Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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. 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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 ****************************************** ------------------------------------------ # 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 -0.97374 -0.186 0. C -2.39701 0.2793 0.01456 C -2.39406 1.628 0.01428 C -0.96877 2.08704 -0.00057 O -0.13809 0.94871 -0.00889 H -3.22929 -0.42527 0.02328 H -3.22324 2.33621 0.02272 O -0.41963 3.17248 -0.00646 O -0.4293 -1.27391 -0.00542 C -3.56786 0.18898 -2.05302 C -3.56793 1.71063 -2.05265 C -2.23537 2.35856 -2.05295 C -1.08121 1.67377 -2.05291 C -1.08115 0.22605 -2.05274 C -2.23525 -0.45884 -2.05284 H -4.13455 -0.17788 -1.15241 H -4.13479 2.07747 -2.95316 H -2.2483 3.45959 -2.05315 H -0.10538 2.1814 -2.05305 H -0.10528 -0.2815 -2.05258 H -2.24808 -1.55987 -2.05284 H -4.13408 2.07702 -1.1515 H -4.13411 -0.17749 -2.95407 The following ModRedundant input section has been read: B 2 15 F B 3 12 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(2,3) 1.3487 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(2,15) 2.2012 Frozen ! ! R7 R(3,4) 1.4975 estimate D2E/DX2 ! ! R8 R(3,7) 1.0905 estimate D2E/DX2 ! ! R9 R(3,12) 2.1983 Frozen ! ! R10 R(4,5) 1.4092 estimate D2E/DX2 ! ! R11 R(4,8) 1.2165 estimate D2E/DX2 ! ! R12 R(6,16) 1.5043 estimate D2E/DX2 ! ! R13 R(7,22) 1.5085 estimate D2E/DX2 ! ! R14 R(10,11) 1.5216 estimate D2E/DX2 ! ! R15 R(10,15) 1.4817 estimate D2E/DX2 ! ! R16 R(10,16) 1.1255 estimate D2E/DX2 ! ! R17 R(10,23) 1.1255 estimate D2E/DX2 ! ! R18 R(11,12) 1.4817 estimate D2E/DX2 ! ! R19 R(11,17) 1.1255 estimate D2E/DX2 ! ! R20 R(11,22) 1.1255 estimate D2E/DX2 ! ! R21 R(12,13) 1.342 estimate D2E/DX2 ! ! R22 R(12,18) 1.1011 estimate D2E/DX2 ! ! R23 R(13,14) 1.4477 estimate D2E/DX2 ! ! R24 R(13,19) 1.1 estimate D2E/DX2 ! ! R25 R(14,15) 1.342 estimate D2E/DX2 ! ! R26 R(14,20) 1.1 estimate D2E/DX2 ! ! R27 R(15,21) 1.1011 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(5,1,9) 117.0424 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9775 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6488 estimate D2E/DX2 ! ! A6 A(3,2,6) 130.3737 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9768 estimate D2E/DX2 ! ! A8 A(2,3,7) 130.3743 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.6489 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.2695 estimate D2E/DX2 ! ! A11 A(3,4,8) 134.6883 estimate D2E/DX2 ! ! A12 A(5,4,8) 117.0422 estimate D2E/DX2 ! ! A13 A(1,5,4) 107.5079 estimate D2E/DX2 ! ! A14 A(2,6,16) 110.2904 estimate D2E/DX2 ! ! A15 A(3,7,22) 109.9684 estimate D2E/DX2 ! ! A16 A(11,10,15) 115.9282 estimate D2E/DX2 ! ! A17 A(11,10,16) 109.0094 estimate D2E/DX2 ! ! A18 A(11,10,23) 109.0123 estimate D2E/DX2 ! ! A19 A(15,10,16) 108.0719 estimate D2E/DX2 ! ! A20 A(15,10,23) 108.072 estimate D2E/DX2 ! ! A21 A(16,10,23) 106.3287 estimate D2E/DX2 ! ! A22 A(10,11,12) 115.9281 estimate D2E/DX2 ! ! A23 A(10,11,17) 109.0112 estimate D2E/DX2 ! ! A24 A(10,11,22) 109.0105 estimate D2E/DX2 ! ! A25 A(12,11,17) 108.0742 estimate D2E/DX2 ! ! A26 A(12,11,22) 108.07 estimate D2E/DX2 ! ! A27 A(17,11,22) 106.3285 