 0.04694 0.00000 0.04642 2.73297 R3 2.32642 0.02474 0.05493 0.00000 0.05493 2.38134 R4 2.55539 0.14901 0.35517 0.00000 0.35593 2.91132 R5 2.57753 0.03052 0.05772 0.00000 0.05901 2.63654 R6 2.06242 0.00107 0.00336 0.00000 0.00336 2.06578 R7 4.15740 0.09942 0.00000 0.00000 0.00000 4.15740 R8 2.84069 0.00460 0.02179 0.00000 0.02157 2.86227 R9 2.06242 0.00126 0.00337 0.00000 0.00337 2.06579 R10 4.14206 0.09431 0.00000 0.00000 0.00000 4.14206 R11 2.69346 0.02015 0.06084 0.00000 0.06048 2.75394 R12 2.31797 0.01779 0.03841 0.00000 0.03841 2.35638 R13 2.63901 0.13164 0.31024 0.00000 0.30928 2.94829 R14 2.80713 0.00446 0.01413 0.00000 0.01430 2.82142 R15 2.12761 -0.00078 0.00132 0.00000 0.00132 2.12892 R16 2.17529 0.03621 0.09665 0.00000 0.09641 2.27171 R17 2.87899 -0.00332 0.00698 0.00000 0.00659 2.88558 R18 2.54430 0.01378 0.01648 0.00000 0.01641 2.56071 R19 2.08207 0.00181 0.00257 0.00000 0.00257 2.08464 R20 2.72144 -0.01596 -0.02872 0.00000 -0.02904 2.69240 R21 2.07917 0.00045 0.00107 0.00000 0.00107 2.08024 R22 2.54560 0.01342 0.01910 0.00000 0.01886 2.56446 R23 2.07926 0.00045 0.00124 0.00000 0.00124 2.08050 R24 2.08208 0.00183 0.00260 0.00000 0.00260 2.08468 R25 2.80977 0.00600 0.01942 0.00000 0.01950 2.82926 R26 2.04719 0.02839 0.05037 0.00000 0.05037 2.09756 R27 2.10715 0.06794 0.17030 0.00000 0.16999 2.27715 A1 1.89032 0.00305 0.00136 0.00000 0.00147 1.89178 A2 2.34346 -0.00612 -0.01462 0.00000 -0.01236 2.33110 A3 1.78803 -0.03524 -0.13226 0.00000 -0.13161 1.65643 A4 2.04849 0.00203 0.01142 0.00000 0.00343 2.05191 A5 1.48944 0.01395 0.06385 0.00000 0.06589 1.55533 A6 1.46465 0.04212 0.14471 0.00000 0.14427 1.60892 A7 1.88461 -0.00238 0.00010 0.00000 0.00008 1.88469 A8 2.12237 -0.00042 -0.00161 0.00000 -0.00249 2.11988 A9 2.27591 0.00237 0.00091 0.00000 0.00003 2.27594 A10 1.88795 -0.00042 0.00680 0.00000 0.00549 1.89344 A11 2.27484 0.00144 -0.00124 0.00000 -0.00157 2.27327 A12 2.12007 -0.00146 -0.00622 0.00000 -0.00655 2.11351 A13 1.88515 -0.00046 -0.00902 0.00000 -0.00747 1.87768 A14 2.34752 -0.00286 -0.00646 0.00000 -0.00530 2.34222 A15 1.79627 -0.02983 -0.10573 0.00000 -0.10729 1.68898 A16 2.04986 0.00251 0.01419 0.00000 0.00751 2.05738 A17 1.35849 0.03178 0.11077 0.00000 0.11282 1.47131 A18 1.54849 0.02260 0.07492 0.00000 0.07527 1.62376 A19 1.87669 0.00013 0.00064 0.00000 -0.00010 1.87659 A20 1.89213 0.00249 0.01177 0.00000 0.01200 1.90413 A21 1.87890 0.00022 -0.01456 0.00000 -0.01486 1.86404 A22 2.01766 -0.00552 -0.01134 0.00000 -0.01241 2.00525 A23 1.85778 -0.00075 0.00400 0.00000 0.00344 1.86123 A24 1.91028 0.00657 0.01534 0.00000 0.01591 1.92619 A25 1.90045 -0.00281 -0.00428 0.00000 -0.00379 1.89666 A26 2.17033 0.01463 0.03361 0.00000 0.03348 2.20381 A27 2.00263 -0.00792 -0.01801 0.00000 -0.01831 1.98432 A28 2.11010 -0.00691 -0.01586 0.00000 -0.01619 2.09390 A29 2.09738 -0.00843 -0.01791 0.00000 -0.01840 2.07898 A30 2.13093 0.00359 0.00902 0.00000 0.00914 2.14007 A31 2.05484 0.00478 0.00881 0.00000 0.00895 2.06379 A32 2.09888 -0.00776 -0.01492 0.00000 -0.01559 2.08328 A33 2.05405 0.00448 0.00723 0.00000 0.00743 2.06148 A34 2.13022 0.00322 0.00761 0.00000 0.00782 2.13803 A35 2.10881 -0.00771 -0.01844 0.00000 -0.01860 2.09021 A36 2.17326 0.01625 0.03947 0.00000 0.03903 2.21229 A37 2.00099 -0.00874 -0.02130 0.00000 -0.02146 1.97953 A38 2.21149 0.01322 -0.00246 0.00000 -0.00220 2.20929 A39 2.00842 -0.00984 -0.02981 0.00000 -0.02962 1.97881 A40 1.90022 0.00730 0.01456 0.00000 0.01462 1.91484 A41 1.89590 -0.00153 0.00601 0.00000 0.00602 1.90192 A42 1.88164 0.00527 0.02116 0.00000 0.02136 1.90299 A43 1.86691 0.00158 -0.00840 0.00000 -0.00959 1.85732 A44 1.90905 -0.00281 -0.00316 0.00000 -0.00282 1.90624 A45 2.24887 0.01143 0.00749 0.00000 0.00691 2.25578 D1 -0.00654 -0.00178 -0.01294 0.00000 -0.01325 -0.01979 D2 3.11139 -0.01883 -0.06035 0.00000 -0.06045 3.05094 D3 -3.09907 0.02569 0.08502 0.00000 0.08471 -3.01437 D4 0.01886 0.00864 0.03760 0.00000 0.03751 0.05636 D5 1.54962 0.00233 0.01352 0.00000 0.01356 1.56318 D6 -1.61563 -0.01472 -0.03390 0.00000 -0.03364 -1.64927 D7 0.01051 0.00481 0.02096 0.00000 0.02129 0.03180 D8 3.11255 -0.01760 -0.05801 0.00000 -0.05919 3.05336 D9 -1.76247 0.03750 0.14012 0.00000 0.13837 -1.62410 D10 -0.15020 -0.00674 -0.01917 0.00000 -0.01897 -0.16917 D11 1.73026 -0.00022 0.00028 0.00000 -0.00778 1.72248 D12 -2.48994 -0.00675 -0.02921 0.00000 -0.01908 -2.50902 D13 0.00000 -0.00187 -0.00017 0.00000 -0.00007 -0.00008 D14 3.11365 -0.02038 -0.05597 0.00000 -0.05588 3.05777 D15 -3.11513 0.01726 0.05286 0.00000 0.05285 -3.06227 D16 -0.00148 -0.00125 -0.00295 0.00000 -0.00295 -0.00443 D17 0.00651 0.00487 0.01316 0.00000 0.01316 0.01967 D18 3.10688 -0.02088 -0.06942 0.00000 -0.06925 3.03763 D19 -1.41094 -0.02020 -0.07338 0.00000 -0.07284 -1.48377 D20 -3.11011 0.02136 0.06303 0.00000 0.06282 -3.04729 D21 -0.00974 -0.00439 -0.01955 0.00000 -0.01959 -0.02933 D22 1.75563 -0.00371 -0.02351 0.00000 -0.02318 1.73245 D23 -0.01048 -0.00589 -0.02101 0.00000 -0.02113 -0.03161 D24 -3.11894 0.01493 0.04536 0.00000 0.04593 -3.07302 D25 1.73156 -0.02826 -0.10062 0.00000 -0.09957 1.63199 D26 0.01109 0.00311 0.00717 0.00000 0.00234 0.01343 D27 -1.83837 -0.00676 -0.02474 0.00000 -0.01726 -1.85563 D28 2.37739 0.00098 0.00318 0.00000 -0.00461 2.37278 D29 -2.12843 0.00998 0.02591 0.00000 0.02578 -2.10265 D30 0.99589 -0.00281 -0.00874 0.00000 -0.00891 0.98698 D31 2.15160 0.00948 0.02273 0.00000 0.02347 2.17507 D32 -1.00726 -0.00331 -0.01193 0.00000 -0.01122 -1.01849 D33 0.02315 0.01669 0.04738 0.00000 0.04737 0.07052 D34 -3.13571 0.00389 0.01273 0.00000 0.01268 -3.12303 D35 -0.80694 0.00291 0.01375 0.00000 0.01250 -0.79444 D36 -2.83277 0.00029 0.00518 0.00000 0.00416 -2.82861 D37 1.39267 -0.00558 -0.01281 0.00000 -0.01449 1.37818 D38 -0.00056 0.00024 -0.00232 0.00000 -0.00251 -0.00307 D39 -2.11450 -0.00538 -0.02061 0.00000 -0.02066 -2.13516 D40 2.09116 -0.00531 -0.02855 0.00000 -0.02939 2.06176 D41 2.14145 0.00477 0.01727 0.00000 0.01701 2.15846 D42 0.02750 -0.00085 -0.00102 0.00000 -0.00113 0.02637 D43 -2.05003 -0.00078 -0.00896 0.00000 -0.00987 -2.05990 D44 -2.11745 0.00594 0.02811 0.00000 0.02787 -2.08959 D45 2.05179 0.00032 0.00982 0.00000 0.00972 2.06151 D46 -0.02574 0.00038 0.00188 0.00000 0.00098 -0.02476 D47 -0.02366 -0.01757 -0.04761 0.00000 -0.04730 -0.07096 D48 3.12749 -0.01038 -0.02838 0.00000 -0.02819 3.09931 D49 3.13621 -0.00403 -0.01093 0.00000 -0.01065 3.12557 D50 0.00418 0.00315 0.00830 0.00000 0.00846 0.01265 D51 -0.00043 0.00009 -0.00124 0.00000 -0.00115 -0.00158 D52 -3.13227 0.00692 0.01837 0.00000 0.01835 -3.11391 D53 3.13201 -0.00678 -0.01965 0.00000 -0.01941 3.11260 D54 0.00017 0.00005 -0.00004 0.00000 0.00009 0.00027 D55 -3.13603 0.00399 0.01139 0.00000 0.01139 -3.12464 D56 0.02409 0.01769 0.04832 0.00000 0.04826 0.07235 D57 -0.00463 -0.00315 -0.00910 0.00000 -0.00902 -0.01365 D58 -3.12770 0.01055 0.02784 0.00000 0.02786 -3.09985 D59 -0.02250 -0.01707 -0.04435 0.00000 -0.04402 -0.06652 D60 2.10153 -0.01028 -0.02937 0.00000 -0.02939 2.07215 D61 -2.13014 -0.01003 -0.02658 0.00000 -0.02685 -2.15699 D62 3.13659 -0.00411 -0.00945 0.00000 -0.00911 3.12747 D63 -1.02256 0.00268 0.00552 0.00000 0.00552 -1.01705 D64 1.02895 0.00292 0.00832 0.00000 0.00806 1.03701 D65 -1.25493 0.00311 -0.00049 0.00000 -0.00036 -1.25529 D66 0.92285 -0.00881 -0.03848 0.00000 -0.03846 0.88439 D67 2.95628 -0.00318 -0.01973 0.00000 -0.01998 2.93630 Item Value Threshold Converged? Maximum Force 0.142716 0.000450 NO RMS Force 0.021617 0.000300 NO Maximum Displacement 0.563119 0.001800 NO RMS Displacement 0.092850 0.001200 NO Predicted change in Energy=-7.024856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589327 -2.682092 1.211595 2 6 0 0.840260 -2.260465 0.965908 3 6 0 0.881665 -0.865958 0.951280 4 6 0 -0.519575 -0.341392 1.186888 5 8 0 -1.395323 -1.491767 1.369899 6 1 0 1.648017 -2.994021 0.899345 7 1 0 1.733612 -0.185416 0.873397 8 8 0 -1.005415 0.794266 1.357497 9 8 0 -1.141735 -3.793608 1.429218 10 6 0 -0.352548 -0.798773 -1.237519 11 6 0 0.997965 -0.172250 -1.124675 12 6 0 2.185152 -0.825140 -1.101678 13 6 0 2.192962 -2.249874 -1.102896 14 6 0 1.014116 -2.921755 -1.125137 15 1 0 -0.864767 -0.406710 -2.161150 16 1 0 0.975100 0.930544 -1.108751 17 1 0 3.150927 -0.298903 -1.055364 18 1 0 3.165747 -2.763388 -1.057152 19 1 0 1.012163 -4.024813 -1.109990 20 1 0 -0.994552 -0.412272 -0.297532 21 6 0 -0.354811 -2.325752 -1.236369 22 1 0 -0.838445 -2.700129 -2.162649 23 1 0 -0.974865 -2.715872 -0.279605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510579 0.000000 3 C 2.351578 1.395199 0.000000 4 C 2.341869 2.362377 1.514646 0.000000 5 O 1.446224 2.398320 2.398239 1.457323 0.000000 6 H 2.280462 1.093163 2.262442 3.437670 3.426384 7 H 3.426925 2.261076 1.093169 2.280232 3.426850 8 O 3.504209 3.590438 2.546061 1.246944 2.319079 9 O 1.260152 2.548232 3.590781 3.516192 2.316528 10 C 3.098566 2.900763 2.513689 2.472821 2.892447 11 C 3.778486 2.959063 2.191882 2.770354 3.700250 12 C 4.061678 2.853735 2.432155 3.575904 4.401464 13 C 3.644833 2.471814 2.802564 4.030294 4.423260 14 C 2.844079 2.200000 2.924953 3.788923 3.751729 15 H 4.077822 4.015223 3.598354 3.366419 3.731908 16 H 4.569745 3.808534 2.734936 3.020237 4.198833 17 H 4.980782 3.643137 3.081837 4.301405 5.288971 18 H 4.387984 3.123074 3.584839 4.948068 5.320804 19 H 3.123688 2.729804 3.774153 4.603201 4.285110 20 H 2.755676 2.894587 2.299032 1.560169 2.026388 21 C 2.484854 2.506488 2.906145 3.136400 2.927598 22 H 3.383476 3.577601 4.002439 4.109102 3.774804 23 H 1.540603 2.247972 2.895507 2.827728 2.096684 6 7 8 9 10 6 H 0.000000 7 H 2.810029 0.000000 8 O 4.647766 2.948967 0.000000 9 O 2.950054 4.647108 4.590460 0.000000 10 C 3.658902 3.030551 3.114181 4.086972 0.000000 11 C 3.532933 2.129236 3.332997 4.920866 1.493033 12 C 2.999442 2.124631 4.341629 5.126930 2.541470 13 C 2.204470 2.894603 5.054696 4.462614 2.933162 14 C 2.122635 3.464009 4.904161 3.454353 2.527341 15 H 4.730210 4.001128 3.720619 4.943534 1.126577 16 H 4.459537 2.397836 3.165974 5.765404 2.183980 17 H 3.652846 2.396201 4.928702 6.067376 3.543640 18 H 2.486881 3.524765 5.990495 5.079153 4.033689 19 H 2.346118 4.381242 5.777772 3.337711 3.505144 20 H 3.883441 2.977486 2.048164 3.799574 1.202135 21 C 3.003195 3.659736 4.109251 3.143120 1.526981 22 H 3.955335 4.707105 4.962873 3.766854 2.169589 23 H 2.889083 3.881813 3.873256 2.027174 2.231624 11 12 13 14 15 11 C 0.000000 12 C 1.355067 0.000000 13 C 2.396876 1.424756 0.000000 14 C 2.749552 2.401597 1.357054 0.000000 15 H 2.144533 3.255698 3.723824 3.305900 0.000000 16 H 1.103146 2.132300 3.405625 3.852531 2.506173 17 H 2.157798 1.100814 2.173993 3.383811 4.166555 18 H 3.379028 2.172637 1.100954 2.158522 4.797686 19 H 3.852617 3.407914 2.131840 1.103164 4.209332 20 H 2.170691 3.305696 3.766383 3.319214 1.868140 21 C 2.545594 2.953200 2.552395 1.497182 2.190433 22 H 3.292409 3.712597 3.242720 2.134838 2.293570 23 H 3.328095 3.773112 3.306069 2.171027 2.980698 16 17 18 19 20 16 H 0.000000 17 H 2.499722 0.000000 18 H 4.294965 2.464530 0.000000 19 H 4.955495 4.296475 2.496379 0.000000 20 H 2.518087 4.215704 4.838683 4.211585 0.000000 21 C 3.519718 4.053527 3.552179 2.184353 2.225329 22 H 4.193022 4.786131 4.154477 2.507515 2.955896 23 H 4.217368 4.844141 4.213254 2.520148 2.303754 21 22 23 21 C 0.000000 22 H 1.109979 0.000000 23 H 1.205014 1.888045 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 -1.336691 1.128360 -0.279838 2 6 0 -0.124458 0.714500 -1.080501 3 6 0 -0.066126 -0.679473 -1.084404 4 6 0 -1.238489 -1.211440 -0.286452 5 8 0 -2.015095 -0.066472 0.171502 6 1 0 0.498106 1.451138 -1.595073 7 1 0 0.614774 -1.356442 -1.607000 8 8 0 -1.693659 -2.350980 -0.064783 9 8 0 -1.901867 2.234753 -0.069001 10 6 0 0.543916 -0.714292 1.353889 11 6 0 1.454882 -1.339052 0.349416 12 6 0 2.292353 -0.683537 -0.490315 13 6 0 2.280249 0.741044 -0.509061 14 6 0 1.431007 1.410130 0.311126 15 1 0 0.812332 -1.092626 2.380530 16 1 0 1.441739 -2.442015 0.364618 17 1 0 2.968465 -1.207944 -1.182892 18 1 0 2.948259 1.256274 -1.216450 19 1 0 1.404764 2.512787 0.290436 20 1 0 -0.563462 -1.117684 1.117000 21 6 0 0.521535 0.812456 1.339329 22 1 0 0.802512 1.200575 2.340563 23 1 0 -0.591590 1.185364 1.067393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210464 0.9728686 0.6979141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.7153903386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.582066485708E-01 A.U. after 15 cycles Convg = 0.5074D-08 -V/T = 1.0012 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 -0.020615978 -0.025391771 0.054395598 2 6 -0.014235351 0.033103860 0.046609268 3 6 -0.018012750 -0.028699650 0.051009277 4 6 -0.009082722 0.007471178 0.048129265 5 8 0.028954377 -0.000645489 0.011288132 6 1 -0.000326518 0.000301663 0.022807955 7 1 0.000094883 -0.000002012 0.025446462 8 8 0.017607328 -0.046832239 0.003909848 9 8 0.028074294 0.062563995 -0.001144287 10 6 -0.008365703 -0.000368853 -0.008599407 11 6 -0.011102023 0.013728485 -0.027873366 12 6 0.009385134 -0.001567552 -0.029065876 13 6 0.006076128 -0.001115421 -0.025475975 14 6 -0.008547779 -0.013638445 -0.025609100 15 1 0.001138521 -0.001645377 0.003670862 16 1 -0.000295119 0.001541191 -0.000245623 17 1 -0.001107651 0.001572391 -0.000531552 18 1 -0.001435430 -0.001653218 -0.000499201 19 1 -0.000007513 -0.001650087 -0.000625134 20 1 0.001287631 -0.009182453 -0.070296976 21 6 0.004981800 0.007269252 -0.001463403 22 1 -0.005026099 -0.003558389 -0.002505215 23 1 0.000560539 0.008398942 -0.073331551 ------------------------------------------------------------------- Cartesian Forces: Max 0.073331551 RMS 0.023301159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080454410 RMS 0.015779040 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01144 0.01220 0.01264 0.01417 0.01527 Eigenvalues --- 0.01596 0.01805 0.01875 0.02109 0.02123 Eigenvalues --- 0.02449 0.02731 0.03229 0.03548 0.03754 Eigenvalues --- 0.04136 0.05099 0.06044 0.07134 0.07635 Eigenvalues --- 0.08531 0.10189 0.12303 0.15065 0.15888 Eigenvalues --- 0.15922 0.15979 0.15982 0.15989 0.15993 Eigenvalues --- 0.17427 0.18210 0.18385 0.19077 0.20450 Eigenvalues --- 0.20748 0.21965 0.22110 0.27294 0.29259 Eigenvalues --- 0.29953 0.31014 0.32162 0.32852 0.33558 Eigenvalues --- 0.33561 0.33686 0.33686 0.33981 0.34753 Eigenvalues --- 0.34755 0.36295 0.37152 0.37400 0.41798 Eigenvalues --- 0.44139 0.53136 0.53702 0.55652 0.96952 Eigenvalues --- 1.026281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.50156758D-02 EMin= 1.14379165D-02 Quartic linear search produced a step of 0.39771. Iteration 1 RMS(Cart)= 0.07501156 RMS(Int)= 0.00952824 Iteration 2 RMS(Cart)= 0.01242444 RMS(Int)= 0.00174330 Iteration 3 RMS(Cart)= 0.00007516 RMS(Int)= 0.00174275 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00174275 Iteration 1 RMS(Cart)= 0.00005288 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85458 -0.00961 0.00671 -0.02726 -0.02017 2.83441 R2 2.73297 -0.03325 0.01846 -0.09213 -0.07450 2.65847 R3 2.38134 -0.06769 0.02185 -0.08969 -0.06784 2.31350 R4 2.91132 0.05575 0.14156 0.12762 0.26909 3.18040 R5 2.63654 -0.01643 0.02347 -0.04220 -0.01760 2.61894 R6 2.06578 -0.00183 0.00134 -0.00598 -0.00464 2.06113 R7 4.15740 0.08011 0.00000 0.00000 0.00000 4.15740 R8 2.86227 -0.01631 0.00858 -0.05257 -0.04364 2.81862 R9 2.06579 -0.00174 0.00134 -0.00584 -0.00450 2.06129 R10 4.14206 0.08045 0.00000 0.00000 0.00000 4.14206 R11 2.75394 -0.03367 0.02405 -0.09587 -0.07332 2.68062 R12 2.35638 -0.04898 0.01528 -0.06486 -0.04959 2.30680 R13 2.94829 0.05649 0.12300 0.16131 0.28388 3.23217 R14 2.82142 -0.00834 0.00569 -0.02737 -0.02173 2.79970 R15 2.12892 -0.00410 0.00052 -0.01278 -0.01226 2.11666 R16 2.27171 -0.01945 0.03834 -0.08614 -0.04843 2.22328 R17 2.88558 -0.01425 0.00262 -0.03995 -0.03701 2.84857 R18 2.56071 0.00624 0.00653 0.00756 0.01396 2.57467 R19 2.08464 0.00154 0.00102 0.00370 0.00472 2.08936 R20 2.69240 -0.00179 -0.01155 0.00306 -0.00847 2.68393 R21 2.08024 -0.00024 0.00042 -0.00098 -0.00055 2.07968 R22 2.56446 0.00100 0.00750 -0.00420 0.00345 2.56791 R23 2.08050 -0.00052 0.00049 -0.00182 -0.00132 2.07918 R24 2.08468 0.00164 0.00103 0.00399 0.00502 2.08970 R25 2.82926 -0.00975 0.00775 -0.03440 -0.02665 2.80262 R26 2.09756 0.00548 0.02003 0.00072 0.02075 2.11831 R27 2.27715 -0.02331 0.06761 -0.10615 -0.03811 2.23904 A1 1.89178 0.00646 0.00058 0.02800 0.02906 1.92084 A2 2.33110 0.00012 -0.00491 0.00292 -0.00370 2.32740 A3 1.65643 0.00373 -0.05234 0.03140 -0.02192 1.63450 A4 2.05191 -0.00790 0.00136 -0.03999 -0.04393 2.00798 A5 1.55533 0.00112 0.02620 0.01009 0.03675 1.59208 A6 1.60892 0.00387 0.05738 0.01937 0.07774 1.68666 A7 1.88469 -0.00669 0.00003 -0.02130 -0.02235 1.86234 A8 2.11988 -0.00003 -0.00099 -0.00801 -0.01460 2.10527 A9 2.27594 0.00574 0.00001 0.01900 0.01224 2.28818 A10 1.89344 -0.00584 0.00218 -0.02414 -0.02242 1.87102 A11 2.27327 0.00514 -0.00062 0.01962 0.01332 2.28659 A12 2.11351 -0.00022 -0.00261 -0.00513 -0.01295 2.10056 A13 1.87768 0.00875 -0.00297 0.04072 0.03830 1.91597 A14 2.34222 -0.00267 -0.00211 -0.00915 -0.01314 2.32908 A15 1.68898 0.00108 -0.04267 0.00455 -0.03854 1.65044 A16 2.05738 -0.00731 0.00299 -0.04018 -0.04244 2.01494 A17 1.47131 0.00304 0.04487 0.01255 0.05773 1.52903 A18 1.62376 0.00590 0.02994 0.04989 0.08112 1.70488 A19 1.87659 -0.00284 -0.00004 -0.02405 -0.02435 1.85224 A20 1.90413 -0.00035 0.00477 0.01528 0.02118 1.92531 A21 1.86404 0.00508 -0.00591 -0.00309 -0.00939 1.85465 A22 2.00525 -0.00209 -0.00493 -0.01453 -0.02212 1.98313 A23 1.86123 -0.00137 0.00137 -0.01358 -0.01228 1.84894 A24 1.92619 0.00535 0.00633 0.02551 0.03243 1.95862 A25 1.89666 -0.00671 -0.00151 -0.01115 -0.01207 1.88460 A26 2.20381 0.00362 0.01332 0.00828 0.01612 2.21993 A27 1.98432 -0.00239 -0.00728 -0.00788 -0.01627 1.96805 A28 2.09390 -0.00172 -0.00644 -0.00577 -0.01342 2.08048 A29 2.07898 -0.00444 -0.00732 -0.01089 -0.02164 2.05734 A30 2.14007 0.00025 0.00364 -0.00471 -0.00052 2.13955 A31 2.06379 0.00403 0.00356 0.01398 0.01802 2.08181 A32 2.08328 -0.00506 -0.00620 -0.01728 -0.02641 2.05687 A33 2.06148 0.00457 0.00296 0.01838 0.02202 2.08349 A34 2.13803 0.00035 0.00311 -0.00249 0.00116 2.13920 A35 2.09021 -0.00191 -0.00740 -0.00323 -0.01220 2.07801 A36 2.21229 0.00339 0.01552 0.00046 0.01091 2.22320 A37 1.97953 -0.00199 -0.00853 -0.00264 -0.01238 1.96714 A38 2.20929 0.01312 -0.00088 0.00754 0.00542 2.21471 A39 1.97881 0.00290 -0.01178 0.01707 0.00189 1.98069 A40 1.91484 0.00531 0.00581 0.03048 0.03683 1.95167 A41 1.90192 -0.00489 0.00240 -0.00522 -0.00184 1.90008 A42 1.90299 -0.00133 0.00849 0.01016 0.01881 1.92180 A43 1.85732 0.00006 -0.00381 -0.04008 -0.04361 1.81371 A44 1.90624 -0.00244 -0.00112 -0.01582 -0.01758 1.88866 A45 2.25578 0.00990 0.00275 -0.01729 -0.01434 2.24143 D1 -0.01979 -0.00098 -0.00527 0.00212 -0.00347 -0.02326 D2 3.05094 -0.01366 -0.02404 -0.13320 -0.15549 2.89544 D3 -3.01437 0.01108 0.03369 0.08396 0.11685 -2.89752 D4 0.05636 -0.00160 0.01492 -0.05136 -0.03518 0.02118 D5 1.56318 0.00202 0.00539 0.02578 0.03036 1.59354 D6 -1.64927 -0.01065 -0.01338 -0.10954 -0.12167 -1.77094 D7 0.03180 0.00334 0.00847 0.01515 0.02358 0.05538 D8 3.05336 -0.00597 -0.02354 -0.04866 -0.07004 2.98332 D9 -1.62410 -0.00105 0.05503 -0.02166 0.03304 -1.59105 D10 -0.16917 -0.00051 -0.00754 0.01173 0.00401 -0.16516 D11 1.72248 0.00612 -0.00310 0.04108 0.03548 1.75796 D12 -2.50902 -0.00174 -0.00759 0.00147 -0.00222 -2.51124 D13 -0.00008 -0.00171 -0.00003 -0.01825 -0.01762 -0.01770 D14 3.05777 -0.01484 -0.02222 -0.15501 -0.17830 2.87947 D15 -3.06227 0.01289 0.02102 0.13510 0.15818 -2.90409 D16 -0.00443 -0.00024 -0.00117 -0.00166 -0.00249 -0.00692 D17 0.01967 0.00381 0.00524 0.02816 0.03358 0.05325 D18 3.03763 -0.00928 -0.02754 -0.06351 -0.09033 2.94730 D19 -1.48377 -0.00057 -0.02897 0.00955 -0.01796 -1.50174 D20 -3.04729 0.01518 0.02498 0.14849 0.17217 -2.87512 D21 -0.02933 0.00208 -0.00779 0.05682 0.04827 0.01894 D22 1.73245 0.01079 -0.00922 0.12989 0.12063 1.85308 D23 -0.03161 -0.00438 -0.00840 -0.02610 -0.03474 -0.06635 D24 -3.07302 0.00609 0.01827 0.04681 0.06337 -3.00965 D25 1.63199 -0.00292 -0.03960 -0.02032 -0.05790 1.57409 D26 0.01343 0.00632 0.00093 0.04875 0.04953 0.06296 D27 -1.85563 -0.00273 -0.00687 0.00679 0.00471 -1.85092 D28 2.37278 0.00510 -0.00183 0.05131 0.04605 2.41883 D29 -2.10265 0.00898 0.01025 0.10777 0.11818 -1.98447 D30 0.98698 -0.00212 -0.00354 -0.01360 -0.01684 0.97014 D31 2.17507 0.00809 0.00933 0.11770 0.12713 2.30220 D32 -1.01849 -0.00300 -0.00446 -0.00367 -0.00788 -1.02637 D33 0.07052 0.01426 0.01884 0.14313 0.16186 0.23238 D34 -3.12303 0.00316 0.00504 0.02176 0.02685 -3.09619 D35 -0.79444 0.00041 0.00497 0.02538 0.03193 -0.76250 D36 -2.82861 -0.00099 0.00166 0.01589 0.01803 -2.81058 D37 1.37818 -0.00301 -0.00576 -0.00083 -0.00708 1.37110 D38 -0.00307 0.00105 -0.00100 0.00793 0.00698 0.00391 D39 -2.13516 -0.00315 -0.00822 -0.03949 -0.04778 -2.18294 D40 2.06176 -0.00037 -0.01169 -0.03527 -0.04740 2.01437 D41 2.15846 0.00333 0.00677 0.03796 0.04480 2.20326 D42 0.02637 -0.00087 -0.00045 -0.00946 -0.00996 0.01641 D43 -2.05990 0.00190 -0.00393 -0.00524 -0.00958 -2.06947 D44 -2.08959 0.00078 0.01108 0.02944 0.04096 -2.04862 D45 2.06151 -0.00342 0.00387 -0.01798 -0.01380 2.04771 D46 -0.02476 -0.00065 0.00039 -0.01376 -0.01342 -0.03817 D47 -0.07096 -0.01592 -0.01881 -0.15877 -0.17666 -0.24762 D48 3.09931 -0.00903 -0.01121 -0.09152 -0.10292 2.99639 D49 3.12557 -0.00418 -0.00423 -0.03044 -0.03393 3.09163 D50 0.01265 0.00271 0.00337 0.03680 0.03981 0.05246 D51 -0.00158 0.00117 -0.00046 0.01067 0.00969 0.00811 D52 -3.11391 0.00637 0.00730 0.06287 0.06940 -3.04452 D53 3.11260 -0.00547 -0.00772 -0.05391 -0.06181 3.05079 D54 0.00027 -0.00027 0.00004 -0.00171 -0.00211 -0.00184 D55 -3.12464 0.00248 0.00453 0.01896 0.02214 -3.10250 D56 0.07235 0.01484 0.01919 0.14789 0.16530 0.23764 D57 -0.01365 -0.00289 -0.00359 -0.03528 -0.03926 -0.05291 D58 -3.09985 0.00947 0.01108 0.09364 0.10390 -2.99595 D59 -0.06652 -0.01552 -0.01751 -0.15106 -0.16876 -0.23528 D60 2.07215 -0.00767 -0.01169 -0.09270 -0.10467 1.96747 D61 -2.15699 -0.01120 -0.01068 -0.12790 -0.13941 -2.29640 D62 3.12747 -0.00381 -0.00363 -0.02908 -0.03315 3.09433 D63 -1.01705 0.00403 0.00219 0.02928 0.03094 -0.98611 D64 1.03701 0.00050 0.00321 -0.00592 -0.00380 1.03321 D65 -1.25529 0.00237 -0.00014 0.00385 0.00456 -1.25073 D66 0.88439 0.00310 -0.01530 -0.00253 -0.01916 0.86523 D67 2.93630 0.00030 -0.00795 -0.02063 -0.02851 2.90779 Item Value Threshold Converged? Maximum Force 0.067689 0.000450 NO RMS Force 0.012361 0.000300 NO Maximum Displacement 0.344830 0.001800 NO RMS Displacement 0.077797 0.001200 NO Predicted change in Energy=-5.644558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571696 -2.643101 1.239090 2 6 0 0.842367 -2.219246 0.973588 3 6 0 0.852278 -0.833474 0.988266 4 6 0 -0.548500 -0.384947 1.235990 5 8 0 -1.384672 -1.512610 1.439464 6 1 0 1.657297 -2.942674 1.020257 7 1 0 1.678258 -0.124244 1.055874 8 8 0 -1.048355 0.694760 1.508930 9 8 0 -1.085613 -3.711697 1.543694 10 6 0 -0.340497 -0.799559 -1.315586 11 6 0 1.003877 -0.212483 -1.108334 12 6 0 2.203113 -0.855191 -1.179333 13 6 0 2.196636 -2.275447 -1.175739 14 6 0 0.993909 -2.904624 -1.111428 15 1 0 -0.814384 -0.370852 -2.235500 16 1 0 0.985723 0.892016 -1.061444 17 1 0 3.164771 -0.321255 -1.143660 18 1 0 3.152307 -2.819427 -1.139149 19 1 0 0.967163 -4.009331 -1.069673 20 1 0 -1.001411 -0.436401 -0.412546 21 6 0 -0.347204 -2.306935 -1.320507 22 1 0 -0.811308 -2.718524 -2.254186 23 1 0 -0.977737 -2.690296 -0.393510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499906 0.000000 3 C 2.316325 1.385884 0.000000 4 C 2.258275 2.316898 1.491551 0.000000 5 O 1.406801 2.382452 2.380914 1.418524 0.000000 6 H 2.259655 1.090705 2.257832 3.384383 3.387388 7 H 3.382381 2.257103 1.090789 2.249191 3.384707 8 O 3.382504 3.514662 2.493792 1.220704 2.233924 9 O 1.224251 2.503904 3.513985 3.383850 2.221775 10 C 3.158872 2.941937 2.594532 2.593397 3.031344 11 C 3.728368 2.896132 2.191881 2.816996 3.726496 12 C 4.092061 2.889178 2.554156 3.691380 4.490268 13 C 3.691915 2.541026 2.927372 4.114146 4.499664 14 C 2.836274 2.200000 2.952700 3.773349 3.755316 15 H 4.158701 4.057047 3.658477 3.481686 3.890270 16 H 4.496117 3.720465 2.682617 3.043464 4.201850 17 H 5.002964 3.671331 3.186707 4.410802 5.365565 18 H 4.422138 3.187428 3.709452 5.026325 5.379702 19 H 3.092742 2.719356 3.786077 4.555159 4.249766 20 H 2.789638 2.915377 2.357139 1.710393 2.176018 21 C 2.591320 2.585661 2.990030 3.204720 3.053642 22 H 3.502297 3.660936 4.102978 4.206659 3.927598 23 H 1.682997 2.324569 2.950601 2.855547 2.216378 6 7 8 9 10 6 H 0.000000 7 H 2.818733 0.000000 8 O 4.559636 2.882784 0.000000 9 O 2.896366 4.554862 4.406752 0.000000 10 C 3.747037 3.186729 3.272911 4.148642 0.000000 11 C 3.523038 2.268561 3.447436 4.862480 1.481537 12 C 3.081184 2.409545 4.494569 5.137142 2.547864 13 C 2.357642 3.142688 5.153596 4.497921 2.938511 14 C 2.232848 3.591106 4.898233 3.467773 2.500724 15 H 4.829434 4.136088 3.900132 5.051448 1.120090 16 H 4.414673 2.448555 3.283779 5.680788 2.164457 17 H 3.718448 2.662045 5.081235 6.064877 3.541925 18 H 2.629311 3.775574 6.083370 5.094483 4.038648 19 H 2.445781 4.485254 5.730617 3.336489 3.474634 20 H 3.924673 3.071534 2.230202 3.815957 1.176509 21 C 3.146643 3.809701 4.184196 3.274485 1.507399 22 H 4.106852 4.887200 5.086034 3.935166 2.187478 23 H 3.000972 3.967322 3.883667 2.192637 2.197996 11 12 13 14 15 11 C 0.000000 12 C 1.362454 0.000000 13 C 2.383912 1.420276 0.000000 14 C 2.692161 2.380538 1.358879 0.000000 15 H 2.145148 3.233476 3.717098 3.309602 0.000000 16 H 1.105643 2.132761 3.392963 3.796978 2.492716 17 H 2.163918 1.100521 2.181096 3.374534 4.126530 18 H 3.378292 2.181928 1.100254 2.160257 4.788752 19 H 3.797222 3.389425 2.128194 1.105819 4.215637 20 H 2.134348 3.321494 3.767235 3.249902 1.833695 21 C 2.501432 2.937960 2.548151 1.483082 2.191777 22 H 3.299714 3.703250 3.226003 2.144607 2.347748 23 H 3.252279 3.755388 3.295547 2.109201 2.966384 16 17 18 19 20 16 H 0.000000 17 H 2.495403 0.000000 18 H 4.298248 2.498208 0.000000 19 H 4.901389 4.293817 2.489087 0.000000 20 H 2.476785 4.231414 4.843567 4.131940 0.000000 21 C 3.475212 4.038337 3.541485 2.165325 2.179742 22 H 4.205705 4.773822 4.118706 2.496441 2.938684 23 H 4.139357 4.830678 4.198799 2.445339 2.254100 21 22 23 21 C 0.000000 22 H 1.120962 0.000000 23 H 1.184847 1.868318 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 -1.297620 1.142835 -0.233104 2 6 0 -0.140699 0.678237 -1.067010 3 6 0 -0.184271 -0.706953 -1.072213 4 6 0 -1.344243 -1.114954 -0.227984 5 8 0 -2.036718 0.037090 0.225321 6 1 0 0.409661 1.380688 -1.694151 7 1 0 0.317435 -1.436496 -1.709299 8 8 0 -1.917856 -2.177068 -0.046329 9 8 0 -1.842080 2.228888 -0.081961 10 6 0 0.653944 -0.743524 1.382915 11 6 0 1.416629 -1.362486 0.273795 12 6 0 2.315265 -0.752515 -0.548805 13 6 0 2.349008 0.667323 -0.559021 14 6 0 1.489340 1.328655 0.259614 15 1 0 0.978353 -1.173166 2.365141 16 1 0 1.338482 -2.465322 0.264124 17 1 0 2.938847 -1.310865 -1.263323 18 1 0 2.998766 1.186573 -1.279267 19 1 0 1.472448 2.434179 0.240400 20 1 0 -0.465397 -1.075923 1.238833 21 6 0 0.696180 0.763275 1.377994 22 1 0 1.061439 1.173090 2.355333 23 1 0 -0.398008 1.176615 1.188878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664224 0.9256616 0.6929401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9936143831 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.201350812080E-02 A.U. after 15 cycles Convg = 0.6612D-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 0.005766588 -0.010823416 0.041189975 2 6 -0.002543187 0.014200815 0.032122557 3 6 0.002022786 -0.016124932 0.025613073 4 6 0.001298467 0.004329891 0.039919960 5 8 0.006435150 0.006007400 -0.002643765 6 1 0.001175980 0.001429989 0.011944335 7 1 0.001580834 -0.001613413 0.009453633 8 8 -0.003205547 0.006941350 -0.000818120 9 8 -0.000188267 -0.004657807 -0.001730901 10 6 -0.011477501 0.004451377 0.004287479 11 6 0.002796432 0.023765596 -0.023581445 12 6 0.002000761 0.000184103 -0.011645292 13 6 0.005090408 0.002664900 -0.013990070 14 6 -0.000555633 -0.025170833 -0.025679861 15 1 0.001211644 -0.001530109 -0.001514513 16 1 0.000949243 0.001093245 0.001405002 17 1 -0.001786643 0.000890541 -0.000523638 18 1 -0.001334588 -0.000750725 -0.000253369 19 1 0.000635169 -0.001116165 0.002110542 20 1 0.000027223 -0.003720832 -0.043340196 21 6 -0.007283311 -0.007189120 0.006120627 22 1 -0.000088433 0.000892244 0.001277152 23 1 -0.002527577 0.005845900 -0.049723164 ------------------------------------------------------------------- Cartesian Forces: Max 0.049723164 RMS 0.014020271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046856669 RMS 0.007901429 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.62D-02 DEPred=-5.64D-02 R= 9.96D-01 SS= 1.41D+00 RLast= 7.94D-01 DXNew= 8.4853D-01 2.3823D+00 Trust test= 9.96D-01 RLast= 7.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01195 0.01221 0.01268 0.01592 0.01604 Eigenvalues --- 0.01645 0.01938 0.02118 0.02144 0.02145 Eigenvalues --- 0.02460 0.02771 0.03353 0.03665 0.04127 Eigenvalues --- 0.04238 0.05133 0.06088 0.07151 0.07757 Eigenvalues --- 0.08683 0.09654 0.10130 0.12145 0.15005 Eigenvalues --- 0.15074 0.15499 0.15755 0.15792 0.15918 Eigenvalues --- 0.15986 0.17369 0.17827 0.18796 0.20159 Eigenvalues --- 0.20552 0.21606 0.21923 0.27735 0.29479 Eigenvalues --- 0.29888 0.31019 0.32582 0.32690 0.33556 Eigenvalues --- 0.33561 0.33686 0.33688 0.34107 0.34755 Eigenvalues --- 0.34765 0.36673 0.37239 0.37734 0.41873 Eigenvalues --- 0.45174 0.52946 0.54693 0.55906 0.96941 Eigenvalues --- 1.111161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87453517D-02 EMin= 1.19547061D-02 Quartic linear search produced a step of 0.51469. Iteration 1 RMS(Cart)= 0.07498514 RMS(Int)= 0.01156712 Iteration 2 RMS(Cart)= 0.01403626 RMS(Int)= 0.00210368 Iteration 3 RMS(Cart)= 0.00009121 RMS(Int)= 0.00210310 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00210310 Iteration 1 RMS(Cart)= 0.00025625 RMS(Int)= 0.00009379 Iteration 2 RMS(Cart)= 0.00007325 RMS(Int)= 0.00010298 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00010868 Iteration 4 RMS(Cart)= 0.00000623 RMS(Int)= 0.00011055 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00011111 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00011128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83441 0.00296 -0.01038 0.01713 0.00718 2.84159 R2 2.65847 0.00529 -0.03834 0.03387 -0.00540 2.65307 R3 2.31350 0.00371 -0.03492 0.01899 -0.01593 2.29757 R4 3.18040 0.03605 0.13850 0.15642 0.29568 3.47609 R5 2.61894 0.00171 -0.00906 0.01387 0.00619 2.62514 R6 2.06113 0.00044 -0.00239 0.00250 0.00011 2.06124 R7 4.15740 0.04686 0.00000 0.00000 0.00000 4.15740 R8 2.81862 0.00958 -0.02246 0.05044 0.02829 2.84691 R9 2.06129 0.00073 -0.00231 0.00350 0.00119 2.06248 R10 4.14206 0.04679 0.00000 0.00000 0.00000 4.14206 R11 2.68062 -0.00093 -0.03774 0.01363 -0.02463 2.65599 R12 2.30680 0.00727 -0.02552 0.02001 -0.00551 2.30128 R13 3.23217 0.03239 0.14611 0.14638 0.29117 3.52334 R14 2.79970 0.00450 -0.01118 0.01905 0.00785 2.80755 R15 2.11666 0.00015 -0.00631 0.00265 -0.00366 2.11300 R16 2.22328 -0.01514 -0.02492 -0.06432 -0.08984 2.13344 R17 2.84857 0.00922 -0.01905 0.03545 0.01552 2.86409 R18 2.57467 0.00262 0.00718 0.00450 0.01221 2.58687 R19 2.08936 0.00114 0.00243 0.00374 0.00617 2.09553 R20 2.68393 0.00539 -0.00436 0.01976 0.01585 2.69978 R21 2.07968 -0.00115 -0.00029 -0.00434 -0.00463 2.07506 R22 2.56791 0.00763 0.00178 0.01969 0.02136 2.58927 R23 2.07918 -0.00080 -0.00068 -0.00286 -0.00354 2.07564 R24 2.08970 0.00118 0.00258 0.00387 0.00646 2.09615 R25 2.80262 0.00375 -0.01371 0.01883 0.00478 2.80740 R26 2.11831 -0.00135 0.01068 -0.00645 0.00423 2.12254 R27 2.23904 -0.01567 -0.01962 -0.04528 -0.06489 2.17414 A1 1.92084 -0.00424 0.01496 -0.02870 -0.01403 1.90681 A2 2.32740 -0.00017 -0.00191 0.00719 0.00396 2.33136 A3 1.63450 0.00210 -0.01128 -0.02254 -0.03385 1.60066 A4 2.00798 0.00427 -0.02261 0.03930 0.01546 2.02345 A5 1.59208 -0.00397 0.01892 -0.02977 -0.01120 1.58088 A6 1.68666 0.00141 0.04001 -0.02043 0.01986 1.70652 A7 1.86234 0.00212 -0.01150 0.01566 0.00436 1.86670 A8 2.10527 -0.00150 -0.00752 -0.00714 -0.02115 2.08412 A9 2.28818 -0.00133 0.00630 -0.01738 -0.01861 2.26957 A10 1.87102 0.00072 -0.01154 0.01066 -0.00361 1.86741 A11 2.28659 -0.00158 0.00686 -0.02680 -0.02881 2.25778 A12 2.10056 -0.00018 -0.00667 -0.00529 -0.02103 2.07953 A13 1.91597 -0.00453 0.01971 -0.03299 -0.01254 1.90343 A14 2.32908 0.00250 -0.00676 0.02337 0.01465 2.34373 A15 1.65044 0.00250 -0.01984 -0.00458 -0.02554 1.62490 A16 2.01494 0.00213 -0.02184 0.02959 0.00547 2.02041 A17 1.52903 -0.00319 0.02971 -0.04130 -0.01067 1.51836 A18 1.70488 -0.00076 0.04175 -0.04392 -0.00107 1.70381 A19 1.85224 0.00596 -0.01253 0.04055 0.02736 1.87960 A20 1.92531 -0.00202 0.01090 -0.00746 0.00541 1.93072 A21 1.85465 -0.00216 -0.00483 -0.03752 -0.04098 1.81367 A22 1.98313 0.00397 -0.01138 0.02498 0.00846 1.99159 A23 1.84894 -0.00011 -0.00632 0.01172 0.00444 1.85338 A24 1.95862 -0.00031 0.01669 -0.00504 0.01254 1.97116 A25 1.88460 0.00030 -0.00621 0.01110 0.00597 1.89056 A26 2.21993 -0.00745 0.00830 -0.05333 -0.05376 2.16617 A27 1.96805 0.00455 -0.00838 0.03069 0.02071 1.98876 A28 2.08048 0.00203 -0.00691 0.01279 0.00430 2.08478 A29 2.05734 0.00348 -0.01114 0.01799 0.00190 2.05925 A30 2.13955 -0.00336 -0.00027 -0.01954 -0.01862 2.12093 A31 2.08181 -0.00025 0.00928 -0.00029 0.01004 2.09185 A32 2.05687 0.00374 -0.01359 0.02408 0.00468 2.06155 A33 2.08349 -0.00076 0.01133 -0.00682 0.00570 2.08919 A34 2.13920 -0.00318 0.00060 -0.02073 -0.01888 2.12032 A35 2.07801 0.00262 -0.00628 0.01453 0.00718 2.08518 A36 2.22320 -0.00768 0.00561 -0.05022 -0.05281 2.17038 A37 1.96714 0.00431 -0.00637 0.02744 0.01972 1.98686 A38 2.21471 0.00480 0.00279 -0.03285 -0.03101 2.18370 A39 1.98069 0.00152 0.00097 0.00464 0.00164 1.98233 A40 1.95167 0.00040 0.01895 -0.00755 0.01235 1.96402 A41 1.90008 -0.00067 -0.00095 0.00313 0.00138 1.90146 A42 1.92180 -0.00079 0.00968 -0.00110 0.00882 1.93062 A43 1.81371 0.00125 -0.02244 0.02366 0.00340 1.81711 A44 1.88866 -0.00184 -0.00905 -0.02204 -0.03077 1.85789 A45 2.24143 0.00510 -0.00738 -0.00721 -0.01589 2.22554 D1 -0.02326 -0.00113 -0.00179 -0.01394 -0.01665 -0.03991 D2 2.89544 -0.00409 -0.08003 -0.05149 -0.13042 2.76502 D3 -2.89752 -0.00094 0.06014 -0.10514 -0.04589 -2.94341 D4 0.02118 -0.00390 -0.01811 -0.14269 -0.15967 -0.13849 D5 1.59354 -0.00493 0.01562 -0.05634 -0.04154 1.55200 D6 -1.77094 -0.00789 -0.06262 -0.09389 -0.15531 -1.92625 D7 0.05538 0.00053 0.01214 -0.03717 -0.02517 0.03021 D8 2.98332 -0.00009 -0.03605 0.03257 -0.00266 2.98065 D9 -1.59105 -0.00004 0.01701 -0.00079 0.01531 -1.57574 D10 -0.16516 0.00035 0.00206 -0.02010 -0.01907 -0.18423 D11 1.75796 -0.00411 0.01826 -0.05219 -0.03488 1.72307 D12 -2.51124 -0.00024 -0.00114 -0.01825 -0.01935 -2.53059 D13 -0.01770 0.00147 -0.00907 0.05803 0.04974 0.03205 D14 2.87947 -0.00346 -0.09177 -0.04429 -0.13469 2.74478 D15 -2.90409 0.00481 0.08142 0.09840 0.17986 -2.72423 D16 -0.00692 -0.00012 -0.00128 -0.00393 -0.00457 -0.01150 D17 0.05325 -0.00138 0.01728 -0.08574 -0.06815 -0.01490 D18 2.94730 -0.00081 -0.04649 0.02132 -0.02445 2.92285 D19 -1.50174 0.00146 -0.00924 -0.03766 -0.04713 -1.54887 D20 -2.87512 0.00317 0.08862 0.00746 0.09562 -2.77950 D21 0.01894 0.00374 0.02484 0.11452 0.13932 0.15825 D22 1.85308 0.00601 0.06209 0.05554 0.11663 1.96972 D23 -0.06635 0.00048 -0.01788 0.07401 0.05605 -0.01030 D24 -3.00965 -0.00025 0.03262 -0.01273 0.01936 -2.99029 D25 1.57409 0.00207 -0.02980 0.05493 0.02557 1.59966 D26 0.06296 -0.00392 0.02549 -0.06093 -0.03356 0.02940 D27 -1.85092 0.00089 0.00242 -0.02503 -0.02108 -1.87201 D28 2.41883 -0.00083 0.02370 -0.04876 -0.02524 2.39360 D29 -1.98447 0.00491 0.06083 0.07962 0.14100 -1.84348 D30 0.97014 -0.00015 -0.00867 0.02048 0.01234 0.98248 D31 2.30220 0.00719 0.06543 0.08973 0.15500 2.45720 D32 -1.02637 0.00213 -0.00406 0.03059 0.02634 -1.00003 D33 0.23238 0.00597 0.08331 0.08646 0.16961 0.40199 D34 -3.09619 0.00091 0.01382 0.02732 0.04096 -3.05523 D35 -0.76250 -0.00404 0.01644 -0.02144 -0.00136 -0.76386 D36 -2.81058 -0.00066 0.00928 -0.00076 0.00940 -2.80118 D37 1.37110 -0.00039 -0.00364 -0.00700 -0.01103 1.36007 D38 0.00391 -0.00059 0.00359 -0.01533 -0.01221 -0.00830 D39 -2.18294 -0.00107 -0.02459 -0.01139 -0.03589 -2.21883 D40 2.01437 0.00141 -0.02439 0.01862 -0.00616 2.00821 D41 2.20326 -0.00034 0.02306 -0.00920 0.01328 2.21654 D42 0.01641 -0.00082 -0.00513 -0.00526 -0.01040 0.00601 D43 -2.06947 0.00166 -0.00493 0.02476 0.01934 -2.05014 D44 -2.04862 -0.00046 0.02108 0.00908 0.02975 -2.01888 D45 2.04771 -0.00094 -0.00710 0.01302 0.00607 2.05378 D46 -0.03817 0.00154 -0.00690 0.04303 0.03581 -0.00237 D47 -0.24762 -0.00553 -0.09093 -0.07362 -0.16342 -0.41104 D48 2.99639 -0.00402 -0.05297 -0.05272 -0.10562 2.89076 D49 3.09163 -0.00034 -0.01747 -0.01217 -0.02923 3.06240 D50 0.05246 0.00117 0.02049 0.00873 0.02856 0.08102 D51 0.00811 -0.00056 0.00499 -0.01456 -0.01007 -0.00196 D52 -3.04452 0.00206 0.03572 0.02904 0.06514 -2.97938 D53 3.05079 -0.00221 -0.03181 -0.03597 -0.06860 2.98219 D54 -0.00184 0.00040 -0.00108 0.00764 0.00661 0.00477 D55 -3.10250 0.00187 0.01139 0.03855 0.05015 -3.05235 D56 0.23764 0.00625 0.08508 0.08961 0.17357 0.41122 D57 -0.05291 -0.00069 -0.02021 -0.00568 -0.02511 -0.07801 D58 -2.99595 0.00369 0.05348 0.04537 0.09832 -2.89763 D59 -0.23528 -0.00503 -0.08686 -0.06841 -0.15449 -0.38978 D60 1.96747 -0.00396 -0.05387 -0.07580 -0.12929 1.83819 D61 -2.29640 -0.00578 -0.07175 -0.08935 -0.15915 -2.45554 D62 3.09433 -0.00082 -0.01706 -0.01948 -0.03657 3.05776 D63 -0.98611 0.00026 0.01592 -0.02687 -0.01136 -0.99747 D64 1.03321 -0.00157 -0.00195 -0.04042 -0.04122 0.99199 D65 -1.25073 -0.00152 0.00235 -0.04769 -0.04367 -1.29439 D66 0.86523 0.00061 -0.00986 -0.02770 -0.03918 0.82606 D67 2.90779 -0.00049 -0.01467 -0.02706 -0.04104 2.86674 Item Value Threshold Converged? Maximum Force 0.033479 0.000450 NO RMS Force 0.005422 0.000300 NO Maximum Displacement 0.408584 0.001800 NO RMS Displacement 0.076650 0.001200 NO Predicted change in Energy=-2.384399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609903 -2.654626 1.303468 2 6 0 0.822584 -2.282431 1.037799 3 6 0 0.878393 -0.895237 0.989330 4 6 0 -0.512304 -0.388521 1.270049 5 8 0 -1.370616 -1.485106 1.460319 6 1 0 1.610712 -3.009855 1.236470 7 1 0 1.728976 -0.230653 1.150658 8 8 0 -0.982263 0.703482 1.533999 9 8 0 -1.163371 -3.693688 1.607189 10 6 0 -0.343221 -0.797367 -1.371314 11 6 0 0.974962 -0.177324 -1.079395 12 6 0 2.176693 -0.807403 -1.260420 13 6 0 2.192108 -2.235973 -1.255429 14 6 0 1.004998 -2.893929 -1.067621 15 1 0 -0.779182 -0.372573 -2.309265 16 1 0 0.945217 0.928567 -1.003245 17 1 0 3.123077 -0.250526 -1.257330 18 1 0 3.151948 -2.769843 -1.243968 19 1 0 1.002451 -3.999240 -0.974414 20 1 0 -1.003599 -0.441157 -0.527760 21 6 0 -0.330807 -2.312881 -1.359259 22 1 0 -0.757262 -2.754261 -2.299951 23 1 0 -0.993268 -2.684996 -0.495349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503704 0.000000 3 C 2.325759 1.389162 0.000000 4 C 2.268451 2.328682 1.506520 0.000000 5 O 1.403946 2.371577 2.372303 1.405490 0.000000 6 H 2.249846 1.090762 2.251439 3.373383 3.356082 7 H 3.371847 2.245902 1.091417 2.250003 3.358128 8 O 3.386545 3.524112 2.512888 1.217786 2.223998 9 O 1.215823 2.501974 3.518790 3.385510 2.223141 10 C 3.267260 3.060775 2.659805 2.678160 3.089769 11 C 3.785083 2.989516 2.191882 2.788629 3.696238 12 C 4.213177 3.048135 2.598975 3.716105 4.521626 13 C 3.817654 2.671451 2.926152 4.135814 4.542256 14 C 2.878755 2.200000 2.870862 3.747529 3.744170 15 H 4.276477 4.173254 3.728466 3.589285 3.974580 16 H 4.536363 3.806758 2.702051 3.004489 4.154281 17 H 5.125671 3.832560 3.240638 4.429749 5.394727 18 H 4.544692 3.296964 3.697408 5.041599 5.423773 19 H 3.097808 2.651186 3.675121 4.513245 4.228503 20 H 2.899626 3.029225 2.459602 1.864472 2.275299 21 C 2.699036 2.660286 2.997957 3.263336 3.117119 22 H 3.607806 3.722783 4.117124 4.289712 4.015792 23 H 1.839465 2.410378 2.985067 2.936282 2.325245 6 7 8 9 10 6 H 0.000000 7 H 2.783040 0.000000 8 O 4.538823 2.893161 0.000000 9 O 2.881076 4.535054 4.401507 0.000000 10 C 3.938717 3.312931 3.331931 4.234714 0.000000 11 C 3.713575 2.354680 3.381771 4.914776 1.485691 12 C 3.377215 2.519203 4.480017 5.264015 2.522373 13 C 2.673289 3.166237 5.147615 4.645294 2.917347 14 C 2.385197 3.540896 4.864052 3.534975 2.511075 15 H 5.023851 4.275753 3.996224 5.149371 1.118152 16 H 4.579341 2.568533 3.194284 5.711896 2.185039 17 H 4.014994 2.782501 5.055241 6.199554 3.511018 18 H 2.930117 3.769160 6.072297 5.254005 4.015356 19 H 2.497374 4.387028 5.687426 3.383611 3.495762 20 H 4.067596 3.213778 2.358284 3.893904 1.128968 21 C 3.315581 3.857209 4.230104 3.376330 1.515613 22 H 4.263672 4.945370 5.167764 4.038959 2.205273 23 H 3.144113 4.017929 3.949704 2.338175 2.180142 11 12 13 14 15 11 C 0.000000 12 C 1.368915 0.000000 13 C 2.398014 1.428662 0.000000 14 C 2.716797 2.400756 1.370185 0.000000 15 H 2.151214 3.166441 3.662157 3.328996 0.000000 16 H 1.108908 2.143890 3.410667 3.823505 2.524323 17 H 2.156714 1.098073 2.192876 3.392613 4.043400 18 H 3.389323 2.191475 1.098381 2.157751 4.726050 19 H 3.823456 3.412984 2.145544 1.109236 4.255438 20 H 2.070896 3.284080 3.736765 3.215898 1.796894 21 C 2.518722 2.926394 2.526221 1.485612 2.206433 22 H 3.336310 3.671372 3.171503 2.154926 2.381808 23 H 3.240904 3.762890 3.305445 2.089071 2.946765 16 17 18 19 20 16 H 0.000000 17 H 2.489556 0.000000 18 H 4.313449 2.519518 0.000000 19 H 4.928223 4.316242 2.490866 0.000000 20 H 2.429015 4.195005 4.817085 4.108976 0.000000 21 C 3.501709 4.024053 3.514497 2.183915 2.155781 22 H 4.259473 4.734213 4.049354 2.530535 2.924345 23 H 4.132012 4.842680 4.213128 2.437136 2.244097 21 22 23 21 C 0.000000 22 H 1.123202 0.000000 23 H 1.150507 1.821286 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 -1.433340 1.081323 -0.204760 2 6 0 -0.267402 0.731918 -1.087726 3 6 0 -0.156191 -0.652777 -1.082794 4 6 0 -1.281350 -1.181866 -0.232098 5 8 0 -2.026891 -0.100146 0.267355 6 1 0 0.092525 1.462166 -1.813642 7 1 0 0.311262 -1.312264 -1.816112 8 8 0 -1.762013 -2.285610 -0.048484 9 8 0 -2.057598 2.105767 -0.007167 10 6 0 0.782292 -0.699980 1.405495 11 6 0 1.464411 -1.313432 0.236877 12 6 0 2.385725 -0.665763 -0.541347 13 6 0 2.353331 0.762233 -0.570531 14 6 0 1.401596 1.402029 0.179316 15 1 0 1.198781 -1.103948 2.361325 16 1 0 1.418147 -2.421233 0.219166 17 1 0 3.031856 -1.212279 -1.241061 18 1 0 2.972470 1.305921 -1.296832 19 1 0 1.300493 2.504325 0.107710 20 1 0 -0.276325 -1.085962 1.335379 21 6 0 0.740269 0.814700 1.372938 22 1 0 1.141507 1.276717 2.314814 23 1 0 -0.354744 1.156162 1.283415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574296 0.9012981 0.6801287 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3875647504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.235707506956E-01 A.U. after 16 cycles Convg = 0.2643D-08 -V/T = 0.9995 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 0.017788211 0.004505192 0.025845627 2 6 -0.003732423 0.009358766 0.013357323 3 6 -0.006839704 -0.002575331 0.027412823 4 6 0.015305333 -0.002981704 0.023405088 5 8 -0.005287987 0.000771908 -0.001619831 6 1 0.001528051 0.001701144 0.000288003 7 1 0.001468218 -0.001778987 0.002317240 8 8 -0.002660937 0.009022012 -0.002034850 9 8 -0.007122203 -0.013482454 -0.001213311 10 6 -0.000291128 -0.000786579 0.002028068 11 6 0.004196537 0.013309935 -0.025356871 12 6 0.000135533 -0.014731807 -0.002787744 13 6 -0.001585652 0.012162812 -0.000783573 14 6 0.005202745 -0.015829603 -0.022113087 15 1 0.002274697 -0.002655929 -0.003881291 16 1 0.000116713 -0.002746157 0.003678237 17 1 0.000648694 -0.000300670 -0.000667817 18 1 0.000250583 0.000243565 -0.001054556 19 1 0.000475636 0.002789667 0.002008943 20 1 -0.014220253 0.000994775 -0.016730244 21 6 -0.004054818 -0.003267438 0.004868673 22 1 0.002905337 0.003282270 -0.000065301 23 1 -0.006501182 0.002994614 -0.026901546 ------------------------------------------------------------------- Cartesian Forces: Max 0.027412823 RMS 0.009802391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024928706 RMS 0.004906136 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.56D-02 DEPred=-2.38D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 7.96D-01 DXNew= 1.4270D+00 2.3881D+00 Trust test= 1.07D+00 RLast= 7.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.01243 0.01318 0.01627 0.01696 Eigenvalues --- 0.01843 0.02019 0.02139 0.02189 0.02339 Eigenvalues --- 0.02452 0.02876 0.03239 0.03627 0.04136 Eigenvalues --- 0.04325 0.05535 0.05616 0.06257 0.07212 Eigenvalues --- 0.07868 0.08872 0.10593 0.12136 0.13768 Eigenvalues --- 0.14586 0.14998 0.15294 0.15435 0.15764 Eigenvalues --- 0.15911 0.17534 0.17966 0.18865 0.20310 Eigenvalues --- 0.20586 0.21076 0.21940 0.27610 0.29990 Eigenvalues --- 0.30670 0.31034 0.32250 0.33127 0.33561 Eigenvalues --- 0.33665 0.33686 0.33774 0.34000 0.34755 Eigenvalues --- 0.34765 0.36385 0.37202 0.39833 0.42048 Eigenvalues --- 0.45324 0.52547 0.54721 0.55882 0.97034 Eigenvalues --- 1.109801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49023558D-02 EMin= 1.13920474D-02 Quartic linear search produced a step of 0.58340. Iteration 1 RMS(Cart)= 0.11017887 RMS(Int)= 0.02469994 Iteration 2 RMS(Cart)= 0.03333695 RMS(Int)= 0.00222318 Iteration 3 RMS(Cart)= 0.00075745 RMS(Int)= 0.00218852 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00218852 Iteration 1 RMS(Cart)= 0.00022355 RMS(Int)= 0.00005704 Iteration 2 RMS(Cart)= 0.00004078 RMS(Int)= 0.00006178 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00006452 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00006538 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00006564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84159 0.00209 0.00419 0.01366 0.01773 2.85932 R2 2.65307 0.00717 -0.00315 0.01420 0.01218 2.66525 R3 2.29757 0.01446 -0.00929 0.01197 0.00268 2.30025 R4 3.47609 0.02190 0.17250 0.22565 0.39580 3.87188 R5 2.62514 0.00010 0.00361 0.00455 0.00886 2.63400 R6 2.06124 0.00002 0.00006 -0.00048 -0.00042 2.06082 R7 4.15740 0.02493 0.00000 0.00000 0.00000 4.15740 R8 2.84691 -0.00567 0.01650 -0.02876 -0.01138 2.83553 R9 2.06248 0.00040 0.00069 0.00114 0.00183 2.06431 R10 4.14206 0.02336 0.00000 0.00000 0.00000 4.14205 R11 2.65599 0.00479 -0.01437 0.00933 -0.00538 2.65061 R12 2.30128 0.00868 -0.00322 0.00690 0.00368 2.30497 R13 3.52334 0.02205 0.16987 0.25416 0.42455 3.94789 R14 2.80755 0.00361 0.00458 0.01409 0.01852 2.82606 R15 2.11300 0.00136 -0.00214 0.00304 0.00090 2.11390 R16 2.13344 0.00923 -0.05241 0.02859 -0.02545 2.10799 R17 2.86409 0.00055 0.00906 -0.00650 0.00088 2.86498 R18 2.58687 0.00319 0.00712 0.01527 0.02236 2.60923 R19 2.09553 -0.00249 0.00360 -0.00768 -0.00408 2.09145 R20 2.69978 -0.01140 0.00925 -0.04103 -0.03126 2.66852 R21 2.07506 0.00040 -0.00270 0.00075 -0.00195 2.07310 R22 2.58927 -0.00079 0.01246 0.00245 0.01544 2.60472 R23 2.07564 0.00009 -0.00206 -0.00042 -0.00249 2.07315 R24 2.09615 -0.00261 0.00377 -0.00805 -0.00428 2.09187 R25 2.80740 0.00351 0.00279 0.00983 0.01240 2.81980 R26 2.12254 -0.00234 0.00247 -0.00020 0.00227 2.12481 R27 2.17414 -0.00636 -0.03786 -0.04030 -0.07844 2.09570 A1 1.90681 -0.00331 -0.00819 -0.01256 -0.02238 1.88444 A2 2.33136 0.00320 0.00231 0.01951 0.01875 2.35011 A3 1.60066 0.00169 -0.01975 -0.01587 -0.03963 1.56102 A4 2.02345 0.00076 0.00902 0.01485 0.02129 2.04474 A5 1.58088 -0.00043 -0.00653 -0.01759 -0.02323 1.55764 A6 1.70652 -0.00416 0.01158 -0.05986 -0.04483 1.66169 A7 1.86670 0.00086 0.00254 0.00148 -0.00013 1.86657 A8 2.08412 0.00149 -0.01234 -0.00258 -0.02258 2.06154 A9 2.26957 -0.00284 -0.01086 -0.03029 -0.04618 2.22339 A10 1.86741 0.00311 -0.00210 0.01113 0.00853 1.87594 A11 2.25778 -0.00240 -0.01681 -0.00564 -0.02672 2.23107 A12 2.07953 0.00019 -0.01227 0.01765 0.00099 2.08052 A13 1.90343 -0.00059 -0.00732 0.00032 -0.00904 1.89440 A14 2.34373 -0.00179 0.00855 -0.00388 0.00258 2.34631 A15 1.62490 -0.00039 -0.01490 -0.06095 -0.07525 1.54964 A16 2.02041 0.00265 0.00319 0.01419 0.01769 2.03810 A17 1.51836 -0.00248 -0.00622 0.00105 -0.00686 1.51150 A18 1.70381 0.00115 -0.00063 0.00877 0.00806 1.71187 A19 1.87960 0.00003 0.01596 0.00538 0.01980 1.89940 A20 1.93072 0.00054 0.00316 -0.00904 -0.00626 1.92446 A21 1.81367 0.00417 -0.02391 0.06531 0.04350 1.85717 A22 1.99159 -0.00278 0.00494 -0.02185 -0.02021 1.97138 A23 1.85338 0.00036 0.00259 0.00446 0.00856 1.86194 A24 1.97116 -0.00141 0.00731 -0.03045 -0.02241 1.94875 A25 1.89056 -0.00019 0.00348 0.00240 0.00366 1.89422 A26 2.16617 -0.00261 -0.03136 -0.01515 -0.05387 2.11229 A27 1.98876 0.00159 0.01208 0.01142 0.02274 2.01150 A28 2.08478 0.00107 0.00251 0.00526 0.00835 2.09313 A29 2.05925 0.00337 0.00111 0.01556 0.01071 2.06995 A30 2.12093 -0.00092 -0.01086 -0.00672 -0.01544 2.10549 A31 2.09185 -0.00249 0.00586 -0.01122 -0.00371 2.08815 A32 2.06155 0.00258 0.00273 0.00317 0.00047 2.06202 A33 2.08919 -0.00169 0.00332 -0.00172 0.00316 2.09235 A34 2.12032 -0.00079 -0.01102 -0.00071 -0.01015 2.11016 A35 2.08518 0.00086 0.00419 0.00694 0.01077 2.09595 A36 2.17038 -0.00392 -0.03081 -0.03119 -0.06901 2.10137 A37 1.98686 0.00271 0.01150 0.01876 0.02924 2.01610 A38 2.18370 0.00006 -0.01809 -0.00237 -0.02684 2.15687 A39 1.98233 0.00273 0.00096 0.02459 0.01978 2.00212 A40 1.96402 -0.00183 0.00721 -0.01116 -0.00182 1.96220 A41 1.90146 0.00170 0.00081 -0.00565 -0.00538 1.89609 A42 1.93062 -0.00163 0.00514 -0.00719 -0.00039 1.93023 A43 1.81711 -0.00151 0.00198 -0.02627 -0.02107 1.79604 A44 1.85789 0.00054 -0.01795 0.02491 0.00635 1.86424 A45 2.22554 -0.00145 -0.00927 -0.06961 -0.08358 2.14196 D1 -0.03991 0.00267 -0.00971 0.13840 0.12724 0.08734 D2 2.76502 0.00074 -0.07609 0.05142 -0.02556 2.73945 D3 -2.94341 -0.00073 -0.02677 0.01898 -0.00962 -2.95304 D4 -0.13849 -0.00266 -0.09315 -0.06800 -0.16243 -0.30092 D5 1.55200 0.00268 -0.02423 0.11374 0.08913 1.64113 D6 -1.92625 0.00075 -0.09061 0.02675 -0.06368 -1.98993 D7 0.03021 -0.00153 -0.01468 -0.08857 -0.10351 -0.07330 D8 2.98065 0.00169 -0.00155 0.00885 0.00676 2.98742 D9 -1.57574 -0.00309 0.00893 -0.06532 -0.05381 -1.62955 D10 -0.18423 0.00677 -0.01113 0.13509 0.12365 -0.06058 D11 1.72307 0.00348 -0.02035 0.12156 0.10096 1.82403 D12 -2.53059 0.00386 -0.01129 0.12912 0.11700 -2.41359 D13 0.03205 -0.00247 0.02902 -0.12567 -0.09732 -0.06528 D14 2.74478 0.00021 -0.07858 -0.06043 -0.13687 2.60791 D15 -2.72423 -0.00155 0.10493 -0.03460 0.06646 -2.65777 D16 -0.01150 0.00114 -0.00267 0.03064 0.02692 0.01542 D17 -0.01490 0.00174 -0.03976 0.07707 0.03761 0.02271 D18 2.92285 0.00382 -0.01426 0.14754 0.13399 3.05684 D19 -1.54887 0.00453 -0.02750 0.09690 0.07045 -1.47841 D20 -2.77950 0.00024 0.05578 0.02631 0.08144 -2.69806 D21 0.15825 0.00231 0.08128 0.09677 0.17781 0.33607 D22 1.96972 0.00302 0.06804 0.04613 0.11428 2.08400 D23 -0.01030 -0.00011 0.03270 0.01021 0.04386 0.03355 D24 -2.99029 -0.00125 0.01130 -0.04363 -0.03186 -3.02215 D25 1.59966 -0.00135 0.01492 -0.05397 -0.03758 1.56208 D26 0.02940 0.00300 -0.01958 0.08544 0.06806 0.09746 D27 -1.87201 0.00367 -0.01230 0.08283 0.07308 -1.79892 D28 2.39360 0.00130 -0.01472 0.06833 0.05605 2.44964 D29 -1.84348 0.00308 0.08226 0.07990 0.16182 -1.68166 D30 0.98248 0.00352 0.00720 0.08676 0.09401 1.07650 D31 2.45720 0.00026 0.09042 0.04480 0.13159 2.58879 D32 -1.00003 0.00071 0.01537 0.05167 0.06379 -0.93624 D33 0.40199 -0.00073 0.09895 0.01161 0.11022 0.51221 D34 -3.05523 -0.00029 0.02389 0.01848 0.04241 -3.01282 D35 -0.76386 0.00276 -0.00079 0.04755 0.04869 -0.71517 D36 -2.80118 0.00012 0.00548 0.02644 0.03141 -2.76977 D37 1.36007 0.00169 -0.00644 0.05871 0.05115 1.41122 D38 -0.00830 0.00112 -0.00713 0.02946 0.02269 0.01439 D39 -2.21883 0.00262 -0.02094 0.02818 0.00785 -2.21098 D40 2.00821 0.00195 -0.00359 0.00771 0.00457 2.01278 D41 2.21654 -0.00181 0.00775 -0.02941 -0.02141 2.19512 D42 0.00601 -0.00031 -0.00607 -0.03069 -0.03625 -0.03024 D43 -2.05014 -0.00098 0.01128 -0.05116 -0.03953 -2.08967 D44 -2.01888 -0.00232 0.01736 -0.04036 -0.02172 -2.04059 D45 2.05378 -0.00082 0.00354 -0.04164 -0.03655 2.01723 D46 -0.00237 -0.00149 0.02089 -0.06211 -0.03983 -0.04220 D47 -0.41104 -0.00127 -0.09534 -0.04049 -0.13640 -0.54744 D48 2.89076 -0.00074 -0.06162 -0.02252 -0.08449 2.80627 D49 3.06240 -0.00177 -0.01705 -0.04845 -0.06715 2.99525 D50 0.08102 -0.00124 0.01666 -0.03049 -0.01525 0.06577 D51 -0.00196 0.00037 -0.00588 0.01178 0.00532 0.00336 D52 -2.97938 -0.00026 0.03800 0.00687 0.04550 -2.93387 D53 2.98219 -0.00001 -0.04002 -0.00550 -0.04720 2.93499 D54 0.00477 -0.00064 0.00386 -0.01041 -0.00701 -0.00224 D55 -3.05235 -0.00041 0.02926 0.01347 0.04366 -3.00869 D56 0.41122 0.00041 0.10126 0.03090 0.13170 0.54292 D57 -0.07801 0.00015 -0.01465 0.01838 0.00438 -0.07364 D58 -2.89763 0.00096 0.05736 0.03581 0.09242 -2.80521 D59 -0.38978 -0.00097 -0.09013 -0.05283 -0.14270 -0.53248 D60 1.83819 -0.00261 -0.07542 -0.05409 -0.12915 1.70904 D61 -2.45554 -0.00349 -0.09285 -0.04222 -0.13291 -2.58845 D62 3.05776 0.00002 -0.02133 -0.03495 -0.05648 3.00127 D63 -0.99747 -0.00161 -0.00663 -0.03621 -0.04293 -1.04040 D64 0.99199 -0.00250 -0.02405 -0.02433 -0.04669 0.94529 D65 -1.29439 -0.00004 -0.02548 -0.00841 -0.03013 -1.32453 D66 0.82606 0.00318 -0.02285 0.00293 -0.02129 0.80477 D67 2.86674 0.00088 -0.02395 -0.00647 -0.02866 2.83809 Item Value Threshold Converged? Maximum Force 0.020849 0.000450 NO RMS Force 0.003923 0.000300 NO Maximum Displacement 0.391442 0.001800 NO RMS Displacement 0.111962 0.001200 NO Predicted change in Energy=-1.972161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529713 -2.649692 1.356582 2 6 0 0.851143 -2.148303 0.994269 3 6 0 0.815275 -0.757870 1.085021 4 6 0 -0.595432 -0.363599 1.410520 5 8 0 -1.366287 -1.528599 1.536846 6 1 0 1.702207 -2.802712 1.185889 7 1 0 1.632032 -0.082428 1.349583 8 8 0 -1.149262 0.692290 1.667671 9 8 0 -1.006815 -3.743338 1.597389 10 6 0 -0.320222 -0.791478 -1.405128 11 6 0 1.012826 -0.225548 -1.032040 12 6 0 2.179971 -0.905511 -1.318194 13 6 0 2.154952 -2.317381 -1.326976 14 6 0 0.960623 -2.948221 -1.052228 15 1 0 -0.663769 -0.363453 -2.379860 16 1 0 1.035074 0.870770 -0.882080 17 1 0 3.142615 -0.379773 -1.338514 18 1 0 3.095977 -2.880564 -1.356143 19 1 0 0.929826 -4.047540 -0.926003 20 1 0 -1.040295 -0.439477 -0.629288 21 6 0 -0.334741 -2.307375 -1.423619 22 1 0 -0.715702 -2.720849 -2.397369 23 1 0 -1.023960 -2.664891 -0.631766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513085 0.000000 3 C 2.337034 1.393853 0.000000 4 C 2.287673 2.334741 1.500498 0.000000 5 O 1.410390 2.365464 2.357410 1.402641 0.000000 6 H 2.243662 1.090541 2.231189 3.358404 3.340987 7 H 3.356193 2.236934 1.092386 2.245966 3.334126 8 O 3.413130 3.538935 2.510349 1.219736 2.235299 9 O 1.217241 2.521883 3.534904 3.409808 2.244538 10 C 3.335249 2.995025 2.737028 2.861240 3.208241 11 C 3.736498 2.798046 2.191881 2.927738 3.735947 12 C 4.187956 2.942414 2.767604 3.929683 4.595154 13 C 3.810425 2.667712 3.169312 4.344625 4.606819 14 C 2.848260 2.200001 3.063755 3.894445 3.759407 15 H 4.382449 4.106750 3.787946 3.790996 4.146286 16 H 4.455762 3.559399 2.563253 3.072171 4.168299 17 H 5.089407 3.717582 3.381270 4.640091 5.469707 18 H 4.534072 3.331655 3.958120 5.255097 5.487167 19 H 3.048677 2.701987 3.857365 4.621382 4.205095 20 H 3.014866 3.022178 2.546246 2.089133 2.446343 21 C 2.807973 2.697741 3.164929 3.446530 3.230315 22 H 3.759229 3.779685 4.280679 4.480079 4.162063 23 H 2.048912 2.535126 3.157035 3.106528 2.472090 6 7 8 9 10 6 H 0.000000 7 H 2.726108 0.000000 8 O 4.536301 2.904646 0.000000 9 O 2.897052 4.519644 4.438470 0.000000 10 C 3.853395 3.449997 3.511548 4.266145 0.000000 11 C 3.469328 2.464960 3.578476 4.834014 1.495489 12 C 3.177745 2.845125 4.748911 5.168122 2.504302 13 C 2.599041 3.525965 5.379950 4.536743 2.908775 14 C 2.362263 3.798981 5.010268 3.394627 2.533109 15 H 4.925687 4.388442 4.211034 5.230661 1.118630 16 H 4.268025 2.499053 3.362204 5.622016 2.207595 17 H 3.783916 3.097763 5.348521 6.095150 3.487861 18 H 2.900101 4.158564 6.319082 5.128414 4.004634 19 H 2.570264 4.625311 5.789278 3.195407 3.520528 20 H 4.049823 3.344360 2.562965 3.984307 1.115499 21 C 3.347245 4.063156 4.383778 3.411768 1.516080 22 H 4.323508 5.149055 5.325603 4.133802 2.205316 23 H 3.279459 4.201089 4.071090 2.476383 2.145463 11 12 13 14 15 11 C 0.000000 12 C 1.380747 0.000000 13 C 2.401501 1.412119 0.000000 14 C 2.723248 2.393786 1.378357 0.000000 15 H 2.155599 3.083475 3.587700 3.329006 0.000000 16 H 1.106750 2.157814 3.408279 3.823504 2.579286 17 H 2.157247 1.097040 2.174842 3.382303 3.946293 18 H 3.390232 2.177462 1.097066 2.157934 4.638915 19 H 3.824364 3.404265 2.157582 1.106970 4.269162 20 H 2.103160 3.325943 3.771326 3.236719 1.792221 21 C 2.510632 2.880992 2.491588 1.492173 2.191231 22 H 3.328432 3.583991 3.090175 2.161288 2.358033 23 H 3.202985 3.719109 3.272546 2.048324 2.912420 16 17 18 19 20 16 H 0.000000 17 H 2.492773 0.000000 18 H 4.306340 2.501288 0.000000 19 H 4.919632 4.303384 2.497812 0.000000 20 H 2.467349 4.243030 4.857569 4.121594 0.000000 21 C 3.502894 3.976795 3.478926 2.207923 2.148910 22 H 4.273294 4.635561 3.954562 2.575420 2.904502 23 H 4.099168 4.804332 4.188689 2.411549 2.225475 21 22 23 21 C 0.000000 22 H 1.124402 0.000000 23 H 1.108996 1.793183 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 -1.269539 1.235030 -0.241395 2 6 0 -0.159522 0.615351 -1.061935 3 6 0 -0.384406 -0.760164 -1.076542 4 6 0 -1.570791 -1.032327 -0.199096 5 8 0 -2.047987 0.189618 0.297428 6 1 0 0.299495 1.219679 -1.845115 7 1 0 -0.129889 -1.472329 -1.864799 8 8 0 -2.221371 -2.027598 0.072814 9 8 0 -1.653595 2.372889 -0.042767 10 6 0 0.797019 -0.810873 1.391856 11 6 0 1.308465 -1.443085 0.136779 12 6 0 2.336647 -0.866893 -0.582463 13 6 0 2.462097 0.539617 -0.574019 14 6 0 1.550346 1.269316 0.158181 15 1 0 1.281771 -1.276935 2.285799 16 1 0 1.103481 -2.526025 0.036198 17 1 0 2.916200 -1.459007 -1.301501 18 1 0 3.138508 1.032317 -1.283433 19 1 0 1.539133 2.374005 0.088040 20 1 0 -0.288795 -1.059755 1.450209 21 6 0 0.946511 0.697809 1.397271 22 1 0 1.486927 1.072038 2.309513 23 1 0 -0.064159 1.154049 1.413458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501585 0.8672493 0.6596549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0591141694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.359516106589E-01 A.U. after 16 cycles Convg = 0.7602D-08 -V/T = 0.9992 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 0.016910814 0.012703179 0.004873492 2 6 -0.009966657 -0.008750617 0.028919065 3 6 -0.000833240 -0.005046466 0.002121406 4 6 0.012142805 -0.001498007 0.008406732 5 8 -0.007942064 -0.005257115 0.002841701 6 1 0.002801701 0.000414463 -0.000199676 7 1 0.000872028 -0.000343453 -0.004015472 8 8 -0.000951461 -0.000120674 -0.002491044 9 8 -0.002682980 -0.002142487 -0.001116511 10 6 0.009480285 -0.000704503 0.001566020 11 6 -0.001254719 0.009967307 -0.017948052 12 6 -0.001301715 -0.002463262 0.005991771 13 6 0.000647501 0.005716891 0.004686669 14 6 0.001329092 -0.001199937 -0.023964764 15 1 0.002505119 -0.000866196 -0.003107240 16 1 -0.000343441 -0.002509852 0.000314887 17 1 0.001825445 0.000675858 -0.001733563 18 1 0.002003112 -0.000427134 -0.001342736 19 1 -0.000700490 0.003738863 0.003945445 20 1 -0.011993351 0.003362067 -0.004750188 21 6 0.003772764 -0.005184550 0.000460320 22 1 0.004144730 0.003396084 -0.000330177 23 1 -0.020465278 -0.003460459 -0.003128086 ------------------------------------------------------------------- Cartesian Forces: Max 0.028919065 RMS 0.007445404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018734160 RMS 0.004175647 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.24D-02 DEPred=-1.97D-02 R= 6.28D-01 SS= 1.41D+00 RLast= 9.10D-01 DXNew= 2.4000D+00 2.7305D+00 Trust test= 6.28D-01 RLast= 9.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01252 0.01351 0.01421 0.01670 0.01937 Eigenvalues --- 0.01961 0.02090 0.02180 0.02231 0.02355 Eigenvalues --- 0.02502 0.03009 0.03200 0.03719 0.04101 Eigenvalues --- 0.04442 0.05336 0.05695 0.06185 0.07312 Eigenvalues --- 0.07777 0.08824 0.11452 0.12417 0.13317 Eigenvalues --- 0.13915 0.14606 0.14852 0.15124 0.15611 Eigenvalues --- 0.15829 0.17597 0.18202 0.19952 0.20120 Eigenvalues --- 0.20825 0.20881 0.22163 0.27486 0.30339 Eigenvalues --- 0.31014 0.31785 0.32018 0.33054 0.33561 Eigenvalues --- 0.33641 0.33686 0.33723 0.34454 0.34764 Eigenvalues --- 0.34792 0.37140 0.38641 0.39479 0.42491 Eigenvalues --- 0.45078 0.52321 0.54648 0.55857 0.97005 Eigenvalues --- 1.096271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46170033D-02 EMin= 1.25248285D-02 Quartic linear search produced a step of -0.11148. Iteration 1 RMS(Cart)= 0.07534864 RMS(Int)= 0.00366263 Iteration 2 RMS(Cart)= 0.00607613 RMS(Int)= 0.00067044 Iteration 3 RMS(Cart)= 0.00002590 RMS(Int)= 0.00067034 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067034 Iteration 1 RMS(Cart)= 0.00011754 RMS(Int)= 0.00004057 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00004675 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00004748 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00004769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85932 -0.01257 -0.00198 -0.03070 -0.03224 2.82707 R2 2.66525 -0.00234 -0.00136 -0.01086 -0.01248 2.65277 R3 2.30025 0.00276 -0.00030 -0.00818 -0.00848 2.29177 R4 3.87188 0.01425 -0.04412 0.27535 0.23200 4.10389 R5 2.63400 0.00001 -0.00099 -0.00355 -0.00478 2.62922 R6 2.06082 0.00190 0.00005 0.00234 0.00239 2.06321 R7 4.15740 0.00673 0.00000 0.00000 0.00000 4.15740 R8 2.83553 0.00298 0.00127 -0.01845 -0.01767 2.81786 R9 2.06431 -0.00053 -0.00020 -0.00158 -0.00178 2.06253 R10 4.14205 0.01244 0.00000 0.00000 0.00000 4.14206 R11 2.65061 0.00532 0.00060 -0.00729 -0.00616 2.64445 R12 2.30497 -0.00020 -0.00041 -0.00883 -0.00924 2.29573 R13 3.94789 0.00864 -0.04733 0.26588 0.21739 4.16528 R14 2.82606 -0.00224 -0.00206 -0.00066 -0.00251 2.82356 R15 2.11390 0.00161 -0.00010 0.00287 0.00277 2.11668 R16 2.10799 0.00475 0.00284 -0.00495 -0.00169 2.10630 R17 2.86498 0.00095 -0.00010 -0.01253 -0.01235 2.85263 R18 2.60923 -0.00171 -0.00249 0.01069 0.00830 2.61753 R19 2.09145 -0.00245 0.00045 -0.01009 -0.00963 2.08182 R20 2.66852 -0.00285 0.00349 -0.03713 -0.03382 2.63470 R21 2.07310 0.00196 0.00022 0.00449 0.00471 2.07781 R22 2.60472 0.00350 -0.00172 0.00931 0.00732 2.61203 R23 2.07315 0.00197 0.00028 0.00347 0.00375 2.07690 R24 2.09187 -0.00324 0.00048 -0.01205 -0.01157 2.08030 R25 2.81980 -0.00120 -0.00138 -0.00119 -0.00261 2.81719 R26 2.12481 -0.00237 -0.00025 -0.00286 -0.00312 2.12170 R27 2.09570 0.01873 0.00874 -0.00710 0.00107 2.09677 A1 1.88444 0.00534 0.00249 0.01141 0.01324 1.89767 A2 2.35011 -0.00365 -0.00209 0.00537 0.00329 2.35340 A3 1.56102 0.00164 0.00442 -0.01935 -0.01378 1.54725 A4 2.04474 -0.00182 -0.00237 -0.01209 -0.01381 2.03093 A5 1.55764 -0.00142 0.00259 -0.00039 0.00081 1.55845 A6 1.66169 0.00100 0.00500 -0.02455 -0.01961 1.64209 A7 1.86657 0.00263 0.00001 0.00393 0.00321 1.86978 A8 2.06154 0.00133 0.00252 0.02336 0.02617 2.08771 A9 2.22339 -0.00123 0.00515 -0.00368 0.00136 2.22475 A10 1.87594 -0.00290 -0.00095 -0.00719 -0.01041 1.86553 A11 2.23107 -0.00127 0.00298 -0.02323 -0.01951 2.21155 A12 2.08052 0.00299 -0.00011 0.00393 0.00381 2.08433 A13 1.89440 -0.00032 0.00101 0.01092 0.01140 1.90580 A14 2.34631 0.00301 -0.00029 -0.00132 -0.00160 2.34471 A15 1.54964 0.00584 0.00839 -0.01132 -0.00505 1.54459 A16 2.03810 -0.00258 -0.00197 -0.00364 -0.00617 2.03193 A17 1.51150 0.00177 0.00076 -0.00811 -0.00734 1.50416 A18 1.71187 -0.00794 -0.00090 -0.03453 -0.03384 1.67802 A19 1.89940 -0.00426 -0.00221 -0.01425 -0.01706 1.88234 A20 1.92446 -0.00316 0.00070 -0.01079 -0.00987 1.91460 A21 1.85717 -0.00424 -0.00485 -0.00307 -0.00771 1.84946 A22 1.97138 0.00575 0.00225 0.00778 0.00953 1.98092 A23 1.86194 0.00204 -0.00095 0.03652 0.03510 1.89705 A24 1.94875 -0.00186 0.00250 -0.01753 -0.01443 1.93432 A25 1.89422 0.00127 -0.00041 -0.01024 -0.01051 1.88372 A26 2.11229 -0.00044 0.00601 -0.01530 -0.00862 2.10367 A27 2.01150 0.00066 -0.00254 0.00943 0.00668 2.01819 A28 2.09313 0.00003 -0.00093 0.00764 0.00645 2.09958 A29 2.06995 -0.00069 -0.00119 0.00291 0.00218 2.07213 A30 2.10549 0.00079 0.00172 0.00104 0.00250 2.10799 A31 2.08815 0.00032 0.00041 -0.00109 -0.00096 2.08719 A32 2.06202 0.00064 -0.00005 0.00578 0.00578 2.06780 A33 2.09235 -0.00120 -0.00035 -0.00247 -0.00298 2.08938 A34 2.11016 0.00077 0.00113 0.00013 0.00116 2.11132 A35 2.09595 -0.00023 -0.00120 0.00717 0.00564 2.10159 A36 2.10137 0.00370 0.00769 -0.00411 0.00403 2.10541 A37 2.01610 -0.00201 -0.00326 0.00905 0.00528 2.02138 A38 2.15687 -0.00772 0.00299 -0.07978 -0.07741 2.07946 A39 2.00212 -0.00644 -0.00221 -0.00555 -0.00708 1.99503 A40 1.96220 -0.00100 0.00020 -0.02840 -0.02857 1.93363 A41 1.89609 -0.00126 0.00060 0.00219 0.00131 1.89740 A42 1.93023 0.00167 0.00004 -0.01653 -0.01797 1.91226 A43 1.79604 0.00747 0.00235 0.04443 0.04635 1.84239 A44 1.86424 0.00069 -0.00071 0.01269 0.01320 1.87744 A45 2.14196 -0.00344 0.00932 -0.04825 -0.04181 2.10015 D1 0.08734 -0.00520 -0.01419 -0.05769 -0.07204 0.01530 D2 2.73945 -0.00098 0.00285 -0.01977 -0.01617 2.72328 D3 -2.95304 -0.00359 0.00107 -0.11782 -0.11715 -3.07019 D4 -0.30092 0.00064 0.01811 -0.07990 -0.06128 -0.36220 D5 1.64113 -0.00624 -0.00994 -0.06456 -0.07607 1.56507 D6 -1.98993 -0.00202 0.00710 -0.02664 -0.02020 -2.01013 D7 -0.07330 0.00311 0.01154 0.00035 0.01210 -0.06119 D8 2.98742 0.00161 -0.00075 0.04927 0.04859 3.03600 D9 -1.62955 0.00194 0.00600 0.02103 0.02662 -1.60293 D10 -0.06058 -0.00821 -0.01378 -0.02870 -0.04277 -0.10335 D11 1.82403 -0.00287 -0.01125 -0.01695 -0.02928 1.79475 D12 -2.41359 -0.00480 -0.01304 -0.02992 -0.04360 -2.45719 D13 -0.06528 0.00547 0.01085 0.08861 0.09919 0.03391 D14 2.60791 0.00352 0.01526 0.02999 0.04557 2.65348 D15 -2.65777 -0.00040 -0.00741 0.03570 0.02830 -2.62947 D16 0.01542 -0.00235 -0.00300 -0.02292 -0.02532 -0.00990 D17 0.02271 -0.00382 -0.00419 -0.09171 -0.09593 -0.07321 D18 3.05684 -0.00274 -0.01494 -0.01875 -0.03312 3.02372 D19 -1.47841 -0.00767 -0.00785 -0.07884 -0.08585 -1.56427 D20 -2.69806 -0.00090 -0.00908 -0.03080 -0.03996 -2.73802 D21 0.33607 0.00018 -0.01982 0.04216 0.02284 0.35891 D22 2.08400 -0.00475 -0.01274 -0.01793 -0.02989 2.05411 D23 0.03355 0.00000 -0.00489 0.05363 0.04904 0.08260 D24 -3.02215 -0.00123 0.00355 -0.00465 -0.00118 -3.02333 D25 1.56208 0.00680 0.00419 0.03811 0.04026 1.60234 D26 0.09746 -0.00831 -0.00759 -0.06003 -0.06850 0.02896 D27 -1.79892 -0.00750 -0.00815 -0.07212 -0.08066 -1.87958 D28 2.44964 -0.00509 -0.00625 -0.06723 -0.07393 2.37571 D29 -1.68166 0.00011 -0.01804 0.04565 0.02757 -1.65409 D30 1.07650 0.00084 -0.01048 0.05255 0.04185 1.11834 D31 2.58879 0.00162 -0.01467 0.00973 -0.00455 2.58424 D32 -0.93624 0.00235 -0.00711 0.01663 0.00973 -0.92651 D33 0.51221 -0.00048 -0.01229 0.01983 0.00793 0.52014 D34 -3.01282 0.00025 -0.00473 0.02674 0.02221 -2.99061 D35 -0.71517 -0.00647 -0.00543 0.00351 -0.00292 -0.71809 D36 -2.76977 -0.00172 -0.00350 -0.00043 -0.00492 -2.77469 D37 1.41122 -0.00136 -0.00570 0.00533 -0.00173 1.40949 D38 0.01439 -0.00271 -0.00253 -0.01586 -0.01851 -0.00413 D39 -2.21098 0.00146 -0.00088 0.03768 0.03623 -2.17474 D40 2.01278 0.00202 -0.00051 0.03764 0.03615 2.04892 D41 2.19512 -0.00393 0.00239 -0.03814 -0.03571 2.15942 D42 -0.03024 0.00024 0.00404 0.01540 0.01904 -0.01120 D43 -2.08967 0.00080 0.00441 0.01536 0.01895 -2.07072 D44 -2.04059 -0.00173 0.00242 -0.01003 -0.00774 -2.04833 D45 2.01723 0.00244 0.00407 0.04352 0.04701 2.06424 D46 -0.04220 0.00300 0.00444 0.04348 0.04692 0.00472 D47 -0.54744 0.00315 0.01521 -0.01505 -0.00004 -0.54748 D48 2.80627 0.00083 0.00942 -0.03018 -0.02092 2.78535 D49 2.99525 0.00226 0.00749 -0.02233 -0.01482 2.98043 D50 0.06577 -0.00006 0.00170 -0.03746 -0.03570 0.03008 D51 0.00336 0.00008 -0.00059 0.00611 0.00543 0.00879 D52 -2.93387 -0.00113 -0.00507 -0.01249 -0.01743 -2.95131 D53 2.93499 0.00244 0.00526 0.02135 0.02648 2.96147 D54 -0.00224 0.00122 0.00078 0.00275 0.00362 0.00138 D55 -3.00869 0.00198 -0.00487 0.03781 0.03329 -2.97541 D56 0.54292 -0.00166 -0.01468 0.00177 -0.01261 0.53031 D57 -0.07364 0.00297 -0.00049 0.05630 0.05595 -0.01769 D58 -2.80521 -0.00068 -0.01030 0.02026 0.01005 -2.79516 D59 -0.53248 0.00439 0.01591 0.00642 0.02199 -0.51049 D60 1.70904 -0.00096 0.01440 -0.05232 -0.03756 1.67148 D61 -2.58845 0.00435 0.01482 -0.02192 -0.00630 -2.59475 D62 3.00127 0.00058 0.00630 -0.02780 -0.02199 2.97928 D63 -1.04040 -0.00477 0.00479 -0.08654 -0.08155 -1.12194 D64 0.94529 0.00055 0.00521 -0.05614 -0.05028 0.89501 D65 -1.32453 -0.00293 0.00336 -0.06112 -0.05792 -1.38245 D66 0.80477 -0.00696 0.00237 -0.04247 -0.03949 0.76528 D67 2.83809 -0.00143 0.00319 -0.03577 -0.03213 2.80596 Item Value Threshold Converged? Maximum Force 0.018601 0.000450 NO RMS Force 0.004014 0.000300 NO Maximum Displacement 0.287180 0.001800 NO RMS Displacement 0.077490 0.001200 NO Predicted change in Energy=-9.711558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564171 -2.656086 1.426201 2 6 0 0.826790 -2.247391 1.057044 3 6 0 0.851959 -0.856540 1.030906 4 6 0 -0.507460 -0.391145 1.429530 5 8 0 -1.344180 -1.500891 1.592724 6 1 0 1.659796 -2.923031 1.261118 7 1 0 1.715021 -0.215904 1.220537 8 8 0 -0.997293 0.694809 1.667478 9 8 0 -1.114185 -3.713902 1.648195 10 6 0 -0.345012 -0.795799 -1.452056 11 6 0 0.959881 -0.186846 -1.053371 12 6 0 2.150672 -0.849378 -1.301722 13 6 0 2.157260 -2.243517 -1.288122 14 6 0 0.970226 -2.905754 -1.037230 15 1 0 -0.650550 -0.408952 -2.457845 16 1 0 0.951392 0.905032 -0.907196 17 1 0 3.104012 -0.302207 -1.328504 18 1 0 3.114162 -2.783913 -1.302944 19 1 0 0.964421 -3.992876 -0.864043 20 1 0 -1.087923 -0.451135 -0.695988 21 6 0 -0.334018 -2.305241 -1.438215 22 1 0 -0.645781 -2.715180 -2.435876 23 1 0 -1.068696 -2.659695 -0.686060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496022 0.000000 3 C 2.323800 1.391325 0.000000 4 C 2.265653 2.316165 1.491145 0.000000 5 O 1.403787 2.357399 2.356661 1.399381 0.000000 6 H 2.246006 1.091803 2.230691 3.337036 3.340108 7 H 3.345370 2.223201 1.091444 2.239154 3.338926 8 O 3.387374 3.515175 2.496325 1.214847 2.224189 9 O 1.212754 2.503498 3.522966 3.384766 2.225622 10 C 3.434103 3.126631 2.757087 2.914390 3.281184 11 C 3.816825 2.952526 2.191882 2.891302 3.746629 12 C 4.251603 3.044812 2.669805 3.838669 4.584351 13 C 3.865741 2.696288 3.000902 4.232925 4.594655 14 C 2.912937 2.199999 2.913838 3.819911 3.774490 15 H 4.488083 4.232829 3.824821 3.890049 4.252124 16 H 4.519207 3.716387 2.620927 3.044440 4.160254 17 H 5.156037 3.828879 3.308451 4.545041 5.454982 18 H 4.581999 3.330085 3.778782 5.129123 5.468807 19 H 3.060853 2.599276 3.666072 4.516567 4.192294 20 H 3.104805 3.156863 2.628623 2.204170 2.530979 21 C 2.894986 2.752661 3.098684 3.452218 3.294541 22 H 3.863392 3.819396 4.209080 4.512388 4.265194 23 H 2.171683 2.607926 3.144560 3.152305 2.571299 6 7 8 9 10 6 H 0.000000 7 H 2.707994 0.000000 8 O 4.507108 2.895825 0.000000 9 O 2.910375 4.519214 4.410303 0.000000 10 C 3.988193 3.423852 3.518362 4.326489 0.000000 11 C 3.651499 2.396192 3.465669 4.903094 1.494162 12 C 3.333038 2.636829 4.594600 5.250410 2.500782 13 C 2.684741 3.255789 5.226906 4.635337 2.895536 14 C 2.399626 3.589919 4.914329 3.494193 2.520683 15 H 5.048661 4.377635 4.284485 5.291240 1.120097 16 H 4.456173 2.523266 3.235817 5.668437 2.206889 17 H 3.957350 2.904196 5.175969 6.188181 3.486354 18 H 2.951093 3.862671 6.150527 5.239564 3.992583 19 H 2.478795 4.378857 5.677263 3.272579 3.504522 20 H 4.182163 3.403659 2.628189 4.017653 1.114606 21 C 3.412237 3.953841 4.368703 3.481224 1.509546 22 H 4.361955 5.018877 5.346878 4.230424 2.177703 23 H 3.362368 4.166090 4.098407 2.561674 2.141162 11 12 13 14 15 11 C 0.000000 12 C 1.385139 0.000000 13 C 2.391385 1.394221 0.000000 14 C 2.718975 2.385810 1.382228 0.000000 15 H 2.148341 3.062261 3.552138 3.298346 0.000000 16 H 1.101651 2.161452 3.393020 3.813050 2.587911 17 H 2.164787 1.099532 2.160244 3.378807 3.922186 18 H 3.383485 2.161190 1.099049 2.163772 4.598619 19 H 3.810739 3.388264 2.159390 1.100846 4.241798 20 H 2.095488 3.318736 3.754260 3.221424 1.815823 21 C 2.511947 2.883029 2.496559 1.490791 2.176178 22 H 3.298780 3.547912 3.065428 2.145696 2.306338 23 H 3.219476 3.744411 3.307941 2.083523 2.894808 16 17 18 19 20 16 H 0.000000 17 H 2.503737 0.000000 18 H 4.294474 2.481858 0.000000 19 H 4.898115 4.291225 2.505117 0.000000 20 H 2.458171 4.242001 4.844354 4.096863 0.000000 21 C 3.498587 3.980481 3.483873 2.205386 2.134709 22 H 4.241905 4.594525 3.927522 2.587647 2.889394 23 H 4.103283 4.835491 4.229926 2.437748 2.208666 21 22 23 21 C 0.000000 22 H 1.122753 0.000000 23 H 1.109561 1.801053 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 -1.446352 1.127260 -0.225211 2 6 0 -0.292423 0.693800 -1.072940 3 6 0 -0.266577 -0.697091 -1.049784 4 6 0 -1.430284 -1.138333 -0.228441 5 8 0 -2.072054 -0.013511 0.301816 6 1 0 0.073393 1.351816 -1.863654 7 1 0 0.119557 -1.355574 -1.829882 8 8 0 -1.930046 -2.215971 0.026096 9 8 0 -1.955385 2.194217 0.045457 10 6 0 0.924672 -0.719301 1.436570 11 6 0 1.423686 -1.355997 0.180337 12 6 0 2.366182 -0.715292 -0.606942 13 6 0 2.369984 0.678345 -0.647126 14 6 0 1.437645 1.362043 0.110408 15 1 0 1.516528 -1.093960 2.310615 16 1 0 1.296149 -2.448376 0.116470 17 1 0 2.978402 -1.280764 -1.324157 18 1 0 2.983129 1.200070 -1.395300 19 1 0 1.306800 2.447992 -0.013916 20 1 0 -0.132303 -1.054039 1.551026 21 6 0 0.931890 0.789528 1.390601 22 1 0 1.519401 1.211561 2.249258 23 1 0 -0.111719 1.153624 1.487760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2474590 0.8652399 0.6629729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0476276084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.444672389904E-01 A.U. after 16 cycles Convg = 0.3408D-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 0.013100137 0.006874451 0.000813397 2 6 0.001530341 -0.007114352 0.007048256 3 6 0.004451676 0.005632588 0.013394965 4 6 0.008248161 0.000431779 -0.001524484 5 8 -0.009004538 -0.002124671 0.004088367 6 1 0.000936974 -0.000032999 -0.000934177 7 1 0.001633830 0.000748727 -0.000874132 8 8 -0.005510527 0.012159083 0.001476148 9 8 -0.007209818 -0.014638504 0.001677672 10 6 0.008618474 0.005232177 0.004066590 11 6 0.000540641 0.000918816 -0.014913558 12 6 -0.000483521 0.013430970 0.002843497 13 6 0.000727670 -0.011629077 0.002092591 14 6 0.000673174 -0.003049128 -0.012478870 15 1 0.000852022 0.000626117 -0.000904317 16 1 -0.000366135 -0.000039234 0.001732075 17 1 0.000487238 0.001022870 -0.000659875 18 1 0.000719165 -0.001042872 -0.000708192 19 1 -0.000457372 -0.000804601 0.000679183 20 1 -0.012437906 0.005041522 -0.003439112 21 6 0.006357644 -0.007243414 -0.001673588 22 1 0.001779410 0.000292542 -0.000794722 23 1 -0.015186741 -0.004692790 -0.001007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015186741 RMS 0.006106162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016345263 RMS 0.003502865 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.52D-03 DEPred=-9.71D-03 R= 8.77D-01 SS= 1.41D+00 RLast= 5.01D-01 DXNew= 4.0363D+00 1.5031D+00 Trust test= 8.77D-01 RLast= 5.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01310 0.01473 0.01566 0.01650 0.02003 Eigenvalues --- 0.02061 0.02084 0.02161 0.02208 0.02335 Eigenvalues --- 0.02471 0.03146 0.03229 0.03859 0.03936 Eigenvalues --- 0.04320 0.05601 0.05768 0.06157 0.07319 Eigenvalues --- 0.07793 0.08703 0.11230 0.11992 0.12991 Eigenvalues --- 0.14012 0.14723 0.14962 0.15102 0.15690 Eigenvalues --- 0.15925 0.17472 0.18354 0.19935 0.20494 Eigenvalues --- 0.20828 0.20889 0.22076 0.27546 0.30115 Eigenvalues --- 0.31005 0.31811 0.32478 0.33409 0.33550 Eigenvalues --- 0.33662 0.33681 0.33796 0.34063 0.34764 Eigenvalues --- 0.34844 0.36603 0.37176 0.40986 0.42350 Eigenvalues --- 0.44889 0.52259 0.55433 0.56553 0.96999 Eigenvalues --- 1.134411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71720253D-03 EMin= 1.30964300D-02 Quartic linear search produced a step of 0.09489. Iteration 1 RMS(Cart)= 0.03493588 RMS(Int)= 0.00071189 Iteration 2 RMS(Cart)= 0.00113717 RMS(Int)= 0.00024452 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00024452 Iteration 1 RMS(Cart)= 0.00011565 RMS(Int)= 0.00003850 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00004214 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00004428 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004495 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82707 0.00363 -0.00306 -0.00219 -0.00529 2.82178 R2 2.65277 0.00928 -0.00118 0.01220 0.01110 2.66388 R3 2.29177 0.01635 -0.00080 0.01022 0.00941 2.30118 R4 4.10389 0.00683 0.02202 0.12521 0.14783 4.25172 R5 2.62922 0.01092 -0.00045 0.01997 0.01934 2.64856 R6 2.06321 0.00056 0.00023 0.00248 0.00271 2.06591 R7 4.15740 0.00791 0.00000 0.00000 0.00000 4.15740 R8 2.81786 0.00498 -0.00168 0.01239 0.01054 2.82840 R9 2.06253 0.00158 -0.00017 0.00367 0.00350 2.06603 R10 4.14206 0.00680 0.00000 0.00000 0.00000 4.14206 R11 2.64445 0.01066 -0.00058 0.01865 0.01819 2.66264 R12 2.29573 0.01338 -0.00088 0.00836 0.00749 2.30322 R13 4.16528 0.00622 0.02063 0.12304 0.14342 4.30869 R14 2.82356 -0.00150 -0.00024 -0.00829 -0.00842 2.81513 R15 2.11668 0.00080 0.00026 0.00249 0.00276 2.11943 R16 2.10630 0.00851 -0.00016 0.01290 0.01278 2.11908 R17 2.85263 0.01068 -0.00117 0.02578 0.02463 2.87726 R18 2.61753 -0.00083 0.00079 0.00186 0.00278 2.62031 R19 2.08182 0.00019 -0.00091 -0.00187 -0.00279 2.07903 R20 2.63470 0.01364 -0.00321 0.02891 0.02572 2.66042 R21 2.07781 0.00095 0.00045 0.00442 0.00487 2.08268 R22 2.61203 0.00151 0.00069 0.00823 0.00882 2.62085 R23 2.07690 0.00115 0.00036 0.00482 0.00517 2.08207 R24 2.08030 0.00090 -0.00110 -0.00040 -0.00150 2.07880 R25 2.81719 0.00043 -0.00025 -0.00127 -0.00168 2.81551 R26 2.12170 0.00011 -0.00030 -0.00003 -0.00032 2.12137 R27 2.09677 0.01104 0.00010 0.02238 0.02270 2.11947 A1 1.89767 -0.00027 0.00126 0.00534 0.00633 1.90400 A2 2.35340 -0.00016 0.00031 -0.00085 -0.00043 2.35298 A3 1.54725 0.00448 -0.00131 0.03004 0.02910 1.57635 A4 2.03093 0.00041 -0.00131 -0.00420 -0.00549 2.02544 A5 1.55845 -0.00102 0.00008 -0.00221 -0.00272 1.55574 A6 1.64209 -0.00305 -0.00186 -0.03143 -0.03319 1.60890 A7 1.86978 0.00033 0.00030 -0.00128 -0.00095 1.86883 A8 2.08771 0.00052 0.00248 0.00456 0.00688 2.09460 A9 2.22475 -0.00081 0.00013 -0.01095 -0.01080 2.21395 A10 1.86553 0.00113 -0.00099 0.00296 0.00157 1.86711 A11 2.21155 -0.00033 -0.00185 -0.00522 -0.00694 2.20461 A12 2.08433 0.00033 0.00036 0.00867 0.00910 2.09343 A13 1.90580 -0.00171 0.00108 -0.00467 -0.00370 1.90210 A14 2.34471 0.00020 -0.00015 0.00377 0.00351 2.34822 A15 1.54459 0.00342 -0.00048 0.03267 0.03209 1.57669 A16 2.03193 0.00145 -0.00059 0.00035 -0.00020 2.03173 A17 1.50416 -0.00057 -0.00070 0.00262 0.00160 1.50576 A18 1.67802 -0.00163 -0.00321 -0.02171 -0.02471 1.65331 A19 1.88234 0.00076 -0.00162 0.00080 -0.00109 1.88124 A20 1.91460 -0.00112 -0.00094 -0.01875 -0.01957 1.89503 A21 1.84946 0.00087 -0.00073 0.00510 0.00453 1.85399 A22 1.98092 0.00062 0.00090 0.00988 0.01053 1.99145 A23 1.89705 -0.00075 0.00333 0.00362 0.00689 1.90394 A24 1.93432 -0.00062 -0.00137 -0.00743 -0.00866 1.92565 A25 1.88372 0.00105 -0.00100 0.00867 0.00736 1.89107 A26 2.10367 0.00161 -0.00082 0.00285 0.00194 2.10561 A27 2.01819 -0.00059 0.00063 0.00136 0.00187 2.02005 A28 2.09958 -0.00055 0.00061 0.00391 0.00440 2.10398 A29 2.07213 -0.00057 0.00021 -0.00346 -0.00321 2.06892 A30 2.10799 -0.00024 0.00024 -0.00143 -0.00138 2.10661 A31 2.08719 0.00100 -0.00009 0.00896 0.00869 2.09588 A32 2.06780 -0.00051 0.00055 0.00134 0.00172 2.06952 A33 2.08938 0.00090 -0.00028 0.00517 0.00484 2.09421 A34 2.11132 -0.00023 0.00011 -0.00337 -0.00330 2.10802 A35 2.10159 0.00016 0.00054 0.00356 0.00400 2.10559 A36 2.10541 0.00051 0.00038 0.00582 0.00619 2.11160 A37 2.02138 -0.00039 0.00050 -0.00278 -0.00253 2.01886 A38 2.07946 -0.00392 -0.00735 -0.06213 -0.06915 2.01032 A39 1.99503 -0.00015 -0.00067 -0.00726 -0.00777 1.98726 A40 1.93363 -0.00045 -0.00271 -0.00916 -0.01189 1.92174 A41 1.89740 0.00076 0.00012 -0.00159 -0.00235 1.89505 A42 1.91226 -0.00087 -0.00171 -0.01532 -0.01800 1.89426 A43 1.84239 0.00062 0.00440 0.02079 0.02566 1.86805 A44 1.87744 0.00019 0.00125 0.01577 0.01748 1.89492 A45 2.10015 -0.00580 -0.00397 -0.06872 -0.07261 2.02755 D1 0.01530 0.00001 -0.00684 0.00172 -0.00548 0.00982 D2 2.72328 -0.00014 -0.00153 -0.01681 -0.01840 2.70488 D3 -3.07019 0.00060 -0.01112 -0.00507 -0.01636 -3.08655 D4 -0.36220 0.00046 -0.00582 -0.02361 -0.02928 -0.39148 D5 1.56507 0.00046 -0.00722 0.00943 0.00153 1.56660 D6 -2.01013 0.00031 -0.00192 -0.00911 -0.01139 -2.02152 D7 -0.06119 0.00163 0.00115 0.02059 0.02201 -0.03918 D8 3.03600 0.00114 0.00461 0.02602 0.03070 3.06670 D9 -1.60293 -0.00276 0.00253 -0.01027 -0.00770 -1.61064 D10 -0.10335 0.00102 -0.00406 0.01496 0.01080 -0.09255 D11 1.79475 0.00068 -0.00278 0.01973 0.01666 1.81141 D12 -2.45719 0.00095 -0.00414 0.01468 0.01063 -2.44656 D13 0.03391 -0.00146 0.00941 -0.02172 -0.01213 0.02178 D14 2.65348 0.00095 0.00432 -0.00595 -0.00143 2.65205 D15 -2.62947 -0.00177 0.00269 -0.00666 -0.00411 -2.63358 D16 -0.00990 0.00064 -0.00240 0.00912 0.00658 -0.00331 D17 -0.07321 0.00264 -0.00910 0.03573 0.02645 -0.04676 D18 3.02372 0.00085 -0.00314 0.01922 0.01612 3.03984 D19 -1.56427 0.00195 -0.00815 0.02123 0.01347 -1.55080 D20 -2.73802 0.00071 -0.00379 0.02610 0.02209 -2.71594 D21 0.35891 -0.00108 0.00217 0.00959 0.01176 0.37066 D22 2.05411 0.00001 -0.00284 0.01160 0.00910 2.06321 D23 0.08260 -0.00262 0.00465 -0.03463 -0.02992 0.05268 D24 -3.02333 -0.00117 -0.00011 -0.02158 -0.02183 -3.04516 D25 1.60234 0.00096 0.00382 0.00139 0.00498 1.60732 D26 0.02896 0.00011 -0.00650 -0.00130 -0.00732 0.02164 D27 -1.87958 0.00207 -0.00765 0.00613 -0.00120 -1.88079 D28 2.37571 0.00063 -0.00702 0.00509 -0.00178 2.37393 D29 -1.65409 -0.00010 0.00262 0.01417 0.01690 -1.63719 D30 1.11834 0.00110 0.00397 0.03827 0.04222 1.16056 D31 2.58424 0.00087 -0.00043 0.01658 0.01621 2.60045 D32 -0.92651 0.00207 0.00092 0.04068 0.04154 -0.88498 D33 0.52014 -0.00132 0.00075 -0.00286 -0.00188 0.51826 D34 -2.99061 -0.00012 0.00211 0.02124 0.02344 -2.96717 D35 -0.71809 0.00014 -0.00028 0.00429 0.00416 -0.71393 D36 -2.77469 0.00135 -0.00047 0.02167 0.02117 -2.75351 D37 1.40949 0.00192 -0.00016 0.02348 0.02331 1.43279 D38 -0.00413 0.00032 -0.00176 -0.00814 -0.01008 -0.01421 D39 -2.17474 0.00196 0.00344 0.02536 0.02870 -2.14604 D40 2.04892 0.00153 0.00343 0.01247 0.01580 2.06472 D41 2.15942 -0.00118 -0.00339 -0.03134 -0.03482 2.12460 D42 -0.01120 0.00046 0.00181 0.00217 0.00397 -0.00723 D43 -2.07072 0.00003 0.00180 -0.01073 -0.00894 -2.07965 D44 -2.04833 -0.00181 -0.00073 -0.02592 -0.02698 -2.07532 D45 2.06424 -0.00017 0.00446 0.00759 0.01180 2.07604 D46 0.00472 -0.00060 0.00445 -0.00531 -0.00110 0.00362 D47 -0.54748 0.00171 0.00000 0.01262 0.01247 -0.53501 D48 2.78535 0.00041 -0.00199 -0.01259 -0.01464 2.77071 D49 2.98043 0.00043 -0.00141 -0.01205 -0.01351 2.96693 D50 0.03008 -0.00086 -0.00339 -0.03726 -0.04062 -0.01054 D51 0.00879 -0.00028 0.00052 -0.00484 -0.00445 0.00433 D52 -2.95131 -0.00125 -0.00165 -0.02371 -0.02539 -2.97669 D53 2.96147 0.00086 0.00251 0.01892 0.02137 2.98284 D54 0.00138 -0.00011 0.00034 0.00004 0.00044 0.00181 D55 -2.97541 -0.00071 0.00316 0.01357 0.01705 -2.95836 D56 0.53031 -0.00153 -0.00120 -0.00700 -0.00805 0.52226 D57 -0.01769 0.00039 0.00531 0.03363 0.03904 0.02135 D58 -2.79516 -0.00043 0.00095 0.01306 0.01394 -2.78121 D59 -0.51049 0.00129 0.00209 0.01438 0.01633 -0.49416 D60 1.67148 -0.00012 -0.00356 -0.01551 -0.01872 1.65275 D61 -2.59475 0.00002 -0.00060 0.00648 0.00636 -2.58839 D62 2.97928 0.00041 -0.00209 -0.00645 -0.00878 2.97050 D63 -1.12194 -0.00100 -0.00774 -0.03634 -0.04383 -1.16578 D64 0.89501 -0.00087 -0.00477 -0.01436 -0.01875 0.87627 D65 -1.38245 -0.00024 -0.00550 -0.02135 -0.02622 -1.40867 D66 0.76528 0.00036 -0.00375 -0.01871 -0.02163 0.74365 D67 2.80596 -0.00024 -0.00305 -0.01856 -0.02070 2.78526 Item Value Threshold Converged? Maximum Force 0.016345 0.000450 NO RMS Force 0.003407 0.000300 NO Maximum Displacement 0.117937 0.001800 NO RMS Displacement 0.035254 0.001200 NO Predicted change in Energy=-3.157031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532613 -2.656434 1.436759 2 6 0 0.856309 -2.258958 1.059111 3 6 0 0.891436 -0.858037 1.035507 4 6 0 -0.471076 -0.380003 1.429490 5 8 0 -1.310549 -1.495352 1.620758 6 1 0 1.692691 -2.932409 1.264273 7 1 0 1.765809 -0.229032 1.222930 8 8 0 -0.961754 0.712735 1.654551 9 8 0 -1.094781 -3.715802 1.647910 10 6 0 -0.361185 -0.797228 -1.476684 11 6 0 0.925396 -0.180202 -1.048656 12 6 0 2.128727 -0.835539 -1.261287 13 6 0 2.138451 -2.243320 -1.253806 14 6 0 0.943498 -2.913821 -1.039353 15 1 0 -0.615713 -0.418452 -2.501199 16 1 0 0.902371 0.907390 -0.884334 17 1 0 3.078411 -0.276580 -1.278823 18 1 0 3.096420 -2.787496 -1.263758 19 1 0 0.934320 -3.998374 -0.855557 20 1 0 -1.137099 -0.439732 -0.750311 21 6 0 -0.355906 -2.319726 -1.461741 22 1 0 -0.615733 -2.716564 -2.479187 23 1 0 -1.131105 -2.672604 -0.732032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493221 0.000000 3 C 2.328766 1.401560 0.000000 4 C 2.277274 2.330150 1.496722 0.000000 5 O 1.409664 2.365125 2.365889 1.409007 0.000000 6 H 2.248975 1.093235 2.235478 3.350217 3.348382 7 H 3.349738 2.230387 1.093299 2.251469 3.350494 8 O 3.403366 3.534241 2.506961 1.218809 2.235722 9 O 1.217734 2.505161 3.533683 3.400628 2.231074 10 C 3.460373 3.170047 2.807821 2.938026 3.314033 11 C 3.799316 2.961195 2.191882 2.851536 3.722209 12 C 4.204502 3.004898 2.608956 3.769186 4.535433 13 C 3.813710 2.644564 2.952119 4.181107 4.551722 14 C 2.894181 2.199999 2.921301 3.810044 3.764170 15 H 4.530230 4.269674 3.869499 3.933537 4.316600 16 H 4.488596 3.715489 2.608187 2.982871 4.116512 17 H 5.106621 3.785959 3.236830 4.465927 5.399624 18 H 4.525467 3.270042 3.724431 5.077069 5.423233 19 H 3.034371 2.587974 3.666017 4.504351 4.175727 20 H 3.172136 3.249194 2.734791 2.280062 2.601228 21 C 2.923336 2.797829 3.150975 3.483533 3.330575 22 H 3.917290 3.859516 4.251912 4.556116 4.334014 23 H 2.249913 2.707233 3.241531 3.219290 2.636995 6 7 8 9 10 6 H 0.000000 7 H 2.704682 0.000000 8 O 4.526088 2.917673 0.000000 9 O 2.920766 4.530027 4.430540 0.000000 10 C 4.036118 3.483513 3.527790 4.338124 0.000000 11 C 3.676007 2.422557 3.415552 4.883958 1.489705 12 C 3.311412 2.582807 4.522204 5.210599 2.499505 13 C 2.648447 3.214100 5.177651 4.587150 2.896383 14 C 2.422464 3.605858 4.902960 3.466862 2.524564 15 H 5.082075 4.424553 4.320832 5.321384 1.121556 16 H 4.470478 2.545101 3.155755 5.636912 2.202993 17 H 3.929502 2.825589 5.089828 6.148946 3.484400 18 H 2.895238 3.807872 6.102207 5.187073 3.995190 19 H 2.491002 4.383996 5.664829 3.234879 3.508770 20 H 4.275476 3.516383 2.672506 4.060282 1.121367 21 C 3.464575 4.010004 4.390233 3.487820 1.522581 22 H 4.403283 5.056207 5.382157 4.273277 2.180289 23 H 3.467933 4.264391 4.145477 2.598789 2.159703 11 12 13 14 15 11 C 0.000000 12 C 1.386609 0.000000 13 C 2.402092 1.407834 0.000000 14 C 2.733695 2.402765 1.386894 0.000000 15 H 2.131118 3.040279 3.531508 3.285574 0.000000 16 H 1.100177 2.164219 3.404611 3.824576 2.583930 17 H 2.167427 1.102108 2.179957 3.401506 3.893698 18 H 3.399647 2.178663 1.101786 2.168269 4.574228 19 H 3.823062 3.405106 2.165352 1.100054 4.233979 20 H 2.100060 3.329171 3.773018 3.245543 1.826994 21 C 2.527833 2.901103 2.504175 1.489903 2.182388 22 H 3.294637 3.543105 3.051401 2.131486 2.298217 23 H 3.246770 3.779077 3.338642 2.111069 2.911491 16 17 18 19 20 16 H 0.000000 17 H 2.508497 0.000000 18 H 4.313931 2.511026 0.000000 19 H 4.905953 4.316020 2.511480 0.000000 20 H 2.447885 4.251643 4.868091 4.118954 0.000000 21 C 3.511544 4.000305 3.489494 2.202271 2.156565 22 H 4.240430 4.587057 3.906710 2.584932 2.905994 23 H 4.120022 4.874416 4.262383 2.457419 2.232955 21 22 23 21 C 0.000000 22 H 1.122581 0.000000 23 H 1.121575 1.822112 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 -1.439339 1.128397 -0.229762 2 6 0 -0.293883 0.702834 -1.087980 3 6 0 -0.264386 -0.698299 -1.069893 4 6 0 -1.413268 -1.148718 -0.222915 5 8 0 -2.069673 -0.016354 0.298799 6 1 0 0.060688 1.355784 -1.889914 7 1 0 0.117545 -1.348154 -1.861801 8 8 0 -1.899809 -2.231894 0.051861 9 8 0 -1.942234 2.198432 0.061784 10 6 0 0.955798 -0.711685 1.458907 11 6 0 1.399713 -1.360650 0.193599 12 6 0 2.309112 -0.730810 -0.642450 13 6 0 2.319861 0.676300 -0.686289 14 6 0 1.424239 1.371725 0.112286 15 1 0 1.607535 -1.076762 2.295474 16 1 0 1.247375 -2.448688 0.135660 17 1 0 2.899767 -1.310747 -1.370077 18 1 0 2.917985 1.198946 -1.449847 19 1 0 1.281505 2.454763 -0.017231 20 1 0 -0.096176 -1.057298 1.636009 21 6 0 0.958798 0.810153 1.411445 22 1 0 1.607606 1.220536 2.230482 23 1 0 -0.089970 1.174672 1.570008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246761 0.8736627 0.6692126 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4789741239 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.480817266524E-01 A.U. after 14 cycles Convg = 0.9545D-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 0.005517462 0.004066327 0.001813040 2 6 -0.001423065 0.004016953 0.007769588 3 6 -0.003606253 -0.001512852 0.013675833 4 6 0.006081832 -0.003093007 0.001395245 5 8 0.000798360 0.000898168 0.000154694 6 1 -0.000394826 0.000448537 -0.001434628 7 1 -0.000445589 0.000036852 -0.001052785 8 8 -0.001570291 0.002134290 -0.001178776 9 8 -0.002413018 -0.004901064 -0.000163584 10 6 0.003569299 -0.001348856 0.005840337 11 6 0.005927282 -0.003542469 -0.010628108 12 6 -0.000955260 -0.000611403 -0.001083554 13 6 -0.002383752 -0.000325793 -0.001038543 14 6 0.005186114 0.002484842 -0.008490824 15 1 -0.000614999 0.000051623 0.000081797 16 1 -0.000120141 0.001109265 0.001006708 17 1 -0.001179276 -0.001383251 0.000320254 18 1 -0.001249501 0.001092478 0.000162495 19 1 0.000171915 -0.001374527 -0.000071360 20 1 -0.008187003 0.002225821 -0.005083962 21 6 0.004620179 0.001856061 0.002870657 22 1 -0.000298879 -0.000038033 0.000253436 23 1 -0.007030589 -0.002289960 -0.005117961 ------------------------------------------------------------------- Cartesian Forces: Max 0.013675833 RMS 0.003748480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009218240 RMS 0.001787852 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.61D-03 DEPred=-3.16D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 4.0363D+00 8.9129D-01 Trust test= 1.14D+00 RLast= 2.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.01380 0.01604 0.01636 0.01964 Eigenvalues --- 0.02079 0.02092 0.02113 0.02174 0.02322 Eigenvalues --- 0.02544 0.03157 0.03249 0.03690 0.03961 Eigenvalues --- 0.04462 0.05441 0.05748 0.06134 0.07262 Eigenvalues --- 0.07975 0.08524 0.11481 0.11816 0.12786 Eigenvalues --- 0.13680 0.14287 0.15029 0.15166 0.15759 Eigenvalues --- 0.16005 0.17561 0.18452 0.20050 0.20567 Eigenvalues --- 0.20788 0.20902 0.22011 0.27381 0.30325 Eigenvalues --- 0.31006 0.31752 0.32418 0.32916 0.33569 Eigenvalues --- 0.33632 0.33686 0.33836 0.34651 0.34802 Eigenvalues --- 0.34889 0.36920 0.37256 0.42298 0.43595 Eigenvalues --- 0.45823 0.52407 0.54640 0.63230 0.97026 Eigenvalues --- 1.113991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.47192298D-03 EMin= 1.19749166D-02 Quartic linear search produced a step of 0.33220. Iteration 1 RMS(Cart)= 0.03136650 RMS(Int)= 0.00088799 Iteration 2 RMS(Cart)= 0.00120972 RMS(Int)= 0.00035265 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00035265 Iteration 1 RMS(Cart)= 0.00011549 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00003333 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00003488 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00003537 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82178 -0.00098 -0.00176 -0.00964 -0.01161 2.81017 R2 2.66388 0.00097 0.00369 0.00411 0.00785 2.67173 R3 2.30118 0.00535 0.00313 0.00685 0.00998 2.31117 R4 4.25172 0.00276 0.04911 0.13220 0.18197 4.43369 R5 2.64856 -0.00065 0.00643 0.00504 0.01118 2.65974 R6 2.06591 -0.00085 0.00090 -0.00157 -0.00067 2.06524 R7 4.15740 0.00922 0.00000 0.00000 0.00000 4.15740 R8 2.82840 -0.00495 0.00350 -0.01452 -0.01117 2.81723 R9 2.06603 -0.00052 0.00116 -0.00126 -0.00009 2.06594 R10 4.14206 0.00727 0.00000 0.00000 0.00000 4.14206 R11 2.66264 -0.00050 0.00604 0.00201 0.00810 2.67073 R12 2.30322 0.00233 0.00249 0.00329 0.00578 2.30900 R13 4.30869 0.00316 0.04764 0.12855 0.17632 4.48502 R14 2.81513 0.00140 -0.00280 0.00465 0.00199 2.81712 R15 2.11943 0.00008 0.00092 0.00117 0.00208 2.12152 R16 2.11908 0.00413 0.00424 0.00693 0.01133 2.13041 R17 2.87726 -0.00094 0.00818 -0.00051 0.00803 2.88529 R18 2.62031 -0.00299 0.00092 -0.00240 -0.00140 2.61891 R19 2.07903 0.00125 -0.00093 0.00310 0.00217 2.08120 R20 2.66042 -0.00452 0.00855 -0.01230 -0.00388 2.65654 R21 2.08268 -0.00172 0.00162 -0.00479 -0.00317 2.07951 R22 2.62085 -0.00474 0.00293 -0.00397 -0.00124 2.61961 R23 2.08207 -0.00163 0.00172 -0.00432 -0.00260 2.07947 R24 2.07880 0.00134 -0.00050 0.00332 0.00282 2.08162 R25 2.81551 0.00074 -0.00056 0.00208 0.00139 2.81690 R26 2.12137 -0.00015 -0.00011 0.00009 -0.00002 2.12135 R27 2.11947 0.00222 0.00754 0.00646 0.01443 2.13390 A1 1.90400 -0.00129 0.00210 -0.00442 -0.00252 1.90148 A2 2.35298 0.00086 -0.00014 0.00317 0.00275 2.35573 A3 1.57635 0.00131 0.00967 -0.00203 0.00807 1.58442 A4 2.02544 0.00045 -0.00182 0.00264 0.00053 2.02597 A5 1.55574 -0.00007 -0.00090 0.00095 -0.00063 1.55511 A6 1.60890 -0.00170 -0.01103 -0.02813 -0.03891 1.56999 A7 1.86883 -0.00024 -0.00032 0.00055 0.00048 1.86930 A8 2.09460 0.00051 0.00229 0.00948 0.01161 2.10621 A9 2.21395 -0.00031 -0.00359 -0.00418 -0.00774 2.20621 A10 1.86711 0.00145 0.00052 0.00403 0.00444 1.87154 A11 2.20461 -0.00006 -0.00231 0.00329 0.00081 2.20542 A12 2.09343 -0.00047 0.00302 0.00711 0.00993 2.10336 A13 1.90210 -0.00014 -0.00123 -0.00380 -0.00507 1.89703 A14 2.34822 -0.00023 0.00117 0.00418 0.00474 2.35296 A15 1.57669 0.00043 0.01066 -0.01321 -0.00209 1.57460 A16 2.03173 0.00039 -0.00007 0.00167 0.00144 2.03317 A17 1.50576 -0.00016 0.00053 0.00623 0.00601 1.51177 A18 1.65331 -0.00054 -0.00821 -0.02764 -0.03565 1.61767 A19 1.88124 0.00028 -0.00036 0.00336 0.00294 1.88418 A20 1.89503 -0.00015 -0.00650 -0.01607 -0.02285 1.87218 A21 1.85399 0.00446 0.00151 0.05601 0.05770 1.91169 A22 1.99145 -0.00249 0.00350 -0.00964 -0.00683 1.98462 A23 1.90394 -0.00198 0.00229 -0.02164 -0.01901 1.88493 A24 1.92565 0.00039 -0.00288 -0.01446 -0.01760 1.90806 A25 1.89107 -0.00015 0.00244 0.00743 0.00882 1.89989 A26 2.10561 0.00143 0.00064 -0.00409 -0.00350 2.10211 A27 2.02005 -0.00068 0.00062 0.00013 0.00068 2.02073 A28 2.10398 -0.00071 0.00146 -0.00208 -0.00068 2.10330 A29 2.06892 0.00008 -0.00107 -0.00677 -0.00807 2.06085 A30 2.10661 0.00055 -0.00046 0.00371 0.00329 2.10990 A31 2.09588 -0.00070 0.00289 0.00020 0.00312 2.09900 A32 2.06952 0.00035 0.00057 -0.00560 -0.00556 2.06397 A33 2.09421 -0.00049 0.00161 0.00089 0.00266 2.09688 A34 2.10802 0.00013 -0.00110 0.00176 0.00085 2.10887 A35 2.10559 -0.00091 0.00133 -0.00420 -0.00296 2.10264 A36 2.11160 0.00078 0.00206 -0.00755 -0.00576 2.10584 A37 2.01886 -0.00017 -0.00084 -0.00039 -0.00147 2.01738 A38 2.01032 -0.00080 -0.02297 -0.05517 -0.07711 1.93321 A39 1.98726 -0.00030 -0.00258 -0.00818 -0.01095 1.97631 A40 1.92174 0.00033 -0.00395 -0.01017 -0.01435 1.90739 A41 1.89505 0.00064 -0.00078 0.00622 0.00447 1.89952 A42 1.89426 -0.00078 -0.00598 -0.01418 -0.02111 1.87315 A43 1.86805 0.00170 0.00852 0.04173 0.05076 1.91880 A44 1.89492 -0.00165 0.00581 -0.01456 -0.00831 1.88661 A45 2.02755 -0.00186 -0.02412 -0.06591 -0.08890 1.93865 D1 0.00982 0.00077 -0.00182 0.00730 0.00510 0.01492 D2 2.70488 0.00058 -0.00611 0.01722 0.01115 2.71603 D3 -3.08655 0.00011 -0.00543 -0.03390 -0.03958 -3.12612 D4 -0.39148 -0.00008 -0.00973 -0.02399 -0.03353 -0.42501 D5 1.56660 0.00115 0.00051 0.00761 0.00720 1.57380 D6 -2.02152 0.00096 -0.00378 0.01752 0.01325 -2.00827 D7 -0.03918 0.00008 0.00731 -0.00796 -0.00029 -0.03947 D8 3.06670 0.00062 0.01020 0.02463 0.03498 3.10168 D9 -1.61064 -0.00131 -0.00256 -0.00621 -0.00865 -1.61928 D10 -0.09255 0.00223 0.00359 0.01734 0.02090 -0.07165 D11 1.81141 0.00092 0.00553 0.01295 0.01827 1.82968 D12 -2.44656 0.00137 0.00353 0.01558 0.01911 -2.42745 D13 0.02178 -0.00120 -0.00403 -0.00355 -0.00742 0.01436 D14 2.65205 0.00056 -0.00048 0.02740 0.02712 2.67917 D15 -2.63358 -0.00127 -0.00137 -0.01905 -0.02057 -2.65415 D16 -0.00331 0.00048 0.00219 0.01190 0.01397 0.01066 D17 -0.04676 0.00128 0.00879 -0.00108 0.00768 -0.03908 D18 3.03984 0.00166 0.00536 0.04832 0.05382 3.09366 D19 -1.55080 0.00130 0.00447 -0.00319 0.00195 -1.54885 D20 -2.71594 -0.00043 0.00734 -0.02841 -0.02137 -2.73731 D21 0.37066 -0.00005 0.00391 0.02099 0.02477 0.39543 D22 2.06321 -0.00042 0.00302 -0.03052 -0.02709 2.03611 D23 0.05268 -0.00080 -0.00994 0.00572 -0.00441 0.04827 D24 -3.04516 -0.00109 -0.00725 -0.03372 -0.04115 -3.08631 D25 1.60732 -0.00040 0.00165 -0.00586 -0.00423 1.60309 D26 0.02164 0.00127 -0.00243 0.01060 0.00855 0.03019 D27 -1.88079 0.00144 -0.00040 0.01363 0.01359 -1.86720 D28 2.37393 0.00104 -0.00059 0.01070 0.01057 2.38450 D29 -1.63719 0.00087 0.00561 0.07101 0.07647 -1.56072 D30 1.16056 0.00082 0.01403 0.05194 0.06572 1.22629 D31 2.60045 0.00091 0.00539 0.07476 0.08041 2.68087 D32 -0.88498 0.00085 0.01380 0.05569 0.06966 -0.81532 D33 0.51826 -0.00048 -0.00062 0.03329 0.03281 0.55107 D34 -2.96717 -0.00053 0.00779 0.01422 0.02206 -2.94511 D35 -0.71393 0.00129 0.00138 -0.00504 -0.00442 -0.71835 D36 -2.75351 0.00007 0.00703 -0.00535 0.00161 -2.75191 D37 1.43279 0.00085 0.00774 0.02036 0.02861 1.46141 D38 -0.01421 0.00082 -0.00335 0.01283 0.00933 -0.00488 D39 -2.14604 0.00180 0.00953 0.04479 0.05422 -2.09182 D40 2.06472 0.00322 0.00525 0.06467 0.06992 2.13464 D41 2.12460 -0.00088 -0.01157 -0.02635 -0.03790 2.08670 D42 -0.00723 0.00009 0.00132 0.00560 0.00699 -0.00024 D43 -2.07965 0.00152 -0.00297 0.02549 0.02269 -2.05696 D44 -2.07532 -0.00316 -0.00896 -0.05668 -0.06587 -2.14119 D45 2.07604 -0.00218 0.00392 -0.02473 -0.02099 2.05505 D46 0.00362 -0.00075 -0.00037 -0.00485 -0.00529 -0.00167 D47 -0.53501 -0.00062 0.00414 -0.04115 -0.03714 -0.57215 D48 2.77071 -0.00004 -0.00486 -0.02140 -0.02633 2.74438 D49 2.96693 -0.00061 -0.00449 -0.02157 -0.02611 2.94082 D50 -0.01054 -0.00002 -0.01349 -0.00182 -0.01530 -0.02584 D51 0.00433 0.00005 -0.00148 -0.00310 -0.00466 -0.00033 D52 -2.97669 0.00018 -0.00843 0.01726 0.00890 -2.96779 D53 2.98284 -0.00040 0.00710 -0.02238 -0.01538 2.96746 D54 0.00181 -0.00027 0.00014 -0.00201 -0.00182 0.00000 D55 -2.95836 -0.00053 0.00566 0.01029 0.01625 -2.94211 D56 0.52226 0.00054 -0.00267 0.05268 0.05016 0.57242 D57 0.02135 -0.00072 0.01297 -0.01033 0.00275 0.02411 D58 -2.78121 0.00034 0.00463 0.03206 0.03667 -2.74455 D59 -0.49416 -0.00075 0.00542 -0.05504 -0.04963 -0.54379 D60 1.65275 -0.00110 -0.00622 -0.08436 -0.09008 1.56267 D61 -2.58839 -0.00253 0.00211 -0.08654 -0.08418 -2.67257 D62 2.97050 0.00042 -0.00292 -0.01402 -0.01707 2.95343 D63 -1.16578 0.00006 -0.01456 -0.04334 -0.05752 -1.22330 D64 0.87627 -0.00136 -0.00623 -0.04552 -0.05162 0.82465 D65 -1.40867 0.00033 -0.00871 -0.01603 -0.02434 -1.43302 D66 0.74365 0.00137 -0.00718 0.00294 -0.00285 0.74080 D67 2.78526 0.00052 -0.00688 0.00104 -0.00492 2.78035 Item Value Threshold Converged? Maximum Force 0.005349 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.108797 0.001800 NO RMS Displacement 0.031265 0.001200 NO Predicted change in Energy=-2.166583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519224 -2.659626 1.465035 2 6 0 0.854562 -2.246800 1.073003 3 6 0 0.876707 -0.839541 1.062362 4 6 0 -0.479999 -0.373429 1.468081 5 8 0 -1.306832 -1.502615 1.664751 6 1 0 1.706999 -2.907616 1.249238 7 1 0 1.752121 -0.203870 1.219739 8 8 0 -0.993149 0.718321 1.662298 9 8 0 -1.082434 -3.730647 1.642455 10 6 0 -0.356073 -0.795227 -1.465814 11 6 0 0.937708 -0.195150 -1.031770 12 6 0 2.134074 -0.847516 -1.284284 13 6 0 2.134944 -2.253288 -1.279776 14 6 0 0.941150 -2.909480 -1.023030 15 1 0 -0.560760 -0.428678 -2.507018 16 1 0 0.921954 0.888983 -0.838571 17 1 0 3.083575 -0.292445 -1.320230 18 1 0 3.086285 -2.805374 -1.312215 19 1 0 0.930687 -3.992998 -0.824819 20 1 0 -1.185630 -0.426544 -0.797342 21 6 0 -0.357903 -2.322039 -1.458200 22 1 0 -0.563762 -2.697729 -2.495814 23 1 0 -1.188679 -2.682235 -0.783522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487079 0.000000 3 C 2.328836 1.407474 0.000000 4 C 2.286535 2.333808 1.490812 0.000000 5 O 1.413819 2.361271 2.360166 1.413292 0.000000 6 H 2.250364 1.092879 2.236346 3.354543 3.351097 7 H 3.354089 2.236225 1.093249 2.252284 3.352904 8 O 3.416730 3.543057 2.506635 1.221868 2.242980 9 O 1.223016 2.505600 3.540231 3.415296 2.239414 10 C 3.477423 3.165169 2.813073 2.966650 3.347354 11 C 3.798727 2.940451 2.191882 2.879398 3.744148 12 C 4.228769 3.025219 2.662289 3.825395 4.578842 13 C 3.839753 2.678617 3.011221 4.233499 4.591249 14 C 2.895788 2.200000 2.938990 3.828427 3.775825 15 H 4.555882 4.257377 3.869831 3.976303 4.371913 16 H 4.469476 3.673117 2.569705 2.979899 4.117505 17 H 5.132388 3.809930 3.293376 4.525516 5.445208 18 H 4.553467 3.313889 3.792803 5.134471 5.464338 19 H 3.020522 2.580064 3.675412 4.510954 4.172105 20 H 3.247938 3.312689 2.807543 2.373368 2.689706 21 C 2.947082 2.807619 3.174160 3.517827 3.365226 22 H 3.961283 3.866709 4.264790 4.595852 4.392124 23 H 2.346207 2.794839 3.326954 3.301898 2.720203 6 7 8 9 10 6 H 0.000000 7 H 2.704283 0.000000 8 O 4.539696 2.929642 0.000000 9 O 2.934780 4.544397 4.449908 0.000000 10 C 4.011229 3.465022 3.532956 4.336545 0.000000 11 C 3.626607 2.394293 3.438116 4.871569 1.490757 12 C 3.293196 2.613484 4.573151 5.217678 2.497302 13 C 2.647110 3.254880 5.222186 4.590592 2.892355 14 C 2.397860 3.606662 4.910544 3.445869 2.519704 15 H 5.039576 4.391888 4.345775 5.328533 1.122658 16 H 4.403340 2.473893 3.154535 5.613736 2.205300 17 H 3.916152 2.869156 5.151388 6.160711 3.479247 18 H 2.911001 3.867636 6.156780 5.192728 3.989250 19 H 2.466257 4.383202 5.664223 3.195140 3.506047 20 H 4.325680 3.570516 2.719852 4.108570 1.127363 21 C 3.454988 4.013751 4.402821 3.481835 1.526832 22 H 4.384726 5.038649 5.398488 4.296651 2.173373 23 H 3.545118 4.336317 4.193334 2.644961 2.172453 11 12 13 14 15 11 C 0.000000 12 C 1.385870 0.000000 13 C 2.393912 1.405780 0.000000 14 C 2.714346 2.396459 1.386236 0.000000 15 H 2.115727 2.988751 3.478814 3.257658 0.000000 16 H 1.101326 2.164098 3.397039 3.802987 2.591985 17 H 2.167353 1.100431 2.178634 3.395171 3.835128 18 H 3.392389 2.177314 1.100410 2.167042 4.514109 19 H 3.803488 3.399015 2.164211 1.101548 4.214094 20 H 2.148736 3.381533 3.820465 3.277057 1.820291 21 C 2.526679 2.900761 2.500170 1.490637 2.173933 22 H 3.265079 3.488468 2.993207 2.116292 2.269081 23 H 3.281575 3.828529 3.387732 2.155267 2.905725 16 17 18 19 20 16 H 0.000000 17 H 2.510054 0.000000 18 H 4.307777 2.512944 0.000000 19 H 4.882008 4.309808 2.508906 0.000000 20 H 2.484798 4.303197 4.916624 4.147186 0.000000 21 C 3.511785 3.997757 3.481000 2.203121 2.171351 22 H 4.221174 4.524429 3.838664 2.589078 2.903414 23 H 4.148662 4.924561 4.309292 2.492292 2.255735 21 22 23 21 C 0.000000 22 H 1.122570 0.000000 23 H 1.129211 1.822829 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 -1.431757 1.149437 -0.244239 2 6 0 -0.294301 0.695071 -1.087537 3 6 0 -0.301648 -0.712263 -1.069109 4 6 0 -1.457861 -1.136900 -0.229243 5 8 0 -2.092962 0.016756 0.283706 6 1 0 0.097506 1.331282 -1.885100 7 1 0 0.092144 -1.372716 -1.846234 8 8 0 -1.946568 -2.212411 0.082851 9 8 0 -1.892591 2.237157 0.072408 10 6 0 0.955510 -0.729903 1.447362 11 6 0 1.384613 -1.366001 0.169236 12 6 0 2.325632 -0.749919 -0.640432 13 6 0 2.351802 0.655232 -0.673366 14 6 0 1.436187 1.347076 0.104226 15 1 0 1.650151 -1.094194 2.250560 16 1 0 1.199119 -2.448476 0.087026 17 1 0 2.919603 -1.332703 -1.360508 18 1 0 2.967122 1.179081 -1.420270 19 1 0 1.294986 2.431170 -0.030723 20 1 0 -0.086958 -1.071616 1.707053 21 6 0 0.980090 0.796324 1.412142 22 1 0 1.686598 1.173997 2.198510 23 1 0 -0.052895 1.183231 1.653730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238929 0.8647553 0.6624387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4550388077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499525960894E-01 A.U. after 15 cycles Convg = 0.3120D-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 -0.004878927 -0.001624602 -0.000320746 2 6 0.002578958 0.009627539 0.006807929 3 6 0.001337470 -0.007759193 0.008644392 4 6 -0.001487246 -0.001453581 -0.001751688 5 8 0.003287489 0.000494915 0.000941258 6 1 -0.000428176 0.000202646 -0.000198574 7 1 -0.000550583 -0.000377915 0.000393837 8 8 0.001522380 -0.004998676 -0.000802134 9 8 0.002930135 0.006010275 -0.000589249 10 6 0.000912478 -0.002857357 0.003957619 11 6 -0.001460355 0.001438099 -0.007051173 12 6 -0.000725409 -0.001241529 0.001024749 13 6 -0.001102444 0.000502801 0.001411577 14 6 -0.001366698 -0.002084579 -0.006832758 15 1 -0.001473090 0.000683143 -0.000488554 16 1 -0.000243721 0.000789026 -0.000232881 17 1 -0.000372635 -0.000745542 0.000050658 18 1 -0.000380799 0.000600443 0.000038530 19 1 0.000005073 -0.000616809 0.000013639 20 1 0.000257612 0.000992541 -0.003892280 21 6 0.001850455 0.004269203 0.004196824 22 1 -0.001606602 -0.000836056 -0.000348870 23 1 0.001394635 -0.001014794 -0.004972104 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627539 RMS 0.003026388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007885761 RMS 0.001693105 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.87D-03 DEPred=-2.17D-03 R= 8.64D-01 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 4.0363D+00 1.2554D+00 Trust test= 8.64D-01 RLast= 4.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.01442 0.01641 0.01654 0.01906 Eigenvalues --- 0.02080 0.02108 0.02162 0.02195 0.02335 Eigenvalues --- 0.02591 0.03076 0.03290 0.03559 0.04070 Eigenvalues --- 0.04586 0.05432 0.06047 0.06563 0.07126 Eigenvalues --- 0.08169 0.08613 0.11264 0.11853 0.12809 Eigenvalues --- 0.13761 0.14351 0.14962 0.15030 0.15716 Eigenvalues --- 0.15985 0.17656 0.18519 0.19894 0.20428 Eigenvalues --- 0.20828 0.20964 0.22309 0.27702 0.30516 Eigenvalues --- 0.31013 0.31579 0.32591 0.32738 0.33564 Eigenvalues --- 0.33632 0.33685 0.33874 0.34718 0.34803 Eigenvalues --- 0.35325 0.37161 0.37420 0.42333 0.44515 Eigenvalues --- 0.47362 0.52310 0.55551 0.61693 0.97107 Eigenvalues --- 1.171261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59179652D-03 EMin= 1.11748877D-02 Quartic linear search produced a step of -0.01841. Iteration 1 RMS(Cart)= 0.03126257 RMS(Int)= 0.00035707 Iteration 2 RMS(Cart)= 0.00079910 RMS(Int)= 0.00009170 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009170 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001406 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 0.00182 0.00021 0.00113 0.00132 2.81149 R2 2.67173 -0.00391 -0.00014 -0.00495 -0.00512 2.66661 R3 2.31117 -0.00670 -0.00018 -0.00280 -0.00299 2.30818 R4 4.43369 0.00216 -0.00335 0.12454 0.12097 4.55465 R5 2.65974 -0.00789 -0.00021 -0.00821 -0.00850 2.65124 R6 2.06524 -0.00049 0.00001 -0.00163 -0.00162 2.06362 R7 4.15740 0.00530 0.00000 0.00000 0.00000 4.15740 R8 2.81723 -0.00059 0.00021 -0.00616 -0.00597 2.81126 R9 2.06594 -0.00060 0.00000 -0.00177 -0.00177 2.06417 R10 4.14206 0.00527 0.00000 0.00000 0.00000 4.14205 R11 2.67073 -0.00418 -0.00015 -0.00685 -0.00707 2.66367 R12 2.30900 -0.00523 -0.00011 -0.00290 -0.00301 2.30599 R13 4.48502 0.00209 -0.00325 0.12031 0.11718 4.60220 R14 2.81712 -0.00270 -0.00004 -0.00390 -0.00400 2.81313 R15 2.12152 0.00094 -0.00004 0.00394 0.00390 2.12542 R16 2.13041 -0.00342 -0.00021 -0.00983 -0.01000 2.12041 R17 2.88529 -0.00240 -0.00015 -0.00352 -0.00354 2.88176 R18 2.61891 -0.00055 0.00003 -0.00013 -0.00013 2.61879 R19 2.08120 0.00074 -0.00004 0.00318 0.00314 2.08435 R20 2.65654 -0.00107 0.00007 -0.00804 -0.00795 2.64859 R21 2.07951 -0.00070 0.00006 -0.00397 -0.00392 2.07560 R22 2.61961 -0.00169 0.00002 -0.00262 -0.00255 2.61706 R23 2.07947 -0.00063 0.00005 -0.00349 -0.00345 2.07603 R24 2.08162 0.00061 -0.00005 0.00297 0.00292 2.08454 R25 2.81690 -0.00263 -0.00003 -0.00539 -0.00536 2.81154 R26 2.12135 0.00090 0.00000 0.00276 0.00276 2.12411 R27 2.13390 -0.00471 -0.00027 -0.01081 -0.01107 2.12283 A1 1.90148 0.00035 0.00005 -0.00103 -0.00108 1.90040 A2 2.35573 0.00006 -0.00005 0.00193 0.00169 2.35742 A3 1.58442 0.00392 -0.00015 0.02976 0.02944 1.61386 A4 2.02597 -0.00041 -0.00001 -0.00091 -0.00096 2.02501 A5 1.55511 -0.00084 0.00001 0.00520 0.00519 1.56030 A6 1.56999 -0.00177 0.00072 -0.01141 -0.01062 1.55937 A7 1.86930 -0.00022 -0.00001 0.00015 0.00001 1.86931 A8 2.10621 -0.00007 -0.00021 0.00510 0.00493 2.11114 A9 2.20621 0.00027 0.00014 -0.00309 -0.00291 2.20330 A10 1.87154 -0.00019 -0.00008 -0.00015 -0.00027 1.87127 A11 2.20542 0.00035 -0.00001 0.00181 0.00178 2.20720 A12 2.10336 -0.00003 -0.00018 0.00499 0.00480 2.10816 A13 1.89703 0.00148 0.00009 0.00317 0.00305 1.90008 A14 2.35296 -0.00041 -0.00009 0.00161 0.00151 2.35446 A15 1.57460 0.00431 0.00004 0.02564 0.02565 1.60025 A16 2.03317 -0.00108 -0.00003 -0.00492 -0.00489 2.02827 A17 1.51177 -0.00087 -0.00011 0.01136 0.01120 1.52297 A18 1.61767 -0.00197 0.00066 -0.01761 -0.01693 1.60074 A19 1.88418 -0.00132 -0.00005 -0.00020 -0.00055 1.88363 A20 1.87218 0.00047 0.00042 -0.00083 -0.00044 1.87174 A21 1.91169 -0.00048 -0.00106 0.01055 0.00939 1.92108 A22 1.98462 0.00011 0.00013 -0.00009 0.00012 1.98474 A23 1.88493 -0.00032 0.00035 -0.01467 -0.01423 1.87070 A24 1.90806 -0.00006 0.00032 -0.00563 -0.00537 1.90269 A25 1.89989 0.00026 -0.00016 0.00947 0.00923 1.90912 A26 2.10211 -0.00070 0.00006 -0.00235 -0.00231 2.09980 A27 2.02073 0.00007 -0.00001 0.00201 0.00199 2.02272 A28 2.10330 0.00078 0.00001 0.00377 0.00378 2.10708 A29 2.06085 0.00043 0.00015 0.00479 0.00492 2.06577 A30 2.10990 0.00024 -0.00006 0.00071 0.00064 2.11054 A31 2.09900 -0.00064 -0.00006 -0.00416 -0.00422 2.09477 A32 2.06397 0.00020 0.00010 0.00305 0.00322 2.06718 A33 2.09688 -0.00036 -0.00005 -0.00224 -0.00233 2.09455 A34 2.10887 0.00022 -0.00002 0.00032 0.00026 2.10914 A35 2.10264 0.00049 0.00005 0.00286 0.00289 2.10553 A36 2.10584 -0.00095 0.00011 -0.00557 -0.00548 2.10036 A37 2.01738 0.00058 0.00003 0.00470 0.00475 2.02213 A38 1.93321 -0.00150 0.00142 -0.05092 -0.04955 1.88366 A39 1.97631 0.00138 0.00020 0.00628 0.00640 1.98271 A40 1.90739 -0.00015 0.00026 -0.00274 -0.00256 1.90483 A41 1.89952 0.00046 -0.00008 0.00927 0.00934 1.90886 A42 1.87315 0.00019 0.00039 -0.00009 0.00045 1.87359 A43 1.91880 -0.00151 -0.00093 -0.00043 -0.00150 1.91731 A44 1.88661 -0.00046 0.00015 -0.01353 -0.01347 1.87314 A45 1.93865 -0.00127 0.00164 -0.05723 -0.05554 1.88311 D1 0.01492 -0.00087 -0.00009 -0.01694 -0.01694 -0.00202 D2 2.71603 -0.00083 -0.00021 -0.01366 -0.01380 2.70224 D3 -3.12612 0.00101 0.00073 0.01242 0.01315 -3.11297 D4 -0.42501 0.00104 0.00062 0.01570 0.01629 -0.40872 D5 1.57380 -0.00041 -0.00013 -0.00124 -0.00139 1.57242 D6 -2.00827 -0.00037 -0.00024 0.00204 0.00175 -2.00651 D7 -0.03947 0.00182 0.00001 0.03409 0.03400 -0.00548 D8 3.10168 0.00034 -0.00064 0.01097 0.01035 3.11204 D9 -1.61928 -0.00202 0.00016 0.00083 0.00109 -1.61820 D10 -0.07165 -0.00009 -0.00038 0.00677 0.00610 -0.06555 D11 1.82968 0.00021 -0.00034 0.00543 0.00503 1.83471 D12 -2.42745 -0.00016 -0.00035 0.00468 0.00418 -2.42327 D13 0.01436 -0.00038 0.00014 -0.00616 -0.00610 0.00826 D14 2.67917 -0.00013 -0.00050 0.00952 0.00899 2.68815 D15 -2.65415 -0.00029 0.00038 -0.01244 -0.01208 -2.66623 D16 0.01066 -0.00005 -0.00026 0.00324 0.00301 0.01366 D17 -0.03908 0.00145 -0.00014 0.02721 0.02715 -0.01193 D18 3.09366 -0.00056 -0.00099 0.00577 0.00480 3.09846 D19 -1.54885 0.00094 -0.00004 0.00658 0.00661 -1.54223 D20 -2.73731 0.00110 0.00039 0.01356 0.01398 -2.72333 D21 0.39543 -0.00091 -0.00046 -0.00788 -0.00838 0.38705 D22 2.03611 0.00058 0.00050 -0.00707 -0.00656 2.02955 D23 0.04827 -0.00203 0.00008 -0.03771 -0.03766 0.01061 D24 -3.08631 -0.00044 0.00076 -0.02075 -0.02004 -3.10635 D25 1.60309 0.00214 0.00008 -0.00694 -0.00689 1.59620 D26 0.03019 0.00113 -0.00016 0.01566 0.01574 0.04593 D27 -1.86720 -0.00011 -0.00025 0.01423 0.01399 -1.85320 D28 2.38450 0.00092 -0.00019 0.01815 0.01802 2.40252 D29 -1.56072 -0.00113 -0.00141 -0.00494 -0.00635 -1.56707 D30 1.22629 -0.00050 -0.00121 0.00614 0.00496 1.23124 D31 2.68087 -0.00075 -0.00148 0.00733 0.00582 2.68668 D32 -0.81532 -0.00013 -0.00128 0.01841 0.01713 -0.79819 D33 0.55107 -0.00080 -0.00060 -0.01267 -0.01333 0.53774 D34 -2.94511 -0.00018 -0.00041 -0.00158 -0.00202 -2.94713 D35 -0.71835 -0.00034 0.00008 -0.00082 -0.00073 -0.71908 D36 -2.75191 -0.00046 -0.00003 0.00266 0.00274 -2.74916 D37 1.46141 -0.00035 -0.00053 0.01242 0.01213 1.47354 D38 -0.00488 0.00025 -0.00017 0.00679 0.00671 0.00183 D39 -2.09182 -0.00077 -0.00100 0.00475 0.00378 -2.08804 D40 2.13464 -0.00040 -0.00129 0.01725 0.01611 2.15075 D41 2.08670 0.00088 0.00070 0.00170 0.00245 2.08915 D42 -0.00024 -0.00015 -0.00013 -0.00034 -0.00047 -0.00071 D43 -2.05696 0.00022 -0.00042 0.01216 0.01185 -2.04511 D44 -2.14119 0.00061 0.00121 -0.01372 -0.01246 -2.15365 D45 2.05505 -0.00042 0.00039 -0.01576 -0.01538 2.03967 D46 -0.00167 -0.00005 0.00010 -0.00326 -0.00306 -0.00472 D47 -0.57215 0.00056 0.00068 0.00871 0.00945 -0.56270 D48 2.74438 0.00041 0.00048 0.00047 0.00099 2.74537 D49 2.94082 0.00007 0.00048 -0.00246 -0.00197 2.93885 D50 -0.02584 -0.00008 0.00028 -0.01070 -0.01043 -0.03627 D51 -0.00033 0.00009 0.00009 -0.00104 -0.00092 -0.00125 D52 -2.96779 -0.00032 -0.00016 -0.00832 -0.00849 -2.97628 D53 2.96746 0.00032 0.00028 0.00764 0.00795 2.97542 D54 0.00000 -0.00009 0.00003 0.00037 0.00039 0.00039 D55 -2.94211 -0.00036 -0.00030 0.00222 0.00185 -2.94026 D56 0.57242 -0.00084 -0.00092 -0.00499 -0.00595 0.56647 D57 0.02411 -0.00001 -0.00005 0.00928 0.00921 0.03332 D58 -2.74455 -0.00049 -0.00068 0.00208 0.00141 -2.74314 D59 -0.54379 0.00034 0.00091 0.00127 0.00219 -0.54160 D60 1.56267 0.00114 0.00166 0.00166 0.00325 1.56592 D61 -2.67257 -0.00011 0.00155 -0.01476 -0.01332 -2.68589 D62 2.95343 -0.00012 0.00031 -0.00536 -0.00501 2.94841 D63 -1.22330 0.00067 0.00106 -0.00497 -0.00395 -1.22725 D64 0.82465 -0.00058 0.00095 -0.02139 -0.02052 0.80413 D65 -1.43302 0.00018 0.00045 -0.01211 -0.01205 -1.44507 D66 0.74080 0.00122 0.00005 0.00174 0.00138 0.74218 D67 2.78035 0.00036 0.00009 -0.00635 -0.00650 2.77384 Item Value Threshold Converged? Maximum Force 0.007842 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.106325 0.001800 NO RMS Displacement 0.031793 0.001200 NO Predicted change in Energy=-8.376468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479478 -2.658320 1.453764 2 6 0 0.893799 -2.231365 1.072579 3 6 0 0.904691 -0.828433 1.072739 4 6 0 -0.457633 -0.377584 1.465062 5 8 0 -1.268717 -1.510411 1.678801 6 1 0 1.752719 -2.883641 1.243756 7 1 0 1.773671 -0.186010 1.231829 8 8 0 -0.984095 0.706320 1.657586 9 8 0 -1.033145 -3.732536 1.631018 10 6 0 -0.369379 -0.792707 -1.483180 11 6 0 0.915854 -0.196640 -1.026083 12 6 0 2.112295 -0.859904 -1.247566 13 6 0 2.107099 -2.261462 -1.244075 14 6 0 0.907758 -2.916016 -1.018129 15 1 0 -0.552003 -0.427825 -2.531277 16 1 0 0.900964 0.888871 -0.831073 17 1 0 3.065151 -0.313940 -1.267076 18 1 0 3.056211 -2.814463 -1.260487 19 1 0 0.888158 -4.000885 -0.819408 20 1 0 -1.215302 -0.416623 -0.849128 21 6 0 -0.373681 -2.317658 -1.480117 22 1 0 -0.558876 -2.687753 -2.525188 23 1 0 -1.219738 -2.686558 -0.839787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487778 0.000000 3 C 2.325853 1.402974 0.000000 4 C 2.280869 2.327427 1.487652 0.000000 5 O 1.411111 2.358762 2.357140 1.409553 0.000000 6 H 2.253348 1.092020 2.229860 3.348873 3.347253 7 H 3.352351 2.232266 1.092312 2.251626 3.348127 8 O 3.408370 3.535352 2.503004 1.220277 2.235029 9 O 1.221436 2.505690 3.535632 3.407999 2.235088 10 C 3.481131 3.193314 2.856090 2.978631 3.364822 11 C 3.762507 2.923179 2.191881 2.850440 3.716819 12 C 4.153164 2.957821 2.615934 3.767693 4.518631 13 C 3.758486 2.615318 2.977749 4.179267 4.528071 14 C 2.846241 2.200001 2.954614 3.804493 3.739813 15 H 4.567375 4.281457 3.907861 3.997768 4.405727 16 H 4.439444 3.655108 2.563912 2.953291 4.094330 17 H 5.046135 3.723610 3.225991 4.458546 5.375141 18 H 4.460116 3.234072 3.743968 5.070907 5.389338 19 H 2.973251 2.590530 3.693906 4.489796 4.134685 20 H 3.296961 3.381502 2.890940 2.435377 2.754932 21 C 2.955486 2.851352 3.220108 3.527748 3.381050 22 H 3.979852 3.906722 4.306295 4.611857 4.423068 23 H 2.410219 2.886413 3.409338 3.350297 2.780109 6 7 8 9 10 6 H 0.000000 7 H 2.697739 0.000000 8 O 4.533125 2.929641 0.000000 9 O 2.937964 4.540421 4.439207 0.000000 10 C 4.038747 3.511698 3.534030 4.333752 0.000000 11 C 3.615589 2.415395 3.409871 4.833357 1.488642 12 C 3.229781 2.591563 4.525549 5.141211 2.493739 13 C 2.588821 3.247889 5.175215 4.504592 2.889179 14 C 2.414773 3.642122 4.884658 3.384049 2.521069 15 H 5.059016 4.430373 4.361142 5.336413 1.124721 16 H 4.388878 2.484462 3.127330 5.582121 2.206064 17 H 3.824933 2.815814 5.098134 6.073036 3.474465 18 H 2.824024 3.842566 6.102060 5.091806 3.983936 19 H 2.500469 4.420970 5.639026 3.125381 3.509187 20 H 4.390386 3.649319 2.756460 4.144826 1.122073 21 C 3.501627 4.063213 4.400253 3.480794 1.524959 22 H 4.425695 5.080814 5.403345 4.311675 2.170919 23 H 3.635312 4.416428 4.219481 2.689565 2.173416 11 12 13 14 15 11 C 0.000000 12 C 1.385802 0.000000 13 C 2.393758 1.401572 0.000000 14 C 2.719400 2.393981 1.384887 0.000000 15 H 2.115102 2.988827 3.477059 3.257547 0.000000 16 H 1.102989 2.167719 3.398519 3.809489 2.595283 17 H 2.165944 1.098359 2.170538 3.389265 3.833402 18 H 3.389553 2.170586 1.098586 2.164462 4.508897 19 H 3.809955 3.398174 2.166045 1.103093 4.215604 20 H 2.149775 3.380555 3.820703 3.283735 1.808236 21 C 2.523443 2.891228 2.492618 1.487801 2.169839 22 H 3.260029 3.479727 2.988377 2.115265 2.259947 23 H 3.285598 3.821700 3.378166 2.147254 2.899808 16 17 18 19 20 16 H 0.000000 17 H 2.514072 0.000000 18 H 4.306294 2.500548 0.000000 19 H 4.889786 4.305027 2.510497 0.000000 20 H 2.486609 4.302035 4.915758 4.156003 0.000000 21 C 3.511097 3.985704 3.472637 2.205001 2.172649 22 H 4.218222 4.511253 3.832019 2.593820 2.897948 23 H 4.157060 4.916520 4.298498 2.484169 2.269959 21 22 23 21 C 0.000000 22 H 1.124029 0.000000 23 H 1.123353 1.810336 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 -1.392925 1.161572 -0.235753 2 6 0 -0.283454 0.684205 -1.104476 3 6 0 -0.320943 -0.718176 -1.088392 4 6 0 -1.460278 -1.118244 -0.219501 5 8 0 -2.078879 0.043623 0.284718 6 1 0 0.110125 1.310310 -1.907965 7 1 0 0.047873 -1.386440 -1.869764 8 8 0 -1.961862 -2.181341 0.108087 9 8 0 -1.830982 2.255873 0.084432 10 6 0 0.973807 -0.749146 1.457175 11 6 0 1.352160 -1.380437 0.163198 12 6 0 2.262242 -0.760154 -0.677900 13 6 0 2.300142 0.640720 -0.700708 14 6 0 1.425928 1.337564 0.116646 15 1 0 1.695863 -1.123025 2.234252 16 1 0 1.152715 -2.461922 0.078367 17 1 0 2.827434 -1.337375 -1.422054 18 1 0 2.894959 1.161922 -1.463226 19 1 0 1.288518 2.425264 -0.005175 20 1 0 -0.050341 -1.087961 1.766002 21 6 0 1.016437 0.775004 1.431711 22 1 0 1.757500 1.135758 2.195992 23 1 0 0.010445 1.180789 1.723671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154710 0.8769920 0.6739248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2324481721 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505768477873E-01 A.U. after 15 cycles Convg = 0.3335D-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 -0.001343078 -0.001397901 0.002635687 2 6 -0.000268144 0.004041208 0.007922182 3 6 0.000682443 -0.004825056 0.006420073 4 6 -0.000170002 -0.000183056 0.000980400 5 8 -0.000429304 -0.000668519 -0.001081073 6 1 -0.000305837 -0.000628933 -0.000080383 7 1 -0.000245809 0.000230376 0.000196843 8 8 -0.000143193 -0.000161803 -0.000906228 9 8 0.001165750 0.002256983 -0.001224019 10 6 0.001272410 -0.002612007 0.001086056 11 6 0.000651315 0.002990579 -0.006319763 12 6 -0.000544023 0.003770030 -0.001966233 13 6 0.000401075 -0.003366967 -0.001566998 14 6 0.000619763 -0.002937985 -0.006652956 15 1 -0.000655914 0.000643562 -0.000202745 16 1 -0.000081937 -0.000305195 -0.000718048 17 1 0.000889621 0.000460508 0.000344368 18 1 0.000908020 -0.000342029 0.000374558 19 1 -0.000160884 0.000543414 0.000046459 20 1 -0.001143795 0.001326941 -0.000172253 21 6 0.000730305 0.002941377 0.002412504 22 1 -0.000784537 -0.000663227 -0.000416015 23 1 -0.001044248 -0.001112299 -0.001112418 ------------------------------------------------------------------- Cartesian Forces: Max 0.007922182 RMS 0.002215176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008941902 RMS 0.001215709 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -6.24D-04 DEPred=-8.38D-04 R= 7.45D-01 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 4.0363D+00 6.4875D-01 Trust test= 7.45D-01 RLast= 2.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.01470 0.01634 0.01680 0.01861 Eigenvalues --- 0.02069 0.02105 0.02189 0.02266 0.02325 Eigenvalues --- 0.02573 0.03147 0.03309 0.03535 0.04063 Eigenvalues --- 0.04864 0.05409 0.05943 0.06887 0.07135 Eigenvalues --- 0.08266 0.08853 0.11267 0.12469 0.13026 Eigenvalues --- 0.13974 0.14341 0.15001 0.15067 0.15742 Eigenvalues --- 0.15997 0.17676 0.18522 0.20002 0.20744 Eigenvalues --- 0.20829 0.20930 0.22431 0.27795 0.30744 Eigenvalues --- 0.30991 0.31481 0.32763 0.32799 0.33571 Eigenvalues --- 0.33637 0.33690 0.34030 0.34725 0.34809 Eigenvalues --- 0.35547 0.37137 0.38841 0.42505 0.44565 Eigenvalues --- 0.47409 0.52451 0.55649 0.62040 0.97370 Eigenvalues --- 1.157391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17946007D-04 EMin= 9.90733606D-03 Quartic linear search produced a step of -0.18328. Iteration 1 RMS(Cart)= 0.00925850 RMS(Int)= 0.00005935 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81149 -0.00048 -0.00024 0.00134 0.00111 2.81260 R2 2.66661 -0.00087 0.00094 -0.00200 -0.00108 2.66553 R3 2.30818 -0.00269 0.00055 -0.00218 -0.00163 2.30655 R4 4.55465 -0.00014 -0.02217 0.03887 0.01671 4.57136 R5 2.65124 -0.00134 0.00156 -0.00477 -0.00318 2.64805 R6 2.06362 0.00012 0.00030 -0.00028 0.00002 2.06364 R7 4.15740 0.00747 0.00000 0.00000 0.00000 4.15740 R8 2.81126 0.00089 0.00109 0.00111 0.00221 2.81346 R9 2.06417 -0.00003 0.00032 -0.00043 -0.00011 2.06406 R10 4.14205 0.00894 0.00000 0.00000 0.00000 4.14206 R11 2.66367 0.00026 0.00129 -0.00011 0.00116 2.66483 R12 2.30599 -0.00022 0.00055 -0.00040 0.00015 2.30614 R13 4.60220 -0.00093 -0.02148 0.03216 0.01068 4.61287 R14 2.81313 0.00109 0.00073 -0.00002 0.00073 2.81385 R15 2.12542 0.00050 -0.00071 0.00334 0.00262 2.12804 R16 2.12041 0.00073 0.00183 0.00062 0.00245 2.12286 R17 2.88176 -0.00065 0.00065 -0.00307 -0.00239 2.87937 R18 2.61879 0.00022 0.00002 0.00051 0.00052 2.61931 R19 2.08435 -0.00043 -0.00058 -0.00012 -0.00070 2.08365 R20 2.64859 0.00341 0.00146 0.00715 0.00858 2.65717 R21 2.07560 0.00099 0.00072 0.00145 0.00217 2.07776 R22 2.61706 0.00113 0.00047 0.00080 0.00125 2.61831 R23 2.07603 0.00095 0.00063 0.00149 0.00212 2.07815 R24 2.08454 -0.00052 -0.00053 -0.00031 -0.00084 2.08370 R25 2.81154 0.00141 0.00098 0.00104 0.00203 2.81356 R26 2.12411 0.00073 -0.00051 0.00309 0.00258 2.12669 R27 2.12283 0.00101 0.00203 0.00013 0.00216 2.12499 A1 1.90040 0.00036 0.00020 0.00116 0.00137 1.90177 A2 2.35742 -0.00048 -0.00031 -0.00095 -0.00127 2.35615 A3 1.61386 -0.00045 -0.00540 0.00076 -0.00463 1.60923 A4 2.02501 0.00014 0.00018 0.00005 0.00018 2.02520 A5 1.56030 -0.00039 -0.00095 0.00097 0.00002 1.56032 A6 1.55937 0.00015 0.00195 -0.00944 -0.00750 1.55187 A7 1.86931 0.00041 0.00000 0.00077 0.00078 1.87009 A8 2.11114 -0.00081 -0.00090 -0.00052 -0.00146 2.10968 A9 2.20330 0.00059 0.00053 0.00438 0.00490 2.20821 A10 1.87127 -0.00034 0.00005 -0.00140 -0.00134 1.86993 A11 2.20720 0.00038 -0.00033 0.00231 0.00199 2.20919 A12 2.10816 -0.00019 -0.00088 0.00043 -0.00044 2.10772 A13 1.90008 -0.00010 -0.00056 0.00209 0.00156 1.90164 A14 2.35446 0.00035 -0.00028 -0.00005 -0.00033 2.35413 A15 1.60025 0.00041 -0.00470 0.00719 0.00249 1.60273 A16 2.02827 -0.00024 0.00090 -0.00188 -0.00101 2.02726 A17 1.52297 -0.00002 -0.00205 0.00423 0.00219 1.52515 A18 1.60074 -0.00089 0.00310 -0.01491 -0.01182 1.58892 A19 1.88363 -0.00034 0.00010 -0.00259 -0.00242 1.88121 A20 1.87174 -0.00073 0.00008 -0.00240 -0.00229 1.86945 A21 1.92108 0.00051 -0.00172 0.00913 0.00733 1.92841 A22 1.98474 0.00055 -0.00002 -0.00071 -0.00076 1.98399 A23 1.87070 -0.00086 0.00261 -0.01583 -0.01322 1.85748 A24 1.90269 0.00058 0.00098 -0.00115 -0.00017 1.90252 A25 1.90912 -0.00015 -0.00169 0.00949 0.00784 1.91696 A26 2.09980 0.00005 0.00042 -0.00338 -0.00299 2.09681 A27 2.02272 -0.00019 -0.00036 -0.00219 -0.00261 2.02011 A28 2.10708 -0.00012 -0.00069 0.00003 -0.00074 2.10633 A29 2.06577 -0.00046 -0.00090 -0.00125 -0.00217 2.06360 A30 2.11054 0.00020 -0.00012 0.00106 0.00092 2.11146 A31 2.09477 0.00022 0.00077 -0.00123 -0.00047 2.09430 A32 2.06718 -0.00068 -0.00059 -0.00247 -0.00307 2.06411 A33 2.09455 0.00018 0.00043 -0.00060 -0.00017 2.09437 A34 2.10914 0.00045 -0.00005 0.00208 0.00203 2.11117 A35 2.10553 -0.00006 -0.00053 0.00149 0.00094 2.10647 A36 2.10036 0.00018 0.00100 -0.00256 -0.00153 2.09883 A37 2.02213 -0.00021 -0.00087 0.00046 -0.00042 2.02171 A38 1.88366 0.00094 0.00908 -0.02471 -0.01560 1.86805 A39 1.98271 -0.00013 -0.00117 0.00143 0.00022 1.98293 A40 1.90483 0.00051 0.00047 -0.00237 -0.00189 1.90294 A41 1.90886 -0.00036 -0.00171 0.01017 0.00843 1.91729 A42 1.87359 -0.00044 -0.00008 -0.00352 -0.00360 1.86999 A43 1.91731 0.00137 0.00027 0.00974 0.00994 1.92725 A44 1.87314 -0.00101 0.00247 -0.01707 -0.01457 1.85857 A45 1.88311 0.00173 0.01018 -0.02057 -0.01039 1.87272 D1 -0.00202 -0.00004 0.00310 0.00081 0.00391 0.00189 D2 2.70224 0.00054 0.00253 0.01155 0.01406 2.71629 D3 -3.11297 -0.00086 -0.00241 -0.01054 -0.01293 -3.12591 D4 -0.40872 -0.00029 -0.00299 0.00020 -0.00279 -0.41151 D5 1.57242 -0.00059 0.00025 0.00215 0.00240 1.57482 D6 -2.00651 -0.00001 -0.00032 0.01288 0.01255 -1.99397 D7 -0.00548 -0.00025 -0.00623 0.00039 -0.00582 -0.01130 D8 3.11204 0.00038 -0.00190 0.00929 0.00740 3.11944 D9 -1.61820 0.00036 -0.00020 -0.00075 -0.00095 -1.61914 D10 -0.06555 -0.00068 -0.00112 -0.01236 -0.01339 -0.07894 D11 1.83471 -0.00033 -0.00092 -0.01116 -0.01203 1.82268 D12 -2.42327 -0.00019 -0.00077 -0.01097 -0.01171 -2.43497 D13 0.00826 0.00029 0.00112 -0.00162 -0.00050 0.00777 D14 2.68815 -0.00014 -0.00165 0.00130 -0.00034 2.68782 D15 -2.66623 0.00013 0.00221 -0.01142 -0.00923 -2.67546 D16 0.01366 -0.00030 -0.00055 -0.00850 -0.00907 0.00459 D17 -0.01193 -0.00045 -0.00498 0.00190 -0.00309 -0.01502 D18 3.09846 0.00025 -0.00088 0.00887 0.00799 3.10644 D19 -1.54223 -0.00057 -0.00121 -0.00505 -0.00628 -1.54851 D20 -2.72333 -0.00024 -0.00256 -0.00146 -0.00403 -2.72736 D21 0.38705 0.00046 0.00154 0.00551 0.00705 0.39410 D22 2.02955 -0.00036 0.00120 -0.00841 -0.00722 2.02233 D23 0.01061 0.00043 0.00690 -0.00139 0.00552 0.01613 D24 -3.10635 -0.00014 0.00367 -0.00692 -0.00323 -3.10958 D25 1.59620 0.00086 0.00126 0.00756 0.00883 1.60503 D26 0.04593 -0.00098 -0.00288 0.00711 0.00415 0.05008 D27 -1.85320 -0.00087 -0.00256 0.00525 0.00265 -1.85055 D28 2.40252 -0.00066 -0.00330 0.00651 0.00318 2.40570 D29 -1.56707 0.00026 0.00116 0.01524 0.01640 -1.55067 D30 1.23124 -0.00057 -0.00091 -0.00182 -0.00272 1.22852 D31 2.68668 0.00143 -0.00107 0.03058 0.02955 2.71624 D32 -0.79819 0.00059 -0.00314 0.01352 0.01043 -0.78775 D33 0.53774 0.00083 0.00244 0.01170 0.01413 0.55188 D34 -2.94713 -0.00001 0.00037 -0.00536 -0.00499 -2.95212 D35 -0.71908 -0.00172 0.00013 -0.01360 -0.01349 -0.73257 D36 -2.74916 -0.00064 -0.00050 -0.00668 -0.00717 -2.75633 D37 1.47354 -0.00076 -0.00222 -0.00150 -0.00367 1.46986 D38 0.00183 -0.00019 -0.00123 -0.00223 -0.00348 -0.00165 D39 -2.08804 0.00009 -0.00069 0.00297 0.00227 -2.08577 D40 2.15075 0.00123 -0.00295 0.01908 0.01610 2.16685 D41 2.08915 -0.00036 -0.00045 -0.00654 -0.00699 2.08216 D42 -0.00071 -0.00007 0.00009 -0.00133 -0.00124 -0.00196 D43 -2.04511 0.00106 -0.00217 0.01477 0.01259 -2.03252 D44 -2.15365 -0.00115 0.00228 -0.02085 -0.01856 -2.17221 D45 2.03967 -0.00086 0.00282 -0.01564 -0.01282 2.02686 D46 -0.00472 0.00027 0.00056 0.00046 0.00102 -0.00371 D47 -0.56270 -0.00049 -0.00173 -0.01308 -0.01480 -0.57750 D48 2.74537 -0.00017 -0.00018 -0.00319 -0.00337 2.74201 D49 2.93885 0.00040 0.00036 0.00529 0.00567 2.94452 D50 -0.03627 0.00072 0.00191 0.01518 0.01711 -0.01916 D51 -0.00125 0.00010 0.00017 0.00479 0.00496 0.00371 D52 -2.97628 0.00039 0.00156 0.01118 0.01272 -2.96356 D53 2.97542 -0.00021 -0.00146 -0.00478 -0.00621 2.96920 D54 0.00039 0.00008 -0.00007 0.00161 0.00155 0.00193 D55 -2.94026 0.00001 -0.00034 0.00217 0.00182 -2.93845 D56 0.56647 0.00034 0.00109 0.00403 0.00512 0.57158 D57 0.03332 -0.00031 -0.00169 -0.00455 -0.00624 0.02707 D58 -2.74314 0.00001 -0.00026 -0.00268 -0.00295 -2.74608 D59 -0.54160 -0.00043 -0.00040 -0.00589 -0.00629 -0.54789 D60 1.56592 -0.00018 -0.00060 -0.01043 -0.01101 1.55491 D61 -2.68589 -0.00091 0.00244 -0.02751 -0.02511 -2.71100 D62 2.94841 -0.00015 0.00092 -0.00436 -0.00343 2.94498 D63 -1.22725 0.00011 0.00072 -0.00889 -0.00815 -1.23540 D64 0.80413 -0.00062 0.00376 -0.02597 -0.02225 0.78188 D65 -1.44507 0.00008 0.00221 -0.00163 0.00057 -1.44449 D66 0.74218 0.00061 -0.00025 0.01391 0.01380 0.75598 D67 2.77384 0.00024 0.00119 0.00535 0.00656 2.78040 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.038079 0.001800 NO RMS Displacement 0.009247 0.001200 NO Predicted change in Energy=-1.928662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488746 -2.658650 1.463509 2 6 0 0.886276 -2.237716 1.079640 3 6 0 0.903149 -0.836538 1.074607 4 6 0 -0.458783 -0.379958 1.466094 5 8 0 -1.276353 -1.508766 1.680444 6 1 0 1.740824 -2.897351 1.244453 7 1 0 1.773645 -0.195529 1.230704 8 8 0 -0.983467 0.706659 1.648413 9 8 0 -1.047283 -3.730503 1.633701 10 6 0 -0.367037 -0.792606 -1.474695 11 6 0 0.919225 -0.195026 -1.021234 12 6 0 2.115276 -0.852984 -1.261579 13 6 0 2.113922 -2.259082 -1.255425 14 6 0 0.916499 -2.913001 -1.013940 15 1 0 -0.549223 -0.429173 -2.524859 16 1 0 0.902580 0.891270 -0.832931 17 1 0 3.067772 -0.304344 -1.287226 18 1 0 3.065542 -2.809918 -1.274423 19 1 0 0.898015 -3.996588 -0.810652 20 1 0 -1.220055 -0.408104 -0.853019 21 6 0 -0.369246 -2.316290 -1.469506 22 1 0 -0.554404 -2.686546 -2.515997 23 1 0 -1.221805 -2.694801 -0.841522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488363 0.000000 3 C 2.325663 1.401289 0.000000 4 C 2.278890 2.325897 1.488820 0.000000 5 O 1.410538 2.359936 2.359906 1.410168 0.000000 6 H 2.252986 1.092032 2.231031 3.350322 3.349867 7 H 3.352548 2.231765 1.092256 2.252367 3.351021 8 O 3.406500 3.533947 2.504002 1.220356 2.234930 9 O 1.220572 2.504804 3.534374 3.405962 2.234004 10 C 3.482811 3.191201 2.848551 2.971016 3.360750 11 C 3.771707 2.930417 2.191882 2.849545 3.720959 12 C 4.179410 2.984834 2.631975 3.780177 4.537477 13 C 3.784989 2.638201 2.986412 4.190058 4.547116 14 C 2.859573 2.200000 2.945150 3.802404 3.747023 15 H 4.569607 4.280643 3.902754 3.992281 4.402137 16 H 4.450995 3.667253 2.573717 2.958859 4.101825 17 H 5.075245 3.754851 3.247627 4.474715 5.397139 18 H 4.489111 3.258562 3.753414 5.082914 5.410756 19 H 2.980770 2.582048 3.679694 4.483803 4.137958 20 H 3.311506 3.394007 2.899533 2.441027 2.762799 21 C 2.955346 2.842650 3.206427 3.517834 3.375963 22 H 3.980146 3.899438 4.294116 4.602885 4.417974 23 H 2.419059 2.888562 3.411762 3.356455 2.787466 6 7 8 9 10 6 H 0.000000 7 H 2.702057 0.000000 8 O 4.535838 2.930885 0.000000 9 O 2.935846 4.540493 4.437645 0.000000 10 C 4.033211 3.501172 3.518747 4.330830 0.000000 11 C 3.620901 2.408580 3.400042 4.838949 1.489027 12 C 3.255741 2.600084 4.527996 5.163771 2.492177 13 C 2.606911 3.248827 5.178968 4.528283 2.890293 14 C 2.404183 3.627366 4.878517 3.396284 2.521078 15 H 5.054101 4.422054 4.346824 5.332960 1.126109 16 H 4.401343 2.489674 3.122230 5.589903 2.204365 17 H 3.859258 2.833121 5.104178 6.099512 3.474400 18 H 2.847325 3.844437 6.107680 5.120545 3.986509 19 H 2.478327 4.402490 5.630942 3.135258 3.508106 20 H 4.400289 3.653673 2.748787 4.153547 1.123371 21 C 3.486489 4.047314 4.385990 3.477014 1.523695 22 H 4.410612 5.065842 5.388901 4.307292 2.169430 23 H 3.628979 4.417375 4.222145 2.688840 2.179422 11 12 13 14 15 11 C 0.000000 12 C 1.386079 0.000000 13 C 2.396346 1.406111 0.000000 14 C 2.717986 2.396260 1.385550 0.000000 15 H 2.114723 2.979102 3.471653 3.255860 0.000000 16 H 1.102621 2.167209 3.401554 3.808600 2.591124 17 H 2.167707 1.099505 2.175279 3.392307 3.824914 18 H 3.392410 2.175491 1.099710 2.167224 4.505338 19 H 3.807449 3.401074 2.166837 1.102646 4.214197 20 H 2.156437 3.389583 3.834509 3.296251 1.801530 21 C 2.522077 2.890908 2.493036 1.488874 2.169648 22 H 3.257848 3.473141 2.981901 2.114477 2.257397 23 H 3.296237 3.834690 3.389431 2.156312 2.901562 16 17 18 19 20 16 H 0.000000 17 H 2.514743 0.000000 18 H 4.309538 2.505608 0.000000 19 H 4.887911 4.309017 2.514247 0.000000 20 H 2.488846 4.311004 4.930784 4.167161 0.000000 21 C 3.508734 3.986759 3.475557 2.205321 2.178327 22 H 4.213820 4.506098 3.828934 2.594982 2.898256 23 H 4.168091 4.930862 4.310684 2.487818 2.286726 21 22 23 21 C 0.000000 22 H 1.125396 0.000000 23 H 1.124496 1.802598 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 -1.413655 1.151084 -0.238382 2 6 0 -0.293639 0.690011 -1.103369 3 6 0 -0.311747 -0.711106 -1.090881 4 6 0 -1.450224 -1.127482 -0.226538 5 8 0 -2.084831 0.024723 0.281666 6 1 0 0.100412 1.327806 -1.897393 7 1 0 0.068908 -1.373940 -1.871122 8 8 0 -1.935007 -2.197975 0.102550 9 8 0 -1.859315 2.239006 0.089660 10 6 0 0.970401 -0.742801 1.452608 11 6 0 1.362382 -1.370850 0.160668 12 6 0 2.285209 -0.747410 -0.664514 13 6 0 2.311811 0.658216 -0.690186 14 6 0 1.417424 1.346177 0.113885 15 1 0 1.694547 -1.110233 2.232817 16 1 0 1.176568 -2.454641 0.079172 17 1 0 2.862637 -1.321683 -1.403228 18 1 0 2.908676 1.183061 -1.450219 19 1 0 1.268413 2.431580 -0.010713 20 1 0 -0.046574 -1.098839 1.770349 21 6 0 0.999970 0.780379 1.426269 22 1 0 1.736271 1.146455 2.194621 23 1 0 -0.004236 1.187091 1.727346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181283 0.8745643 0.6718523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0535085070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507747434057E-01 A.U. after 14 cycles Convg = 0.4091D-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 -0.000953776 -0.000562140 0.000346150 2 6 0.000496435 0.003283083 0.007433625 3 6 0.000237100 -0.003524722 0.007353282 4 6 -0.000730948 0.000329943 0.000048516 5 8 0.000825945 0.000093328 -0.000544382 6 1 -0.000178417 -0.000364214 0.000216329 7 1 -0.000172305 0.000226429 0.000227666 8 8 0.000164595 -0.000364918 -0.000581428 9 8 0.000523111 0.000497018 -0.000341174 10 6 0.000146932 -0.001431289 0.000417099 11 6 0.000413830 0.002461151 -0.008121224 12 6 -0.000562680 -0.000451921 0.000144361 13 6 -0.000518013 0.000386148 -0.000023467 14 6 0.000179429 -0.002179664 -0.007313340 15 1 -0.000184657 0.000192317 -0.000019037 16 1 -0.000008008 -0.000182223 0.000031510 17 1 0.000065617 -0.000112681 0.000098414 18 1 -0.000030181 0.000208679 0.000073372 19 1 -0.000085419 0.000266369 -0.000126859 20 1 0.000109946 0.000392058 0.000384222 21 6 0.000162578 0.001359180 0.000947458 22 1 -0.000333784 -0.000323610 -0.000336450 23 1 0.000432671 -0.000198319 -0.000314644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121224 RMS 0.001996240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007712489 RMS 0.000962412 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.98D-04 DEPred=-1.93D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 9.34D-02 DXNew= 4.0363D+00 2.8033D-01 Trust test= 1.03D+00 RLast= 9.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01110 0.01483 0.01638 0.01692 0.01935 Eigenvalues --- 0.02071 0.02103 0.02212 0.02278 0.02331 Eigenvalues --- 0.02458 0.03128 0.03236 0.03538 0.04044 Eigenvalues --- 0.04767 0.05359 0.05632 0.06882 0.07145 Eigenvalues --- 0.07759 0.08622 0.11277 0.12736 0.13307 Eigenvalues --- 0.13652 0.14463 0.14926 0.15027 0.15712 Eigenvalues --- 0.15978 0.17693 0.18528 0.19974 0.20502 Eigenvalues --- 0.20827 0.21224 0.22566 0.27451 0.30753 Eigenvalues --- 0.30978 0.31502 0.32643 0.32782 0.33567 Eigenvalues --- 0.33650 0.33698 0.34045 0.34727 0.34807 Eigenvalues --- 0.35884 0.37016 0.39939 0.42669 0.44549 Eigenvalues --- 0.47367 0.52198 0.56027 0.62797 0.97304 Eigenvalues --- 1.134831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.48736395D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03791 -0.03791 Iteration 1 RMS(Cart)= 0.00385763 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81260 0.00010 0.00004 0.00151 0.00155 2.81415 R2 2.66553 -0.00029 -0.00004 -0.00011 -0.00015 2.66538 R3 2.30655 -0.00072 -0.00006 -0.00018 -0.00024 2.30631 R4 4.57136 0.00021 0.00063 -0.01030 -0.00967 4.56169 R5 2.64805 -0.00064 -0.00012 -0.00129 -0.00141 2.64665 R6 2.06364 0.00011 0.00000 0.00029 0.00030 2.06394 R7 4.15740 0.00732 0.00000 0.00000 0.00000 4.15740 R8 2.81346 0.00029 0.00008 0.00172 0.00181 2.81527 R9 2.06406 0.00003 0.00000 0.00009 0.00008 2.06415 R10 4.14206 0.00771 0.00000 0.00000 0.00000 4.14206 R11 2.66483 -0.00036 0.00004 0.00002 0.00007 2.66490 R12 2.30614 -0.00048 0.00001 0.00002 0.00003 2.30617 R13 4.61287 -0.00027 0.00040 -0.01440 -0.01399 4.59888 R14 2.81385 -0.00024 0.00003 -0.00001 0.00002 2.81387 R15 2.12804 0.00011 0.00010 0.00073 0.00083 2.12887 R16 2.12286 -0.00015 0.00009 0.00082 0.00091 2.12377 R17 2.87937 -0.00092 -0.00009 -0.00387 -0.00396 2.87541 R18 2.61931 -0.00064 0.00002 -0.00163 -0.00161 2.61770 R19 2.08365 -0.00017 -0.00003 -0.00054 -0.00057 2.08308 R20 2.65717 -0.00079 0.00033 -0.00137 -0.00105 2.65612 R21 2.07776 0.00000 0.00008 0.00017 0.00025 2.07802 R22 2.61831 -0.00052 0.00005 -0.00155 -0.00150 2.61681 R23 2.07815 -0.00013 0.00008 -0.00024 -0.00016 2.07799 R24 2.08370 -0.00028 -0.00003 -0.00089 -0.00092 2.08278 R25 2.81356 -0.00059 0.00008 -0.00106 -0.00099 2.81258 R26 2.12669 0.00047 0.00010 0.00161 0.00171 2.12840 R27 2.12499 -0.00049 0.00008 -0.00022 -0.00014 2.12485 A1 1.90177 -0.00010 0.00005 -0.00066 -0.00061 1.90116 A2 2.35615 -0.00027 -0.00005 -0.00153 -0.00158 2.35457 A3 1.60923 0.00100 -0.00018 0.00348 0.00330 1.61254 A4 2.02520 0.00036 0.00001 0.00217 0.00217 2.02737 A5 1.56032 -0.00069 0.00000 -0.00200 -0.00199 1.55832 A6 1.55187 -0.00030 -0.00028 -0.00074 -0.00102 1.55085 A7 1.87009 0.00000 0.00003 0.00007 0.00010 1.87019 A8 2.10968 -0.00045 -0.00006 -0.00348 -0.00353 2.10615 A9 2.20821 0.00050 0.00019 0.00358 0.00377 2.21198 A10 1.86993 0.00013 -0.00005 0.00066 0.00061 1.87053 A11 2.20919 0.00029 0.00008 0.00167 0.00174 2.21093 A12 2.10772 -0.00041 -0.00002 -0.00356 -0.00357 2.10414 A13 1.90164 -0.00025 0.00006 -0.00115 -0.00109 1.90055 A14 2.35413 0.00004 -0.00001 -0.00023 -0.00024 2.35389 A15 1.60273 0.00121 0.00009 0.00557 0.00567 1.60840 A16 2.02726 0.00021 -0.00004 0.00141 0.00137 2.02863 A17 1.52515 -0.00048 0.00008 -0.00020 -0.00011 1.52504 A18 1.58892 -0.00074 -0.00045 -0.00688 -0.00732 1.58159 A19 1.88121 0.00022 -0.00009 0.00109 0.00100 1.88221 A20 1.86945 -0.00017 -0.00009 0.00062 0.00053 1.86998 A21 1.92841 0.00009 0.00028 -0.00127 -0.00100 1.92741 A22 1.98399 0.00008 -0.00003 0.00003 0.00000 1.98399 A23 1.85748 -0.00016 -0.00050 -0.00389 -0.00439 1.85309 A24 1.90252 0.00018 -0.00001 0.00157 0.00157 1.90409 A25 1.91696 -0.00003 0.00030 0.00264 0.00293 1.91989 A26 2.09681 -0.00008 -0.00011 0.00112 0.00100 2.09781 A27 2.02011 0.00006 -0.00010 -0.00018 -0.00028 2.01983 A28 2.10633 0.00006 -0.00003 0.00034 0.00031 2.10664 A29 2.06360 -0.00001 -0.00008 -0.00025 -0.00034 2.06326 A30 2.11146 0.00012 0.00003 0.00109 0.00112 2.11258 A31 2.09430 -0.00012 -0.00002 -0.00139 -0.00141 2.09289 A32 2.06411 0.00009 -0.00012 -0.00024 -0.00035 2.06375 A33 2.09437 -0.00021 -0.00001 -0.00164 -0.00165 2.09272 A34 2.11117 0.00011 0.00008 0.00128 0.00135 2.11252 A35 2.10647 0.00010 0.00004 0.00018 0.00021 2.10668 A36 2.09883 0.00000 -0.00006 0.00096 0.00091 2.09974 A37 2.02171 -0.00010 -0.00002 -0.00135 -0.00137 2.02034 A38 1.86805 0.00101 -0.00059 -0.00140 -0.00200 1.86605 A39 1.98293 -0.00004 0.00001 0.00009 0.00009 1.98302 A40 1.90294 0.00015 -0.00007 0.00145 0.00138 1.90432 A41 1.91729 0.00004 0.00032 0.00373 0.00405 1.92134 A42 1.86999 -0.00006 -0.00014 0.00125 0.00111 1.87110 A43 1.92725 0.00012 0.00038 -0.00251 -0.00214 1.92511 A44 1.85857 -0.00022 -0.00055 -0.00435 -0.00490 1.85367 A45 1.87272 0.00120 -0.00039 0.00096 0.00056 1.87327 D1 0.00189 -0.00025 0.00015 -0.00166 -0.00151 0.00038 D2 2.71629 0.00000 0.00053 -0.00019 0.00035 2.71664 D3 -3.12591 -0.00008 -0.00049 -0.00025 -0.00074 -3.12665 D4 -0.41151 0.00017 -0.00011 0.00123 0.00112 -0.41039 D5 1.57482 -0.00064 0.00009 -0.00261 -0.00251 1.57230 D6 -1.99397 -0.00039 0.00048 -0.00113 -0.00066 -1.99462 D7 -0.01130 0.00036 -0.00022 0.00179 0.00157 -0.00973 D8 3.11944 0.00022 0.00028 0.00065 0.00093 3.12037 D9 -1.61914 -0.00046 -0.00004 -0.00120 -0.00124 -1.62038 D10 -0.07894 -0.00023 -0.00051 -0.00522 -0.00572 -0.08465 D11 1.82268 -0.00035 -0.00046 -0.00594 -0.00640 1.81629 D12 -2.43497 0.00004 -0.00044 -0.00370 -0.00414 -2.43912 D13 0.00777 0.00005 -0.00002 0.00085 0.00083 0.00860 D14 2.68782 -0.00006 -0.00001 -0.00296 -0.00298 2.68484 D15 -2.67546 0.00008 -0.00035 0.00158 0.00123 -2.67422 D16 0.00459 -0.00003 -0.00034 -0.00222 -0.00257 0.00202 D17 -0.01502 0.00017 -0.00012 0.00024 0.00012 -0.01490 D18 3.10644 0.00010 0.00030 0.00273 0.00304 3.10948 D19 -1.54851 0.00027 -0.00024 -0.00144 -0.00168 -1.55019 D20 -2.72736 0.00006 -0.00015 0.00220 0.00205 -2.72532 D21 0.39410 -0.00001 0.00027 0.00470 0.00496 0.39907 D22 2.02233 0.00016 -0.00027 0.00053 0.00025 2.02258 D23 0.01613 -0.00033 0.00021 -0.00127 -0.00106 0.01506 D24 -3.10958 -0.00027 -0.00012 -0.00323 -0.00336 -3.11293 D25 1.60503 0.00080 0.00033 0.00460 0.00494 1.60997 D26 0.05008 -0.00019 0.00016 0.00121 0.00137 0.05144 D27 -1.85055 0.00011 0.00010 0.00256 0.00267 -1.84789 D28 2.40570 -0.00013 0.00012 0.00086 0.00098 2.40667 D29 -1.55067 -0.00021 0.00062 -0.00433 -0.00370 -1.55438 D30 1.22852 -0.00010 -0.00010 -0.00055 -0.00065 1.22787 D31 2.71624 0.00002 0.00112 0.00060 0.00172 2.71796 D32 -0.78775 0.00014 0.00040 0.00438 0.00477 -0.78298 D33 0.55188 -0.00006 0.00054 -0.00191 -0.00137 0.55050 D34 -2.95212 0.00005 -0.00019 0.00187 0.00168 -2.95044 D35 -0.73257 -0.00053 -0.00051 -0.00300 -0.00351 -0.73608 D36 -2.75633 -0.00029 -0.00027 -0.00092 -0.00119 -2.75752 D37 1.46986 -0.00039 -0.00014 -0.00197 -0.00210 1.46776 D38 -0.00165 0.00002 -0.00013 0.00012 -0.00001 -0.00167 D39 -2.08577 0.00001 0.00009 -0.00253 -0.00244 -2.08821 D40 2.16685 0.00018 0.00061 -0.00023 0.00038 2.16723 D41 2.08216 -0.00003 -0.00027 0.00202 0.00176 2.08392 D42 -0.00196 -0.00003 -0.00005 -0.00062 -0.00067 -0.00262 D43 -2.03252 0.00013 0.00048 0.00167 0.00215 -2.03037 D44 -2.17221 -0.00014 -0.00070 -0.00028 -0.00098 -2.17319 D45 2.02686 -0.00014 -0.00049 -0.00292 -0.00340 2.02346 D46 -0.00371 0.00002 0.00004 -0.00062 -0.00058 -0.00429 D47 -0.57750 0.00010 -0.00056 0.00289 0.00232 -0.57517 D48 2.74201 0.00014 -0.00013 0.00657 0.00644 2.74845 D49 2.94452 -0.00003 0.00022 -0.00098 -0.00077 2.94376 D50 -0.01916 0.00002 0.00065 0.00270 0.00335 -0.01581 D51 0.00371 -0.00001 0.00019 -0.00154 -0.00135 0.00237 D52 -2.96356 0.00002 0.00048 0.00214 0.00262 -2.96094 D53 2.96920 -0.00003 -0.00024 -0.00492 -0.00515 2.96405 D54 0.00193 0.00000 0.00006 -0.00125 -0.00119 0.00075 D55 -2.93845 -0.00001 0.00007 -0.00128 -0.00121 -2.93966 D56 0.57158 0.00001 0.00019 -0.00035 -0.00015 0.57143 D57 0.02707 -0.00007 -0.00024 -0.00530 -0.00554 0.02153 D58 -2.74608 -0.00005 -0.00011 -0.00437 -0.00448 -2.75056 D59 -0.54789 0.00003 -0.00024 0.00097 0.00073 -0.54717 D60 1.55491 0.00016 -0.00042 0.00369 0.00328 1.55819 D61 -2.71100 -0.00008 -0.00095 -0.00207 -0.00303 -2.71403 D62 2.94498 0.00001 -0.00013 0.00157 0.00144 2.94643 D63 -1.23540 0.00014 -0.00031 0.00430 0.00399 -1.23141 D64 0.78188 -0.00010 -0.00084 -0.00146 -0.00231 0.77957 D65 -1.44449 0.00026 0.00002 0.00192 0.00194 -1.44256 D66 0.75598 0.00033 0.00052 0.00292 0.00345 0.75943 D67 2.78040 0.00019 0.00025 0.00069 0.00095 2.78135 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.025060 0.001800 NO RMS Displacement 0.003857 0.001200 NO Predicted change in Energy=-3.082780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488306 -2.659683 1.461449 2 6 0 0.889081 -2.239992 1.081532 3 6 0 0.906681 -0.839583 1.073185 4 6 0 -0.456765 -0.380218 1.459758 5 8 0 -1.274994 -1.508531 1.674429 6 1 0 1.740268 -2.903024 1.251070 7 1 0 1.775370 -0.197052 1.233350 8 8 0 -0.981233 0.707658 1.635152 9 8 0 -1.046393 -3.731719 1.631039 10 6 0 -0.368185 -0.792955 -1.472659 11 6 0 0.918679 -0.194774 -1.021671 12 6 0 2.114342 -0.851768 -1.261671 13 6 0 2.113075 -2.257313 -1.255955 14 6 0 0.916384 -2.910568 -1.013601 15 1 0 -0.554167 -0.428145 -2.522152 16 1 0 0.901280 0.891012 -0.832272 17 1 0 3.067784 -0.304326 -1.283183 18 1 0 3.065620 -2.806462 -1.272298 19 1 0 0.897444 -3.993920 -0.811750 20 1 0 -1.220295 -0.405259 -0.850850 21 6 0 -0.369867 -2.314542 -1.466927 22 1 0 -0.559355 -2.687002 -2.512835 23 1 0 -1.220129 -2.697377 -0.838580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489186 0.000000 3 C 2.325834 1.400545 0.000000 4 C 2.279684 2.326610 1.489778 0.000000 5 O 1.410457 2.360039 2.359808 1.410203 0.000000 6 H 2.251670 1.092188 2.232555 3.351873 3.348978 7 H 3.352731 2.232075 1.092300 2.251053 3.349515 8 O 3.407658 3.534573 2.504791 1.220370 2.235919 9 O 1.220445 2.504650 3.534142 3.407280 2.235331 10 C 3.479668 3.193512 2.847591 2.962645 3.352389 11 C 3.771110 2.933812 2.191882 2.843190 3.715793 12 C 4.178244 2.986474 2.628716 3.773477 4.532066 13 C 3.783302 2.638618 2.981650 4.183618 4.541678 14 C 2.856917 2.200000 2.940026 3.795486 3.740769 15 H 4.566528 4.283957 3.902538 3.983389 4.392962 16 H 4.449668 3.669602 2.574054 2.951900 4.096038 17 H 5.072129 3.753055 3.241811 4.466759 5.390483 18 H 4.486124 3.255568 3.745787 5.075233 5.404513 19 H 2.977906 2.580862 3.674630 4.477998 4.132521 20 H 3.311338 3.398501 2.900788 2.433621 2.756308 21 C 2.951023 2.843439 3.202694 3.509223 3.367050 22 H 3.975013 3.900930 4.292058 4.594918 4.408414 23 H 2.413943 2.888736 3.410215 3.351762 2.780572 6 7 8 9 10 6 H 0.000000 7 H 2.706258 0.000000 8 O 4.537743 2.928960 0.000000 9 O 2.931995 4.540306 4.439857 0.000000 10 C 4.039389 3.503200 3.505161 4.327730 0.000000 11 C 3.629735 2.412270 3.388622 4.838219 1.489036 12 C 3.265188 2.601670 4.517297 5.162571 2.492171 13 C 2.615550 3.248901 5.169554 4.526682 2.889283 14 C 2.409891 3.626267 4.869127 3.394247 2.518955 15 H 5.062278 4.425375 4.330774 5.329623 1.126548 16 H 4.408960 2.492933 3.108963 5.588469 2.203947 17 H 3.864967 2.831039 5.092674 6.096407 3.475707 18 H 2.851888 3.840838 6.097485 5.118020 3.985646 19 H 2.481054 4.401067 5.623307 3.132805 3.504967 20 H 4.407020 3.655304 2.734217 4.153956 1.123853 21 C 3.490915 4.046888 4.373826 3.473251 1.521599 22 H 4.416097 5.068007 5.376569 4.301201 2.169315 23 H 3.629446 4.417865 4.215529 2.683108 2.180525 11 12 13 14 15 11 C 0.000000 12 C 1.385225 0.000000 13 C 2.394898 1.405558 0.000000 14 C 2.715806 2.394848 1.384755 0.000000 15 H 2.115462 2.981477 3.473225 3.255867 0.000000 16 H 1.102319 2.166376 3.399987 3.805932 2.591176 17 H 2.167727 1.099640 2.174022 3.390235 3.830000 18 H 3.390145 2.173907 1.099625 2.167251 4.507925 19 H 3.805000 3.399469 2.165844 1.102159 4.212766 20 H 2.156083 3.389387 3.834784 3.296734 1.799305 21 C 2.520321 2.890178 2.492545 1.488352 2.169323 22 H 3.258735 3.475939 2.984336 2.115535 2.258882 23 H 3.297126 3.834576 3.387935 2.154245 2.902987 16 17 18 19 20 16 H 0.000000 17 H 2.515133 0.000000 18 H 4.306891 2.502161 0.000000 19 H 4.884977 4.306475 2.514587 0.000000 20 H 2.486311 4.311000 4.930767 4.167113 0.000000 21 C 3.506306 3.986499 3.475980 2.203552 2.179023 22 H 4.214253 4.510579 3.833230 2.593066 2.899204 23 H 4.168567 4.930574 4.309020 2.483114 2.292151 21 22 23 21 C 0.000000 22 H 1.126302 0.000000 23 H 1.124423 1.799961 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 -1.417498 1.147377 -0.237671 2 6 0 -0.296463 0.693320 -1.106455 3 6 0 -0.306309 -0.707145 -1.095289 4 6 0 -1.441314 -1.132165 -0.228940 5 8 0 -2.081448 0.016231 0.281047 6 1 0 0.090463 1.337601 -1.898961 7 1 0 0.073368 -1.368516 -1.877308 8 8 0 -1.916890 -2.206383 0.101494 9 8 0 -1.866815 2.233181 0.091916 10 6 0 0.967241 -0.741571 1.451407 11 6 0 1.365433 -1.366310 0.159752 12 6 0 2.286423 -0.738834 -0.662987 13 6 0 2.308257 0.666370 -0.685725 14 6 0 1.410093 1.348800 0.117479 15 1 0 1.688955 -1.109114 2.234448 16 1 0 1.182401 -2.450087 0.075886 17 1 0 2.864142 -1.308345 -1.405352 18 1 0 2.902497 1.193187 -1.446328 19 1 0 1.258098 2.433650 -0.003985 20 1 0 -0.048421 -1.105184 1.766464 21 6 0 0.991057 0.779651 1.427314 22 1 0 1.722051 1.149268 2.200351 23 1 0 -0.013839 1.186345 1.725831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175211 0.8770218 0.6733734 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2290364790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508117726087E-01 A.U. after 13 cycles Convg = 0.9276D-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 -0.000171572 -0.000007337 0.000290539 2 6 -0.000110545 0.002740046 0.007401296 3 6 -0.000276140 -0.002559017 0.008296650 4 6 -0.000175326 -0.000241977 -0.000212378 5 8 0.000419834 0.000073090 -0.000403090 6 1 -0.000100780 -0.000074167 -0.000106432 7 1 -0.000026260 0.000082619 -0.000033336 8 8 0.000174311 -0.000647925 -0.000444004 9 8 0.000236024 0.000559635 -0.000257950 10 6 -0.000331508 0.000088692 0.000149675 11 6 -0.000081544 0.002896129 -0.008043934 12 6 0.000207948 0.000058010 0.000133203 13 6 0.000216092 -0.000091416 0.000126699 14 6 0.000109193 -0.002965319 -0.007423171 15 1 0.000048602 0.000009038 0.000036790 16 1 -0.000018752 0.000059723 0.000064149 17 1 -0.000038020 0.000008509 -0.000068326 18 1 -0.000020092 -0.000007077 -0.000060191 19 1 -0.000013715 -0.000142088 -0.000006061 20 1 0.000211233 0.000070591 0.000408693 21 6 -0.000437579 -0.000004736 0.000311076 22 1 -0.000003414 -0.000051465 -0.000058355 23 1 0.000182010 0.000146441 -0.000101542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296650 RMS 0.002004961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007692446 RMS 0.000949474 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.70D-05 DEPred=-3.08D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 3.30D-02 DXNew= 4.0363D+00 9.8938D-02 Trust test= 1.20D+00 RLast= 3.30D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01132 0.01496 0.01569 0.01680 0.01938 Eigenvalues --- 0.01979 0.02085 0.02202 0.02260 0.02320 Eigenvalues --- 0.02454 0.02868 0.03309 0.03521 0.04037 Eigenvalues --- 0.04427 0.05371 0.05862 0.06620 0.07176 Eigenvalues --- 0.07321 0.08583 0.11415 0.12728 0.13112 Eigenvalues --- 0.13561 0.14242 0.14940 0.15053 0.15700 Eigenvalues --- 0.15988 0.17582 0.18558 0.19961 0.20519 Eigenvalues --- 0.20865 0.21437 0.22721 0.28124 0.30891 Eigenvalues --- 0.31049 0.31733 0.32341 0.32865 0.33582 Eigenvalues --- 0.33670 0.33710 0.34102 0.34723 0.34819 Eigenvalues --- 0.36614 0.37858 0.40167 0.42639 0.45895 Eigenvalues --- 0.47219 0.52225 0.57080 0.64323 0.97413 Eigenvalues --- 1.105371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.18857839D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23588 -0.18692 -0.04896 Iteration 1 RMS(Cart)= 0.00323964 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81415 -0.00020 0.00042 0.00003 0.00045 2.81461 R2 2.66538 -0.00046 -0.00009 -0.00126 -0.00135 2.66403 R3 2.30631 -0.00064 -0.00014 -0.00062 -0.00075 2.30555 R4 4.56169 0.00019 -0.00146 -0.01123 -0.01270 4.54899 R5 2.64665 -0.00035 -0.00049 -0.00106 -0.00155 2.64510 R6 2.06394 -0.00005 0.00007 -0.00011 -0.00004 2.06389 R7 4.15740 0.00747 0.00000 0.00000 0.00000 4.15740 R8 2.81527 -0.00047 0.00054 -0.00057 -0.00003 2.81524 R9 2.06415 0.00002 0.00001 0.00004 0.00006 2.06421 R10 4.14206 0.00769 0.00000 0.00000 0.00000 4.14206 R11 2.66490 -0.00057 0.00007 -0.00125 -0.00118 2.66372 R12 2.30617 -0.00072 0.00001 -0.00070 -0.00069 2.30548 R13 4.59888 -0.00010 -0.00278 -0.01484 -0.01762 4.58126 R14 2.81387 0.00002 0.00004 0.00049 0.00053 2.81440 R15 2.12887 -0.00004 0.00032 -0.00001 0.00032 2.12919 R16 2.12377 -0.00006 0.00033 0.00003 0.00036 2.12414 R17 2.87541 0.00021 -0.00105 0.00005 -0.00101 2.87440 R18 2.61770 0.00033 -0.00035 0.00000 -0.00035 2.61734 R19 2.08308 0.00007 -0.00017 0.00030 0.00013 2.08321 R20 2.65612 0.00045 0.00017 0.00154 0.00171 2.65783 R21 2.07802 -0.00003 0.00017 -0.00008 0.00009 2.07811 R22 2.61681 0.00032 -0.00029 0.00011 -0.00018 2.61662 R23 2.07799 -0.00001 0.00007 -0.00007 -0.00001 2.07798 R24 2.08278 0.00014 -0.00026 0.00046 0.00020 2.08298 R25 2.81258 0.00025 -0.00013 0.00111 0.00098 2.81355 R26 2.12840 0.00007 0.00053 0.00065 0.00118 2.12958 R27 2.12485 -0.00029 0.00007 0.00011 0.00019 2.12504 A1 1.90116 -0.00001 -0.00008 0.00030 0.00022 1.90139 A2 2.35457 0.00007 -0.00043 -0.00063 -0.00107 2.35350 A3 1.61254 0.00077 0.00055 0.00113 0.00168 1.61422 A4 2.02737 -0.00005 0.00052 0.00034 0.00086 2.02823 A5 1.55832 -0.00044 -0.00047 -0.00237 -0.00283 1.55549 A6 1.55085 -0.00038 -0.00061 0.00034 -0.00026 1.55059 A7 1.87019 -0.00010 0.00006 -0.00035 -0.00029 1.86990 A8 2.10615 -0.00007 -0.00091 -0.00128 -0.00219 2.10396 A9 2.21198 0.00018 0.00113 0.00231 0.00344 2.21542 A10 1.87053 0.00001 0.00008 -0.00009 -0.00001 1.87052 A11 2.21093 0.00014 0.00051 0.00227 0.00278 2.21370 A12 2.10414 -0.00006 -0.00086 -0.00059 -0.00145 2.10269 A13 1.90055 0.00007 -0.00018 0.00041 0.00023 1.90078 A14 2.35389 0.00000 -0.00007 -0.00024 -0.00031 2.35358 A15 1.60840 0.00084 0.00146 0.00264 0.00410 1.61250 A16 2.02863 -0.00007 0.00027 -0.00015 0.00012 2.02875 A17 1.52504 -0.00031 0.00008 0.00122 0.00130 1.52634 A18 1.58159 -0.00049 -0.00231 -0.00489 -0.00720 1.57439 A19 1.88221 0.00003 0.00012 -0.00025 -0.00013 1.88208 A20 1.86998 -0.00029 0.00001 -0.00009 -0.00008 1.86990 A21 1.92741 0.00029 0.00012 -0.00109 -0.00097 1.92644 A22 1.98399 0.00014 -0.00004 0.00075 0.00071 1.98470 A23 1.85309 0.00003 -0.00168 -0.00098 -0.00267 1.85042 A24 1.90409 0.00012 0.00036 0.00075 0.00111 1.90520 A25 1.91989 -0.00030 0.00108 0.00055 0.00163 1.92151 A26 2.09781 -0.00019 0.00009 0.00035 0.00044 2.09825 A27 2.01983 0.00007 -0.00019 -0.00010 -0.00030 2.01953 A28 2.10664 0.00014 0.00004 0.00047 0.00050 2.10714 A29 2.06326 0.00009 -0.00019 0.00077 0.00058 2.06384 A30 2.11258 -0.00006 0.00031 0.00008 0.00039 2.11297 A31 2.09289 -0.00003 -0.00036 -0.00043 -0.00078 2.09210 A32 2.06375 0.00007 -0.00023 0.00059 0.00036 2.06411 A33 2.09272 -0.00001 -0.00040 -0.00050 -0.00090 2.09182 A34 2.11252 -0.00004 0.00042 0.00025 0.00066 2.11318 A35 2.10668 0.00015 0.00010 0.00041 0.00050 2.10718 A36 2.09974 -0.00028 0.00014 0.00019 0.00032 2.10006 A37 2.02034 0.00012 -0.00034 -0.00035 -0.00069 2.01965 A38 1.86605 0.00117 -0.00124 0.00161 0.00037 1.86642 A39 1.98302 0.00018 0.00003 0.00082 0.00085 1.98387 A40 1.90432 0.00010 0.00023 0.00054 0.00078 1.90511 A41 1.92134 -0.00022 0.00137 0.00051 0.00188 1.92322 A42 1.87110 -0.00025 0.00008 0.00031 0.00039 1.87149 A43 1.92511 0.00020 -0.00002 -0.00114 -0.00116 1.92395 A44 1.85367 -0.00003 -0.00187 -0.00117 -0.00304 1.85064 A45 1.87327 0.00112 -0.00038 0.00166 0.00128 1.87455 D1 0.00038 -0.00002 -0.00017 0.00217 0.00201 0.00239 D2 2.71664 0.00008 0.00077 0.00425 0.00502 2.72166 D3 -3.12665 0.00001 -0.00081 0.00165 0.00084 -3.12581 D4 -0.41039 0.00010 0.00013 0.00373 0.00385 -0.40653 D5 1.57230 -0.00022 -0.00048 0.00007 -0.00041 1.57190 D6 -1.99462 -0.00013 0.00046 0.00215 0.00261 -1.99202 D7 -0.00973 0.00018 0.00008 -0.00069 -0.00060 -0.01034 D8 3.12037 0.00016 0.00058 -0.00028 0.00030 3.12067 D9 -1.62038 -0.00048 -0.00034 -0.00107 -0.00141 -1.62179 D10 -0.08465 0.00018 -0.00200 0.00053 -0.00147 -0.08612 D11 1.81629 0.00015 -0.00210 0.00074 -0.00136 1.81492 D12 -2.43912 0.00012 -0.00155 0.00114 -0.00041 -2.43953 D13 0.00860 -0.00014 0.00017 -0.00267 -0.00250 0.00609 D14 2.68484 0.00005 -0.00072 0.00060 -0.00011 2.68473 D15 -2.67422 -0.00016 -0.00016 -0.00372 -0.00389 -2.67811 D16 0.00202 0.00003 -0.00105 -0.00044 -0.00150 0.00052 D17 -0.01490 0.00026 -0.00012 0.00234 0.00222 -0.01269 D18 3.10948 0.00016 0.00111 0.00445 0.00556 3.11504 D19 -1.55019 0.00030 -0.00070 0.00014 -0.00056 -1.55075 D20 -2.72532 0.00002 0.00029 -0.00160 -0.00131 -2.72663 D21 0.39907 -0.00007 0.00152 0.00051 0.00203 0.40110 D22 2.02258 0.00007 -0.00029 -0.00380 -0.00409 2.01849 D23 0.01506 -0.00027 0.00002 -0.00097 -0.00095 0.01411 D24 -3.11293 -0.00020 -0.00095 -0.00263 -0.00358 -3.11652 D25 1.60997 0.00051 0.00160 0.00222 0.00382 1.61379 D26 0.05144 -0.00002 0.00053 0.00279 0.00332 0.05476 D27 -1.84789 -0.00005 0.00076 0.00244 0.00320 -1.84469 D28 2.40667 -0.00001 0.00039 0.00238 0.00276 2.40943 D29 -1.55438 -0.00011 -0.00007 -0.00427 -0.00434 -1.55872 D30 1.22787 -0.00002 -0.00029 -0.00207 -0.00236 1.22551 D31 2.71796 -0.00014 0.00185 -0.00249 -0.00064 2.71733 D32 -0.78298 -0.00005 0.00164 -0.00029 0.00135 -0.78163 D33 0.55050 -0.00007 0.00037 -0.00293 -0.00256 0.54795 D34 -2.95044 0.00002 0.00015 -0.00073 -0.00058 -2.95101 D35 -0.73608 -0.00054 -0.00149 -0.00264 -0.00413 -0.74021 D36 -2.75752 -0.00036 -0.00063 -0.00144 -0.00207 -2.75960 D37 1.46776 -0.00037 -0.00068 -0.00206 -0.00273 1.46503 D38 -0.00167 0.00004 -0.00017 -0.00075 -0.00092 -0.00259 D39 -2.08821 0.00017 -0.00046 -0.00205 -0.00251 -2.09072 D40 2.16723 0.00027 0.00088 -0.00124 -0.00036 2.16687 D41 2.08392 -0.00015 0.00007 0.00015 0.00022 2.08414 D42 -0.00262 -0.00001 -0.00022 -0.00116 -0.00137 -0.00400 D43 -2.03037 0.00008 0.00112 -0.00035 0.00078 -2.02959 D44 -2.17319 -0.00021 -0.00114 -0.00030 -0.00143 -2.17462 D45 2.02346 -0.00008 -0.00143 -0.00160 -0.00303 2.02043 D46 -0.00429 0.00002 -0.00009 -0.00079 -0.00088 -0.00517 D47 -0.57517 0.00005 -0.00018 0.00384 0.00366 -0.57151 D48 2.74845 -0.00001 0.00136 0.00123 0.00258 2.75103 D49 2.94376 -0.00003 0.00010 0.00165 0.00174 2.94550 D50 -0.01581 -0.00009 0.00163 -0.00096 0.00067 -0.01514 D51 0.00237 0.00000 -0.00007 -0.00074 -0.00081 0.00155 D52 -2.96094 -0.00008 0.00124 -0.00286 -0.00162 -2.96256 D53 2.96405 0.00006 -0.00152 0.00190 0.00038 2.96443 D54 0.00075 -0.00002 -0.00020 -0.00023 -0.00043 0.00031 D55 -2.93966 -0.00007 -0.00020 -0.00257 -0.00277 -2.94242 D56 0.57143 -0.00008 0.00021 -0.00326 -0.00305 0.56838 D57 0.02153 0.00002 -0.00161 -0.00050 -0.00211 0.01942 D58 -2.75056 0.00000 -0.00120 -0.00119 -0.00239 -2.75296 D59 -0.54717 0.00002 -0.00014 0.00383 0.00369 -0.54348 D60 1.55819 0.00009 0.00023 0.00523 0.00547 1.56365 D61 -2.71403 0.00002 -0.00194 0.00343 0.00149 -2.71254 D62 2.94643 0.00000 0.00017 0.00302 0.00319 2.94961 D63 -1.23141 0.00006 0.00054 0.00442 0.00497 -1.22644 D64 0.77957 -0.00001 -0.00163 0.00262 0.00099 0.78055 D65 -1.44256 0.00033 0.00049 0.00074 0.00123 -1.44133 D66 0.75943 0.00055 0.00149 0.00135 0.00284 0.76226 D67 2.78135 0.00034 0.00054 0.00049 0.00105 2.78240 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.021581 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-1.423361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487531 -2.659821 1.459858 2 6 0 0.890415 -2.239848 1.081336 3 6 0 0.907415 -0.840249 1.073149 4 6 0 -0.457587 -0.381529 1.454902 5 8 0 -1.275169 -1.509564 1.669415 6 1 0 1.739670 -2.905512 1.250104 7 1 0 1.773914 -0.194893 1.234034 8 8 0 -0.983935 0.706070 1.623732 9 8 0 -1.044155 -3.732203 1.629196 10 6 0 -0.367922 -0.792356 -1.469421 11 6 0 0.919960 -0.193627 -1.021145 12 6 0 2.115145 -0.851453 -1.260161 13 6 0 2.113470 -2.257904 -1.255201 14 6 0 0.916851 -2.911334 -1.013517 15 1 0 -0.556906 -0.426474 -2.518186 16 1 0 0.902571 0.892423 -0.832857 17 1 0 3.069212 -0.304999 -1.281540 18 1 0 3.066336 -2.806461 -1.272421 19 1 0 0.897119 -3.995365 -0.814822 20 1 0 -1.218586 -0.402296 -0.846766 21 6 0 -0.370358 -2.313408 -1.463304 22 1 0 -0.564751 -2.687068 -2.508555 23 1 0 -1.218856 -2.697672 -0.833271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489426 0.000000 3 C 2.325137 1.399727 0.000000 4 C 2.278494 2.325944 1.489762 0.000000 5 O 1.409744 2.359853 2.359489 1.409581 0.000000 6 H 2.250507 1.092165 2.233668 3.352666 3.348693 7 H 3.352759 2.232874 1.092331 2.250158 3.348854 8 O 3.406243 3.533527 2.504286 1.220007 2.235159 9 O 1.220045 2.503964 3.532877 3.406092 2.234974 10 C 3.475975 3.191396 2.844898 2.954401 3.345112 11 C 3.770744 2.933994 2.191881 2.839674 3.713407 12 C 4.176436 2.984998 2.627370 3.769794 4.528769 13 C 3.781307 2.637346 2.980860 4.180404 4.538310 14 C 2.855368 2.200000 2.940010 3.792372 3.737383 15 H 4.562618 4.282479 3.900402 3.974583 4.384631 16 H 4.450546 3.670887 2.575856 2.950733 4.095542 17 H 5.070588 3.751530 3.241052 4.464559 5.388205 18 H 4.485178 3.255128 3.745482 5.073128 5.402315 19 H 2.979111 2.584047 3.676860 4.477353 4.131522 20 H 3.309286 3.397361 2.897888 2.424299 2.749620 21 C 2.945947 2.840802 3.199453 3.500813 3.358389 22 H 3.969257 3.899338 4.290294 4.586501 4.398482 23 H 2.407221 2.885195 3.406683 3.343619 2.770958 6 7 8 9 10 6 H 0.000000 7 H 2.710883 0.000000 8 O 4.538848 2.927342 0.000000 9 O 2.928619 4.539849 4.438685 0.000000 10 C 4.037721 3.500442 3.491754 4.324514 0.000000 11 C 3.631090 2.411446 3.380775 4.837724 1.489318 12 C 3.265206 2.601638 4.510766 5.160260 2.492570 13 C 2.614512 3.250785 5.164040 4.523704 2.889814 14 C 2.408535 3.628373 4.863504 3.391652 2.519634 15 H 5.061610 4.423291 4.315147 5.325978 1.126717 16 H 4.411777 2.492696 3.102976 5.589152 2.204053 17 H 3.865174 2.831613 5.088307 6.094087 3.476594 18 H 2.851839 3.843561 6.093462 5.115909 3.986171 19 H 2.482255 4.405697 5.620355 3.132255 3.505438 20 H 4.406158 3.650726 2.717884 4.153203 1.124044 21 C 3.487891 4.044953 4.361595 3.468507 1.521066 22 H 4.414248 5.068261 5.363291 4.294545 2.169902 23 H 3.624434 4.415238 4.204463 2.676663 2.181514 11 12 13 14 15 11 C 0.000000 12 C 1.385038 0.000000 13 C 2.395932 1.406461 0.000000 14 C 2.717719 2.395799 1.384658 0.000000 15 H 2.115770 2.983804 3.475654 3.257379 0.000000 16 H 1.102388 2.166570 3.401354 3.808072 2.590346 17 H 2.167832 1.099688 2.174391 3.390793 3.833116 18 H 3.390719 2.174161 1.099621 2.167560 4.510449 19 H 3.807401 3.400896 2.166151 1.102267 4.213386 20 H 2.155766 3.389159 3.835713 3.298964 1.797790 21 C 2.520694 2.890727 2.493148 1.488869 2.169815 22 H 3.260982 3.479916 2.987967 2.116738 2.260629 23 H 3.298495 3.834882 3.387597 2.153923 2.904385 16 17 18 19 20 16 H 0.000000 17 H 2.515844 0.000000 18 H 4.307766 2.501481 0.000000 19 H 4.887824 4.307506 2.515630 0.000000 20 H 2.485115 4.310882 4.931709 4.169817 0.000000 21 C 3.506447 3.987153 3.477126 2.203634 2.179899 22 H 4.215893 4.515032 3.837588 2.591802 2.899866 23 H 4.170040 4.930857 4.309009 2.482277 2.295415 21 22 23 21 C 0.000000 22 H 1.126925 0.000000 23 H 1.124521 1.798483 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 -1.418609 1.144994 -0.238289 2 6 0 -0.295591 0.694896 -1.106985 3 6 0 -0.303148 -0.704786 -1.098708 4 6 0 -1.436237 -1.133422 -0.231660 5 8 0 -2.079240 0.012224 0.279183 6 1 0 0.091256 1.344444 -1.895186 7 1 0 0.077585 -1.366363 -1.880082 8 8 0 -1.906262 -2.209073 0.100705 9 8 0 -1.869708 2.229452 0.091818 10 6 0 0.962066 -0.743821 1.449067 11 6 0 1.367046 -1.365359 0.157652 12 6 0 2.287494 -0.733302 -0.661865 13 6 0 2.306955 0.672901 -0.680534 14 6 0 1.406291 1.351852 0.122652 15 1 0 1.680420 -1.112753 2.234782 16 1 0 1.187243 -2.449571 0.071547 17 1 0 2.868227 -1.298965 -1.404890 18 1 0 2.902665 1.202054 -1.438355 19 1 0 1.254459 2.437350 0.005893 20 1 0 -0.053395 -1.112567 1.759455 21 6 0 0.982136 0.776980 1.428923 22 1 0 1.707278 1.147556 2.207898 23 1 0 -0.024470 1.182389 1.723773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177194 0.8790110 0.6745237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3914407715 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508276300361E-01 A.U. after 13 cycles Convg = 0.4057D-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 0.000484257 0.000060334 0.000018182 2 6 -0.000115436 0.002173261 0.007840685 3 6 -0.000085485 -0.002041806 0.008587258 4 6 0.000266806 -0.000285661 -0.000377727 5 8 -0.000259042 0.000032315 -0.000105111 6 1 0.000054816 0.000112878 -0.000070226 7 1 0.000067413 -0.000078510 -0.000051260 8 8 -0.000183596 0.000208419 -0.000158330 9 8 -0.000255833 -0.000266718 -0.000042024 10 6 -0.000305341 0.000579692 0.000021095 11 6 0.000004956 0.002518960 -0.008388940 12 6 0.000039579 -0.000467922 0.000024805 13 6 -0.000069186 0.000448135 0.000093342 14 6 0.000082082 -0.002523507 -0.007979234 15 1 0.000176885 -0.000153772 0.000016228 16 1 0.000004946 -0.000016333 0.000083854 17 1 -0.000096640 -0.000000774 -0.000048776 18 1 -0.000068109 -0.000032114 -0.000033973 19 1 0.000026639 -0.000014435 0.000077491 20 1 0.000192177 -0.000142394 0.000392768 21 6 -0.000335545 -0.000654617 -0.000019107 22 1 0.000229485 0.000176430 0.000182462 23 1 0.000144171 0.000368134 -0.000063461 ------------------------------------------------------------------- Cartesian Forces: Max 0.008587258 RMS 0.002063358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008107128 RMS 0.000991058 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.59D-05 DEPred=-1.42D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 4.0363D+00 9.7561D-02 Trust test= 1.11D+00 RLast= 3.25D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01001 0.01445 0.01530 0.01665 0.01847 Eigenvalues --- 0.01978 0.02086 0.02189 0.02296 0.02344 Eigenvalues --- 0.02502 0.02708 0.03288 0.03817 0.04027 Eigenvalues --- 0.04141 0.05335 0.05687 0.06379 0.07188 Eigenvalues --- 0.07392 0.08567 0.11256 0.12686 0.13018 Eigenvalues --- 0.13979 0.14635 0.14966 0.15267 0.15704 Eigenvalues --- 0.16080 0.17763 0.18626 0.19936 0.20561 Eigenvalues --- 0.20865 0.21727 0.22616 0.28126 0.30860 Eigenvalues --- 0.31074 0.31713 0.32254 0.32866 0.33582 Eigenvalues --- 0.33672 0.33729 0.34079 0.34719 0.34814 Eigenvalues --- 0.36735 0.38342 0.40903 0.42562 0.45551 Eigenvalues --- 0.48676 0.52545 0.58207 0.65063 0.97360 Eigenvalues --- 1.163421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.71316584D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13914 -0.00637 -0.16250 0.02973 Iteration 1 RMS(Cart)= 0.00247584 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81461 -0.00001 0.00024 0.00040 0.00064 2.81524 R2 2.66403 0.00018 -0.00018 0.00028 0.00010 2.66413 R3 2.30555 0.00035 -0.00009 0.00032 0.00023 2.30578 R4 4.54899 0.00031 -0.00355 -0.00610 -0.00964 4.53934 R5 2.64510 0.00023 -0.00031 0.00008 -0.00023 2.64487 R6 2.06389 -0.00004 0.00003 -0.00008 -0.00005 2.06384 R7 4.15740 0.00789 0.00000 0.00000 0.00000 4.15740 R8 2.81524 -0.00018 0.00017 0.00010 0.00027 2.81551 R9 2.06421 0.00000 0.00002 0.00000 0.00002 2.06423 R10 4.14206 0.00811 0.00000 0.00000 0.00000 4.14206 R11 2.66372 0.00010 -0.00019 0.00044 0.00026 2.66398 R12 2.30548 0.00024 -0.00010 0.00028 0.00018 2.30566 R13 4.58126 0.00009 -0.00463 -0.00910 -0.01373 4.56753 R14 2.81440 -0.00025 0.00005 -0.00017 -0.00012 2.81428 R15 2.12919 -0.00009 0.00008 -0.00011 -0.00004 2.12915 R16 2.12414 0.00003 0.00010 -0.00003 0.00007 2.12421 R17 2.87440 0.00017 -0.00059 0.00024 -0.00036 2.87404 R18 2.61734 0.00000 -0.00028 -0.00018 -0.00046 2.61688 R19 2.08321 0.00000 -0.00004 -0.00002 -0.00006 2.08315 R20 2.65783 -0.00035 -0.00016 -0.00010 -0.00026 2.65757 R21 2.07811 -0.00008 -0.00002 -0.00007 -0.00009 2.07802 R22 2.61662 -0.00008 -0.00026 -0.00023 -0.00049 2.61614 R23 2.07798 -0.00004 -0.00009 0.00005 -0.00004 2.07794 R24 2.08298 0.00003 -0.00007 0.00007 0.00000 2.08298 R25 2.81355 -0.00019 -0.00006 0.00003 -0.00002 2.81353 R26 2.12958 -0.00027 0.00031 -0.00049 -0.00018 2.12940 R27 2.12504 -0.00019 -0.00006 -0.00037 -0.00043 2.12461 A1 1.90139 -0.00006 -0.00009 0.00000 -0.00009 1.90130 A2 2.35350 0.00016 -0.00032 0.00016 -0.00016 2.35334 A3 1.61422 0.00071 0.00081 0.00176 0.00257 1.61679 A4 2.02823 -0.00010 0.00040 -0.00014 0.00026 2.02849 A5 1.55549 -0.00049 -0.00066 -0.00285 -0.00350 1.55199 A6 1.55059 -0.00026 0.00005 -0.00046 -0.00041 1.55018 A7 1.86990 -0.00001 -0.00005 0.00014 0.00009 1.86999 A8 2.10396 0.00011 -0.00073 0.00042 -0.00031 2.10365 A9 2.21542 -0.00005 0.00083 0.00007 0.00090 2.21632 A10 1.87052 0.00005 0.00012 -0.00014 -0.00002 1.87050 A11 2.21370 -0.00004 0.00056 0.00024 0.00080 2.21450 A12 2.10269 0.00010 -0.00066 0.00076 0.00009 2.10278 A13 1.90078 0.00000 -0.00016 0.00027 0.00011 1.90089 A14 2.35358 0.00003 -0.00007 -0.00010 -0.00016 2.35342 A15 1.61250 0.00075 0.00125 0.00246 0.00371 1.61621 A16 2.02875 -0.00003 0.00023 -0.00016 0.00007 2.02882 A17 1.52634 -0.00037 0.00010 0.00064 0.00074 1.52708 A18 1.57439 -0.00033 -0.00162 -0.00352 -0.00515 1.56924 A19 1.88208 0.00003 0.00019 -0.00024 -0.00006 1.88202 A20 1.86990 -0.00023 0.00013 -0.00020 -0.00007 1.86983 A21 1.92644 0.00036 -0.00049 0.00025 -0.00023 1.92620 A22 1.98470 -0.00001 0.00012 -0.00026 -0.00013 1.98457 A23 1.85042 0.00009 -0.00056 0.00114 0.00058 1.85100 A24 1.90520 0.00007 0.00037 -0.00028 0.00009 1.90528 A25 1.92151 -0.00027 0.00038 -0.00054 -0.00016 1.92135 A26 2.09825 -0.00009 0.00028 -0.00030 -0.00002 2.09823 A27 2.01953 0.00005 0.00000 -0.00013 -0.00013 2.01941 A28 2.10714 0.00005 0.00013 0.00008 0.00022 2.10736 A29 2.06384 0.00007 0.00010 -0.00001 0.00009 2.06393 A30 2.11297 -0.00007 0.00018 -0.00011 0.00007 2.11304 A31 2.09210 0.00000 -0.00028 0.00005 -0.00023 2.09187 A32 2.06411 0.00011 0.00009 -0.00005 0.00004 2.06415 A33 2.09182 0.00000 -0.00034 0.00012 -0.00022 2.09161 A34 2.11318 -0.00011 0.00021 -0.00007 0.00014 2.11332 A35 2.10718 0.00003 0.00007 0.00020 0.00027 2.10745 A36 2.10006 -0.00013 0.00021 -0.00014 0.00006 2.10013 A37 2.01965 0.00010 -0.00027 0.00021 -0.00005 2.01960 A38 1.86642 0.00135 0.00025 0.00063 0.00087 1.86729 A39 1.98387 0.00002 0.00012 0.00001 0.00014 1.98400 A40 1.90511 0.00007 0.00035 -0.00023 0.00012 1.90523 A41 1.92322 -0.00019 0.00055 -0.00086 -0.00031 1.92291 A42 1.87149 -0.00021 0.00031 -0.00044 -0.00013 1.87136 A43 1.92395 0.00028 -0.00074 0.00051 -0.00023 1.92372 A44 1.85064 0.00004 -0.00064 0.00109 0.00045 1.85108 A45 1.87455 0.00129 0.00056 0.00052 0.00107 1.87563 D1 0.00239 -0.00006 -0.00004 0.00048 0.00044 0.00283 D2 2.72166 0.00001 0.00033 0.00180 0.00212 2.72378 D3 -3.12581 0.00003 0.00040 -0.00082 -0.00042 -3.12622 D4 -0.40653 0.00009 0.00077 0.00050 0.00127 -0.40527 D5 1.57190 -0.00033 -0.00046 -0.00193 -0.00239 1.56951 D6 -1.99202 -0.00026 -0.00010 -0.00061 -0.00071 -1.99272 D7 -0.01034 0.00021 0.00030 0.00050 0.00080 -0.00954 D8 3.12067 0.00015 -0.00005 0.00153 0.00147 3.12214 D9 -1.62179 -0.00038 -0.00033 -0.00038 -0.00072 -1.62250 D10 -0.08612 0.00023 -0.00057 0.00272 0.00216 -0.08397 D11 1.81492 0.00015 -0.00068 0.00260 0.00192 1.81684 D12 -2.43953 0.00008 -0.00026 0.00256 0.00230 -2.43723 D13 0.00609 -0.00011 -0.00022 -0.00120 -0.00143 0.00467 D14 2.68473 0.00015 -0.00040 0.00091 0.00051 2.68524 D15 -2.67811 -0.00023 -0.00010 -0.00275 -0.00285 -2.68096 D16 0.00052 0.00002 -0.00028 -0.00063 -0.00091 -0.00039 D17 -0.01269 0.00024 0.00042 0.00155 0.00197 -0.01072 D18 3.11504 0.00009 0.00094 0.00257 0.00350 3.11854 D19 -1.55075 0.00037 -0.00011 0.00003 -0.00008 -1.55083 D20 -2.72663 0.00005 0.00021 -0.00026 -0.00005 -2.72668 D21 0.40110 -0.00011 0.00073 0.00076 0.00149 0.40258 D22 2.01849 0.00018 -0.00032 -0.00178 -0.00210 2.01639 D23 0.01411 -0.00028 -0.00044 -0.00125 -0.00168 0.01243 D24 -3.11652 -0.00015 -0.00085 -0.00205 -0.00289 -3.11941 D25 1.61379 0.00039 0.00092 0.00156 0.00249 1.61628 D26 0.05476 -0.00007 0.00052 0.00108 0.00161 0.05637 D27 -1.84469 -0.00003 0.00072 0.00088 0.00160 -1.84309 D28 2.40943 -0.00002 0.00042 0.00088 0.00129 2.41073 D29 -1.55872 0.00004 -0.00158 0.00188 0.00030 -1.55842 D30 1.22551 0.00008 -0.00033 0.00089 0.00056 1.22607 D31 2.71733 -0.00012 -0.00074 0.00052 -0.00023 2.71710 D32 -0.78163 -0.00008 0.00051 -0.00047 0.00003 -0.78160 D33 0.54795 -0.00004 -0.00096 0.00123 0.00027 0.54822 D34 -2.95101 0.00000 0.00029 0.00024 0.00053 -2.95048 D35 -0.74021 -0.00040 -0.00064 -0.00027 -0.00091 -0.74112 D36 -2.75960 -0.00035 -0.00023 -0.00079 -0.00103 -2.76062 D37 1.46503 -0.00035 -0.00055 -0.00082 -0.00137 1.46366 D38 -0.00259 0.00005 -0.00003 -0.00042 -0.00045 -0.00304 D39 -2.09072 0.00026 -0.00074 0.00028 -0.00046 -2.09118 D40 2.16687 0.00028 -0.00048 -0.00041 -0.00089 2.16598 D41 2.08414 -0.00021 0.00047 -0.00104 -0.00057 2.08357 D42 -0.00400 0.00000 -0.00024 -0.00033 -0.00058 -0.00457 D43 -2.02959 0.00003 0.00002 -0.00103 -0.00101 -2.03060 D44 -2.17462 -0.00021 0.00022 -0.00014 0.00009 -2.17453 D45 2.02043 0.00000 -0.00049 0.00057 0.00008 2.02051 D46 -0.00517 0.00003 -0.00023 -0.00013 -0.00035 -0.00552 D47 -0.57151 -0.00004 0.00126 -0.00153 -0.00028 -0.57179 D48 2.75103 -0.00003 0.00131 -0.00109 0.00023 2.75126 D49 2.94550 -0.00007 -0.00003 -0.00045 -0.00048 2.94503 D50 -0.01514 -0.00007 0.00003 0.00000 0.00003 -0.01511 D51 0.00155 0.00003 -0.00044 0.00082 0.00038 0.00193 D52 -2.96256 0.00000 -0.00026 0.00086 0.00060 -2.96196 D53 2.96443 0.00001 -0.00045 0.00036 -0.00008 2.96434 D54 0.00031 -0.00001 -0.00026 0.00040 0.00013 0.00045 D55 -2.94242 0.00001 -0.00060 0.00085 0.00025 -2.94217 D56 0.56838 0.00000 -0.00060 -0.00003 -0.00062 0.56776 D57 0.01942 0.00004 -0.00084 0.00083 -0.00001 0.01941 D58 -2.75296 0.00003 -0.00084 -0.00004 -0.00088 -2.75384 D59 -0.54348 -0.00002 0.00080 -0.00015 0.00064 -0.54284 D60 1.56365 -0.00006 0.00152 -0.00074 0.00079 1.56444 D61 -2.71254 0.00001 0.00055 0.00057 0.00113 -2.71141 D62 2.94961 -0.00001 0.00074 -0.00099 -0.00025 2.94936 D63 -1.22644 -0.00006 0.00146 -0.00157 -0.00011 -1.22655 D64 0.78055 0.00001 0.00049 -0.00026 0.00023 0.78079 D65 -1.44133 0.00029 0.00041 -0.00159 -0.00117 -1.44250 D66 0.76226 0.00038 0.00044 -0.00182 -0.00139 0.76088 D67 2.78240 0.00029 0.00008 -0.00149 -0.00141 2.78099 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.016265 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-6.108161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486242 -2.660959 1.457951 2 6 0 0.892380 -2.239636 1.082079 3 6 0 0.908245 -0.840144 1.073924 4 6 0 -0.458570 -0.382538 1.451059 5 8 0 -1.275420 -1.511307 1.665390 6 1 0 1.741471 -2.905376 1.251196 7 1 0 1.773480 -0.193370 1.235980 8 8 0 -0.987074 0.704850 1.615124 9 8 0 -1.042208 -3.734058 1.625792 10 6 0 -0.367838 -0.791462 -1.467467 11 6 0 0.920774 -0.193570 -1.020385 12 6 0 2.115113 -0.851999 -1.260558 13 6 0 2.112762 -2.258312 -1.255399 14 6 0 0.916250 -2.911058 -1.012825 15 1 0 -0.557365 -0.425602 -2.516120 16 1 0 0.904020 0.892405 -0.831789 17 1 0 3.069517 -0.306257 -1.282610 18 1 0 3.065456 -2.807115 -1.273012 19 1 0 0.895908 -3.995000 -0.813712 20 1 0 -1.217505 -0.400960 -0.843660 21 6 0 -0.371117 -2.312321 -1.461041 22 1 0 -0.567053 -2.686178 -2.505833 23 1 0 -1.218662 -2.695578 -0.829522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.325390 1.399605 0.000000 4 C 2.278599 2.325946 1.489906 0.000000 5 O 1.409798 2.360100 2.359806 1.409717 0.000000 6 H 2.250599 1.092138 2.234026 3.353332 3.349122 7 H 3.353299 2.233210 1.092342 2.250354 3.349201 8 O 3.406494 3.533622 2.504425 1.220101 2.235402 9 O 1.220169 2.504307 3.533209 3.406443 2.235303 10 C 3.473774 3.191479 2.844191 2.948431 3.340160 11 C 3.769595 2.933862 2.191881 2.836606 3.711211 12 C 4.174887 2.984721 2.628017 3.767905 4.526762 13 C 3.778785 2.636946 2.981242 4.177941 4.535284 14 C 2.852064 2.200000 2.939944 3.788702 3.733035 15 H 4.560166 4.282466 3.899779 3.968642 4.379427 16 H 4.449959 3.670519 2.575556 2.948479 4.094349 17 H 5.069391 3.750951 3.241818 4.463873 5.387145 18 H 4.482642 3.254342 3.745749 5.071281 5.399678 19 H 2.974972 2.583668 3.676470 4.473665 4.126662 20 H 3.307530 3.397177 2.896347 2.417035 2.744368 21 C 2.941992 2.840628 3.198456 3.494572 3.351709 22 H 3.964688 3.899033 4.289407 4.579904 4.391037 23 H 2.402117 2.884198 3.404332 3.336007 2.762300 6 7 8 9 10 6 H 0.000000 7 H 2.712238 0.000000 8 O 4.539949 2.927663 0.000000 9 O 2.928465 4.540543 4.439264 0.000000 10 C 4.038433 3.500226 3.482064 4.322255 0.000000 11 C 3.631461 2.412113 3.375345 4.836384 1.489255 12 C 3.265711 2.604459 4.507427 5.158097 2.492293 13 C 2.615256 3.253624 5.160351 4.520279 2.889637 14 C 2.409733 3.630124 4.858349 3.387504 2.519576 15 H 5.062272 4.423237 4.304620 5.323194 1.126698 16 H 4.411722 2.492095 3.098193 5.588530 2.203887 17 H 3.865139 2.834740 5.086761 6.092201 3.476350 18 H 2.852055 3.846545 6.090832 5.112259 3.985998 19 H 2.483164 4.407240 5.615466 3.126590 3.505296 20 H 4.406365 3.648834 2.705834 4.151923 1.124082 21 C 3.488692 4.045142 4.352645 3.464136 1.520875 22 H 4.415042 5.068862 5.353297 4.288840 2.169756 23 H 3.624333 4.413645 4.194382 2.671730 2.180947 11 12 13 14 15 11 C 0.000000 12 C 1.384795 0.000000 13 C 2.395668 1.406325 0.000000 14 C 2.717502 2.395489 1.384400 0.000000 15 H 2.115646 2.983353 3.475317 3.257135 0.000000 16 H 1.102358 2.166457 3.401106 3.807789 2.590320 17 H 2.167615 1.099639 2.174084 3.390329 3.832762 18 H 3.390294 2.173887 1.099600 2.167392 4.510184 19 H 3.807125 3.400675 2.166081 1.102266 4.213170 20 H 2.155569 3.388743 3.835357 3.298805 1.798197 21 C 2.520370 2.890342 2.492963 1.488858 2.169698 22 H 3.260871 3.479791 2.987987 2.116561 2.260621 23 H 3.297523 3.833880 3.386881 2.153574 2.904259 16 17 18 19 20 16 H 0.000000 17 H 2.515832 0.000000 18 H 4.307312 2.500880 0.000000 19 H 4.887445 4.307118 2.515744 0.000000 20 H 2.484713 4.310475 4.931296 4.169476 0.000000 21 C 3.506024 3.986740 3.477098 2.203587 2.179640 22 H 4.215773 4.514969 3.837916 2.591630 2.899677 23 H 4.168861 4.929769 4.308456 2.481966 2.294662 21 22 23 21 C 0.000000 22 H 1.126832 0.000000 23 H 1.124293 1.798528 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 -1.418636 1.143958 -0.238859 2 6 0 -0.295383 0.695843 -1.108852 3 6 0 -0.301489 -0.703733 -1.102258 4 6 0 -1.432566 -1.134591 -0.233439 5 8 0 -2.077492 0.009842 0.278072 6 1 0 0.091233 1.347511 -1.895379 7 1 0 0.079692 -1.364678 -1.883963 8 8 0 -1.898900 -2.211357 0.100859 9 8 0 -1.870293 2.227807 0.092937 10 6 0 0.958654 -0.746241 1.447184 11 6 0 1.367891 -1.363971 0.155358 12 6 0 2.288980 -0.728382 -0.660288 13 6 0 2.305721 0.677755 -0.675938 14 6 0 1.402175 1.353162 0.126554 15 1 0 1.676014 -1.115466 2.233642 16 1 0 1.190031 -2.448236 0.066316 17 1 0 2.872425 -1.291086 -1.403365 18 1 0 2.901930 1.209461 -1.431546 19 1 0 1.248130 2.438560 0.011793 20 1 0 -0.057012 -1.117576 1.753926 21 6 0 0.975640 0.774447 1.430339 22 1 0 1.697776 1.144947 2.212003 23 1 0 -0.032652 1.176745 1.722809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175831 0.8805606 0.6754260 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5062101662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508360999484E-01 A.U. after 13 cycles Convg = 0.4201D-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 0.000562136 0.000010902 0.000072171 2 6 -0.000396795 0.002107160 0.008000287 3 6 -0.000269386 -0.002069323 0.008618468 4 6 0.000260214 -0.000227701 -0.000232279 5 8 -0.000123874 0.000043033 -0.000137168 6 1 0.000081814 0.000161829 -0.000077062 7 1 0.000061536 -0.000130903 -0.000079422 8 8 -0.000103667 0.000012060 -0.000097935 9 8 -0.000128419 0.000012536 -0.000032245 10 6 -0.000311789 0.000661639 -0.000009999 11 6 -0.000082252 0.002689189 -0.008447883 12 6 0.000228720 -0.000301043 0.000057306 13 6 0.000117622 0.000291623 0.000048558 14 6 -0.000031868 -0.002676786 -0.007972291 15 1 0.000141565 -0.000138615 0.000024391 16 1 0.000013885 0.000019519 0.000079191 17 1 -0.000056238 0.000037481 -0.000056567 18 1 -0.000046502 -0.000063147 -0.000047747 19 1 0.000031939 -0.000028160 0.000061059 20 1 0.000134910 -0.000117275 0.000257718 21 6 -0.000256989 -0.000727421 -0.000089788 22 1 0.000196971 0.000153980 0.000133354 23 1 -0.000023534 0.000279423 -0.000072116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618468 RMS 0.002081372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008180864 RMS 0.000997379 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -8.47D-06 DEPred=-6.11D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 4.0363D+00 6.3850D-02 Trust test= 1.39D+00 RLast= 2.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00910 0.01336 0.01592 0.01673 0.01797 Eigenvalues --- 0.01979 0.02098 0.02231 0.02282 0.02350 Eigenvalues --- 0.02466 0.02583 0.03333 0.03726 0.03880 Eigenvalues --- 0.04060 0.05290 0.05647 0.05932 0.07185 Eigenvalues --- 0.07428 0.08573 0.11013 0.12595 0.12988 Eigenvalues --- 0.13888 0.14842 0.14970 0.15478 0.15707 Eigenvalues --- 0.16017 0.17884 0.18580 0.19922 0.20548 Eigenvalues --- 0.20878 0.21878 0.22249 0.28754 0.30694 Eigenvalues --- 0.30974 0.31650 0.32393 0.33340 0.33651 Eigenvalues --- 0.33683 0.33726 0.34121 0.34721 0.34900 Eigenvalues --- 0.36512 0.37625 0.40787 0.42473 0.45850 Eigenvalues --- 0.48171 0.52342 0.58232 0.68290 0.97392 Eigenvalues --- 1.152531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.89934167D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08613 -1.01296 -0.30927 0.22106 0.01504 Iteration 1 RMS(Cart)= 0.00347862 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81524 -0.00031 0.00034 -0.00108 -0.00074 2.81450 R2 2.66413 0.00007 0.00006 0.00001 0.00008 2.66421 R3 2.30578 0.00004 0.00028 -0.00019 0.00009 2.30587 R4 4.53934 0.00041 -0.00937 0.00178 -0.00760 4.53175 R5 2.64487 0.00017 0.00002 0.00014 0.00016 2.64503 R6 2.06384 -0.00005 -0.00013 -0.00004 -0.00017 2.06367 R7 4.15740 0.00795 0.00000 0.00000 0.00000 4.15740 R8 2.81551 -0.00033 -0.00017 -0.00057 -0.00074 2.81478 R9 2.06423 -0.00004 0.00001 -0.00020 -0.00019 2.06404 R10 4.14206 0.00818 0.00000 0.00000 0.00000 4.14206 R11 2.66398 -0.00004 0.00016 -0.00012 0.00004 2.66402 R12 2.30566 0.00004 0.00014 0.00000 0.00013 2.30579 R13 4.56753 0.00023 -0.01306 -0.00100 -0.01406 4.55348 R14 2.81428 -0.00009 -0.00011 0.00034 0.00024 2.81452 R15 2.12915 -0.00009 -0.00025 -0.00004 -0.00029 2.12886 R16 2.12421 0.00010 -0.00015 0.00007 -0.00007 2.12413 R17 2.87404 0.00036 0.00051 0.00078 0.00129 2.87532 R18 2.61688 0.00022 -0.00015 0.00031 0.00016 2.61704 R19 2.08315 0.00003 0.00009 -0.00005 0.00005 2.08320 R20 2.65757 -0.00006 -0.00004 -0.00020 -0.00024 2.65733 R21 2.07802 -0.00003 -0.00019 0.00013 -0.00005 2.07797 R22 2.61614 0.00016 -0.00021 0.00021 0.00001 2.61614 R23 2.07794 -0.00001 -0.00004 0.00003 -0.00001 2.07794 R24 2.08298 0.00004 0.00024 -0.00022 0.00002 2.08301 R25 2.81353 -0.00006 0.00025 -0.00023 0.00002 2.81355 R26 2.12940 -0.00021 -0.00055 0.00000 -0.00054 2.12886 R27 2.12461 0.00002 -0.00045 -0.00011 -0.00056 2.12404 A1 1.90130 -0.00005 0.00004 -0.00016 -0.00012 1.90118 A2 2.35334 0.00017 0.00014 0.00026 0.00040 2.35373 A3 1.61679 0.00063 0.00220 0.00148 0.00369 1.62047 A4 2.02849 -0.00013 -0.00017 -0.00009 -0.00026 2.02823 A5 1.55199 -0.00041 -0.00354 -0.00270 -0.00625 1.54574 A6 1.55018 -0.00022 -0.00011 -0.00045 -0.00056 1.54962 A7 1.86999 -0.00001 0.00004 0.00010 0.00013 1.87012 A8 2.10365 0.00016 0.00036 0.00088 0.00124 2.10489 A9 2.21632 -0.00012 0.00027 -0.00073 -0.00047 2.21585 A10 1.87050 0.00005 -0.00015 0.00016 0.00001 1.87051 A11 2.21450 -0.00010 0.00063 -0.00084 -0.00021 2.21430 A12 2.10278 0.00014 0.00084 0.00060 0.00144 2.10421 A13 1.90089 -0.00004 0.00037 -0.00039 -0.00002 1.90086 A14 2.35342 0.00009 -0.00013 0.00040 0.00027 2.35369 A15 1.61621 0.00063 0.00295 0.00112 0.00407 1.62028 A16 2.02882 -0.00005 -0.00023 0.00001 -0.00022 2.02860 A17 1.52708 -0.00029 0.00089 0.00056 0.00145 1.52854 A18 1.56924 -0.00027 -0.00421 -0.00289 -0.00710 1.56214 A19 1.88202 0.00005 -0.00027 0.00028 0.00001 1.88203 A20 1.86983 -0.00025 -0.00018 -0.00031 -0.00048 1.86935 A21 1.92620 0.00037 -0.00020 0.00072 0.00052 1.92673 A22 1.98457 0.00002 -0.00008 -0.00015 -0.00023 1.98434 A23 1.85100 0.00008 0.00167 0.00014 0.00181 1.85281 A24 1.90528 0.00008 -0.00019 -0.00059 -0.00078 1.90450 A25 1.92135 -0.00030 -0.00087 0.00017 -0.00070 1.92065 A26 2.09823 -0.00007 -0.00018 0.00016 -0.00002 2.09821 A27 2.01941 0.00005 -0.00005 0.00029 0.00023 2.01964 A28 2.10736 0.00004 0.00021 0.00008 0.00029 2.10765 A29 2.06393 0.00003 0.00025 -0.00008 0.00017 2.06410 A30 2.11304 -0.00007 -0.00017 -0.00003 -0.00021 2.11284 A31 2.09187 0.00004 0.00003 0.00021 0.00024 2.09211 A32 2.06415 0.00009 0.00020 0.00009 0.00030 2.06445 A33 2.09161 0.00003 0.00009 0.00013 0.00022 2.09182 A34 2.11332 -0.00011 -0.00015 -0.00027 -0.00042 2.11290 A35 2.10745 0.00001 0.00026 -0.00008 0.00018 2.10763 A36 2.10013 -0.00010 -0.00010 -0.00008 -0.00018 2.09995 A37 2.01960 0.00008 0.00022 0.00000 0.00022 2.01982 A38 1.86729 0.00136 0.00168 -0.00124 0.00045 1.86774 A39 1.98400 0.00002 0.00018 -0.00014 0.00004 1.98405 A40 1.90523 0.00008 -0.00011 -0.00035 -0.00046 1.90477 A41 1.92291 -0.00023 -0.00128 0.00006 -0.00122 1.92169 A42 1.87136 -0.00022 -0.00032 -0.00039 -0.00071 1.87065 A43 1.92372 0.00032 0.00002 0.00041 0.00043 1.92415 A44 1.85108 0.00003 0.00164 0.00042 0.00206 1.85314 A45 1.87563 0.00128 0.00128 -0.00146 -0.00019 1.87544 D1 0.00283 -0.00005 0.00092 0.00001 0.00094 0.00376 D2 2.72378 -0.00001 0.00238 0.00030 0.00269 2.72647 D3 -3.12622 0.00005 -0.00002 -0.00149 -0.00151 -3.12774 D4 -0.40527 0.00009 0.00144 -0.00120 0.00024 -0.40503 D5 1.56951 -0.00027 -0.00207 -0.00234 -0.00441 1.56509 D6 -1.99272 -0.00023 -0.00061 -0.00205 -0.00266 -1.99539 D7 -0.00954 0.00017 0.00054 -0.00049 0.00005 -0.00949 D8 3.12214 0.00010 0.00129 0.00070 0.00199 3.12413 D9 -1.62250 -0.00035 -0.00058 -0.00114 -0.00171 -1.62422 D10 -0.08397 0.00023 0.00379 0.00168 0.00547 -0.07849 D11 1.81684 0.00016 0.00367 0.00140 0.00506 1.82191 D12 -2.43723 0.00006 0.00362 0.00141 0.00504 -2.43219 D13 0.00467 -0.00009 -0.00192 0.00044 -0.00148 0.00319 D14 2.68524 0.00015 0.00125 0.00048 0.00174 2.68698 D15 -2.68096 -0.00022 -0.00353 -0.00040 -0.00393 -2.68489 D16 -0.00039 0.00001 -0.00036 -0.00036 -0.00071 -0.00110 D17 -0.01072 0.00020 0.00232 -0.00076 0.00156 -0.00915 D18 3.11854 0.00004 0.00338 0.00121 0.00459 3.12313 D19 -1.55083 0.00029 0.00036 -0.00172 -0.00136 -1.55220 D20 -2.72668 0.00005 -0.00057 -0.00035 -0.00092 -2.72760 D21 0.40258 -0.00011 0.00049 0.00162 0.00210 0.40469 D22 2.01639 0.00014 -0.00253 -0.00131 -0.00385 2.01254 D23 0.01243 -0.00023 -0.00173 0.00076 -0.00097 0.01146 D24 -3.11941 -0.00010 -0.00256 -0.00080 -0.00336 -3.12277 D25 1.61628 0.00034 0.00168 0.00215 0.00384 1.62011 D26 0.05637 -0.00012 0.00161 0.00135 0.00296 0.05934 D27 -1.84309 -0.00005 0.00130 0.00176 0.00305 -1.84004 D28 2.41073 -0.00002 0.00133 0.00162 0.00295 2.41368 D29 -1.55842 0.00002 0.00064 0.00069 0.00132 -1.55709 D30 1.22607 0.00006 0.00063 0.00224 0.00287 1.22894 D31 2.71710 -0.00012 -0.00114 0.00032 -0.00082 2.71628 D32 -0.78160 -0.00008 -0.00115 0.00187 0.00072 -0.78088 D33 0.54822 -0.00004 0.00022 -0.00036 -0.00013 0.54809 D34 -2.95048 0.00001 0.00022 0.00120 0.00141 -2.94907 D35 -0.74112 -0.00046 -0.00026 -0.00114 -0.00140 -0.74253 D36 -2.76062 -0.00039 -0.00088 -0.00122 -0.00210 -2.76272 D37 1.46366 -0.00038 -0.00114 -0.00069 -0.00183 1.46183 D38 -0.00304 0.00004 -0.00050 0.00036 -0.00014 -0.00317 D39 -2.09118 0.00025 -0.00014 0.00119 0.00105 -2.09013 D40 2.16598 0.00030 -0.00133 0.00085 -0.00048 2.16549 D41 2.08357 -0.00020 -0.00091 -0.00053 -0.00145 2.08212 D42 -0.00457 0.00001 -0.00055 0.00029 -0.00026 -0.00483 D43 -2.03060 0.00005 -0.00174 -0.00005 -0.00179 -2.03239 D44 -2.17453 -0.00023 0.00050 -0.00061 -0.00011 -2.17464 D45 2.02051 -0.00002 0.00086 0.00022 0.00108 2.02159 D46 -0.00552 0.00002 -0.00033 -0.00013 -0.00046 -0.00598 D47 -0.57179 -0.00001 -0.00036 0.00071 0.00035 -0.57144 D48 2.75126 -0.00003 -0.00103 0.00011 -0.00093 2.75033 D49 2.94503 -0.00005 -0.00029 -0.00097 -0.00126 2.94377 D50 -0.01511 -0.00007 -0.00097 -0.00157 -0.00254 -0.01765 D51 0.00193 0.00001 0.00060 -0.00108 -0.00048 0.00146 D52 -2.96196 -0.00001 -0.00028 -0.00072 -0.00100 -2.96296 D53 2.96434 0.00002 0.00125 -0.00051 0.00074 2.96508 D54 0.00045 0.00000 0.00037 -0.00015 0.00022 0.00066 D55 -2.94217 0.00001 0.00033 0.00068 0.00101 -2.94116 D56 0.56776 0.00000 -0.00094 0.00118 0.00024 0.56801 D57 0.01941 0.00005 0.00124 0.00037 0.00160 0.02102 D58 -2.75384 0.00004 -0.00003 0.00087 0.00084 -2.75300 D59 -0.54284 -0.00002 0.00089 -0.00072 0.00017 -0.54267 D60 1.56444 -0.00005 0.00065 -0.00151 -0.00087 1.56357 D61 -2.71141 0.00002 0.00242 -0.00102 0.00141 -2.71001 D62 2.94936 -0.00001 -0.00033 -0.00023 -0.00056 2.94880 D63 -1.22655 -0.00005 -0.00057 -0.00102 -0.00160 -1.22814 D64 0.78079 0.00003 0.00120 -0.00053 0.00068 0.78146 D65 -1.44250 0.00032 -0.00165 -0.00152 -0.00317 -1.44567 D66 0.76088 0.00041 -0.00232 -0.00136 -0.00368 0.75720 D67 2.78099 0.00032 -0.00178 -0.00138 -0.00317 2.77782 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.018779 0.001800 NO RMS Displacement 0.003477 0.001200 NO Predicted change in Energy=-5.322801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482938 -2.662912 1.456134 2 6 0 0.895224 -2.238769 1.083305 3 6 0 0.908277 -0.839164 1.074992 4 6 0 -0.460470 -0.384387 1.446973 5 8 0 -1.275255 -1.514822 1.660509 6 1 0 1.745932 -2.902323 1.252298 7 1 0 1.772191 -0.190871 1.237358 8 8 0 -0.993097 0.701935 1.605187 9 8 0 -1.037723 -3.737023 1.621726 10 6 0 -0.367735 -0.789412 -1.465411 11 6 0 0.922165 -0.193132 -1.019475 12 6 0 2.115454 -0.853380 -1.260358 13 6 0 2.111252 -2.259563 -1.255193 14 6 0 0.914327 -2.911092 -1.011359 15 1 0 -0.556354 -0.424536 -2.514404 16 1 0 0.906944 0.892687 -0.829704 17 1 0 3.070384 -0.308688 -1.284145 18 1 0 3.063066 -2.809831 -1.274328 19 1 0 0.892982 -3.994858 -0.811327 20 1 0 -1.216616 -0.398498 -0.840863 21 6 0 -0.372760 -2.310943 -1.458524 22 1 0 -0.568857 -2.684311 -2.503151 23 1 0 -1.220073 -2.691649 -0.825681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489372 0.000000 3 C 2.325253 1.399690 0.000000 4 C 2.278654 2.325703 1.489517 0.000000 5 O 1.409839 2.359712 2.359482 1.409736 0.000000 6 H 2.250939 1.092047 2.233770 3.353522 3.349532 7 H 3.353275 2.233090 1.092243 2.250814 3.349452 8 O 3.406563 3.533534 2.504260 1.220172 2.235327 9 O 1.220214 2.504186 3.533188 3.406454 2.235196 10 C 3.472563 3.192437 2.843295 2.941874 3.334844 11 C 3.768656 2.933776 2.191881 2.834012 3.709156 12 C 4.171975 2.983458 2.628943 3.766295 4.523923 13 C 3.774096 2.635854 2.982356 4.175134 4.530385 14 C 2.846483 2.200000 2.940371 3.783874 3.725952 15 H 4.558606 4.282760 3.898824 3.962741 4.374408 16 H 4.449619 3.669572 2.574330 2.946862 4.093806 17 H 5.067307 3.749847 3.243708 4.464490 5.386123 18 H 4.477851 3.253319 3.747792 5.069868 5.395493 19 H 2.967931 2.583309 3.676525 4.468474 4.118471 20 H 3.307876 3.398365 2.894798 2.409595 2.739796 21 C 2.937899 2.841458 3.197795 3.487295 3.343153 22 H 3.960275 3.899321 4.288310 4.572185 4.382096 23 H 2.398098 2.885101 3.402077 3.326471 2.751201 6 7 8 9 10 6 H 0.000000 7 H 2.711621 0.000000 8 O 4.540649 2.929031 0.000000 9 O 2.929494 4.540765 4.439213 0.000000 10 C 4.039545 3.498928 3.470413 4.320615 0.000000 11 C 3.630325 2.411606 3.370197 4.834901 1.489380 12 C 3.263151 2.606787 4.504825 5.154060 2.492461 13 C 2.614213 3.256879 5.156475 4.513933 2.889795 14 C 2.411594 3.632116 4.851654 3.380208 2.520193 15 H 5.062410 4.421815 4.293101 5.320889 1.126543 16 H 4.409165 2.489075 3.094388 5.587974 2.204175 17 H 3.861950 2.838515 5.087385 6.088852 3.476293 18 H 2.850830 3.851477 6.089053 5.105221 3.986101 19 H 2.485901 4.409131 5.608628 3.116705 3.506012 20 H 4.407624 3.646242 2.691482 4.152360 1.124042 21 C 3.491008 4.045158 4.341495 3.458875 1.521556 22 H 4.416919 5.068448 5.340888 4.282832 2.169792 23 H 3.627611 4.411764 4.180556 2.667557 2.180422 11 12 13 14 15 11 C 0.000000 12 C 1.384879 0.000000 13 C 2.395752 1.406199 0.000000 14 C 2.717984 2.395597 1.384403 0.000000 15 H 2.115273 2.982464 3.474055 3.256533 0.000000 16 H 1.102382 2.166727 3.401188 3.808121 2.591242 17 H 2.167544 1.099612 2.174095 3.390501 3.831473 18 H 3.390504 2.173906 1.099596 2.167137 4.508617 19 H 3.807532 3.400728 2.166206 1.102279 4.212867 20 H 2.156029 3.389038 3.835353 3.298957 1.799268 21 C 2.520857 2.890496 2.492849 1.488868 2.169591 22 H 3.260432 3.478846 2.986770 2.115823 2.259838 23 H 3.296866 3.833264 3.386577 2.153671 2.903810 16 17 18 19 20 16 H 0.000000 17 H 2.516007 0.000000 18 H 4.307573 2.501173 0.000000 19 H 4.887600 4.307260 2.515536 0.000000 20 H 2.485315 4.310792 4.931338 4.169542 0.000000 21 C 3.506609 3.986813 3.476740 2.203755 2.179689 22 H 4.215843 4.513717 3.836226 2.591675 2.899609 23 H 4.167934 4.929170 4.308194 2.482653 2.293203 21 22 23 21 C 0.000000 22 H 1.126545 0.000000 23 H 1.123995 1.799456 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 -1.417849 1.143197 -0.240037 2 6 0 -0.295149 0.696932 -1.111024 3 6 0 -0.300247 -0.702741 -1.106222 4 6 0 -1.428901 -1.135426 -0.235829 5 8 0 -2.074844 0.007932 0.276855 6 1 0 0.092538 1.349418 -1.896216 7 1 0 0.082318 -1.362172 -1.888391 8 8 0 -1.891571 -2.212947 0.101373 9 8 0 -1.869514 2.226207 0.094646 10 6 0 0.955211 -0.751502 1.444420 11 6 0 1.369331 -1.363079 0.151080 12 6 0 2.290479 -0.721560 -0.659986 13 6 0 2.303518 0.684543 -0.669995 14 6 0 1.396195 1.354709 0.132635 15 1 0 1.672851 -1.120749 2.230391 16 1 0 1.193608 -2.447260 0.056632 17 1 0 2.877846 -1.279961 -1.403179 18 1 0 2.900630 1.221041 -1.421486 19 1 0 1.238980 2.440000 0.021074 20 1 0 -0.060369 -1.126032 1.747397 21 6 0 0.967996 0.769958 1.433189 22 1 0 1.687982 1.139000 2.217110 23 1 0 -0.042448 1.166984 1.724289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173380 0.8824776 0.6765922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6466133355 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508439094444E-01 A.U. after 11 cycles Convg = 0.7670D-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 0.000305878 -0.000103786 0.000124603 2 6 -0.000249348 0.002246274 0.007990743 3 6 -0.000067199 -0.002275209 0.008458874 4 6 0.000030599 -0.000044110 -0.000135146 5 8 -0.000169773 0.000049322 -0.000039894 6 1 0.000088303 0.000103140 -0.000050377 7 1 0.000071650 -0.000082937 -0.000013029 8 8 -0.000039137 -0.000033035 0.000023662 9 8 -0.000068548 0.000026531 0.000048031 10 6 -0.000022794 0.000210236 -0.000043601 11 6 -0.000107549 0.002559328 -0.008387041 12 6 0.000088279 -0.000094247 -0.000029678 13 6 0.000141739 0.000148046 -0.000000451 14 6 -0.000011004 -0.002590357 -0.007911152 15 1 0.000022473 -0.000052043 0.000015176 16 1 0.000015217 0.000002448 -0.000006787 17 1 -0.000030035 0.000027017 -0.000012904 18 1 -0.000012135 -0.000041148 -0.000020083 19 1 0.000025510 -0.000021111 0.000032919 20 1 0.000116929 -0.000034514 0.000081478 21 6 -0.000009278 -0.000178727 -0.000038464 22 1 0.000048328 0.000069163 0.000043494 23 1 -0.000168107 0.000109718 -0.000130373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458874 RMS 0.002058385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008294675 RMS 0.001002081 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.81D-06 DEPred=-5.32D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 4.0363D+00 8.0993D-02 Trust test= 1.47D+00 RLast= 2.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00889 0.01334 0.01589 0.01666 0.01795 Eigenvalues --- 0.01997 0.02095 0.02215 0.02286 0.02349 Eigenvalues --- 0.02441 0.02617 0.03273 0.03619 0.03855 Eigenvalues --- 0.04131 0.05144 0.05540 0.05780 0.07186 Eigenvalues --- 0.07359 0.08568 0.10705 0.12464 0.12995 Eigenvalues --- 0.13644 0.14829 0.14948 0.15143 0.15706 Eigenvalues --- 0.15902 0.17798 0.18484 0.19842 0.20546 Eigenvalues --- 0.20874 0.21734 0.22484 0.28017 0.30681 Eigenvalues --- 0.30954 0.31715 0.32443 0.33098 0.33620 Eigenvalues --- 0.33674 0.33739 0.34162 0.34731 0.34878 Eigenvalues --- 0.36889 0.37114 0.40832 0.42407 0.45420 Eigenvalues --- 0.48139 0.52223 0.58695 0.67758 0.97615 Eigenvalues --- 1.166211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.11299816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27626 -0.22291 -0.16233 0.03995 0.06904 Iteration 1 RMS(Cart)= 0.00133778 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81450 -0.00014 -0.00033 -0.00002 -0.00035 2.81415 R2 2.66421 0.00011 0.00018 0.00007 0.00025 2.66446 R3 2.30587 0.00001 0.00014 -0.00009 0.00004 2.30591 R4 4.53175 0.00050 -0.00056 0.00192 0.00136 4.53311 R5 2.64503 0.00012 0.00030 0.00017 0.00047 2.64550 R6 2.06367 0.00000 -0.00007 0.00004 -0.00002 2.06365 R7 4.15740 0.00795 0.00000 0.00000 0.00000 4.15740 R8 2.81478 -0.00009 -0.00031 0.00012 -0.00019 2.81459 R9 2.06404 0.00001 -0.00006 0.00006 0.00000 2.06404 R10 4.14206 0.00829 0.00000 0.00000 0.00000 4.14206 R11 2.66402 0.00004 0.00015 -0.00008 0.00007 2.66408 R12 2.30579 -0.00001 0.00012 -0.00012 0.00000 2.30579 R13 4.55348 0.00037 -0.00173 0.00016 -0.00157 4.55190 R14 2.81452 -0.00019 0.00000 -0.00032 -0.00032 2.81420 R15 2.12886 -0.00003 -0.00018 0.00001 -0.00016 2.12869 R16 2.12413 0.00015 -0.00012 -0.00021 -0.00033 2.12380 R17 2.87532 0.00007 0.00072 -0.00028 0.00044 2.87576 R18 2.61704 0.00008 0.00017 0.00003 0.00020 2.61724 R19 2.08320 0.00000 0.00003 -0.00005 -0.00001 2.08319 R20 2.65733 -0.00001 -0.00019 -0.00014 -0.00033 2.65700 R21 2.07797 -0.00001 -0.00005 -0.00002 -0.00007 2.07790 R22 2.61614 0.00016 0.00010 0.00022 0.00032 2.61646 R23 2.07794 0.00001 0.00001 0.00000 0.00001 2.07795 R24 2.08301 0.00003 0.00005 0.00002 0.00007 2.08308 R25 2.81355 -0.00001 -0.00003 0.00019 0.00016 2.81371 R26 2.12886 -0.00007 -0.00041 0.00013 -0.00028 2.12859 R27 2.12404 0.00025 -0.00019 0.00009 -0.00010 2.12394 A1 1.90118 -0.00003 -0.00002 -0.00004 -0.00006 1.90112 A2 2.35373 0.00012 0.00033 0.00021 0.00054 2.35427 A3 1.62047 0.00052 0.00074 0.00039 0.00113 1.62160 A4 2.02823 -0.00009 -0.00030 -0.00016 -0.00046 2.02777 A5 1.54574 -0.00036 -0.00147 -0.00158 -0.00305 1.54269 A6 1.54962 -0.00013 -0.00008 0.00019 0.00011 1.54973 A7 1.87012 0.00002 0.00007 0.00010 0.00017 1.87029 A8 2.10489 0.00010 0.00081 0.00049 0.00130 2.10619 A9 2.21585 -0.00009 -0.00072 -0.00041 -0.00113 2.21472 A10 1.87051 0.00002 -0.00004 -0.00017 -0.00021 1.87030 A11 2.21430 -0.00007 -0.00044 -0.00038 -0.00082 2.21348 A12 2.10421 0.00011 0.00081 0.00047 0.00128 2.10549 A13 1.90086 -0.00003 0.00005 0.00010 0.00015 1.90102 A14 2.35369 0.00009 0.00012 0.00015 0.00026 2.35395 A15 1.62028 0.00053 0.00048 0.00049 0.00097 1.62125 A16 2.02860 -0.00006 -0.00016 -0.00024 -0.00041 2.02819 A17 1.52854 -0.00026 0.00031 0.00046 0.00076 1.52930 A18 1.56214 -0.00017 -0.00095 -0.00094 -0.00189 1.56025 A19 1.88203 0.00003 -0.00006 0.00001 -0.00005 1.88198 A20 1.86935 -0.00024 -0.00017 0.00015 -0.00002 1.86933 A21 1.92673 0.00031 0.00031 -0.00016 0.00014 1.92687 A22 1.98434 0.00006 -0.00015 0.00003 -0.00012 1.98422 A23 1.85281 0.00000 0.00113 -0.00034 0.00079 1.85360 A24 1.90450 0.00012 -0.00044 -0.00004 -0.00048 1.90402 A25 1.92065 -0.00026 -0.00058 0.00033 -0.00025 1.92040 A26 2.09821 -0.00001 -0.00012 -0.00006 -0.00018 2.09803 A27 2.01964 0.00001 0.00011 0.00000 0.00011 2.01974 A28 2.10765 0.00000 0.00002 -0.00015 -0.00014 2.10751 A29 2.06410 0.00000 0.00001 -0.00002 -0.00001 2.06409 A30 2.11284 -0.00003 -0.00017 -0.00011 -0.00028 2.11256 A31 2.09211 0.00004 0.00024 0.00012 0.00036 2.09247 A32 2.06445 0.00000 0.00007 -0.00008 -0.00001 2.06444 A33 2.09182 0.00004 0.00026 0.00014 0.00040 2.09222 A34 2.11290 -0.00004 -0.00028 -0.00001 -0.00029 2.11261 A35 2.10763 0.00000 0.00000 -0.00003 -0.00003 2.10760 A36 2.09995 -0.00005 -0.00014 -0.00010 -0.00024 2.09971 A37 2.01982 0.00005 0.00023 0.00013 0.00036 2.02017 A38 1.86774 0.00141 0.00027 -0.00050 -0.00023 1.86751 A39 1.98405 -0.00002 -0.00008 0.00000 -0.00008 1.98397 A40 1.90477 0.00011 -0.00030 -0.00032 -0.00062 1.90415 A41 1.92169 -0.00021 -0.00084 0.00011 -0.00073 1.92096 A42 1.87065 -0.00018 -0.00032 0.00003 -0.00029 1.87036 A43 1.92415 0.00035 0.00038 0.00054 0.00092 1.92507 A44 1.85314 -0.00005 0.00126 -0.00040 0.00087 1.85401 A45 1.87544 0.00133 -0.00017 -0.00096 -0.00114 1.87430 D1 0.00376 -0.00007 0.00017 0.00070 0.00087 0.00463 D2 2.72647 -0.00003 0.00028 0.00097 0.00125 2.72772 D3 -3.12774 0.00007 -0.00048 -0.00017 -0.00065 -3.12839 D4 -0.40503 0.00012 -0.00036 0.00010 -0.00026 -0.40529 D5 1.56509 -0.00028 -0.00113 -0.00084 -0.00197 1.56312 D6 -1.99539 -0.00023 -0.00101 -0.00057 -0.00159 -1.99697 D7 -0.00949 0.00018 0.00001 -0.00072 -0.00071 -0.01020 D8 3.12413 0.00006 0.00053 -0.00004 0.00049 3.12462 D9 -1.62422 -0.00025 -0.00027 -0.00059 -0.00086 -1.62508 D10 -0.07849 0.00015 0.00218 0.00093 0.00311 -0.07538 D11 1.82191 0.00009 0.00209 0.00081 0.00290 1.82480 D12 -2.43219 0.00002 0.00185 0.00070 0.00254 -2.42965 D13 0.00319 -0.00005 -0.00027 -0.00039 -0.00065 0.00253 D14 2.68698 0.00010 0.00072 -0.00043 0.00029 2.68727 D15 -2.68489 -0.00017 -0.00090 -0.00097 -0.00187 -2.68675 D16 -0.00110 -0.00001 0.00010 -0.00101 -0.00092 -0.00202 D17 -0.00915 0.00016 0.00029 -0.00005 0.00024 -0.00891 D18 3.12313 -0.00004 0.00064 0.00014 0.00078 3.12391 D19 -1.55220 0.00026 -0.00020 -0.00070 -0.00090 -1.55310 D20 -2.72760 0.00007 -0.00025 0.00025 -0.00001 -2.72761 D21 0.40469 -0.00013 0.00010 0.00043 0.00053 0.40521 D22 2.01254 0.00016 -0.00075 -0.00041 -0.00115 2.01139 D23 0.01146 -0.00021 -0.00018 0.00049 0.00030 0.01177 D24 -3.12277 -0.00005 -0.00046 0.00034 -0.00012 -3.12290 D25 1.62011 0.00027 0.00044 0.00115 0.00159 1.62170 D26 0.05934 -0.00014 0.00045 0.00130 0.00174 0.06108 D27 -1.84004 -0.00008 0.00040 0.00119 0.00159 -1.83845 D28 2.41368 -0.00004 0.00052 0.00140 0.00192 2.41560 D29 -1.55709 0.00000 0.00111 0.00054 0.00166 -1.55544 D30 1.22894 -0.00002 0.00112 -0.00013 0.00099 1.22993 D31 2.71628 -0.00003 -0.00029 0.00095 0.00066 2.71694 D32 -0.78088 -0.00004 -0.00027 0.00027 0.00000 -0.78088 D33 0.54809 0.00002 0.00035 0.00062 0.00097 0.54906 D34 -2.94907 0.00001 0.00037 -0.00006 0.00031 -2.94876 D35 -0.74253 -0.00052 0.00026 -0.00089 -0.00064 -0.74316 D36 -2.76272 -0.00039 -0.00033 -0.00080 -0.00112 -2.76384 D37 1.46183 -0.00040 -0.00014 -0.00073 -0.00087 1.46096 D38 -0.00317 0.00002 0.00004 -0.00044 -0.00040 -0.00357 D39 -2.09013 0.00018 0.00071 -0.00025 0.00046 -2.08967 D40 2.16549 0.00030 -0.00017 0.00036 0.00019 2.16568 D41 2.08212 -0.00016 -0.00058 -0.00026 -0.00083 2.08129 D42 -0.00483 0.00000 0.00009 -0.00006 0.00003 -0.00480 D43 -2.03239 0.00012 -0.00078 0.00054 -0.00024 -2.03264 D44 -2.17464 -0.00023 0.00020 -0.00050 -0.00030 -2.17495 D45 2.02159 -0.00007 0.00087 -0.00031 0.00056 2.02214 D46 -0.00598 0.00005 -0.00001 0.00030 0.00028 -0.00569 D47 -0.57144 -0.00003 -0.00048 -0.00042 -0.00090 -0.57234 D48 2.75033 -0.00002 -0.00097 -0.00042 -0.00139 2.74894 D49 2.94377 -0.00002 -0.00051 0.00026 -0.00025 2.94351 D50 -0.01765 -0.00002 -0.00100 0.00026 -0.00074 -0.01839 D51 0.00146 0.00001 0.00007 0.00006 0.00013 0.00158 D52 -2.96296 0.00000 -0.00025 -0.00021 -0.00046 -2.96342 D53 2.96508 0.00000 0.00051 0.00003 0.00054 2.96562 D54 0.00066 -0.00001 0.00020 -0.00025 -0.00005 0.00061 D55 -2.94116 0.00000 0.00068 0.00003 0.00071 -2.94045 D56 0.56801 0.00000 0.00038 0.00001 0.00039 0.56839 D57 0.02102 0.00002 0.00106 0.00032 0.00138 0.02240 D58 -2.75300 0.00002 0.00075 0.00030 0.00105 -2.75194 D59 -0.54267 -0.00002 -0.00037 0.00017 -0.00020 -0.54287 D60 1.56357 -0.00002 -0.00102 -0.00022 -0.00124 1.56233 D61 -2.71001 0.00000 0.00050 -0.00040 0.00010 -2.70991 D62 2.94880 -0.00001 -0.00061 0.00017 -0.00044 2.94836 D63 -1.22814 -0.00001 -0.00126 -0.00022 -0.00148 -1.22962 D64 0.78146 0.00001 0.00025 -0.00039 -0.00014 0.78132 D65 -1.44567 0.00032 -0.00121 -0.00105 -0.00225 -1.44793 D66 0.75720 0.00039 -0.00164 -0.00058 -0.00222 0.75498 D67 2.77782 0.00033 -0.00113 -0.00050 -0.00163 2.77620 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004959 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.285677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481413 -2.663878 1.456194 2 6 0 0.896299 -2.238398 1.083966 3 6 0 0.908179 -0.838536 1.075628 4 6 0 -0.461342 -0.385238 1.446160 5 8 0 -1.275265 -1.516437 1.659167 6 1 0 1.748423 -2.900256 1.252402 7 1 0 1.772050 -0.190235 1.238177 8 8 0 -0.995721 0.700387 1.603266 9 8 0 -1.035900 -3.738265 1.621145 10 6 0 -0.367517 -0.788589 -1.465326 11 6 0 0.922486 -0.193209 -1.019054 12 6 0 2.115452 -0.854081 -1.260423 13 6 0 2.110617 -2.260086 -1.255009 14 6 0 0.913331 -2.911094 -1.010596 15 1 0 -0.555037 -0.424443 -2.514677 16 1 0 0.908017 0.892607 -0.829246 17 1 0 3.070381 -0.309504 -1.285161 18 1 0 3.061947 -2.811172 -1.274946 19 1 0 0.891658 -3.994733 -0.809699 20 1 0 -1.216302 -0.397292 -0.841204 21 6 0 -0.373493 -2.310348 -1.457998 22 1 0 -0.568918 -2.683190 -2.502782 23 1 0 -1.221608 -2.689553 -0.825423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489187 0.000000 3 C 2.325439 1.399937 0.000000 4 C 2.278751 2.325635 1.489416 0.000000 5 O 1.409972 2.359613 2.359554 1.409771 0.000000 6 H 2.251572 1.092036 2.233371 3.353494 3.350090 7 H 3.353287 2.232866 1.092241 2.251516 3.349952 8 O 3.406526 3.533535 2.504301 1.220174 2.235078 9 O 1.220235 2.504308 3.533477 3.406396 2.235009 10 C 3.473465 3.193442 2.843650 2.940790 3.334101 11 C 3.768553 2.933629 2.191882 2.833573 3.708626 12 C 4.171221 2.983090 2.629617 3.766334 4.523238 13 C 3.772570 2.635496 2.983040 4.174487 4.528756 14 C 2.844552 2.200000 2.940723 3.782238 3.723259 15 H 4.559420 4.283345 3.899072 3.962139 4.374032 16 H 4.449981 3.669292 2.573986 2.947117 4.094192 17 H 5.066887 3.749670 3.244738 4.465302 5.386130 18 H 4.476184 3.253085 3.749028 5.069826 5.394142 19 H 2.964923 2.582769 3.676453 4.466314 4.114949 20 H 3.309911 3.399857 2.895230 2.408763 2.740039 21 C 2.937541 2.842381 3.198151 3.485383 3.340689 22 H 3.959990 3.899931 4.288307 4.570153 4.379733 23 H 2.398818 2.887012 3.402389 3.323848 2.748139 6 7 8 9 10 6 H 0.000000 7 H 2.710161 0.000000 8 O 4.540712 2.930368 0.000000 9 O 2.930988 4.540900 4.438870 0.000000 10 C 4.040098 3.499244 3.468133 4.321300 0.000000 11 C 3.629020 2.411817 3.369658 4.834599 1.489209 12 C 3.261262 2.607991 4.505162 5.152958 2.492270 13 C 2.613066 3.258049 5.155916 4.511967 2.889755 14 C 2.412190 3.632830 4.849696 3.377835 2.520393 15 H 5.062259 4.422002 4.291491 5.321435 1.126456 16 H 4.407420 2.488642 3.094880 5.588220 2.204088 17 H 3.859896 2.840268 5.088820 6.088068 3.475792 18 H 2.849696 3.853431 6.089320 5.102861 3.986015 19 H 2.486803 4.409431 5.606135 3.112918 3.506384 20 H 4.408810 3.646497 2.688677 4.154252 1.123867 21 C 3.492390 4.045688 4.338551 3.458157 1.521789 22 H 4.417986 5.068504 5.337638 4.282293 2.169421 23 H 3.630819 4.412146 4.176272 2.668329 2.180049 11 12 13 14 15 11 C 0.000000 12 C 1.384984 0.000000 13 C 2.395686 1.406024 0.000000 14 C 2.717914 2.395582 1.384573 0.000000 15 H 2.115049 2.981485 3.473048 3.256041 0.000000 16 H 1.102376 2.166733 3.401028 3.808026 2.591491 17 H 2.167439 1.099575 2.174127 3.390653 3.829958 18 H 3.390650 2.173998 1.099601 2.167122 4.507326 19 H 3.807409 3.400664 2.166370 1.102316 4.212701 20 H 2.155851 3.388951 3.835313 3.298974 1.799589 21 C 2.520815 2.890432 2.492896 1.488953 2.169370 22 H 3.259714 3.477777 2.985944 2.115567 2.258821 23 H 3.296417 3.833296 3.387139 2.154376 2.903209 16 17 18 19 20 16 H 0.000000 17 H 2.515701 0.000000 18 H 4.307672 2.501703 0.000000 19 H 4.887406 4.307413 2.515437 0.000000 20 H 2.485299 4.310506 4.931365 4.169660 0.000000 21 C 3.506639 3.986668 3.476576 2.204099 2.179574 22 H 4.215256 4.512370 3.834989 2.592288 2.899186 23 H 4.167396 4.929216 4.308794 2.483875 2.292322 21 22 23 21 C 0.000000 22 H 1.126399 0.000000 23 H 1.123942 1.799882 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 -1.417775 1.143082 -0.240478 2 6 0 -0.295336 0.697244 -1.111704 3 6 0 -0.300170 -0.702679 -1.107538 4 6 0 -1.428023 -1.135642 -0.236417 5 8 0 -2.073914 0.007441 0.277039 6 1 0 0.093363 1.349166 -1.896848 7 1 0 0.082856 -1.360967 -1.890442 8 8 0 -1.890200 -2.213148 0.101516 9 8 0 -1.869562 2.225670 0.095475 10 6 0 0.955355 -0.753678 1.443423 11 6 0 1.369999 -1.362603 0.149196 12 6 0 2.291099 -0.718911 -0.660381 13 6 0 2.302597 0.687043 -0.668437 14 6 0 1.393942 1.355166 0.134683 15 1 0 1.674022 -1.122612 2.228476 16 1 0 1.195464 -2.446803 0.052855 17 1 0 2.879780 -1.275959 -1.403495 18 1 0 2.899876 1.225619 -1.418314 19 1 0 1.235123 2.440357 0.024056 20 1 0 -0.059648 -1.129632 1.745919 21 6 0 0.966181 0.768046 1.434410 22 1 0 1.686255 1.136153 2.218479 23 1 0 -0.044892 1.162560 1.726535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172578 0.8828299 0.6768723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6718053007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508458011967E-01 A.U. after 12 cycles Convg = 0.7655D-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 0.000138285 -0.000071393 0.000068946 2 6 -0.000160465 0.002416753 0.007917286 3 6 -0.000079646 -0.002510619 0.008301811 4 6 -0.000022073 -0.000027898 -0.000080541 5 8 -0.000031646 0.000007626 -0.000023886 6 1 0.000027002 0.000037394 -0.000005859 7 1 0.000004222 -0.000032916 0.000004994 8 8 -0.000013864 0.000031584 0.000033625 9 8 0.000009719 0.000022668 0.000074112 10 6 0.000014320 -0.000023955 -0.000051730 11 6 0.000014539 0.002605400 -0.008312656 12 6 0.000064511 0.000004818 -0.000024809 13 6 0.000052458 -0.000006962 -0.000038663 14 6 -0.000013992 -0.002513339 -0.007808459 15 1 -0.000024037 0.000010059 -0.000009223 16 1 0.000012316 0.000013150 -0.000008258 17 1 0.000007760 0.000015393 0.000007631 18 1 -0.000002795 -0.000015582 0.000001986 19 1 0.000005995 0.000011027 -0.000003444 20 1 0.000029380 0.000031244 0.000087204 21 6 0.000105704 0.000000489 0.000002930 22 1 -0.000015295 -0.000019215 -0.000003502 23 1 -0.000122398 0.000014274 -0.000129494 ------------------------------------------------------------------- Cartesian Forces: Max 0.008312656 RMS 0.002039732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008232129 RMS 0.000993430 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.89D-06 DEPred=-1.29D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 4.0363D+00 3.3055D-02 Trust test= 1.47D+00 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00765 0.01152 0.01570 0.01664 0.01817 Eigenvalues --- 0.01958 0.02101 0.02257 0.02306 0.02363 Eigenvalues --- 0.02489 0.02616 0.03063 0.03661 0.03880 Eigenvalues --- 0.04113 0.05023 0.05525 0.06118 0.07210 Eigenvalues --- 0.07504 0.08629 0.09720 0.12487 0.13044 Eigenvalues --- 0.13315 0.14163 0.14931 0.14995 0.15715 Eigenvalues --- 0.15912 0.17511 0.18411 0.19765 0.20595 Eigenvalues --- 0.20888 0.21785 0.22848 0.28369 0.30860 Eigenvalues --- 0.31029 0.32157 0.32461 0.33116 0.33635 Eigenvalues --- 0.33674 0.33882 0.34266 0.34731 0.34922 Eigenvalues --- 0.36840 0.37971 0.42123 0.42409 0.45557 Eigenvalues --- 0.47755 0.52308 0.58439 0.66808 0.97724 Eigenvalues --- 1.166911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.58297228D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28463 -0.16814 -0.28821 0.15217 0.01955 Iteration 1 RMS(Cart)= 0.00099470 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81415 -0.00017 -0.00030 -0.00007 -0.00037 2.81379 R2 2.66446 0.00006 0.00009 0.00006 0.00014 2.66461 R3 2.30591 -0.00001 0.00000 0.00000 -0.00001 2.30590 R4 4.53311 0.00048 0.00141 0.00072 0.00213 4.53524 R5 2.64550 -0.00002 0.00022 0.00003 0.00025 2.64575 R6 2.06365 0.00000 -0.00002 -0.00001 -0.00003 2.06362 R7 4.15740 0.00789 0.00000 0.00000 0.00000 4.15740 R8 2.81459 -0.00009 -0.00019 0.00000 -0.00018 2.81440 R9 2.06404 -0.00002 -0.00003 -0.00002 -0.00005 2.06399 R10 4.14206 0.00823 0.00000 0.00000 0.00000 4.14206 R11 2.66408 0.00003 0.00000 0.00002 0.00002 2.66410 R12 2.30579 0.00004 0.00000 0.00004 0.00004 2.30583 R13 4.55190 0.00038 0.00062 -0.00081 -0.00019 4.55171 R14 2.81420 -0.00006 -0.00005 0.00009 0.00003 2.81423 R15 2.12869 0.00002 -0.00008 0.00009 0.00000 2.12870 R16 2.12380 0.00024 -0.00012 0.00009 -0.00003 2.12377 R17 2.87576 0.00003 0.00036 -0.00008 0.00028 2.87604 R18 2.61724 0.00006 0.00016 0.00008 0.00025 2.61749 R19 2.08319 0.00001 0.00001 0.00002 0.00003 2.08322 R20 2.65700 0.00006 -0.00011 0.00004 -0.00007 2.65693 R21 2.07790 0.00001 -0.00001 0.00002 0.00001 2.07790 R22 2.61646 0.00009 0.00018 0.00004 0.00022 2.61669 R23 2.07795 0.00001 0.00001 0.00000 0.00000 2.07795 R24 2.08308 -0.00001 0.00002 -0.00004 -0.00002 2.08306 R25 2.81371 -0.00008 0.00003 -0.00013 -0.00010 2.81361 R26 2.12859 0.00001 -0.00013 0.00006 -0.00008 2.12851 R27 2.12394 0.00027 -0.00002 -0.00003 -0.00005 2.12389 A1 1.90112 -0.00004 -0.00002 -0.00005 -0.00007 1.90105 A2 2.35427 0.00006 0.00025 0.00009 0.00033 2.35461 A3 1.62160 0.00049 0.00028 0.00032 0.00059 1.62219 A4 2.02777 -0.00002 -0.00022 -0.00004 -0.00026 2.02750 A5 1.54269 -0.00033 -0.00094 -0.00113 -0.00206 1.54063 A6 1.54973 -0.00009 0.00004 0.00072 0.00076 1.55049 A7 1.87029 0.00003 0.00005 0.00006 0.00012 1.87041 A8 2.10619 0.00002 0.00061 0.00019 0.00080 2.10699 A9 2.21472 -0.00001 -0.00060 -0.00013 -0.00073 2.21400 A10 1.87030 0.00006 -0.00006 -0.00003 -0.00009 1.87021 A11 2.21348 -0.00002 -0.00045 -0.00018 -0.00063 2.21285 A12 2.10549 0.00000 0.00054 0.00003 0.00058 2.10607 A13 1.90102 -0.00009 0.00002 -0.00001 0.00001 1.90103 A14 2.35395 0.00008 0.00014 -0.00001 0.00013 2.35408 A15 1.62125 0.00051 0.00003 0.00007 0.00010 1.62135 A16 2.02819 0.00000 -0.00015 0.00001 -0.00014 2.02805 A17 1.52930 -0.00023 0.00023 0.00047 0.00071 1.53000 A18 1.56025 -0.00017 -0.00034 -0.00042 -0.00076 1.55950 A19 1.88198 0.00004 0.00000 0.00002 0.00002 1.88200 A20 1.86933 -0.00024 -0.00005 0.00010 0.00006 1.86938 A21 1.92687 0.00030 0.00016 -0.00004 0.00012 1.92699 A22 1.98422 0.00006 -0.00005 -0.00002 -0.00007 1.98415 A23 1.85360 -0.00003 0.00039 -0.00025 0.00014 1.85374 A24 1.90402 0.00015 -0.00026 0.00008 -0.00018 1.90384 A25 1.92040 -0.00024 -0.00016 0.00011 -0.00005 1.92035 A26 2.09803 -0.00003 -0.00006 -0.00009 -0.00015 2.09788 A27 2.01974 0.00002 0.00008 0.00008 0.00016 2.01991 A28 2.10751 0.00001 -0.00005 -0.00006 -0.00011 2.10740 A29 2.06409 -0.00004 -0.00001 -0.00003 -0.00004 2.06405 A30 2.11256 0.00001 -0.00012 -0.00004 -0.00017 2.11239 A31 2.09247 0.00003 0.00018 0.00004 0.00023 2.09269 A32 2.06444 0.00001 0.00002 -0.00003 -0.00002 2.06442 A33 2.09222 0.00001 0.00019 0.00007 0.00026 2.09249 A34 2.11261 -0.00002 -0.00017 -0.00007 -0.00024 2.11237 A35 2.10760 0.00000 -0.00004 -0.00003 -0.00007 2.10753 A36 2.09971 -0.00001 -0.00011 -0.00007 -0.00018 2.09953 A37 2.02017 0.00001 0.00015 0.00001 0.00016 2.02034 A38 1.86751 0.00138 -0.00017 0.00005 -0.00012 1.86739 A39 1.98397 -0.00002 -0.00006 0.00004 -0.00002 1.98395 A40 1.90415 0.00014 -0.00027 0.00016 -0.00010 1.90404 A41 1.92096 -0.00018 -0.00033 0.00012 -0.00022 1.92075 A42 1.87036 -0.00018 -0.00015 0.00000 -0.00016 1.87020 A43 1.92507 0.00032 0.00037 0.00002 0.00040 1.92547 A44 1.85401 -0.00009 0.00047 -0.00036 0.00011 1.85412 A45 1.87430 0.00135 -0.00055 -0.00038 -0.00094 1.87337 D1 0.00463 -0.00010 0.00024 0.00013 0.00037 0.00500 D2 2.72772 -0.00004 0.00021 0.00036 0.00056 2.72829 D3 -3.12839 0.00008 -0.00031 0.00038 0.00007 -3.12832 D4 -0.40529 0.00014 -0.00034 0.00061 0.00027 -0.40502 D5 1.56312 -0.00028 -0.00066 -0.00096 -0.00162 1.56150 D6 -1.99697 -0.00022 -0.00069 -0.00073 -0.00142 -1.99839 D7 -0.01020 0.00019 -0.00032 -0.00037 -0.00069 -0.01089 D8 3.12462 0.00004 0.00011 -0.00057 -0.00045 3.12417 D9 -1.62508 -0.00022 -0.00029 -0.00032 -0.00061 -1.62569 D10 -0.07538 0.00011 0.00118 0.00082 0.00200 -0.07339 D11 1.82480 0.00005 0.00111 0.00072 0.00183 1.82663 D12 -2.42965 0.00004 0.00092 0.00069 0.00161 -2.42804 D13 0.00253 -0.00003 -0.00006 0.00015 0.00009 0.00262 D14 2.68727 0.00006 0.00020 -0.00025 -0.00005 2.68722 D15 -2.68675 -0.00010 -0.00042 -0.00020 -0.00062 -2.68737 D16 -0.00202 -0.00001 -0.00016 -0.00060 -0.00076 -0.00278 D17 -0.00891 0.00014 -0.00013 -0.00039 -0.00052 -0.00943 D18 3.12391 -0.00006 0.00005 -0.00038 -0.00034 3.12357 D19 -1.55310 0.00022 -0.00039 -0.00091 -0.00130 -1.55440 D20 -2.72761 0.00007 -0.00008 0.00005 -0.00002 -2.72763 D21 0.40521 -0.00014 0.00010 0.00006 0.00016 0.40537 D22 2.01139 0.00014 -0.00034 -0.00047 -0.00080 2.01059 D23 0.01177 -0.00021 0.00028 0.00046 0.00075 0.01252 D24 -3.12290 -0.00004 0.00014 0.00046 0.00060 -3.12229 D25 1.62170 0.00026 0.00040 0.00070 0.00109 1.62279 D26 0.06108 -0.00017 0.00050 0.00099 0.00149 0.06257 D27 -1.83845 -0.00006 0.00047 0.00098 0.00145 -1.83700 D28 2.41560 -0.00008 0.00061 0.00096 0.00158 2.41718 D29 -1.55544 -0.00005 0.00066 -0.00005 0.00061 -1.55483 D30 1.22993 -0.00004 0.00057 -0.00025 0.00032 1.23025 D31 2.71694 -0.00003 0.00014 0.00021 0.00035 2.71729 D32 -0.78088 -0.00002 0.00005 0.00001 0.00006 -0.78082 D33 0.54906 0.00001 0.00026 0.00011 0.00038 0.54943 D34 -2.94876 0.00002 0.00017 -0.00008 0.00009 -2.94867 D35 -0.74316 -0.00054 -0.00011 -0.00067 -0.00078 -0.74394 D36 -2.76384 -0.00039 -0.00035 -0.00064 -0.00098 -2.76482 D37 1.46096 -0.00042 -0.00017 -0.00065 -0.00082 1.46014 D38 -0.00357 0.00002 -0.00003 0.00008 0.00004 -0.00353 D39 -2.08967 0.00016 0.00038 -0.00005 0.00033 -2.08934 D40 2.16568 0.00029 0.00016 0.00023 0.00038 2.16607 D41 2.08129 -0.00014 -0.00031 0.00025 -0.00006 2.08123 D42 -0.00480 0.00000 0.00010 0.00012 0.00023 -0.00458 D43 -2.03264 0.00012 -0.00012 0.00040 0.00028 -2.03236 D44 -2.17495 -0.00022 -0.00009 0.00007 -0.00002 -2.17497 D45 2.02214 -0.00009 0.00033 -0.00007 0.00026 2.02241 D46 -0.00569 0.00004 0.00011 0.00021 0.00032 -0.00537 D47 -0.57234 -0.00001 -0.00024 -0.00012 -0.00036 -0.57270 D48 2.74894 0.00001 -0.00059 0.00011 -0.00049 2.74846 D49 2.94351 -0.00002 -0.00017 0.00006 -0.00011 2.94340 D50 -0.01839 0.00000 -0.00052 0.00029 -0.00024 -0.01863 D51 0.00158 0.00001 -0.00007 -0.00005 -0.00012 0.00146 D52 -2.96342 0.00002 -0.00032 0.00015 -0.00016 -2.96359 D53 2.96562 -0.00001 0.00025 -0.00029 -0.00004 2.96558 D54 0.00061 0.00000 0.00000 -0.00008 -0.00008 0.00053 D55 -2.94045 0.00000 0.00033 0.00002 0.00035 -2.94010 D56 0.56839 0.00002 0.00030 0.00027 0.00057 0.56896 D57 0.02240 0.00000 0.00062 -0.00018 0.00045 0.02285 D58 -2.75194 0.00002 0.00060 0.00007 0.00067 -2.75127 D59 -0.54287 -0.00004 -0.00022 -0.00028 -0.00050 -0.54338 D60 1.56233 0.00001 -0.00070 -0.00006 -0.00075 1.56158 D61 -2.70991 -0.00003 -0.00003 -0.00048 -0.00051 -2.71042 D62 2.94836 -0.00002 -0.00021 -0.00004 -0.00025 2.94811 D63 -1.22962 0.00003 -0.00069 0.00019 -0.00050 -1.23012 D64 0.78132 -0.00001 -0.00002 -0.00023 -0.00025 0.78107 D65 -1.44793 0.00034 -0.00083 -0.00064 -0.00147 -1.44940 D66 0.75498 0.00041 -0.00088 -0.00049 -0.00137 0.75361 D67 2.77620 0.00031 -0.00061 -0.00069 -0.00130 2.77490 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-5.251583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480265 -2.664684 1.456398 2 6 0 0.896964 -2.238090 1.084436 3 6 0 0.907724 -0.838089 1.075718 4 6 0 -0.462162 -0.385944 1.445916 5 8 0 -1.275309 -1.517807 1.658425 6 1 0 1.750157 -2.898583 1.252726 7 1 0 1.771409 -0.189622 1.238413 8 8 0 -0.997600 0.699186 1.602997 9 8 0 -1.034136 -3.739341 1.621627 10 6 0 -0.367277 -0.787907 -1.465515 11 6 0 0.922946 -0.193095 -1.019061 12 6 0 2.115681 -0.854602 -1.260579 13 6 0 2.110151 -2.260567 -1.254964 14 6 0 0.912503 -2.910981 -1.010075 15 1 0 -0.554324 -0.424067 -2.515058 16 1 0 0.909134 0.892756 -0.829300 17 1 0 3.070753 -0.310282 -1.285643 18 1 0 3.061057 -2.812380 -1.275146 19 1 0 0.890445 -3.994513 -0.808699 20 1 0 -1.216068 -0.396188 -0.841696 21 6 0 -0.373913 -2.309809 -1.457905 22 1 0 -0.568935 -2.682639 -2.502725 23 1 0 -1.222614 -2.688292 -0.825729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488992 0.000000 3 C 2.325484 1.400069 0.000000 4 C 2.278835 2.325582 1.489318 0.000000 5 O 1.410049 2.359457 2.359491 1.409781 0.000000 6 H 2.251882 1.092022 2.233083 3.353361 3.350310 7 H 3.353131 2.232618 1.092214 2.251764 3.350072 8 O 3.406574 3.533534 2.504295 1.220195 2.235006 9 O 1.220231 2.504292 3.533568 3.406361 2.234889 10 C 3.474569 3.194304 2.843591 2.940579 3.334108 11 C 3.769038 2.933833 2.191882 2.834048 3.708924 12 C 4.171007 2.983020 2.630156 3.766966 4.523190 13 C 3.771610 2.635359 2.983513 4.174417 4.527788 14 C 2.843229 2.200000 2.940652 3.781191 3.721337 15 H 4.560517 4.284072 3.899060 3.962230 4.374249 16 H 4.450867 3.669431 2.573892 2.948243 4.095288 17 H 5.066727 3.749544 3.245505 4.466389 5.386457 18 H 4.474830 3.252805 3.749831 5.069995 5.393128 19 H 2.962761 2.582446 3.676185 4.464819 4.112331 20 H 3.311905 3.401101 2.895211 2.408661 2.740830 21 C 2.937755 2.843196 3.198092 3.484425 3.339355 22 H 3.960156 3.900539 4.288139 4.569242 4.378466 23 H 2.399946 2.888602 3.402512 3.322568 2.746604 6 7 8 9 10 6 H 0.000000 7 H 2.709082 0.000000 8 O 4.540572 2.930923 0.000000 9 O 2.931766 4.540754 4.438716 0.000000 10 C 4.040707 3.499021 3.467638 4.322743 0.000000 11 C 3.628355 2.411657 3.370437 4.835211 1.489227 12 C 3.260088 2.608770 4.506312 5.152687 2.492294 13 C 2.612502 3.258909 5.156180 4.510885 2.889759 14 C 2.412900 3.633072 4.848705 3.376601 2.520457 15 H 5.062614 4.421826 4.291453 5.322915 1.126458 16 H 4.406404 2.488070 3.096639 5.589245 2.204228 17 H 3.858315 2.841428 5.090655 6.087757 3.475706 18 H 2.848864 3.854871 6.089951 5.101094 3.986002 19 H 2.487899 4.409531 5.604623 3.110564 3.506507 20 H 4.409884 3.646168 2.687768 4.156649 1.123850 21 C 3.493687 4.045705 4.337298 3.458753 1.521936 22 H 4.419076 5.068378 5.336426 4.282909 2.169442 23 H 3.633396 4.412279 4.174248 2.670165 2.179997 11 12 13 14 15 11 C 0.000000 12 C 1.385114 0.000000 13 C 2.395735 1.405987 0.000000 14 C 2.717921 2.395639 1.384691 0.000000 15 H 2.115108 2.981275 3.472751 3.255963 0.000000 16 H 1.102393 2.166798 3.401040 3.808031 2.591816 17 H 2.167459 1.099579 2.174238 3.390814 3.829568 18 H 3.390834 2.174131 1.099604 2.167089 4.506928 19 H 3.807373 3.400653 2.166426 1.102307 4.212731 20 H 2.155942 3.389124 3.835418 3.298992 1.799673 21 C 2.520894 2.890440 2.492826 1.488900 2.169365 22 H 3.259570 3.477328 2.985390 2.115372 2.258653 23 H 3.296484 3.833501 3.387405 2.154599 2.902957 16 17 18 19 20 16 H 0.000000 17 H 2.515581 0.000000 18 H 4.307851 2.502139 0.000000 19 H 4.887348 4.307526 2.515267 0.000000 20 H 2.485561 4.310604 4.931497 4.169704 0.000000 21 C 3.506819 3.986666 3.476349 2.204154 2.179652 22 H 4.215268 4.511839 3.834139 2.592398 2.899251 23 H 4.167525 4.929447 4.308969 2.484255 2.292169 21 22 23 21 C 0.000000 22 H 1.126359 0.000000 23 H 1.123916 1.799901 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 -1.417886 1.142983 -0.240476 2 6 0 -0.295730 0.697466 -1.111899 3 6 0 -0.300130 -0.702590 -1.107863 4 6 0 -1.427649 -1.135829 -0.236614 5 8 0 -2.073314 0.007073 0.277560 6 1 0 0.093316 1.348937 -1.897227 7 1 0 0.083025 -1.360119 -1.891305 8 8 0 -1.889807 -2.213396 0.101223 9 8 0 -1.870136 2.225273 0.095797 10 6 0 0.956130 -0.755391 1.442633 11 6 0 1.371086 -1.362353 0.147563 12 6 0 2.291781 -0.716768 -0.661191 13 6 0 2.301886 0.689169 -0.667556 14 6 0 1.392261 1.355462 0.136190 15 1 0 1.675474 -1.124315 2.227074 16 1 0 1.197609 -2.446609 0.049761 17 1 0 2.881113 -1.272557 -1.404737 18 1 0 2.898783 1.229492 -1.416484 19 1 0 1.232197 2.440561 0.026558 20 1 0 -0.058414 -1.132627 1.745010 21 6 0 0.965456 0.766498 1.435337 22 1 0 1.685610 1.134303 2.219417 23 1 0 -0.045881 1.159448 1.728553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172001 0.8828741 0.6769286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6730547518 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508465262159E-01 A.U. after 12 cycles Convg = 0.4976D-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 0.000020229 -0.000041984 0.000082481 2 6 -0.000069580 0.002510312 0.007791799 3 6 -0.000025686 -0.002606246 0.008247991 4 6 -0.000094053 0.000013850 -0.000085279 5 8 0.000003705 -0.000001311 0.000003307 6 1 -0.000005097 -0.000011127 0.000004934 7 1 -0.000009506 0.000013681 0.000016444 8 8 0.000011011 0.000018350 0.000028173 9 8 0.000028143 -0.000011825 0.000069681 10 6 0.000048205 -0.000103100 -0.000054303 11 6 0.000060960 0.002541130 -0.008288477 12 6 -0.000016125 0.000022893 -0.000002268 13 6 0.000002692 -0.000013120 -0.000021170 14 6 0.000069274 -0.002474713 -0.007757414 15 1 -0.000025924 0.000021256 0.000002522 16 1 0.000002363 -0.000006402 -0.000015211 17 1 0.000008592 -0.000004010 0.000010092 18 1 0.000005136 0.000006681 0.000006894 19 1 -0.000000980 0.000004450 -0.000010254 20 1 0.000033290 0.000038864 0.000084583 21 6 0.000090078 0.000121694 0.000013770 22 1 -0.000032643 -0.000030912 -0.000026026 23 1 -0.000104082 -0.000008411 -0.000102270 ------------------------------------------------------------------- Cartesian Forces: Max 0.008288477 RMS 0.002026694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008180178 RMS 0.000985878 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -7.25D-07 DEPred=-5.25D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.50D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00616 0.01049 0.01548 0.01664 0.01806 Eigenvalues --- 0.01890 0.02092 0.02236 0.02278 0.02346 Eigenvalues --- 0.02468 0.02586 0.02942 0.03734 0.03863 Eigenvalues --- 0.04120 0.04930 0.05595 0.05968 0.07216 Eigenvalues --- 0.07524 0.08629 0.08658 0.12720 0.13019 Eigenvalues --- 0.13718 0.14488 0.14926 0.15145 0.15717 Eigenvalues --- 0.16045 0.17429 0.18445 0.19737 0.20585 Eigenvalues --- 0.20887 0.21896 0.23119 0.28662 0.30868 Eigenvalues --- 0.31010 0.32171 0.32416 0.33203 0.33662 Eigenvalues --- 0.33680 0.33949 0.34406 0.34722 0.35165 Eigenvalues --- 0.36867 0.38452 0.41477 0.42475 0.45972 Eigenvalues --- 0.47725 0.52469 0.58652 0.68255 0.97650 Eigenvalues --- 1.168131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.44283060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86837 -0.81377 -0.21239 0.25885 -0.10107 Iteration 1 RMS(Cart)= 0.00097704 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81379 -0.00010 -0.00016 -0.00014 -0.00030 2.81349 R2 2.66461 0.00004 0.00014 -0.00004 0.00010 2.66471 R3 2.30590 0.00001 0.00000 -0.00004 -0.00003 2.30587 R4 4.53524 0.00047 0.00215 0.00047 0.00262 4.53786 R5 2.64575 -0.00006 0.00019 -0.00003 0.00017 2.64592 R6 2.06362 0.00000 0.00000 -0.00001 -0.00002 2.06361 R7 4.15740 0.00782 0.00000 0.00000 0.00000 4.15740 R8 2.81440 -0.00004 -0.00003 0.00002 -0.00001 2.81440 R9 2.06399 0.00000 -0.00001 0.00000 -0.00001 2.06398 R10 4.14206 0.00818 0.00000 0.00000 0.00000 4.14206 R11 2.66410 0.00003 0.00004 -0.00006 -0.00002 2.66408 R12 2.30583 0.00002 0.00003 -0.00002 0.00001 2.30584 R13 4.55171 0.00038 0.00058 -0.00116 -0.00058 4.55113 R14 2.81423 -0.00010 -0.00004 -0.00006 -0.00009 2.81414 R15 2.12870 0.00001 0.00004 -0.00004 0.00000 2.12869 R16 2.12377 0.00024 -0.00003 0.00001 -0.00002 2.12375 R17 2.87604 -0.00005 0.00003 -0.00008 -0.00006 2.87599 R18 2.61749 -0.00002 0.00015 -0.00003 0.00012 2.61761 R19 2.08322 -0.00001 0.00001 -0.00004 -0.00002 2.08320 R20 2.65693 0.00002 -0.00007 -0.00005 -0.00012 2.65681 R21 2.07790 0.00001 0.00000 0.00000 0.00000 2.07790 R22 2.61669 0.00003 0.00016 0.00001 0.00017 2.61686 R23 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 R24 2.08306 -0.00001 -0.00001 0.00001 0.00000 2.08306 R25 2.81361 -0.00005 -0.00008 0.00010 0.00002 2.81363 R26 2.12851 0.00004 -0.00001 0.00007 0.00005 2.12856 R27 2.12389 0.00028 0.00000 0.00015 0.00014 2.12404 A1 1.90105 -0.00004 -0.00005 0.00002 -0.00004 1.90102 A2 2.35461 0.00003 0.00024 -0.00005 0.00019 2.35480 A3 1.62219 0.00048 0.00025 -0.00010 0.00015 1.62235 A4 2.02750 0.00001 -0.00019 0.00003 -0.00015 2.02735 A5 1.54063 -0.00031 -0.00133 -0.00089 -0.00222 1.53841 A6 1.55049 -0.00009 0.00071 0.00077 0.00149 1.55198 A7 1.87041 0.00003 0.00010 0.00001 0.00011 1.87052 A8 2.10699 -0.00004 0.00054 -0.00011 0.00044 2.10743 A9 2.21400 0.00004 -0.00053 0.00007 -0.00046 2.21354 A10 1.87021 0.00006 -0.00009 -0.00001 -0.00010 1.87011 A11 2.21285 0.00002 -0.00048 0.00010 -0.00038 2.21247 A12 2.10607 -0.00005 0.00035 -0.00007 0.00028 2.10635 A13 1.90103 -0.00008 0.00003 -0.00003 0.00000 1.90103 A14 2.35408 0.00007 0.00007 -0.00001 0.00006 2.35414 A15 1.62135 0.00051 -0.00013 0.00009 -0.00004 1.62131 A16 2.02805 0.00002 -0.00010 0.00004 -0.00007 2.02798 A17 1.53000 -0.00023 0.00050 0.00054 0.00104 1.53104 A18 1.55950 -0.00016 -0.00016 -0.00029 -0.00045 1.55905 A19 1.88200 0.00004 0.00001 0.00001 0.00002 1.88201 A20 1.86938 -0.00024 0.00012 0.00005 0.00017 1.86955 A21 1.92699 0.00028 0.00001 -0.00017 -0.00016 1.92683 A22 1.98415 0.00005 -0.00005 0.00002 -0.00003 1.98411 A23 1.85374 -0.00004 -0.00006 -0.00007 -0.00013 1.85361 A24 1.90384 0.00015 -0.00005 0.00012 0.00007 1.90391 A25 1.92035 -0.00022 0.00004 0.00004 0.00008 1.92043 A26 2.09788 -0.00001 -0.00014 0.00011 -0.00003 2.09786 A27 2.01991 0.00000 0.00010 -0.00003 0.00007 2.01998 A28 2.10740 0.00001 -0.00013 -0.00002 -0.00015 2.10725 A29 2.06405 -0.00002 -0.00006 0.00002 -0.00003 2.06402 A30 2.11239 0.00002 -0.00012 0.00003 -0.00009 2.11230 A31 2.09269 0.00000 0.00016 -0.00003 0.00013 2.09282 A32 2.06442 0.00000 -0.00006 0.00001 -0.00005 2.06437 A33 2.09249 -0.00001 0.00020 -0.00004 0.00015 2.09264 A34 2.11237 0.00001 -0.00014 0.00002 -0.00012 2.11226 A35 2.10753 0.00001 -0.00006 -0.00001 -0.00008 2.10745 A36 2.09953 -0.00001 -0.00013 0.00005 -0.00008 2.09945 A37 2.02034 0.00000 0.00012 -0.00001 0.00011 2.02044 A38 1.86739 0.00137 -0.00010 0.00021 0.00011 1.86750 A39 1.98395 -0.00003 -0.00001 0.00001 0.00000 1.98394 A40 1.90404 0.00014 -0.00004 -0.00001 -0.00005 1.90400 A41 1.92075 -0.00018 -0.00007 -0.00001 -0.00008 1.92066 A42 1.87020 -0.00017 -0.00005 -0.00004 -0.00009 1.87011 A43 1.92547 0.00031 0.00030 0.00019 0.00050 1.92596 A44 1.85412 -0.00009 -0.00014 -0.00016 -0.00030 1.85382 A45 1.87337 0.00135 -0.00074 -0.00012 -0.00086 1.87251 D1 0.00500 -0.00010 0.00026 0.00054 0.00081 0.00580 D2 2.72829 -0.00004 0.00035 0.00051 0.00086 2.72915 D3 -3.12832 0.00008 0.00022 0.00055 0.00078 -3.12754 D4 -0.40502 0.00015 0.00031 0.00052 0.00083 -0.40419 D5 1.56150 -0.00027 -0.00106 -0.00043 -0.00149 1.56001 D6 -1.99839 -0.00020 -0.00097 -0.00047 -0.00144 -1.99983 D7 -0.01089 0.00020 -0.00057 -0.00045 -0.00102 -0.01191 D8 3.12417 0.00005 -0.00053 -0.00046 -0.00099 3.12317 D9 -1.62569 -0.00020 -0.00038 -0.00005 -0.00043 -1.62611 D10 -0.07339 0.00009 0.00126 0.00062 0.00187 -0.07152 D11 1.82663 0.00003 0.00114 0.00060 0.00174 1.82837 D12 -2.42804 0.00006 0.00097 0.00063 0.00160 -2.42644 D13 0.00262 -0.00003 0.00013 -0.00040 -0.00027 0.00235 D14 2.68722 0.00004 -0.00025 -0.00039 -0.00064 2.68658 D15 -2.68737 -0.00008 -0.00031 -0.00031 -0.00062 -2.68799 D16 -0.00278 0.00000 -0.00069 -0.00030 -0.00099 -0.00377 D17 -0.00943 0.00015 -0.00048 0.00014 -0.00035 -0.00978 D18 3.12357 -0.00006 -0.00062 -0.00014 -0.00076 3.12282 D19 -1.55440 0.00023 -0.00097 -0.00046 -0.00143 -1.55583 D20 -2.72763 0.00007 0.00012 0.00007 0.00019 -2.72744 D21 0.40537 -0.00015 -0.00002 -0.00020 -0.00022 0.40515 D22 2.01059 0.00014 -0.00037 -0.00052 -0.00089 2.00970 D23 0.01252 -0.00022 0.00065 0.00020 0.00085 0.01337 D24 -3.12229 -0.00005 0.00075 0.00042 0.00117 -3.12112 D25 1.62279 0.00025 0.00068 0.00048 0.00116 1.62395 D26 0.06257 -0.00016 0.00109 0.00066 0.00174 0.06431 D27 -1.83700 -0.00006 0.00103 0.00067 0.00170 -1.83530 D28 2.41718 -0.00009 0.00114 0.00064 0.00178 2.41896 D29 -1.55483 -0.00005 0.00044 -0.00026 0.00018 -1.55464 D30 1.23025 -0.00004 -0.00006 -0.00008 -0.00015 1.23010 D31 2.71729 -0.00003 0.00045 -0.00012 0.00033 2.71761 D32 -0.78082 -0.00002 -0.00006 0.00006 0.00000 -0.78082 D33 0.54943 0.00001 0.00043 -0.00006 0.00037 0.54980 D34 -2.94867 0.00002 -0.00008 0.00012 0.00004 -2.94863 D35 -0.74394 -0.00053 -0.00058 -0.00048 -0.00106 -0.74500 D36 -2.76482 -0.00038 -0.00069 -0.00042 -0.00110 -2.76593 D37 1.46014 -0.00042 -0.00061 -0.00055 -0.00116 1.45898 D38 -0.00353 0.00002 -0.00001 -0.00025 -0.00026 -0.00378 D39 -2.08934 0.00015 0.00010 -0.00020 -0.00010 -2.08944 D40 2.16607 0.00028 0.00033 0.00000 0.00033 2.16640 D41 2.08123 -0.00014 0.00007 -0.00009 -0.00001 2.08122 D42 -0.00458 0.00000 0.00018 -0.00004 0.00014 -0.00444 D43 -2.03236 0.00012 0.00041 0.00016 0.00057 -2.03178 D44 -2.17497 -0.00022 -0.00001 -0.00008 -0.00008 -2.17505 D45 2.02241 -0.00009 0.00010 -0.00003 0.00007 2.02247 D46 -0.00537 0.00004 0.00033 0.00018 0.00050 -0.00487 D47 -0.57270 -0.00001 -0.00045 0.00035 -0.00010 -0.57280 D48 2.74846 0.00001 -0.00033 0.00016 -0.00017 2.74828 D49 2.94340 -0.00001 0.00004 0.00016 0.00020 2.94360 D50 -0.01863 0.00000 0.00016 -0.00003 0.00013 -0.01850 D51 0.00146 0.00001 0.00002 -0.00029 -0.00028 0.00118 D52 -2.96359 0.00001 0.00005 -0.00022 -0.00017 -2.96375 D53 2.96558 -0.00001 -0.00013 -0.00010 -0.00023 2.96535 D54 0.00053 0.00000 -0.00010 -0.00002 -0.00011 0.00042 D55 -2.94010 0.00000 0.00021 0.00000 0.00020 -2.93990 D56 0.56896 0.00001 0.00042 -0.00007 0.00034 0.56931 D57 0.02285 -0.00001 0.00021 -0.00009 0.00012 0.02297 D58 -2.75127 0.00000 0.00042 -0.00016 0.00026 -2.75101 D59 -0.54338 -0.00002 -0.00041 0.00034 -0.00007 -0.54344 D60 1.56158 0.00002 -0.00051 0.00031 -0.00019 1.56139 D61 -2.71042 -0.00002 -0.00055 0.00020 -0.00034 -2.71076 D62 2.94811 -0.00001 -0.00018 0.00028 0.00010 2.94821 D63 -1.23012 0.00003 -0.00027 0.00025 -0.00002 -1.23014 D64 0.78107 -0.00001 -0.00031 0.00014 -0.00017 0.78089 D65 -1.44940 0.00034 -0.00102 -0.00049 -0.00151 -1.45091 D66 0.75361 0.00041 -0.00087 -0.00034 -0.00121 0.75239 D67 2.77490 0.00031 -0.00086 -0.00038 -0.00124 2.77366 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003666 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-3.662309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479226 -2.665499 1.456938 2 6 0 0.897448 -2.237894 1.084718 3 6 0 0.907189 -0.837799 1.075612 4 6 0 -0.463118 -0.386700 1.445515 5 8 0 -1.275468 -1.519174 1.657751 6 1 0 1.751493 -2.897319 1.252824 7 1 0 1.770555 -0.188990 1.238607 8 8 0 -0.999377 0.697983 1.602903 9 8 0 -1.032196 -3.740440 1.623206 10 6 0 -0.366906 -0.787283 -1.465864 11 6 0 0.923454 -0.193031 -1.019227 12 6 0 2.115992 -0.855062 -1.260646 13 6 0 2.109845 -2.260961 -1.254974 14 6 0 0.911847 -2.910817 -1.009791 15 1 0 -0.553732 -0.423572 -2.515489 16 1 0 0.910214 0.892858 -0.829711 17 1 0 3.071234 -0.311039 -1.285711 18 1 0 3.060423 -2.813340 -1.275218 19 1 0 0.889402 -3.994295 -0.808175 20 1 0 -1.215540 -0.394897 -0.842272 21 6 0 -0.374278 -2.309150 -1.457824 22 1 0 -0.569306 -2.682140 -2.502615 23 1 0 -1.223629 -2.686981 -0.825997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488834 0.000000 3 C 2.325520 1.400158 0.000000 4 C 2.278885 2.325560 1.489315 0.000000 5 O 1.410103 2.359341 2.359481 1.409771 0.000000 6 H 2.252002 1.092014 2.232907 3.353332 3.350484 7 H 3.352951 2.232489 1.092209 2.251931 3.350124 8 O 3.406593 3.533530 2.504328 1.220198 2.234954 9 O 1.220212 2.504224 3.533610 3.406317 2.234815 10 C 3.476073 3.195047 2.843408 2.940382 3.334385 11 C 3.769882 2.934063 2.191882 2.834615 3.709465 12 C 4.171104 2.982919 2.630515 3.767556 4.523284 13 C 3.771128 2.635260 2.983857 4.174401 4.527092 14 C 2.842538 2.200000 2.940464 3.780240 3.719785 15 H 4.562014 4.284761 3.898960 3.962212 4.374606 16 H 4.452102 3.669715 2.573993 2.949570 4.096654 17 H 5.066693 3.749273 3.245984 4.467321 5.386778 18 H 4.473885 3.252522 3.750411 5.070139 5.392321 19 H 2.961348 2.582257 3.675926 4.463537 4.110192 20 H 3.314236 3.402152 2.894895 2.408355 2.741843 21 C 2.938339 2.843744 3.197707 3.483257 3.338115 22 H 3.960613 3.900984 4.287813 4.568156 4.377191 23 H 2.401331 2.889892 3.402349 3.321059 2.745080 6 7 8 9 10 6 H 0.000000 7 H 2.708433 0.000000 8 O 4.540489 2.931203 0.000000 9 O 2.932058 4.540499 4.438591 0.000000 10 C 4.041179 3.498693 3.467472 4.325055 0.000000 11 C 3.627814 2.411516 3.371461 4.836438 1.489177 12 C 3.259019 2.609453 4.507481 5.152970 2.492286 13 C 2.611975 3.259774 5.156556 4.510565 2.889723 14 C 2.413423 3.633320 4.847926 3.376426 2.520438 15 H 5.062970 4.421603 4.291577 5.325349 1.126456 16 H 4.405694 2.487673 3.098729 5.590815 2.204223 17 H 3.856775 2.842330 5.092355 6.087752 3.475639 18 H 2.848042 3.856202 6.090562 5.099991 3.985955 19 H 2.488829 4.409772 5.603415 3.109437 3.506535 20 H 4.410762 3.645437 2.687004 4.159910 1.123839 21 C 3.494632 4.045507 4.336086 3.460374 1.521906 22 H 4.419924 5.068283 5.335305 4.284468 2.169402 23 H 3.635531 4.412220 4.172269 2.673017 2.179967 11 12 13 14 15 11 C 0.000000 12 C 1.385178 0.000000 13 C 2.395712 1.405924 0.000000 14 C 2.717827 2.395625 1.384783 0.000000 15 H 2.115190 2.981316 3.472685 3.255985 0.000000 16 H 1.102382 2.166756 3.400961 3.807935 2.591905 17 H 2.167463 1.099580 2.174261 3.390859 3.829543 18 H 3.390898 2.174170 1.099605 2.167101 4.506815 19 H 3.807271 3.400593 2.166461 1.102306 4.212792 20 H 2.155773 3.389085 3.835453 3.299044 1.799574 21 C 2.520801 2.890449 2.492857 1.488911 2.169393 22 H 3.259515 3.477287 2.985272 2.115333 2.258659 23 H 3.296527 3.833786 3.387855 2.155027 2.902786 16 17 18 19 20 16 H 0.000000 17 H 2.515414 0.000000 18 H 4.307874 2.502347 0.000000 19 H 4.887244 4.307529 2.515176 0.000000 20 H 2.485417 4.310464 4.931548 4.169845 0.000000 21 C 3.506750 3.986681 3.476308 2.204233 2.179676 22 H 4.215234 4.511819 3.833881 2.592433 2.899283 23 H 4.167559 4.929734 4.309392 2.484811 2.292156 21 22 23 21 C 0.000000 22 H 1.126387 0.000000 23 H 1.123992 1.799781 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 -1.418575 1.142605 -0.240243 2 6 0 -0.296276 0.697928 -1.111640 3 6 0 -0.299849 -0.702221 -1.108066 4 6 0 -1.426946 -1.136262 -0.236676 5 8 0 -2.072785 0.006163 0.278311 6 1 0 0.092822 1.349481 -1.896864 7 1 0 0.083334 -1.358932 -1.892172 8 8 0 -1.888937 -2.214109 0.100508 9 8 0 -1.871952 2.224447 0.095887 10 6 0 0.957414 -0.757097 1.441689 11 6 0 1.372692 -1.361768 0.145709 12 6 0 2.292600 -0.714039 -0.662334 13 6 0 2.301148 0.691852 -0.666728 14 6 0 1.390603 1.355989 0.137917 15 1 0 1.677324 -1.126155 2.225544 16 1 0 1.200623 -2.446104 0.046446 17 1 0 2.882423 -1.268256 -1.406665 18 1 0 2.897400 1.234032 -1.414828 19 1 0 1.229225 2.441028 0.029632 20 1 0 -0.056531 -1.136149 1.743762 21 6 0 0.964719 0.764782 1.436359 22 1 0 1.684620 1.132487 2.220760 23 1 0 -0.047031 1.155951 1.730817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171952 0.8827931 0.6769048 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6677644031 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508471547402E-01 A.U. after 11 cycles Convg = 0.9421D-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 -0.000065625 -0.000004279 0.000059870 2 6 0.000015258 0.002581090 0.007709065 3 6 -0.000021312 -0.002647953 0.008216015 4 6 -0.000087075 0.000018671 -0.000061039 5 8 0.000021027 -0.000010183 0.000031659 6 1 -0.000021167 -0.000040385 0.000013053 7 1 -0.000023162 0.000037511 0.000014012 8 8 0.000014359 0.000025487 0.000005990 9 8 0.000021316 -0.000058098 0.000061161 10 6 0.000022377 -0.000087135 -0.000041867 11 6 0.000123291 0.002530914 -0.008267392 12 6 -0.000044126 0.000055646 0.000004355 13 6 -0.000045686 -0.000059571 0.000005494 14 6 0.000087277 -0.002453642 -0.007723330 15 1 -0.000012721 0.000016984 -0.000002300 16 1 -0.000004660 -0.000000489 -0.000005938 17 1 0.000010730 -0.000011497 0.000007730 18 1 0.000007146 0.000014757 0.000005510 19 1 -0.000008016 0.000004659 -0.000015395 20 1 0.000012337 0.000032601 0.000089731 21 6 0.000045297 0.000088180 -0.000002870 22 1 -0.000022331 -0.000028703 -0.000023399 23 1 -0.000024533 -0.000004565 -0.000080115 ------------------------------------------------------------------- Cartesian Forces: Max 0.008267392 RMS 0.002018535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008130925 RMS 0.000980058 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -6.29D-07 DEPred=-3.66D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.06D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00471 0.01120 0.01521 0.01661 0.01742 Eigenvalues --- 0.01835 0.02086 0.02173 0.02283 0.02361 Eigenvalues --- 0.02423 0.02503 0.02877 0.03774 0.03906 Eigenvalues --- 0.03963 0.04871 0.05575 0.05596 0.07187 Eigenvalues --- 0.07248 0.08065 0.08664 0.12720 0.12974 Eigenvalues --- 0.13599 0.14801 0.14922 0.15640 0.15717 Eigenvalues --- 0.16488 0.17458 0.18708 0.19726 0.20534 Eigenvalues --- 0.20902 0.21887 0.22317 0.28245 0.30396 Eigenvalues --- 0.30996 0.32293 0.33157 0.33638 0.33675 Eigenvalues --- 0.33917 0.34074 0.34471 0.34740 0.35371 Eigenvalues --- 0.36234 0.37318 0.40663 0.42481 0.45982 Eigenvalues --- 0.48897 0.52363 0.58568 0.69133 0.98052 Eigenvalues --- 1.176461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.37336841D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21862 -1.28714 -0.25706 0.37116 -0.04558 Iteration 1 RMS(Cart)= 0.00122464 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81349 -0.00004 -0.00026 0.00024 -0.00002 2.81347 R2 2.66471 0.00003 0.00004 0.00002 0.00006 2.66477 R3 2.30587 0.00005 -0.00005 0.00003 -0.00002 2.30585 R4 4.53786 0.00044 0.00225 0.00073 0.00298 4.54084 R5 2.64592 -0.00009 0.00004 -0.00001 0.00003 2.64595 R6 2.06361 0.00001 -0.00002 0.00004 0.00003 2.06363 R7 4.15740 0.00777 0.00000 0.00000 0.00000 4.15740 R8 2.81440 -0.00004 0.00003 0.00009 0.00012 2.81452 R9 2.06398 0.00001 -0.00002 0.00003 0.00001 2.06399 R10 4.14206 0.00813 0.00000 0.00000 0.00000 4.14206 R11 2.66408 0.00004 -0.00004 0.00002 -0.00002 2.66406 R12 2.30584 0.00002 0.00001 -0.00003 -0.00002 2.30582 R13 4.55113 0.00039 -0.00082 -0.00066 -0.00148 4.54965 R14 2.81414 -0.00008 0.00000 0.00000 0.00000 2.81413 R15 2.12869 0.00001 0.00004 -0.00002 0.00001 2.12870 R16 2.12375 0.00026 0.00008 0.00002 0.00010 2.12384 R17 2.87599 -0.00003 -0.00017 -0.00003 -0.00021 2.87578 R18 2.61761 -0.00005 0.00007 -0.00006 0.00001 2.61762 R19 2.08320 0.00000 -0.00002 0.00001 -0.00001 2.08319 R20 2.65681 0.00004 -0.00004 0.00007 0.00003 2.65684 R21 2.07790 0.00000 0.00002 -0.00001 0.00001 2.07792 R22 2.61686 -0.00002 0.00009 -0.00004 0.00005 2.61692 R23 2.07795 0.00000 0.00000 0.00001 0.00001 2.07796 R24 2.08306 -0.00001 -0.00002 0.00000 -0.00002 2.08304 R25 2.81363 -0.00007 -0.00002 -0.00003 -0.00005 2.81358 R26 2.12856 0.00004 0.00013 0.00000 0.00013 2.12869 R27 2.12404 0.00023 0.00018 -0.00010 0.00009 2.12412 A1 1.90102 -0.00005 -0.00002 -0.00003 -0.00005 1.90097 A2 2.35480 0.00002 0.00005 -0.00002 0.00003 2.35483 A3 1.62235 0.00048 -0.00005 -0.00011 -0.00016 1.62219 A4 2.02735 0.00003 -0.00003 0.00005 0.00002 2.02736 A5 1.53841 -0.00029 -0.00186 -0.00047 -0.00233 1.53607 A6 1.55198 -0.00010 0.00170 0.00070 0.00240 1.55437 A7 1.87052 0.00002 0.00008 0.00002 0.00010 1.87062 A8 2.10743 -0.00007 0.00011 -0.00011 0.00000 2.10743 A9 2.21354 0.00007 -0.00016 0.00013 -0.00003 2.21351 A10 1.87011 0.00006 -0.00005 -0.00006 -0.00011 1.86999 A11 2.21247 0.00005 -0.00016 0.00014 -0.00002 2.21245 A12 2.10635 -0.00008 -0.00005 -0.00012 -0.00017 2.10618 A13 1.90103 -0.00008 -0.00005 0.00009 0.00004 1.90107 A14 2.35414 0.00005 0.00000 -0.00007 -0.00008 2.35407 A15 1.62131 0.00052 -0.00019 -0.00012 -0.00030 1.62100 A16 2.02798 0.00002 0.00005 -0.00002 0.00003 2.02801 A17 1.53104 -0.00024 0.00103 0.00047 0.00150 1.53254 A18 1.55905 -0.00017 -0.00021 -0.00031 -0.00051 1.55853 A19 1.88201 0.00004 0.00003 -0.00003 0.00000 1.88202 A20 1.86955 -0.00024 0.00018 -0.00001 0.00017 1.86972 A21 1.92683 0.00029 -0.00023 0.00002 -0.00020 1.92663 A22 1.98411 0.00005 -0.00001 0.00000 0.00000 1.98411 A23 1.85361 -0.00003 -0.00034 0.00012 -0.00022 1.85339 A24 1.90391 0.00015 0.00022 -0.00006 0.00016 1.90407 A25 1.92043 -0.00022 0.00015 -0.00006 0.00009 1.92052 A26 2.09786 -0.00002 0.00004 -0.00002 0.00002 2.09787 A27 2.01998 0.00000 0.00005 -0.00003 0.00002 2.02000 A28 2.10725 0.00002 -0.00011 0.00003 -0.00008 2.10717 A29 2.06402 -0.00002 -0.00003 0.00000 -0.00003 2.06399 A30 2.11230 0.00002 -0.00001 0.00001 0.00000 2.11230 A31 2.09282 -0.00001 0.00004 -0.00003 0.00000 2.09282 A32 2.06437 0.00001 -0.00005 0.00003 -0.00002 2.06435 A33 2.09264 -0.00002 0.00005 -0.00002 0.00003 2.09268 A34 2.11226 0.00001 -0.00005 0.00004 -0.00001 2.11224 A35 2.10745 0.00002 -0.00007 0.00003 -0.00004 2.10741 A36 2.09945 -0.00002 -0.00001 -0.00003 -0.00005 2.09940 A37 2.02044 0.00000 0.00001 -0.00001 0.00000 2.02044 A38 1.86750 0.00136 0.00024 0.00026 0.00049 1.86799 A39 1.98394 -0.00001 0.00003 0.00005 0.00007 1.98402 A40 1.90400 0.00014 0.00013 0.00003 0.00016 1.90416 A41 1.92066 -0.00017 0.00010 -0.00012 -0.00003 1.92064 A42 1.87011 -0.00017 -0.00004 0.00003 0.00000 1.87011 A43 1.92596 0.00029 0.00030 -0.00007 0.00023 1.92619 A44 1.85382 -0.00008 -0.00056 0.00009 -0.00047 1.85335 A45 1.87251 0.00136 -0.00062 0.00000 -0.00062 1.87189 D1 0.00580 -0.00011 0.00072 0.00006 0.00078 0.00658 D2 2.72915 -0.00004 0.00072 0.00020 0.00092 2.73007 D3 -3.12754 0.00008 0.00108 0.00040 0.00149 -3.12605 D4 -0.40419 0.00015 0.00109 0.00054 0.00163 -0.40256 D5 1.56001 -0.00025 -0.00127 -0.00048 -0.00175 1.55826 D6 -1.99983 -0.00018 -0.00126 -0.00034 -0.00160 -2.00144 D7 -0.01191 0.00021 -0.00096 -0.00005 -0.00102 -0.01293 D8 3.12317 0.00006 -0.00125 -0.00033 -0.00158 3.12160 D9 -1.62611 -0.00020 -0.00027 0.00022 -0.00005 -1.62617 D10 -0.07152 0.00009 0.00138 0.00061 0.00199 -0.06952 D11 1.82837 0.00003 0.00128 0.00056 0.00185 1.83022 D12 -2.42644 0.00007 0.00124 0.00060 0.00184 -2.42461 D13 0.00235 -0.00003 -0.00019 -0.00004 -0.00023 0.00212 D14 2.68658 0.00004 -0.00079 -0.00018 -0.00098 2.68560 D15 -2.68799 -0.00006 -0.00029 -0.00011 -0.00040 -2.68839 D16 -0.00377 0.00001 -0.00089 -0.00026 -0.00115 -0.00491 D17 -0.00978 0.00016 -0.00039 0.00000 -0.00039 -0.01017 D18 3.12282 -0.00005 -0.00094 0.00011 -0.00084 3.12198 D19 -1.55583 0.00024 -0.00142 -0.00045 -0.00187 -1.55770 D20 -2.72744 0.00006 0.00020 0.00006 0.00026 -2.72718 D21 0.40515 -0.00015 -0.00035 0.00016 -0.00019 0.40496 D22 2.00970 0.00014 -0.00083 -0.00040 -0.00123 2.00847 D23 0.01337 -0.00023 0.00084 0.00003 0.00088 0.01424 D24 -3.12112 -0.00006 0.00128 -0.00005 0.00123 -3.11989 D25 1.62395 0.00025 0.00100 0.00007 0.00107 1.62502 D26 0.06431 -0.00015 0.00159 0.00045 0.00204 0.06636 D27 -1.83530 -0.00005 0.00159 0.00034 0.00193 -1.83336 D28 2.41896 -0.00009 0.00157 0.00036 0.00193 2.42089 D29 -1.55464 -0.00006 -0.00030 -0.00005 -0.00035 -1.55500 D30 1.23010 -0.00004 -0.00039 -0.00010 -0.00049 1.22961 D31 2.71761 -0.00004 0.00012 -0.00020 -0.00008 2.71753 D32 -0.78082 -0.00002 0.00003 -0.00024 -0.00022 -0.78104 D33 0.54980 0.00000 0.00010 -0.00014 -0.00004 0.54977 D34 -2.94863 0.00002 0.00001 -0.00018 -0.00018 -2.94881 D35 -0.74500 -0.00053 -0.00109 -0.00022 -0.00132 -0.74631 D36 -2.76593 -0.00037 -0.00101 -0.00028 -0.00129 -2.76722 D37 1.45898 -0.00042 -0.00116 -0.00025 -0.00140 1.45758 D38 -0.00378 0.00003 -0.00019 0.00025 0.00005 -0.00373 D39 -2.08944 0.00016 -0.00025 0.00015 -0.00010 -2.08955 D40 2.16640 0.00027 0.00029 0.00009 0.00039 2.16678 D41 2.08122 -0.00014 0.00019 0.00019 0.00038 2.08160 D42 -0.00444 -0.00001 0.00013 0.00009 0.00022 -0.00422 D43 -2.03178 0.00010 0.00068 0.00003 0.00071 -2.03107 D44 -2.17505 -0.00021 -0.00001 0.00026 0.00025 -2.17480 D45 2.02247 -0.00008 -0.00007 0.00017 0.00010 2.02257 D46 -0.00487 0.00003 0.00048 0.00011 0.00059 -0.00428 D47 -0.57280 0.00000 0.00022 -0.00016 0.00005 -0.57274 D48 2.74828 0.00002 0.00023 0.00000 0.00023 2.74852 D49 2.94360 -0.00002 0.00028 -0.00010 0.00018 2.94378 D50 -0.01850 0.00000 0.00029 0.00006 0.00036 -0.01815 D51 0.00118 0.00001 -0.00039 0.00033 -0.00006 0.00112 D52 -2.96375 0.00001 -0.00009 0.00000 -0.00009 -2.96384 D53 2.96535 0.00000 -0.00041 0.00018 -0.00024 2.96512 D54 0.00042 0.00000 -0.00011 -0.00016 -0.00027 0.00015 D55 -2.93990 -0.00001 0.00004 -0.00029 -0.00025 -2.94015 D56 0.56931 0.00001 0.00027 -0.00023 0.00004 0.56935 D57 0.02297 -0.00001 -0.00026 0.00005 -0.00021 0.02275 D58 -2.75101 0.00001 -0.00004 0.00011 0.00007 -2.75094 D59 -0.54344 -0.00003 0.00003 -0.00008 -0.00006 -0.54350 D60 1.56139 0.00002 0.00018 0.00001 0.00019 1.56158 D61 -2.71076 -0.00002 -0.00035 0.00010 -0.00025 -2.71101 D62 2.94821 -0.00002 0.00026 -0.00003 0.00023 2.94844 D63 -1.23014 0.00003 0.00041 0.00006 0.00047 -1.22967 D64 0.78089 -0.00001 -0.00012 0.00015 0.00003 0.78092 D65 -1.45091 0.00035 -0.00115 -0.00031 -0.00146 -1.45236 D66 0.75239 0.00042 -0.00083 -0.00039 -0.00122 0.75118 D67 2.77366 0.00032 -0.00103 -0.00033 -0.00136 2.77230 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-3.062197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478135 -2.666500 1.457662 2 6 0 0.897984 -2.237614 1.084895 3 6 0 0.906418 -0.837498 1.075233 4 6 0 -0.464398 -0.387672 1.445061 5 8 0 -1.275731 -1.520866 1.657267 6 1 0 1.752750 -2.896158 1.252880 7 1 0 1.769080 -0.187827 1.238570 8 8 0 -1.001508 0.696533 1.602757 9 8 0 -1.029646 -3.741898 1.625732 10 6 0 -0.366392 -0.786501 -1.466228 11 6 0 0.924261 -0.192860 -1.019634 12 6 0 2.116470 -0.855592 -1.260797 13 6 0 2.109517 -2.261501 -1.254852 14 6 0 0.911098 -2.910614 -1.009598 15 1 0 -0.553287 -0.422729 -2.515826 16 1 0 0.911668 0.893098 -0.830499 17 1 0 3.072035 -0.312114 -1.285693 18 1 0 3.059762 -2.814463 -1.274970 19 1 0 0.888023 -3.994073 -0.808008 20 1 0 -1.214736 -0.393416 -0.842591 21 6 0 -0.374586 -2.308252 -1.457880 22 1 0 -0.569861 -2.681541 -2.502594 23 1 0 -1.224466 -2.685484 -0.826325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488825 0.000000 3 C 2.325615 1.400175 0.000000 4 C 2.278905 2.325530 1.489380 0.000000 5 O 1.410134 2.359316 2.359561 1.409760 0.000000 6 H 2.252005 1.092028 2.232917 3.353384 3.350620 7 H 3.352879 2.232499 1.092217 2.251888 3.350101 8 O 3.406606 3.533479 2.504339 1.220187 2.234957 9 O 1.220202 2.504223 3.533685 3.406315 2.234845 10 C 3.477933 3.195716 2.842828 2.940114 3.335028 11 C 3.771287 2.934408 2.191881 2.835674 3.710709 12 C 4.171496 2.982778 2.630891 3.768487 4.523794 13 C 3.770637 2.634919 2.984046 4.174423 4.526464 14 C 2.841995 2.200000 2.940128 3.779229 3.718304 15 H 4.563854 4.285462 3.898523 3.962039 4.375218 16 H 4.453984 3.670188 2.574258 2.951627 4.098892 17 H 5.066837 3.748831 3.246520 4.468677 5.387500 18 H 4.472794 3.251922 3.750831 5.070265 5.391466 19 H 2.960084 2.582310 3.675717 4.462229 4.108060 20 H 3.316724 3.402919 2.893882 2.407570 2.743019 21 C 2.939294 2.844314 3.196991 3.481919 3.337091 22 H 3.961347 3.901501 4.287277 4.566940 4.376055 23 H 2.402908 2.891045 3.401712 3.319162 2.743573 6 7 8 9 10 6 H 0.000000 7 H 2.708418 0.000000 8 O 4.540461 2.931021 0.000000 9 O 2.931898 4.540285 4.438580 0.000000 10 C 4.041654 3.497797 3.467194 4.328336 0.000000 11 C 3.627469 2.411064 3.372913 4.838531 1.489175 12 C 3.258032 2.610254 4.508971 5.153723 2.492304 13 C 2.611282 3.260855 5.156973 4.510398 2.889711 14 C 2.414000 3.633726 4.847058 3.376757 2.520386 15 H 5.063478 4.420866 4.291431 5.328818 1.126462 16 H 4.405264 2.486886 3.101550 5.593296 2.204232 17 H 3.855146 2.843420 5.094532 6.087988 3.475689 18 H 2.846925 3.857844 6.091167 5.098772 3.985942 19 H 2.490066 4.410471 5.602133 3.108720 3.506469 20 H 4.411428 3.643715 2.685737 4.164038 1.123889 21 C 3.495628 4.045040 4.334659 3.463107 1.521796 22 H 4.420879 5.068093 5.334006 4.287055 2.169477 23 H 3.637484 4.411735 4.169915 2.677041 2.179886 11 12 13 14 15 11 C 0.000000 12 C 1.385184 0.000000 13 C 2.395712 1.405939 0.000000 14 C 2.717804 2.395649 1.384812 0.000000 15 H 2.115320 2.981622 3.472990 3.256181 0.000000 16 H 1.102377 2.166707 3.400943 3.807925 2.591876 17 H 2.167473 1.099588 2.174282 3.390882 3.829938 18 H 3.390923 2.174207 1.099608 2.167124 4.507132 19 H 3.807272 3.400612 2.166454 1.102295 4.212898 20 H 2.155662 3.389017 3.835409 3.298991 1.799469 21 C 2.520704 2.890402 2.492824 1.488885 2.169420 22 H 3.259618 3.477431 2.985357 2.115360 2.258912 23 H 3.296600 3.833943 3.388043 2.155204 2.902577 16 17 18 19 20 16 H 0.000000 17 H 2.515337 0.000000 18 H 4.307884 2.502402 0.000000 19 H 4.887279 4.307542 2.515151 0.000000 20 H 2.485328 4.310378 4.931506 4.169834 0.000000 21 C 3.506665 3.986654 3.476270 2.204201 2.179686 22 H 4.215314 4.512033 3.833913 2.592255 2.899481 23 H 4.167653 4.929891 4.309585 2.485024 2.292147 21 22 23 21 C 0.000000 22 H 1.126457 0.000000 23 H 1.124038 1.799556 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 -1.419740 1.141960 -0.239657 2 6 0 -0.296967 0.698524 -1.111063 3 6 0 -0.299290 -0.701645 -1.108103 4 6 0 -1.426006 -1.136934 -0.236732 5 8 0 -2.072430 0.004732 0.279173 6 1 0 0.091802 1.350749 -1.895911 7 1 0 0.083826 -1.357655 -1.892839 8 8 0 -1.887477 -2.215298 0.099470 9 8 0 -1.874856 2.223262 0.095823 10 6 0 0.959142 -0.759211 1.440368 11 6 0 1.375148 -1.360955 0.143261 12 6 0 2.293812 -0.710324 -0.663877 13 6 0 2.300055 0.695600 -0.665791 14 6 0 1.388546 1.356815 0.140217 15 1 0 1.679516 -1.128626 2.223637 16 1 0 1.204994 -2.445421 0.042193 17 1 0 2.884230 -1.262265 -1.409438 18 1 0 2.895291 1.240110 -1.413013 19 1 0 1.225557 2.441808 0.034017 20 1 0 -0.054197 -1.140550 1.741782 21 6 0 0.963971 0.762575 1.437674 22 1 0 1.683352 1.130282 2.222649 23 1 0 -0.048293 1.151574 1.733414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172030 0.8826193 0.6768025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6552564494 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508477558702E-01 A.U. after 11 cycles Convg = 0.7407D-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 -0.000063858 0.000040569 0.000062006 2 6 0.000010473 0.002582861 0.007660236 3 6 -0.000045509 -0.002645255 0.008261077 4 6 -0.000037968 -0.000006090 -0.000066720 5 8 0.000035917 -0.000026015 0.000049988 6 1 -0.000031837 -0.000036810 0.000007845 7 1 -0.000020335 0.000033542 0.000004937 8 8 -0.000005214 0.000044964 -0.000007259 9 8 0.000011990 -0.000060046 0.000023663 10 6 -0.000008538 -0.000002541 -0.000026482 11 6 0.000129833 0.002515609 -0.008277164 12 6 -0.000047056 0.000033254 0.000030567 13 6 -0.000056136 -0.000042375 0.000003231 14 6 0.000121609 -0.002457531 -0.007722718 15 1 0.000005235 0.000005526 -0.000004568 16 1 -0.000009302 -0.000001628 0.000002905 17 1 0.000004450 -0.000015390 -0.000001419 18 1 0.000004631 0.000017826 0.000006700 19 1 -0.000008165 -0.000002028 -0.000003849 20 1 0.000017151 0.000013858 0.000072354 21 6 -0.000033544 0.000005130 -0.000028191 22 1 0.000006039 -0.000001939 -0.000005162 23 1 0.000020135 0.000004510 -0.000041978 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277164 RMS 0.002018744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008116663 RMS 0.000977806 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -6.01D-07 DEPred=-3.06D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.45D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00416 0.01170 0.01490 0.01640 0.01702 Eigenvalues --- 0.01822 0.02069 0.02148 0.02273 0.02363 Eigenvalues --- 0.02419 0.02491 0.02842 0.03620 0.03855 Eigenvalues --- 0.03893 0.04839 0.05439 0.05752 0.06868 Eigenvalues --- 0.07239 0.07927 0.08666 0.12445 0.12934 Eigenvalues --- 0.13425 0.14775 0.14916 0.15263 0.15719 Eigenvalues --- 0.15975 0.17564 0.18026 0.19251 0.20428 Eigenvalues --- 0.20899 0.21694 0.21964 0.28626 0.30337 Eigenvalues --- 0.31004 0.32301 0.32872 0.33411 0.33670 Eigenvalues --- 0.33682 0.33968 0.34541 0.34742 0.35659 Eigenvalues --- 0.36744 0.37234 0.40490 0.42551 0.45745 Eigenvalues --- 0.49134 0.52294 0.58748 0.68616 0.98041 Eigenvalues --- 1.177381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.30281529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63245 -0.52038 -0.48601 0.38892 -0.01498 Iteration 1 RMS(Cart)= 0.00076192 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81347 -0.00005 0.00009 -0.00008 0.00001 2.81349 R2 2.66477 0.00000 0.00000 -0.00005 -0.00005 2.66472 R3 2.30585 0.00005 -0.00001 0.00000 -0.00002 2.30583 R4 4.54084 0.00041 0.00140 0.00068 0.00208 4.54292 R5 2.64595 -0.00011 -0.00005 -0.00007 -0.00012 2.64583 R6 2.06363 0.00000 0.00002 -0.00003 0.00000 2.06363 R7 4.15740 0.00775 0.00000 0.00000 0.00000 4.15740 R8 2.81452 -0.00007 0.00014 -0.00004 0.00010 2.81462 R9 2.06399 0.00000 0.00003 -0.00002 0.00001 2.06400 R10 4.14206 0.00812 0.00000 0.00000 0.00000 4.14206 R11 2.66406 0.00003 -0.00002 0.00001 -0.00001 2.66405 R12 2.30582 0.00004 -0.00003 0.00004 0.00001 2.30583 R13 4.54965 0.00040 -0.00095 -0.00050 -0.00146 4.54819 R14 2.81413 -0.00009 -0.00003 0.00003 0.00000 2.81413 R15 2.12870 0.00001 0.00000 0.00002 0.00002 2.12873 R16 2.12384 0.00024 0.00007 -0.00001 0.00006 2.12390 R17 2.87578 0.00001 -0.00023 0.00015 -0.00009 2.87569 R18 2.61762 -0.00005 -0.00007 -0.00001 -0.00008 2.61754 R19 2.08319 0.00000 -0.00002 0.00002 0.00000 2.08319 R20 2.65684 0.00003 0.00003 0.00001 0.00004 2.65688 R21 2.07792 0.00000 0.00001 0.00000 0.00000 2.07792 R22 2.61692 -0.00003 -0.00002 -0.00005 -0.00007 2.61684 R23 2.07796 -0.00001 0.00000 -0.00001 -0.00001 2.07795 R24 2.08304 0.00000 -0.00001 0.00000 -0.00001 2.08303 R25 2.81358 -0.00005 0.00001 0.00001 0.00002 2.81361 R26 2.12869 0.00000 0.00011 -0.00005 0.00007 2.12876 R27 2.12412 0.00019 0.00009 -0.00005 0.00004 2.12416 A1 1.90097 -0.00004 -0.00001 0.00000 -0.00001 1.90096 A2 2.35483 0.00002 -0.00008 -0.00006 -0.00014 2.35469 A3 1.62219 0.00048 -0.00029 -0.00021 -0.00049 1.62170 A4 2.02736 0.00003 0.00009 0.00006 0.00014 2.02751 A5 1.53607 -0.00028 -0.00100 -0.00022 -0.00121 1.53486 A6 1.55437 -0.00013 0.00140 0.00035 0.00175 1.55612 A7 1.87062 0.00002 0.00004 0.00000 0.00004 1.87066 A8 2.10743 -0.00007 -0.00023 -0.00014 -0.00037 2.10706 A9 2.21351 0.00007 0.00018 0.00009 0.00027 2.21378 A10 1.86999 0.00007 -0.00005 0.00004 -0.00002 1.86998 A11 2.21245 0.00005 0.00017 0.00009 0.00026 2.21271 A12 2.10618 -0.00007 -0.00028 -0.00005 -0.00032 2.10585 A13 1.90107 -0.00008 0.00002 -0.00005 -0.00002 1.90105 A14 2.35407 0.00006 -0.00009 0.00000 -0.00008 2.35398 A15 1.62100 0.00053 -0.00022 0.00007 -0.00015 1.62085 A16 2.02801 0.00002 0.00006 0.00004 0.00010 2.02812 A17 1.53254 -0.00025 0.00081 0.00045 0.00127 1.53380 A18 1.55853 -0.00018 -0.00012 -0.00035 -0.00047 1.55806 A19 1.88202 0.00004 0.00000 0.00001 0.00001 1.88203 A20 1.86972 -0.00023 0.00011 0.00000 0.00011 1.86983 A21 1.92663 0.00029 -0.00019 -0.00004 -0.00023 1.92639 A22 1.98411 0.00004 0.00002 -0.00004 -0.00002 1.98409 A23 1.85339 -0.00002 -0.00020 0.00014 -0.00005 1.85334 A24 1.90407 0.00014 0.00017 0.00001 0.00018 1.90425 A25 1.92052 -0.00022 0.00008 -0.00006 0.00002 1.92054 A26 2.09787 -0.00002 0.00006 0.00004 0.00010 2.09797 A27 2.02000 0.00000 -0.00004 -0.00001 -0.00005 2.01995 A28 2.10717 0.00003 -0.00003 0.00004 0.00001 2.10718 A29 2.06399 -0.00001 0.00000 0.00003 0.00002 2.06401 A30 2.11230 0.00002 0.00005 0.00004 0.00009 2.11238 A31 2.09282 -0.00001 -0.00006 -0.00004 -0.00010 2.09272 A32 2.06435 0.00002 -0.00001 0.00000 -0.00001 2.06433 A33 2.09268 -0.00003 -0.00005 -0.00005 -0.00011 2.09257 A34 2.11224 0.00001 0.00006 0.00001 0.00007 2.11231 A35 2.10741 0.00002 -0.00001 0.00004 0.00003 2.10745 A36 2.09940 -0.00003 0.00002 0.00000 0.00002 2.09943 A37 2.02044 0.00000 -0.00004 -0.00001 -0.00005 2.02039 A38 1.86799 0.00135 0.00036 0.00013 0.00049 1.86848 A39 1.98402 -0.00001 0.00005 -0.00001 0.00004 1.98406 A40 1.90416 0.00014 0.00012 -0.00001 0.00011 1.90427 A41 1.92064 -0.00018 0.00004 -0.00007 -0.00002 1.92061 A42 1.87011 -0.00018 0.00004 -0.00008 -0.00004 1.87007 A43 1.92619 0.00029 0.00006 0.00001 0.00007 1.92626 A44 1.85335 -0.00006 -0.00036 0.00018 -0.00018 1.85316 A45 1.87189 0.00136 -0.00015 0.00002 -0.00013 1.87176 D1 0.00658 -0.00010 0.00046 0.00021 0.00067 0.00725 D2 2.73007 -0.00003 0.00049 0.00013 0.00061 2.73068 D3 -3.12605 0.00006 0.00099 0.00019 0.00118 -3.12487 D4 -0.40256 0.00013 0.00102 0.00011 0.00113 -0.40143 D5 1.55826 -0.00023 -0.00070 -0.00009 -0.00079 1.55747 D6 -2.00144 -0.00016 -0.00067 -0.00017 -0.00084 -2.00228 D7 -0.01293 0.00021 -0.00051 0.00004 -0.00047 -0.01340 D8 3.12160 0.00008 -0.00093 0.00005 -0.00088 3.12072 D9 -1.62617 -0.00021 0.00013 0.00033 0.00047 -1.62570 D10 -0.06952 0.00010 0.00077 0.00028 0.00105 -0.06847 D11 1.83022 0.00003 0.00072 0.00028 0.00100 1.83122 D12 -2.42461 0.00008 0.00078 0.00033 0.00111 -2.42350 D13 0.00212 -0.00004 -0.00022 -0.00036 -0.00058 0.00154 D14 2.68560 0.00004 -0.00067 -0.00019 -0.00086 2.68474 D15 -2.68839 -0.00007 -0.00012 -0.00019 -0.00031 -2.68870 D16 -0.00491 0.00001 -0.00057 -0.00003 -0.00059 -0.00551 D17 -0.01017 0.00017 -0.00009 0.00040 0.00031 -0.00986 D18 3.12198 -0.00003 -0.00048 0.00032 -0.00016 3.12182 D19 -1.55770 0.00025 -0.00087 -0.00011 -0.00098 -1.55868 D20 -2.72718 0.00006 0.00019 0.00020 0.00039 -2.72679 D21 0.40496 -0.00014 -0.00020 0.00012 -0.00007 0.40489 D22 2.00847 0.00014 -0.00059 -0.00030 -0.00090 2.00757 D23 0.01424 -0.00024 0.00037 -0.00026 0.00011 0.01435 D24 -3.11989 -0.00008 0.00068 -0.00020 0.00048 -3.11941 D25 1.62502 0.00024 0.00042 -0.00003 0.00039 1.62541 D26 0.06636 -0.00015 0.00096 0.00012 0.00108 0.06744 D27 -1.83336 -0.00005 0.00089 0.00016 0.00105 -1.83231 D28 2.42089 -0.00009 0.00086 0.00011 0.00096 2.42185 D29 -1.55500 -0.00005 -0.00040 -0.00003 -0.00044 -1.55543 D30 1.22961 -0.00003 -0.00043 0.00016 -0.00027 1.22934 D31 2.71753 -0.00005 -0.00013 -0.00018 -0.00031 2.71722 D32 -0.78104 -0.00002 -0.00016 0.00001 -0.00015 -0.78119 D33 0.54977 -0.00001 -0.00011 -0.00004 -0.00015 0.54962 D34 -2.94881 0.00002 -0.00013 0.00015 0.00002 -2.94880 D35 -0.74631 -0.00051 -0.00067 -0.00001 -0.00068 -0.74700 D36 -2.76722 -0.00037 -0.00059 -0.00008 -0.00066 -2.76788 D37 1.45758 -0.00042 -0.00072 -0.00014 -0.00086 1.45672 D38 -0.00373 0.00003 -0.00002 -0.00003 -0.00005 -0.00378 D39 -2.08955 0.00017 -0.00019 0.00008 -0.00011 -2.08965 D40 2.16678 0.00026 0.00014 -0.00008 0.00006 2.16684 D41 2.08160 -0.00015 0.00025 -0.00005 0.00020 2.08180 D42 -0.00422 0.00000 0.00007 0.00007 0.00014 -0.00408 D43 -2.03107 0.00009 0.00041 -0.00010 0.00031 -2.03076 D44 -2.17480 -0.00021 0.00015 0.00010 0.00025 -2.17454 D45 2.02257 -0.00007 -0.00002 0.00022 0.00019 2.02277 D46 -0.00428 0.00002 0.00031 0.00005 0.00036 -0.00392 D47 -0.57274 0.00000 0.00015 0.00017 0.00031 -0.57243 D48 2.74852 0.00001 0.00029 0.00001 0.00030 2.74881 D49 2.94378 -0.00002 0.00017 -0.00002 0.00015 2.94393 D50 -0.01815 -0.00001 0.00032 -0.00018 0.00014 -0.01801 D51 0.00112 0.00001 -0.00002 -0.00024 -0.00026 0.00086 D52 -2.96384 0.00001 -0.00002 0.00008 0.00006 -2.96378 D53 2.96512 0.00000 -0.00015 -0.00008 -0.00023 2.96489 D54 0.00015 0.00000 -0.00015 0.00024 0.00009 0.00024 D55 -2.94015 0.00000 -0.00025 0.00028 0.00002 -2.94013 D56 0.56935 0.00001 -0.00015 0.00018 0.00003 0.56938 D57 0.02275 -0.00001 -0.00027 -0.00005 -0.00032 0.02243 D58 -2.75094 0.00000 -0.00016 -0.00015 -0.00031 -2.75125 D59 -0.54350 -0.00002 0.00014 -0.00003 0.00011 -0.54338 D60 1.56158 0.00002 0.00036 -0.00011 0.00025 1.56183 D61 -2.71101 0.00000 -0.00001 0.00006 0.00006 -2.71096 D62 2.94844 -0.00002 0.00024 -0.00013 0.00011 2.94855 D63 -1.22967 0.00002 0.00046 -0.00021 0.00025 -1.22942 D64 0.78092 0.00000 0.00009 -0.00004 0.00005 0.78097 D65 -1.45236 0.00036 -0.00057 -0.00015 -0.00072 -1.45309 D66 0.75118 0.00042 -0.00043 -0.00021 -0.00063 0.75054 D67 2.77230 0.00032 -0.00054 -0.00020 -0.00074 2.77156 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003957 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.910289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477523 -2.667050 1.458362 2 6 0 0.898184 -2.237502 1.084808 3 6 0 0.905935 -0.837448 1.074929 4 6 0 -0.465177 -0.388238 1.444631 5 8 0 -1.275814 -1.521826 1.657356 6 1 0 1.753137 -2.895841 1.252642 7 1 0 1.768062 -0.187095 1.238417 8 8 0 -1.002722 0.695771 1.602244 9 8 0 -1.027979 -3.742760 1.627827 10 6 0 -0.366087 -0.786013 -1.466499 11 6 0 0.924748 -0.192757 -1.019914 12 6 0 2.116760 -0.855868 -1.260755 13 6 0 2.109350 -2.261794 -1.254878 14 6 0 0.910740 -2.910493 -1.009691 15 1 0 -0.553084 -0.422085 -2.516037 16 1 0 0.912446 0.893219 -0.830876 17 1 0 3.072564 -0.312794 -1.285382 18 1 0 3.059479 -2.814958 -1.274695 19 1 0 0.887260 -3.993946 -0.808128 20 1 0 -1.214156 -0.392569 -0.842658 21 6 0 -0.374752 -2.307715 -1.458005 22 1 0 -0.570221 -2.681173 -2.502660 23 1 0 -1.224830 -2.684607 -0.826476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488833 0.000000 3 C 2.325601 1.400111 0.000000 4 C 2.278886 2.325511 1.489435 0.000000 5 O 1.410108 2.359294 2.359581 1.409754 0.000000 6 H 2.251780 1.092027 2.233006 3.353483 3.350561 7 H 3.352790 2.232589 1.092222 2.251741 3.349954 8 O 3.406626 3.533451 2.504355 1.220194 2.235029 9 O 1.220193 2.504151 3.533632 3.406335 2.234914 10 C 3.479300 3.195993 2.842452 2.939850 3.335790 11 C 3.772312 2.934543 2.191881 2.836209 3.711694 12 C 4.171844 2.982534 2.630942 3.768844 4.524205 13 C 3.770652 2.634700 2.984120 4.174416 4.526367 14 C 2.842151 2.200000 2.939928 3.778705 3.717870 15 H 4.565240 4.285790 3.898242 3.961787 4.375955 16 H 4.455125 3.670350 2.574363 2.952611 4.100272 17 H 5.066929 3.748364 3.246631 4.469259 5.387937 18 H 4.472344 3.251447 3.750871 5.070197 5.391093 19 H 2.959774 2.582329 3.675559 4.461517 4.107174 20 H 3.318220 3.403070 2.893068 2.406799 2.743920 21 C 2.940217 2.844502 3.196498 3.481072 3.336916 22 H 3.962132 3.901665 4.286899 4.566146 4.375807 23 H 2.404009 2.891383 3.401102 3.317876 2.743006 6 7 8 9 10 6 H 0.000000 7 H 2.708824 0.000000 8 O 4.540557 2.930710 0.000000 9 O 2.931321 4.540070 4.438677 0.000000 10 C 4.041808 3.497121 3.466723 4.330739 0.000000 11 C 3.627313 2.410657 3.373475 4.840061 1.489175 12 C 3.257434 2.610499 4.509491 5.154361 2.492336 13 C 2.610854 3.261498 5.157066 4.510663 2.889724 14 C 2.414124 3.633990 4.846513 3.377543 2.520392 15 H 5.063700 4.420278 4.290922 5.331417 1.126473 16 H 4.405087 2.486188 3.102729 5.594888 2.204196 17 H 3.854164 2.843781 5.095444 6.088178 3.475782 18 H 2.846138 3.858646 6.091262 5.098310 3.985964 19 H 2.490452 4.410926 5.601373 3.108876 3.506446 20 H 4.411517 3.642350 2.684537 4.166742 1.123920 21 C 3.495914 4.044671 4.333636 3.465316 1.521751 22 H 4.421128 5.067904 5.333015 4.289223 2.169547 23 H 3.638082 4.411206 4.168329 2.679933 2.179846 11 12 13 14 15 11 C 0.000000 12 C 1.385141 0.000000 13 C 2.395706 1.405958 0.000000 14 C 2.717792 2.395622 1.384773 0.000000 15 H 2.115410 2.981940 3.473270 3.256383 0.000000 16 H 1.102375 2.166673 3.400951 3.807914 2.591828 17 H 2.167487 1.099589 2.174238 3.390801 3.830376 18 H 3.390860 2.174155 1.099604 2.167126 4.507481 19 H 3.807269 3.400600 2.166435 1.102292 4.213043 20 H 2.155516 3.388872 3.835312 3.298943 1.799467 21 C 2.520649 2.890398 2.492817 1.488898 2.169523 22 H 3.259706 3.477634 2.985455 2.115370 2.259192 23 H 3.296576 3.833942 3.388076 2.155284 2.902561 16 17 18 19 20 16 H 0.000000 17 H 2.515384 0.000000 18 H 4.307819 2.502221 0.000000 19 H 4.887283 4.307459 2.515201 0.000000 20 H 2.485121 4.310259 4.931387 4.169779 0.000000 21 C 3.506587 3.986665 3.476326 2.204176 2.179687 22 H 4.215382 4.512302 3.834126 2.592115 2.899650 23 H 4.167590 4.929877 4.309663 2.485081 2.292120 21 22 23 21 C 0.000000 22 H 1.126492 0.000000 23 H 1.124059 1.799478 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 -1.420842 1.141384 -0.239162 2 6 0 -0.297451 0.699081 -1.110359 3 6 0 -0.298867 -0.701027 -1.108135 4 6 0 -1.425184 -1.137497 -0.236746 5 8 0 -2.072463 0.003510 0.279528 6 1 0 0.090914 1.352207 -1.894656 7 1 0 0.084230 -1.356608 -1.893246 8 8 0 -1.885923 -2.216378 0.098826 9 8 0 -1.877269 2.222289 0.095786 10 6 0 0.960393 -0.760581 1.439462 11 6 0 1.376839 -1.360290 0.141555 12 6 0 2.294493 -0.707713 -0.665086 13 6 0 2.299366 0.698237 -0.665177 14 6 0 1.387357 1.357481 0.141812 15 1 0 1.681061 -1.130350 2.222309 16 1 0 1.207811 -2.444814 0.039240 17 1 0 2.885197 -1.258013 -1.411634 18 1 0 2.893750 1.244193 -1.412016 19 1 0 1.223246 2.442444 0.037068 20 1 0 -0.052594 -1.143410 1.740283 21 6 0 0.963577 0.761166 1.438592 22 1 0 1.682600 1.128841 2.223962 23 1 0 -0.049067 1.148701 1.735031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172146 0.8824822 0.6767078 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6459442155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508480663705E-01 A.U. after 11 cycles Convg = 0.8926D-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 -0.000051055 0.000039277 0.000038414 2 6 0.000011186 0.002541587 0.007690055 3 6 -0.000060964 -0.002582498 0.008286228 4 6 -0.000006188 -0.000000558 -0.000032308 5 8 0.000003691 -0.000011479 0.000055540 6 1 -0.000011538 -0.000020547 0.000002422 7 1 -0.000005542 0.000016862 -0.000000820 8 8 -0.000009527 0.000014536 -0.000021385 9 8 -0.000011310 -0.000055852 0.000004306 10 6 -0.000018585 0.000032868 -0.000011384 11 6 0.000117580 0.002528844 -0.008295541 12 6 -0.000030605 0.000027923 0.000010801 13 6 -0.000033131 -0.000027778 0.000023913 14 6 0.000086768 -0.002479329 -0.007740173 15 1 0.000014360 -0.000010454 0.000003277 16 1 -0.000006964 0.000000200 0.000004718 17 1 -0.000000012 -0.000008093 -0.000003688 18 1 0.000004189 0.000007797 -0.000002387 19 1 -0.000005214 -0.000005510 -0.000001484 20 1 0.000010494 0.000003184 0.000049309 21 6 -0.000057354 -0.000035653 -0.000042841 22 1 0.000016767 0.000015314 0.000006335 23 1 0.000042955 0.000009363 -0.000023307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008295541 RMS 0.002022534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008139004 RMS 0.000980184 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.11D-07 DEPred=-1.91D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 5.94D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00408 0.01078 0.01500 0.01622 0.01728 Eigenvalues --- 0.01848 0.02095 0.02169 0.02290 0.02382 Eigenvalues --- 0.02446 0.02505 0.02786 0.03361 0.03827 Eigenvalues --- 0.03932 0.04752 0.05251 0.05709 0.06430 Eigenvalues --- 0.07252 0.07973 0.08699 0.11229 0.12940 Eigenvalues --- 0.13153 0.13873 0.14831 0.14930 0.15722 Eigenvalues --- 0.15814 0.17527 0.17618 0.19173 0.20437 Eigenvalues --- 0.20908 0.21881 0.22071 0.28761 0.30334 Eigenvalues --- 0.31025 0.32288 0.32699 0.33341 0.33663 Eigenvalues --- 0.33678 0.34009 0.34573 0.34762 0.35653 Eigenvalues --- 0.36859 0.38471 0.40312 0.42524 0.45628 Eigenvalues --- 0.48378 0.52350 0.58914 0.67690 0.98147 Eigenvalues --- 1.166641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.27542626D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71353 -0.61815 -0.63457 0.68693 -0.14773 Iteration 1 RMS(Cart)= 0.00040324 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81349 -0.00004 0.00011 0.00007 0.00018 2.81367 R2 2.66472 0.00002 -0.00006 0.00001 -0.00005 2.66466 R3 2.30583 0.00005 0.00000 0.00001 0.00002 2.30585 R4 4.54292 0.00038 0.00067 0.00062 0.00129 4.54421 R5 2.64583 -0.00007 -0.00014 0.00002 -0.00011 2.64571 R6 2.06363 0.00000 0.00001 0.00001 0.00002 2.06365 R7 4.15740 0.00777 0.00000 0.00000 0.00000 4.15740 R8 2.81462 -0.00007 0.00006 0.00003 0.00009 2.81472 R9 2.06400 0.00001 0.00001 0.00001 0.00002 2.06402 R10 4.14206 0.00814 0.00000 0.00000 0.00000 4.14206 R11 2.66405 0.00004 0.00000 0.00002 0.00002 2.66407 R12 2.30583 0.00001 0.00001 -0.00002 -0.00001 2.30583 R13 4.54819 0.00042 -0.00090 -0.00014 -0.00103 4.54716 R14 2.81413 -0.00010 0.00006 -0.00006 0.00000 2.81413 R15 2.12873 -0.00001 0.00002 -0.00006 -0.00004 2.12869 R16 2.12390 0.00023 0.00006 -0.00002 0.00004 2.12394 R17 2.87569 0.00002 -0.00001 -0.00001 -0.00002 2.87567 R18 2.61754 -0.00003 -0.00009 -0.00003 -0.00012 2.61742 R19 2.08319 0.00000 0.00001 -0.00001 0.00000 2.08319 R20 2.65688 0.00004 0.00008 -0.00002 0.00007 2.65694 R21 2.07792 0.00000 0.00000 -0.00001 0.00000 2.07792 R22 2.61684 -0.00001 -0.00011 0.00001 -0.00010 2.61674 R23 2.07795 0.00000 -0.00001 0.00001 0.00000 2.07795 R24 2.08303 0.00001 -0.00001 0.00002 0.00001 2.08304 R25 2.81361 -0.00005 -0.00001 0.00006 0.00004 2.81365 R26 2.12876 -0.00001 0.00002 -0.00003 -0.00001 2.12875 R27 2.12416 0.00017 -0.00005 -0.00001 -0.00006 2.12411 A1 1.90096 -0.00004 0.00000 0.00001 0.00001 1.90097 A2 2.35469 0.00003 -0.00015 0.00000 -0.00015 2.35454 A3 1.62170 0.00049 -0.00036 -0.00018 -0.00054 1.62116 A4 2.02751 0.00001 0.00015 -0.00001 0.00014 2.02765 A5 1.53486 -0.00027 -0.00020 0.00004 -0.00016 1.53470 A6 1.55612 -0.00015 0.00079 0.00012 0.00091 1.55703 A7 1.87066 0.00002 -0.00001 0.00000 -0.00001 1.87065 A8 2.10706 -0.00004 -0.00038 0.00001 -0.00037 2.10668 A9 2.21378 0.00005 0.00033 -0.00003 0.00031 2.21408 A10 1.86998 0.00006 0.00002 -0.00002 0.00000 1.86998 A11 2.21271 0.00004 0.00030 -0.00002 0.00028 2.21299 A12 2.10585 -0.00005 -0.00031 0.00005 -0.00027 2.10559 A13 1.90105 -0.00006 -0.00001 0.00004 0.00003 1.90107 A14 2.35398 0.00006 -0.00008 0.00002 -0.00006 2.35393 A15 1.62085 0.00054 -0.00010 -0.00005 -0.00015 1.62071 A16 2.02812 0.00000 0.00009 -0.00006 0.00003 2.02815 A17 1.53380 -0.00026 0.00059 0.00028 0.00088 1.53468 A18 1.55806 -0.00018 -0.00026 -0.00027 -0.00052 1.55753 A19 1.88203 0.00003 0.00000 -0.00002 -0.00002 1.88201 A20 1.86983 -0.00024 0.00001 -0.00002 -0.00001 1.86982 A21 1.92639 0.00030 -0.00008 0.00001 -0.00007 1.92632 A22 1.98409 0.00004 -0.00001 0.00001 0.00000 1.98409 A23 1.85334 -0.00002 0.00003 0.00008 0.00011 1.85344 A24 1.90425 0.00014 0.00008 -0.00008 -0.00001 1.90425 A25 1.92054 -0.00023 -0.00002 0.00002 -0.00001 1.92053 A26 2.09797 -0.00002 0.00006 0.00003 0.00009 2.09806 A27 2.01995 0.00000 -0.00005 -0.00003 -0.00008 2.01987 A28 2.10718 0.00003 0.00006 -0.00001 0.00006 2.10724 A29 2.06401 -0.00001 0.00002 -0.00001 0.00002 2.06403 A30 2.11238 0.00001 0.00008 0.00000 0.00009 2.11247 A31 2.09272 -0.00001 -0.00011 0.00000 -0.00011 2.09261 A32 2.06433 0.00002 0.00001 0.00001 0.00002 2.06435 A33 2.09257 -0.00002 -0.00012 0.00000 -0.00012 2.09245 A34 2.11231 0.00000 0.00008 0.00003 0.00011 2.11242 A35 2.10745 0.00002 0.00005 0.00000 0.00005 2.10750 A36 2.09943 -0.00004 0.00003 -0.00001 0.00002 2.09945 A37 2.02039 0.00001 -0.00007 0.00000 -0.00007 2.02032 A38 1.86848 0.00135 0.00032 0.00007 0.00039 1.86888 A39 1.98406 -0.00001 0.00004 -0.00001 0.00002 1.98408 A40 1.90427 0.00013 0.00011 -0.00009 0.00001 1.90428 A41 1.92061 -0.00018 -0.00001 -0.00006 -0.00006 1.92055 A42 1.87007 -0.00018 0.00000 0.00002 0.00002 1.87009 A43 1.92626 0.00029 -0.00014 0.00001 -0.00012 1.92614 A44 1.85316 -0.00005 0.00000 0.00015 0.00015 1.85331 A45 1.87176 0.00136 0.00017 -0.00001 0.00016 1.87192 D1 0.00725 -0.00011 0.00017 0.00001 0.00017 0.00742 D2 2.73068 -0.00004 0.00014 -0.00003 0.00011 2.73079 D3 -3.12487 0.00005 0.00058 -0.00003 0.00055 -3.12432 D4 -0.40143 0.00012 0.00055 -0.00007 0.00049 -0.40095 D5 1.55747 -0.00023 -0.00016 -0.00002 -0.00018 1.55729 D6 -2.00228 -0.00016 -0.00019 -0.00006 -0.00024 -2.00252 D7 -0.01340 0.00021 0.00002 0.00013 0.00015 -0.01325 D8 3.12072 0.00009 -0.00031 0.00016 -0.00015 3.12057 D9 -1.62570 -0.00022 0.00047 0.00031 0.00077 -1.62493 D10 -0.06847 0.00011 0.00023 0.00008 0.00031 -0.06816 D11 1.83122 0.00004 0.00022 0.00010 0.00032 1.83154 D12 -2.42350 0.00007 0.00034 0.00009 0.00043 -2.42307 D13 0.00154 -0.00004 -0.00027 -0.00013 -0.00041 0.00114 D14 2.68474 0.00006 -0.00037 -0.00010 -0.00047 2.68427 D15 -2.68870 -0.00008 -0.00002 -0.00010 -0.00012 -2.68882 D16 -0.00551 0.00001 -0.00011 -0.00007 -0.00018 -0.00569 D17 -0.00986 0.00017 0.00029 0.00022 0.00051 -0.00935 D18 3.12182 -0.00002 0.00017 0.00036 0.00053 3.12235 D19 -1.55868 0.00026 -0.00030 -0.00007 -0.00037 -1.55905 D20 -2.72679 0.00006 0.00020 0.00021 0.00041 -2.72638 D21 0.40489 -0.00014 0.00007 0.00035 0.00042 0.40531 D22 2.00757 0.00015 -0.00040 -0.00007 -0.00047 2.00710 D23 0.01435 -0.00024 -0.00019 -0.00022 -0.00040 0.01395 D24 -3.11941 -0.00008 -0.00008 -0.00033 -0.00041 -3.11982 D25 1.62541 0.00024 -0.00009 -0.00017 -0.00026 1.62515 D26 0.06744 -0.00014 0.00025 0.00007 0.00031 0.06775 D27 -1.83231 -0.00006 0.00023 0.00002 0.00025 -1.83207 D28 2.42185 -0.00008 0.00015 0.00007 0.00022 2.42207 D29 -1.55543 -0.00004 -0.00035 0.00006 -0.00030 -1.55573 D30 1.22934 -0.00002 -0.00012 0.00002 -0.00010 1.22924 D31 2.71722 -0.00005 -0.00036 -0.00002 -0.00038 2.71684 D32 -0.78119 -0.00002 -0.00012 -0.00007 -0.00018 -0.78137 D33 0.54962 -0.00001 -0.00025 -0.00006 -0.00031 0.54931 D34 -2.94880 0.00001 -0.00002 -0.00010 -0.00011 -2.94891 D35 -0.74700 -0.00051 -0.00016 -0.00003 -0.00019 -0.74719 D36 -2.76788 -0.00038 -0.00015 -0.00005 -0.00020 -2.76808 D37 1.45672 -0.00041 -0.00025 0.00000 -0.00025 1.45647 D38 -0.00378 0.00003 0.00011 0.00012 0.00023 -0.00355 D39 -2.08965 0.00018 0.00002 0.00017 0.00019 -2.08947 D40 2.16684 0.00027 -0.00004 0.00008 0.00004 2.16688 D41 2.08180 -0.00015 0.00018 0.00004 0.00021 2.08201 D42 -0.00408 0.00000 0.00008 0.00009 0.00017 -0.00391 D43 -2.03076 0.00009 0.00002 0.00000 0.00002 -2.03074 D44 -2.17454 -0.00022 0.00025 0.00009 0.00034 -2.17421 D45 2.02277 -0.00007 0.00015 0.00014 0.00029 2.02306 D46 -0.00392 0.00002 0.00009 0.00005 0.00014 -0.00378 D47 -0.57243 -0.00001 0.00023 -0.00010 0.00013 -0.57231 D48 2.74881 0.00001 0.00026 -0.00008 0.00017 2.74899 D49 2.94393 -0.00002 0.00000 -0.00005 -0.00005 2.94388 D50 -0.01801 -0.00001 0.00003 -0.00004 -0.00001 -0.01801 D51 0.00086 0.00001 -0.00006 0.00018 0.00012 0.00098 D52 -2.96378 0.00001 0.00010 -0.00008 0.00002 -2.96377 D53 2.96489 0.00000 -0.00007 0.00017 0.00010 2.96498 D54 0.00024 0.00000 0.00009 -0.00010 -0.00001 0.00023 D55 -2.94013 -0.00001 -0.00007 -0.00015 -0.00022 -2.94035 D56 0.56938 0.00000 -0.00007 -0.00013 -0.00021 0.56917 D57 0.02243 0.00000 -0.00025 0.00011 -0.00014 0.02229 D58 -2.75125 0.00001 -0.00026 0.00013 -0.00013 -2.75138 D59 -0.54338 -0.00002 0.00004 -0.00003 0.00001 -0.54337 D60 1.56183 0.00001 0.00019 -0.00014 0.00005 1.56188 D61 -2.71096 0.00000 0.00012 0.00005 0.00017 -2.71078 D62 2.94855 -0.00002 0.00001 -0.00001 0.00000 2.94855 D63 -1.22942 0.00002 0.00016 -0.00012 0.00004 -1.22938 D64 0.78097 0.00000 0.00010 0.00007 0.00016 0.78114 D65 -1.45309 0.00036 -0.00006 -0.00002 -0.00008 -1.45316 D66 0.75054 0.00042 -0.00012 -0.00007 -0.00018 0.75036 D67 2.77156 0.00033 -0.00018 0.00004 -0.00014 2.77141 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-9.254478D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477359 -2.667262 1.458879 2 6 0 0.898197 -2.237466 1.084677 3 6 0 0.905692 -0.837471 1.074738 4 6 0 -0.465535 -0.388483 1.444481 5 8 0 -1.275813 -1.522201 1.657952 6 1 0 1.753106 -2.895914 1.252373 7 1 0 1.767525 -0.186702 1.238189 8 8 0 -1.003327 0.695471 1.601612 9 8 0 -1.027279 -3.743146 1.629054 10 6 0 -0.365952 -0.785782 -1.466545 11 6 0 0.925004 -0.192704 -1.020077 12 6 0 2.116892 -0.855970 -1.260755 13 6 0 2.109306 -2.261931 -1.254785 14 6 0 0.910621 -2.910468 -1.009819 15 1 0 -0.553032 -0.421745 -2.516009 16 1 0 0.912781 0.893278 -0.831061 17 1 0 3.072823 -0.313122 -1.285308 18 1 0 3.059433 -2.815105 -1.274466 19 1 0 0.886909 -3.993947 -0.808392 20 1 0 -1.213850 -0.392315 -0.842450 21 6 0 -0.374773 -2.307473 -1.458202 22 1 0 -0.570222 -2.680820 -2.502894 23 1 0 -1.224824 -2.684264 -0.826631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488928 0.000000 3 C 2.325625 1.400051 0.000000 4 C 2.278855 2.325503 1.489484 0.000000 5 O 1.410079 2.359358 2.359651 1.409764 0.000000 6 H 2.251645 1.092037 2.233127 3.353578 3.350512 7 H 3.352817 2.232695 1.092233 2.251628 3.349874 8 O 3.406609 3.533431 2.504368 1.220191 2.235059 9 O 1.220203 2.504172 3.533636 3.406374 2.234995 10 C 3.480012 3.195965 2.842159 2.939700 3.336561 11 C 3.772967 2.934580 2.191882 2.836543 3.712545 12 C 4.172208 2.982414 2.630945 3.769054 4.524727 13 C 3.770822 2.634476 2.984032 4.174404 4.526617 14 C 2.842553 2.200000 2.939850 3.778598 3.718169 15 H 4.565940 4.285773 3.897969 3.961596 4.376684 16 H 4.455755 3.670398 2.574414 2.953092 4.101178 17 H 5.067182 3.748190 3.246724 4.469609 5.388440 18 H 4.472352 3.251179 3.750786 5.070165 5.391200 19 H 2.960040 2.582452 3.675577 4.461380 4.107279 20 H 3.318722 3.402814 2.892444 2.406251 2.744538 21 C 2.940975 2.844572 3.196292 3.480852 3.337506 22 H 3.962884 3.901728 4.286689 4.565911 4.376402 23 H 2.404693 2.891357 3.400727 3.317391 2.743382 6 7 8 9 10 6 H 0.000000 7 H 2.709287 0.000000 8 O 4.540698 2.930517 0.000000 9 O 2.930910 4.540043 4.438766 0.000000 10 C 4.041730 3.496599 3.466114 4.331984 0.000000 11 C 3.627275 2.410320 3.373510 4.840965 1.489176 12 C 3.257226 2.610497 4.509532 5.154860 2.492346 13 C 2.610489 3.261641 5.156909 4.510952 2.889768 14 C 2.414024 3.634106 4.846191 3.378233 2.520422 15 H 5.063644 4.419754 4.290191 5.332744 1.126453 16 H 4.405090 2.485707 3.102982 5.595750 2.204142 17 H 3.853867 2.843910 5.095741 6.088465 3.475835 18 H 2.845688 3.858881 6.091141 5.098324 3.986014 19 H 2.490528 4.411245 5.601049 3.109366 3.506443 20 H 4.411249 3.641419 2.683475 4.167878 1.123941 21 C 3.495905 4.044457 4.333038 3.466709 1.521739 22 H 4.421103 5.067680 5.332344 4.290738 2.169542 23 H 3.638011 4.410833 4.167498 2.681538 2.179767 11 12 13 14 15 11 C 0.000000 12 C 1.385079 0.000000 13 C 2.395696 1.405994 0.000000 14 C 2.717821 2.395625 1.384722 0.000000 15 H 2.115387 2.982064 3.473473 3.256475 0.000000 16 H 1.102376 2.166654 3.400964 3.807944 2.591706 17 H 2.167481 1.099587 2.174202 3.390755 3.830567 18 H 3.390795 2.174116 1.099605 2.167147 4.507716 19 H 3.807323 3.400645 2.166426 1.102298 4.213076 20 H 2.155480 3.388775 3.835212 3.298861 1.799541 21 C 2.520639 2.890370 2.492810 1.488921 2.169493 22 H 3.259627 3.477580 2.985484 2.115397 2.259178 23 H 3.296521 3.833821 3.387935 2.155191 2.902464 16 17 18 19 20 16 H 0.000000 17 H 2.515457 0.000000 18 H 4.307764 2.502042 0.000000 19 H 4.887345 4.307452 2.515304 0.000000 20 H 2.485043 4.310216 4.931278 4.169664 0.000000 21 C 3.506552 3.986633 3.476380 2.204153 2.179686 22 H 4.215269 4.512237 3.834249 2.592078 2.899756 23 H 4.167515 4.929753 4.309586 2.484958 2.292030 21 22 23 21 C 0.000000 22 H 1.126485 0.000000 23 H 1.124029 1.799548 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 -1.421651 1.140981 -0.238831 2 6 0 -0.297698 0.699423 -1.109844 3 6 0 -0.298570 -0.700627 -1.108141 4 6 0 -1.424716 -1.137871 -0.236835 5 8 0 -2.072861 0.002687 0.279373 6 1 0 0.090386 1.353264 -1.893698 7 1 0 0.084619 -1.356016 -1.893381 8 8 0 -1.884693 -2.217094 0.098674 9 8 0 -1.878796 2.221667 0.095883 10 6 0 0.961026 -0.761235 1.438938 11 6 0 1.377818 -1.359869 0.140645 12 6 0 2.294901 -0.706270 -0.665710 13 6 0 2.298941 0.699718 -0.664953 14 6 0 1.386819 1.357936 0.142659 15 1 0 1.681817 -1.131205 2.221549 16 1 0 1.209350 -2.444422 0.037704 17 1 0 2.885824 -1.255665 -1.412750 18 1 0 2.892905 1.246367 -1.411621 19 1 0 1.222164 2.442906 0.038784 20 1 0 -0.051861 -1.144721 1.739339 21 6 0 0.963530 0.760502 1.439110 22 1 0 1.682482 1.127971 2.224630 23 1 0 -0.049290 1.147305 1.735792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172317 0.8823725 0.6766256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6378775933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508482375949E-01 A.U. after 11 cycles Convg = 0.6529D-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 -0.000006541 0.000023796 0.000025523 2 6 -0.000039583 0.002492072 0.007742280 3 6 -0.000086005 -0.002543517 0.008318913 4 6 0.000015707 -0.000011609 -0.000026152 5 8 0.000004481 -0.000008392 0.000037244 6 1 -0.000000572 0.000000920 -0.000000557 7 1 0.000002759 -0.000002871 -0.000001960 8 8 -0.000013912 0.000010572 -0.000013989 9 8 -0.000010412 -0.000015472 -0.000011851 10 6 -0.000014381 0.000033704 -0.000003331 11 6 0.000080992 0.002553046 -0.008307471 12 6 0.000001151 0.000000345 0.000006544 13 6 -0.000006009 -0.000005387 -0.000000380 14 6 0.000055673 -0.002496939 -0.007762526 15 1 0.000005683 -0.000004480 -0.000003517 16 1 -0.000001710 0.000002613 0.000003270 17 1 -0.000001193 -0.000000240 -0.000003132 18 1 -0.000000255 -0.000000044 0.000000488 19 1 -0.000000856 -0.000001028 0.000003862 20 1 0.000012127 0.000001535 0.000027337 21 6 -0.000035704 -0.000039672 -0.000023798 22 1 0.000013341 0.000012019 0.000009425 23 1 0.000025220 -0.000000972 -0.000016221 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318913 RMS 0.002028355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008171601 RMS 0.000983772 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.71D-07 DEPred=-9.25D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 3.31D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00429 0.01035 0.01389 0.01553 0.01698 Eigenvalues --- 0.01848 0.02096 0.02176 0.02255 0.02362 Eigenvalues --- 0.02497 0.02545 0.02609 0.03124 0.03816 Eigenvalues --- 0.03895 0.04393 0.04935 0.05704 0.05909 Eigenvalues --- 0.07246 0.07507 0.08698 0.11929 0.12979 Eigenvalues --- 0.13243 0.14127 0.14818 0.14931 0.15719 Eigenvalues --- 0.15808 0.17481 0.17667 0.19096 0.20419 Eigenvalues --- 0.20915 0.21841 0.22293 0.28703 0.30341 Eigenvalues --- 0.31044 0.32311 0.32738 0.33273 0.33663 Eigenvalues --- 0.33679 0.34016 0.34565 0.34744 0.35564 Eigenvalues --- 0.36796 0.37847 0.40390 0.42414 0.45685 Eigenvalues --- 0.47835 0.52416 0.58908 0.68362 0.97903 Eigenvalues --- 1.154731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.27088569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84841 -0.91130 -0.30487 0.59838 -0.23063 Iteration 1 RMS(Cart)= 0.00020232 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81367 -0.00008 0.00009 -0.00001 0.00008 2.81375 R2 2.66466 0.00001 -0.00004 -0.00001 -0.00005 2.66461 R3 2.30585 0.00002 0.00002 0.00000 0.00001 2.30586 R4 4.54421 0.00037 0.00047 0.00030 0.00078 4.54499 R5 2.64571 -0.00005 -0.00006 0.00002 -0.00004 2.64567 R6 2.06365 0.00000 0.00000 0.00000 0.00000 2.06366 R7 4.15740 0.00779 0.00000 0.00000 0.00000 4.15740 R8 2.81472 -0.00009 0.00003 -0.00004 -0.00001 2.81470 R9 2.06402 0.00000 0.00001 0.00000 0.00000 2.06402 R10 4.14206 0.00817 0.00000 0.00000 0.00000 4.14206 R11 2.66407 0.00002 0.00002 0.00001 0.00003 2.66410 R12 2.30583 0.00001 0.00000 0.00001 0.00001 2.30584 R13 4.54716 0.00043 -0.00037 -0.00011 -0.00048 4.54667 R14 2.81413 -0.00010 -0.00002 0.00003 0.00001 2.81415 R15 2.12869 0.00000 -0.00004 0.00004 0.00000 2.12869 R16 2.12394 0.00022 -0.00001 0.00002 0.00001 2.12395 R17 2.87567 0.00003 0.00005 0.00005 0.00010 2.87577 R18 2.61742 0.00000 -0.00007 0.00004 -0.00003 2.61738 R19 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 R20 2.65694 0.00003 0.00002 0.00002 0.00004 2.65698 R21 2.07792 0.00000 -0.00001 0.00001 0.00000 2.07792 R22 2.61674 0.00002 -0.00006 0.00000 -0.00005 2.61669 R23 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 R24 2.08304 0.00000 0.00002 -0.00001 0.00000 2.08304 R25 2.81365 -0.00006 0.00006 -0.00004 0.00002 2.81367 R26 2.12875 -0.00002 -0.00005 -0.00001 -0.00006 2.12869 R27 2.12411 0.00018 -0.00005 -0.00004 -0.00009 2.12402 A1 1.90097 -0.00004 0.00002 -0.00002 0.00000 1.90097 A2 2.35454 0.00004 -0.00009 0.00002 -0.00007 2.35447 A3 1.62116 0.00051 -0.00033 -0.00004 -0.00038 1.62078 A4 2.02765 0.00000 0.00007 0.00000 0.00007 2.02771 A5 1.53470 -0.00028 0.00029 0.00009 0.00038 1.53508 A6 1.55703 -0.00016 0.00012 -0.00004 0.00008 1.55711 A7 1.87065 0.00002 -0.00002 0.00001 -0.00002 1.87063 A8 2.10668 -0.00002 -0.00019 0.00004 -0.00016 2.10653 A9 2.21408 0.00003 0.00015 -0.00005 0.00010 2.21419 A10 1.86998 0.00005 0.00002 0.00000 0.00002 1.86999 A11 2.21299 0.00002 0.00014 -0.00005 0.00009 2.21308 A12 2.10559 -0.00003 -0.00008 0.00003 -0.00004 2.10554 A13 1.90107 -0.00006 0.00001 0.00000 0.00001 1.90108 A14 2.35393 0.00007 0.00000 0.00001 0.00001 2.35394 A15 1.62071 0.00054 -0.00001 -0.00001 -0.00003 1.62068 A16 2.02815 0.00000 -0.00001 -0.00001 -0.00002 2.02814 A17 1.53468 -0.00027 0.00035 0.00017 0.00052 1.53520 A18 1.55753 -0.00018 -0.00033 -0.00016 -0.00048 1.55705 A19 1.88201 0.00004 -0.00002 0.00001 0.00000 1.88200 A20 1.86982 -0.00024 -0.00004 0.00002 -0.00002 1.86980 A21 1.92632 0.00030 -0.00001 -0.00001 -0.00002 1.92630 A22 1.98409 0.00004 -0.00001 -0.00002 -0.00002 1.98407 A23 1.85344 -0.00002 0.00015 -0.00002 0.00013 1.85357 A24 1.90425 0.00014 -0.00006 0.00001 -0.00005 1.90420 A25 1.92053 -0.00023 -0.00002 0.00002 -0.00001 1.92052 A26 2.09806 -0.00003 0.00006 -0.00001 0.00004 2.09810 A27 2.01987 0.00001 -0.00006 0.00002 -0.00004 2.01983 A28 2.10724 0.00002 0.00005 0.00000 0.00004 2.10728 A29 2.06403 -0.00001 0.00002 0.00000 0.00002 2.06404 A30 2.11247 0.00000 0.00005 -0.00002 0.00003 2.11250 A31 2.09261 0.00000 -0.00006 0.00001 -0.00004 2.09257 A32 2.06435 0.00002 0.00001 -0.00001 0.00000 2.06436 A33 2.09245 -0.00001 -0.00007 0.00002 -0.00005 2.09240 A34 2.11242 -0.00001 0.00007 -0.00003 0.00004 2.11246 A35 2.10750 0.00002 0.00004 0.00001 0.00004 2.10754 A36 2.09945 -0.00004 0.00002 -0.00002 -0.00001 2.09944 A37 2.02032 0.00002 -0.00003 0.00001 -0.00002 2.02029 A38 1.86888 0.00135 0.00015 0.00005 0.00020 1.86908 A39 1.98408 -0.00001 -0.00001 0.00001 0.00000 1.98408 A40 1.90428 0.00013 -0.00007 0.00004 -0.00003 1.90425 A41 1.92055 -0.00018 -0.00006 0.00004 -0.00002 1.92053 A42 1.87009 -0.00018 0.00000 -0.00001 -0.00002 1.87007 A43 1.92614 0.00030 -0.00008 -0.00006 -0.00014 1.92600 A44 1.85331 -0.00006 0.00024 -0.00001 0.00023 1.85354 A45 1.87192 0.00136 0.00017 -0.00002 0.00015 1.87207 D1 0.00742 -0.00011 0.00001 -0.00010 -0.00009 0.00733 D2 2.73079 -0.00004 -0.00009 -0.00013 -0.00021 2.73058 D3 -3.12432 0.00005 0.00003 -0.00012 -0.00009 -3.12441 D4 -0.40095 0.00012 -0.00007 -0.00014 -0.00021 -0.40116 D5 1.55729 -0.00023 0.00020 -0.00002 0.00018 1.55747 D6 -2.00252 -0.00016 0.00010 -0.00004 0.00006 -2.00246 D7 -0.01325 0.00021 0.00029 0.00017 0.00046 -0.01278 D8 3.12057 0.00009 0.00028 0.00018 0.00046 3.12103 D9 -1.62493 -0.00023 0.00055 0.00018 0.00073 -1.62420 D10 -0.06816 0.00011 -0.00010 -0.00003 -0.00013 -0.06829 D11 1.83154 0.00004 -0.00007 -0.00004 -0.00011 1.83144 D12 -2.42307 0.00006 -0.00001 -0.00004 -0.00006 -2.42313 D13 0.00114 -0.00003 -0.00029 -0.00001 -0.00029 0.00085 D14 2.68427 0.00007 -0.00013 -0.00004 -0.00017 2.68410 D15 -2.68882 -0.00009 -0.00008 0.00000 -0.00008 -2.68890 D16 -0.00569 0.00001 0.00007 -0.00003 0.00004 -0.00565 D17 -0.00935 0.00016 0.00048 0.00011 0.00059 -0.00876 D18 3.12235 -0.00003 0.00059 0.00017 0.00076 3.12310 D19 -1.55905 0.00027 0.00011 -0.00006 0.00005 -1.55900 D20 -2.72638 0.00006 0.00027 0.00016 0.00043 -2.72595 D21 0.40531 -0.00013 0.00038 0.00022 0.00060 0.40591 D22 2.00710 0.00016 -0.00010 -0.00001 -0.00011 2.00700 D23 0.01395 -0.00023 -0.00047 -0.00017 -0.00064 0.01331 D24 -3.11982 -0.00008 -0.00056 -0.00022 -0.00078 -3.12060 D25 1.62515 0.00025 -0.00037 -0.00013 -0.00050 1.62465 D26 0.06775 -0.00014 -0.00015 0.00004 -0.00011 0.06763 D27 -1.83207 -0.00006 -0.00018 0.00003 -0.00014 -1.83221 D28 2.42207 -0.00007 -0.00017 0.00004 -0.00013 2.42194 D29 -1.55573 -0.00004 -0.00005 -0.00006 -0.00011 -1.55583 D30 1.22924 -0.00002 0.00008 -0.00004 0.00004 1.22928 D31 2.71684 -0.00004 -0.00020 -0.00004 -0.00024 2.71660 D32 -0.78137 -0.00002 -0.00007 -0.00003 -0.00009 -0.78147 D33 0.54931 0.00000 -0.00016 -0.00004 -0.00019 0.54911 D34 -2.94891 0.00001 -0.00002 -0.00002 -0.00005 -2.94896 D35 -0.74719 -0.00052 0.00012 -0.00001 0.00012 -0.74707 D36 -2.76808 -0.00038 0.00009 -0.00001 0.00008 -2.76800 D37 1.45647 -0.00041 0.00009 -0.00003 0.00007 1.45653 D38 -0.00355 0.00003 0.00012 0.00010 0.00022 -0.00332 D39 -2.08947 0.00017 0.00018 0.00008 0.00026 -2.08920 D40 2.16688 0.00027 -0.00004 0.00005 0.00001 2.16690 D41 2.08201 -0.00015 0.00003 0.00012 0.00015 2.08216 D42 -0.00391 0.00000 0.00009 0.00011 0.00019 -0.00372 D43 -2.03074 0.00009 -0.00013 0.00007 -0.00006 -2.03080 D44 -2.17421 -0.00022 0.00016 0.00011 0.00027 -2.17394 D45 2.02306 -0.00008 0.00021 0.00010 0.00031 2.02337 D46 -0.00378 0.00002 0.00000 0.00007 0.00006 -0.00372 D47 -0.57231 -0.00001 0.00004 0.00000 0.00005 -0.57226 D48 2.74899 0.00000 0.00000 0.00001 0.00001 2.74900 D49 2.94388 -0.00002 -0.00007 -0.00001 -0.00009 2.94379 D50 -0.01801 -0.00001 -0.00012 -0.00001 -0.00012 -0.01814 D51 0.00098 0.00001 0.00008 -0.00005 0.00003 0.00102 D52 -2.96377 0.00001 0.00000 0.00010 0.00010 -2.96367 D53 2.96498 0.00000 0.00013 -0.00006 0.00007 2.96506 D54 0.00023 0.00000 0.00006 0.00009 0.00014 0.00037 D55 -2.94035 0.00000 -0.00005 0.00011 0.00006 -2.94029 D56 0.56917 0.00001 -0.00011 0.00013 0.00001 0.56918 D57 0.02229 0.00000 0.00001 -0.00003 -0.00002 0.02227 D58 -2.75138 0.00001 -0.00005 -0.00001 -0.00006 -2.75144 D59 -0.54337 -0.00003 0.00001 -0.00016 -0.00015 -0.54352 D60 1.56188 0.00001 -0.00008 -0.00011 -0.00020 1.56169 D61 -2.71078 -0.00001 0.00016 -0.00016 -0.00001 -2.71079 D62 2.94855 -0.00002 -0.00007 -0.00013 -0.00020 2.94834 D63 -1.22938 0.00002 -0.00016 -0.00009 -0.00025 -1.22963 D64 0.78114 0.00000 0.00008 -0.00014 -0.00006 0.78108 D65 -1.45316 0.00035 0.00017 0.00004 0.00020 -1.45296 D66 0.75036 0.00042 0.00005 0.00003 0.00008 0.75044 D67 2.77141 0.00033 0.00014 -0.00002 0.00012 2.77153 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.876109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2202 -DE/DX = 0.0 ! ! R4 R(1,23) 2.4047 -DE/DX = 0.0004 ! ! R5 R(2,3) 1.4001 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.092 -DE/DX = 0.0 ! ! R7 R(2,14) 2.2 -DE/DX = 0.0078 ! ! R8 R(3,4) 1.4895 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R10 R(3,11) 2.1919 -DE/DX = 0.0082 ! ! R11 R(4,5) 1.4098 -DE/DX = 0.0 ! ! R12 R(4,8) 1.2202 -DE/DX = 0.0 ! ! R13 R(4,20) 2.4063 -DE/DX = 0.0004 ! ! R14 R(10,11) 1.4892 -DE/DX = -0.0001 ! ! R15 R(10,15) 1.1265 -DE/DX = 0.0 ! ! R16 R(10,20) 1.1239 -DE/DX = 0.0002 ! ! R17 R(10,21) 1.5217 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3851 -DE/DX = 0.0 ! ! R19 R(11,16) 1.1024 -DE/DX = 0.0 ! ! R20 R(12,13) 1.406 -DE/DX = 0.0 ! ! R21 R(12,17) 1.0996 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3847 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0996 -DE/DX = 0.0 ! ! R24 R(14,19) 1.1023 -DE/DX = 0.0 ! ! R25 R(14,21) 1.4889 -DE/DX = -0.0001 ! ! R26 R(21,22) 1.1265 -DE/DX = 0.0 ! ! R27 R(21,23) 1.124 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 108.9174 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.9049 -DE/DX = 0.0 ! ! A3 A(2,1,23) 92.8856 -DE/DX = 0.0005 ! ! A4 A(5,1,9) 116.1756 -DE/DX = 0.0 ! ! A5 A(5,1,23) 87.9319 -DE/DX = -0.0003 ! ! A6 A(9,1,23) 89.2111 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 107.1803 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.7041 -DE/DX = 0.0 ! ! A9 A(3,2,6) 126.8577 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.1417 -DE/DX = 0.0001 ! ! A11 A(2,3,7) 126.7949 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.6412 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.9234 -DE/DX = -0.0001 ! ! A14 A(3,4,8) 134.87 -DE/DX = 0.0001 ! ! A15 A(3,4,20) 92.8597 -DE/DX = 0.0005 ! ! A16 A(5,4,8) 116.2046 -DE/DX = 0.0 ! ! A17 A(5,4,20) 87.9306 -DE/DX = -0.0003 ! ! A18 A(8,4,20) 89.2402 -DE/DX = -0.0002 ! ! A19 A(1,5,4) 107.8311 -DE/DX = 0.0 ! ! A20 A(11,10,15) 107.1326 -DE/DX = -0.0002 ! ! A21 A(11,10,20) 110.3702 -DE/DX = 0.0003 ! ! A22 A(11,10,21) 113.68 -DE/DX = 0.0 ! ! A23 A(15,10,20) 106.1945 -DE/DX = 0.0 ! ! A24 A(15,10,21) 109.1054 -DE/DX = 0.0001 ! ! A25 A(20,10,21) 110.0384 -DE/DX = -0.0002 ! ! A26 A(10,11,12) 120.2099 -DE/DX = 0.0 ! ! A27 A(10,11,16) 115.73 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.7358 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.26 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.0355 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.898 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.2788 -DE/DX = 0.0 ! ! A33 A(12,13,18) 119.8887 -DE/DX = 0.0 ! ! A34 A(14,13,18) 121.0329 -DE/DX = 0.0 ! ! A35 A(13,14,19) 120.7507 -DE/DX = 0.0 ! ! A36 A(13,14,21) 120.2895 -DE/DX = 0.0 ! ! A37 A(19,14,21) 115.7555 -DE/DX = 0.0 ! ! A38 A(4,20,10) 107.0789 -DE/DX = 0.0013 ! ! A39 A(10,21,14) 113.6796 -DE/DX = 0.0 ! ! A40 A(10,21,22) 109.1072 -DE/DX = 0.0001 ! ! A41 A(10,21,23) 110.0395 -DE/DX = -0.0002 ! ! A42 A(14,21,22) 107.1481 -DE/DX = -0.0002 ! ! A43 A(14,21,23) 110.3596 -DE/DX = 0.0003 ! ! A44 A(22,21,23) 106.1869 -DE/DX = -0.0001 ! ! A45 A(1,23,21) 107.2531 -DE/DX = 0.0014 ! ! D1 D(5,1,2,3) 0.4251 -DE/DX = -0.0001 ! ! D2 D(5,1,2,6) 156.4627 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.0101 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -22.9725 -DE/DX = 0.0001 ! ! D5 D(23,1,2,3) 89.2264 -DE/DX = -0.0002 ! ! D6 D(23,1,2,6) -114.7361 -DE/DX = -0.0002 ! ! D7 D(2,1,5,4) -0.759 -DE/DX = 0.0002 ! ! D8 D(9,1,5,4) 178.7953 -DE/DX = 0.0001 ! ! D9 D(23,1,5,4) -93.1016 -DE/DX = -0.0002 ! ! D10 D(2,1,23,21) -3.9051 -DE/DX = 0.0001 ! ! D11 D(5,1,23,21) 104.9397 -DE/DX = 0.0 ! ! D12 D(9,1,23,21) -138.8319 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.0653 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 153.7974 -DE/DX = 0.0001 ! ! D15 D(6,2,3,4) -154.0581 -DE/DX = -0.0001 ! ! D16 D(6,2,3,7) -0.326 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.5355 -DE/DX = 0.0002 ! ! D18 D(2,3,4,8) 178.8973 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -89.3267 -DE/DX = 0.0003 ! ! D20 D(7,3,4,5) -156.2103 -DE/DX = 0.0001 ! ! D21 D(7,3,4,8) 23.2225 -DE/DX = -0.0001 ! ! D22 D(7,3,4,20) 114.9985 -DE/DX = 0.0002 ! ! D23 D(3,4,5,1) 0.7995 -DE/DX = -0.0002 ! ! D24 D(8,4,5,1) -178.7525 -DE/DX = -0.0001 ! ! D25 D(20,4,5,1) 93.1142 -DE/DX = 0.0002 ! ! D26 D(3,4,20,10) 3.8817 -DE/DX = -0.0001 ! ! D27 D(5,4,20,10) -104.9697 -DE/DX = -0.0001 ! ! D28 D(8,4,20,10) 138.7743 -DE/DX = -0.0001 ! ! D29 D(15,10,11,12) -89.1366 -DE/DX = 0.0 ! ! D30 D(15,10,11,16) 70.4304 -DE/DX = 0.0 ! ! D31 D(20,10,11,12) 155.6636 -DE/DX = 0.0 ! ! D32 D(20,10,11,16) -44.7695 -DE/DX = 0.0 ! ! D33 D(21,10,11,12) 31.4729 -DE/DX = 0.0 ! ! D34 D(21,10,11,16) -168.9601 -DE/DX = 0.0 ! ! D35 D(11,10,20,4) -42.8107 -DE/DX = -0.0005 ! ! D36 D(15,10,20,4) -158.5994 -DE/DX = -0.0004 ! ! D37 D(21,10,20,4) 83.4495 -DE/DX = -0.0004 ! ! D38 D(11,10,21,14) -0.2032 -DE/DX = 0.0 ! ! D39 D(11,10,21,22) -119.7175 -DE/DX = 0.0002 ! ! D40 D(11,10,21,23) 124.1532 -DE/DX = 0.0003 ! ! D41 D(15,10,21,14) 119.2905 -DE/DX = -0.0001 ! ! D42 D(15,10,21,22) -0.2239 -DE/DX = 0.0 ! ! D43 D(15,10,21,23) -116.3531 -DE/DX = 0.0001 ! ! D44 D(20,10,21,14) -124.5729 -DE/DX = -0.0002 ! ! D45 D(20,10,21,22) 115.9127 -DE/DX = -0.0001 ! ! D46 D(20,10,21,23) -0.2165 -DE/DX = 0.0 ! ! D47 D(10,11,12,13) -32.7908 -DE/DX = 0.0 ! ! D48 D(10,11,12,17) 157.5054 -DE/DX = 0.0 ! ! D49 D(16,11,12,13) 168.6718 -DE/DX = 0.0 ! ! D50 D(16,11,12,17) -1.032 -DE/DX = 0.0 ! ! D51 D(11,12,13,14) 0.0564 -DE/DX = 0.0 ! ! D52 D(11,12,13,18) -169.8114 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 169.8811 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) 0.0133 -DE/DX = 0.0 ! ! D55 D(12,13,14,19) -168.4696 -DE/DX = 0.0 ! ! D56 D(12,13,14,21) 32.6109 -DE/DX = 0.0 ! ! D57 D(18,13,14,19) 1.2772 -DE/DX = 0.0 ! ! D58 D(18,13,14,21) -157.6422 -DE/DX = 0.0 ! ! D59 D(13,14,21,10) -31.1329 -DE/DX = 0.0 ! ! D60 D(13,14,21,22) 89.4894 -DE/DX = 0.0 ! ! D61 D(13,14,21,23) -155.3165 -DE/DX = 0.0 ! ! D62 D(19,14,21,10) 168.9393 -DE/DX = 0.0 ! ! D63 D(19,14,21,22) -70.4384 -DE/DX = 0.0 ! ! D64 D(19,14,21,23) 44.7558 -DE/DX = 0.0 ! ! D65 D(10,21,23,1) -83.2602 -DE/DX = 0.0004 ! ! D66 D(14,21,23,1) 42.9926 -DE/DX = 0.0004 ! ! D67 D(22,21,23,1) 158.7902 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477359 -2.667262 1.458879 2 6 0 0.898197 -2.237466 1.084677 3 6 0 0.905692 -0.837471 1.074738 4 6 0 -0.465535 -0.388483 1.444481 5 8 0 -1.275813 -1.522201 1.657952 6 1 0 1.753106 -2.895914 1.252373 7 1 0 1.767525 -0.186702 1.238189 8 8 0 -1.003327 0.695471 1.601612 9 8 0 -1.027279 -3.743146 1.629054 10 6 0 -0.365952 -0.785782 -1.466545 11 6 0 0.925004 -0.192704 -1.020077 12 6 0 2.116892 -0.855970 -1.260755 13 6 0 2.109306 -2.261931 -1.254785 14 6 0 0.910621 -2.910468 -1.009819 15 1 0 -0.553032 -0.421745 -2.516009 16 1 0 0.912781 0.893278 -0.831061 17 1 0 3.072823 -0.313122 -1.285308 18 1 0 3.059433 -2.815105 -1.274466 19 1 0 0.886909 -3.993947 -0.808392 20 1 0 -1.213850 -0.392315 -0.842450 21 6 0 -0.374773 -2.307473 -1.458202 22 1 0 -0.570222 -2.680820 -2.502894 23 1 0 -1.224824 -2.684264 -0.826631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488928 0.000000 3 C 2.325625 1.400051 0.000000 4 C 2.278855 2.325503 1.489484 0.000000 5 O 1.410079 2.359358 2.359651 1.409764 0.000000 6 H 2.251645 1.092037 2.233127 3.353578 3.350512 7 H 3.352817 2.232695 1.092233 2.251628 3.349874 8 O 3.406609 3.533431 2.504368 1.220191 2.235059 9 O 1.220203 2.504172 3.533636 3.406374 2.234995 10 C 3.480012 3.195965 2.842159 2.939700 3.336561 11 C 3.772967 2.934580 2.191882 2.836543 3.712545 12 C 4.172208 2.982414 2.630945 3.769054 4.524727 13 C 3.770822 2.634476 2.984032 4.174404 4.526617 14 C 2.842553 2.200000 2.939850 3.778598 3.718169 15 H 4.565940 4.285773 3.897969 3.961596 4.376684 16 H 4.455755 3.670398 2.574414 2.953092 4.101178 17 H 5.067182 3.748190 3.246724 4.469609 5.388440 18 H 4.472352 3.251179 3.750786 5.070165 5.391200 19 H 2.960040 2.582452 3.675577 4.461380 4.107279 20 H 3.318722 3.402814 2.892444 2.406251 2.744538 21 C 2.940975 2.844572 3.196292 3.480852 3.337506 22 H 3.962884 3.901728 4.286689 4.565911 4.376402 23 H 2.404693 2.891357 3.400727 3.317391 2.743382 6 7 8 9 10 6 H 0.000000 7 H 2.709287 0.000000 8 O 4.540698 2.930517 0.000000 9 O 2.930910 4.540043 4.438766 0.000000 10 C 4.041730 3.496599 3.466114 4.331984 0.000000 11 C 3.627275 2.410320 3.373510 4.840965 1.489176 12 C 3.257226 2.610497 4.509532 5.154860 2.492346 13 C 2.610489 3.261641 5.156909 4.510952 2.889768 14 C 2.414024 3.634106 4.846191 3.378233 2.520422 15 H 5.063644 4.419754 4.290191 5.332744 1.126453 16 H 4.405090 2.485707 3.102982 5.595750 2.204142 17 H 3.853867 2.843910 5.095741 6.088465 3.475835 18 H 2.845688 3.858881 6.091141 5.098324 3.986014 19 H 2.490528 4.411245 5.601049 3.109366 3.506443 20 H 4.411249 3.641419 2.683475 4.167878 1.123941 21 C 3.495905 4.044457 4.333038 3.466709 1.521739 22 H 4.421103 5.067680 5.332344 4.290738 2.169542 23 H 3.638011 4.410833 4.167498 2.681538 2.179767 11 12 13 14 15 11 C 0.000000 12 C 1.385079 0.000000 13 C 2.395696 1.405994 0.000000 14 C 2.717821 2.395625 1.384722 0.000000 15 H 2.115387 2.982064 3.473473 3.256475 0.000000 16 H 1.102376 2.166654 3.400964 3.807944 2.591706 17 H 2.167481 1.099587 2.174202 3.390755 3.830567 18 H 3.390795 2.174116 1.099605 2.167147 4.507716 19 H 3.807323 3.400645 2.166426 1.102298 4.213076 20 H 2.155480 3.388775 3.835212 3.298861 1.799541 21 C 2.520639 2.890370 2.492810 1.488921 2.169493 22 H 3.259627 3.477580 2.985484 2.115397 2.259178 23 H 3.296521 3.833821 3.387935 2.155191 2.902464 16 17 18 19 20 16 H 0.000000 17 H 2.515457 0.000000 18 H 4.307764 2.502042 0.000000 19 H 4.887345 4.307452 2.515304 0.000000 20 H 2.485043 4.310216 4.931278 4.169664 0.000000 21 C 3.506552 3.986633 3.476380 2.204153 2.179686 22 H 4.215269 4.512237 3.834249 2.592078 2.899756 23 H 4.167515 4.929753 4.309586 2.484958 2.292030 21 22 23 21 C 0.000000 22 H 1.126485 0.000000 23 H 1.124029 1.799548 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 -1.421651 1.140981 -0.238831 2 6 0 -0.297698 0.699423 -1.109844 3 6 0 -0.298570 -0.700627 -1.108141 4 6 0 -1.424716 -1.137871 -0.236835 5 8 0 -2.072861 0.002687 0.279373 6 1 0 0.090386 1.353264 -1.893698 7 1 0 0.084619 -1.356016 -1.893381 8 8 0 -1.884693 -2.217094 0.098674 9 8 0 -1.878796 2.221667 0.095883 10 6 0 0.961026 -0.761235 1.438938 11 6 0 1.377818 -1.359869 0.140645 12 6 0 2.294901 -0.706270 -0.665710 13 6 0 2.298941 0.699718 -0.664953 14 6 0 1.386819 1.357936 0.142659 15 1 0 1.681817 -1.131205 2.221549 16 1 0 1.209350 -2.444422 0.037704 17 1 0 2.885824 -1.255665 -1.412750 18 1 0 2.892905 1.246367 -1.411621 19 1 0 1.222164 2.442906 0.038784 20 1 0 -0.051861 -1.144721 1.739339 21 6 0 0.963530 0.760502 1.439110 22 1 0 1.682482 1.127971 2.224630 23 1 0 -0.049290 1.147305 1.735792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172317 0.8823725 0.6766256 ********************************************************************** 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 -- -1.55713 -1.45649 -1.44616 -1.37100 -1.23614 Alpha occ. eigenvalues -- -1.18852 -1.18266 -0.97227 -0.89391 -0.86685 Alpha occ. eigenvalues -- -0.83310 -0.81312 -0.68091 -0.66453 -0.65467 Alpha occ. eigenvalues -- -0.64515 -0.63308 -0.59190 -0.58308 -0.57111 Alpha occ. eigenvalues -- -0.55594 -0.55005 -0.54486 -0.53049 -0.52148 Alpha occ. eigenvalues -- -0.47909 -0.46866 -0.45622 -0.45537 -0.44463 Alpha occ. eigenvalues -- -0.43390 -0.42669 -0.36855 -0.34158 Alpha virt. eigenvalues -- -0.04174 -0.01935 0.03509 0.05117 0.06243 Alpha virt. eigenvalues -- 0.06543 0.09071 0.10404 0.11624 0.11942 Alpha virt. eigenvalues -- 0.12436 0.12877 0.13417 0.13838 0.14282 Alpha virt. eigenvalues -- 0.14569 0.14882 0.15357 0.15642 0.15915 Alpha virt. eigenvalues -- 0.15937 0.16515 0.17781 0.18290 0.19239 Alpha virt. eigenvalues -- 0.19403 0.22488 0.22830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.676759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677042 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264132 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826301 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 0.826591 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.260545 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260639 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149990 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093406 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148120 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149129 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.092334 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897090 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861980 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860804 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861939 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893711 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.150090 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896964 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893656 Mulliken atomic charges: 1 1 C 0.323241 2 C -0.200497 3 C -0.197453 4 C 0.322958 5 O -0.264132 6 H 0.173699 7 H 0.173409 8 O -0.260545 9 O -0.260639 10 C -0.149990 11 C -0.093406 12 C -0.148120 13 C -0.149129 14 C -0.092334 15 H 0.102910 16 H 0.138020 17 H 0.139171 18 H 0.139196 19 H 0.138061 20 H 0.106289 21 C -0.150090 22 H 0.103036 23 H 0.106344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323241 2 C -0.026798 3 C -0.024044 4 C 0.322958 5 O -0.264132 8 O -0.260545 9 O -0.260639 10 C 0.059210 11 C 0.044614 12 C -0.008949 13 C -0.009933 14 C 0.045727 21 C 0.059290 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0795 Y= -0.0105 Z= -1.8421 Tot= 5.4032 N-N= 4.706378775933D+02 E-N=-8.433824056940D+02 KE=-4.715645054059D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C10H10O3|LL4010|03-Dec-2012|0||# opt=m odredundant am1 geom=connectivity||Title Card Required||0,1|C,-0.47735 93983,-2.6672619307,1.4588787738|C,0.8981972899,-2.2374660493,1.084676 6726|C,0.9056916374,-0.8374707327,1.0747375667|C,-0.4655347822,-0.3884 829526,1.4444810902|O,-1.2758125623,-1.5222005332,1.6579519964|H,1.753 1064518,-2.8959137705,1.2523731673|H,1.7675247325,-0.1867024823,1.2381 888|O,-1.0033272569,0.695470674,1.6016124932|O,-1.0272785933,-3.743145 5342,1.6290541891|C,-0.3659522559,-0.7857823508,-1.4665451994|C,0.9250 040277,-0.1927039916,-1.0200768825|C,2.1168915548,-0.8559701115,-1.260 7545216|C,2.1093057035,-2.2619310948,-1.2547847103|C,0.9106206158,-2.9 104680027,-1.0098194589|H,-0.5530319244,-0.4217446949,-2.5160089116|H, 0.9127805647,0.8932776149,-0.8310606297|H,3.0728230001,-0.3131221779,- 1.2853083202|H,3.0594331237,-2.8151049185,-1.2744664455|H,0.8869085722 ,-3.993946772,-0.8083917879|H,-1.2138504602,-0.3923154847,-0.842450052 8|C,-0.3747729212,-2.307472851,-1.4582024287|H,-0.5702218028,-2.680819 5907,-2.5028942857|H,-1.2248239266,-2.6842642324,-0.8266310846||Versio n=EM64W-G09RevC.01|State=1-A|HF=-0.0508482|RMSD=6.529e-009|RMSF=2.028e -003|Dipole=1.7833395,-0.0157683,-1.1569094|PG=C01 [X(C10H10O3)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:57:57 2012.