estimate D2E/DX2 ! ! A28 A(11,12,13) 123.3876 estimate D2E/DX2 ! ! A29 A(11,12,18) 115.2582 estimate D2E/DX2 ! ! A30 A(13,12,18) 121.3541 estimate D2E/DX2 ! ! A31 A(12,13,14) 120.6842 estimate D2E/DX2 ! ! A32 A(12,13,19) 121.8347 estimate D2E/DX2 ! ! A33 A(14,13,19) 117.4812 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.6842 estimate D2E/DX2 ! ! A35 A(13,14,20) 117.4812 estimate D2E/DX2 ! ! A36 A(15,14,20) 121.8346 estimate D2E/DX2 ! ! A37 A(10,15,14) 123.3877 estimate D2E/DX2 ! ! A38 A(10,15,21) 115.2583 estimate D2E/DX2 ! ! A39 A(14,15,21) 121.354 estimate D2E/DX2 ! ! A40 A(6,16,10) 112.0851 estimate D2E/DX2 ! ! A41 A(7,22,11) 112.0511 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(2,1,5,4) 0.0013 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 179.9976 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0047 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9978 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.9979 estimate D2E/DX2 ! ! D10 D(6,2,3,7) -0.0004 estimate D2E/DX2 ! ! D11 D(1,2,6,16) -122.8834 estimate D2E/DX2 ! ! D12 D(3,2,6,16) 57.1195 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.004 estimate D2E/DX2 ! ! D14 D(2,3,4,8) -179.9999 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.9982 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0023 estimate D2E/DX2 ! ! D17 D(2,3,7,22) -56.5957 estimate D2E/DX2 ! ! D18 D(4,3,7,22) 123.4015 estimate D2E/DX2 ! ! D19 D(3,4,5,1) 0.0015 estimate D2E/DX2 ! ! D20 D(8,4,5,1) 179.9982 estimate D2E/DX2 ! ! D21 D(2,6,16,10) 32.6682 estimate D2E/DX2 ! ! D22 D(3,7,22,11) -33.2778 estimate D2E/DX2 ! ! D23 D(15,10,11,12) 0.0345 estimate D2E/DX2 ! ! D24 D(15,10,11,17) 122.2012 estimate D2E/DX2 ! ! D25 D(15,10,11,22) -122.1263 estimate D2E/DX2 ! ! D26 D(16,10,11,12) 122.1969 estimate D2E/DX2 ! ! D27 D(16,10,11,17) -115.6363 estimate D2E/DX2 ! ! D28 D(16,10,11,22) 0.0362 estimate D2E/DX2 ! ! D29 D(23,10,11,12) -122.1304 estimate D2E/DX2 ! ! D30 D(23,10,11,17) 0.0364 estimate D2E/DX2 ! ! D31 D(23,10,11,22) 115.7089 estimate D2E/DX2 ! ! D32 D(11,10,15,14) -0.0188 estimate D2E/DX2 ! ! D33 D(11,10,15,21) 179.984 estimate D2E/DX2 ! ! D34 D(16,10,15,14) -122.6765 estimate D2E/DX2 ! ! D35 D(16,10,15,21) 57.3262 estimate D2E/DX2 ! ! D36 D(23,10,15,14) 122.6428 estimate D2E/DX2 ! ! D37 D(23,10,15,21) -57.3545 estimate D2E/DX2 ! ! D38 D(11,10,16,6) -92.7361 estimate D2E/DX2 ! ! D39 D(15,10,16,6) 34.0537 estimate D2E/DX2 ! ! D40 D(23,10,16,6) 149.8786 estimate D2E/DX2 ! ! D41 D(10,11,12,13) -0.0309 estimate D2E/DX2 ! ! D42 D(10,11,12,18) 179.9722 estimate D2E/DX2 ! ! D43 D(17,11,12,13) -122.6927 estimate D2E/DX2 ! ! D44 D(17,11,12,18) 57.3105 estimate D2E/DX2 ! ! D45 D(22,11,12,13) 122.6267 estimate D2E/DX2 ! ! D46 D(22,11,12,18) -57.3702 estimate D2E/DX2 ! ! D47 D(10,11,22,7) 93.251 estimate D2E/DX2 ! ! D48 D(12,11,22,7) -33.538 estimate D2E/DX2 ! ! D49 D(17,11,22,7) -149.3644 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 0.0083 estimate D2E/DX2 ! ! D51 D(11,12,13,19) -179.9949 estimate D2E/DX2 ! ! D52 D(18,12,13,14) -179.9951 estimate D2E/DX2 ! ! D53 D(18,12,13,19) 0.0018 estimate D2E/DX2 ! ! D54 D(12,13,14,15) 0.0107 estimate D2E/DX2 ! ! D55 D(12,13,14,20) -179.9919 estimate D2E/DX2 ! ! D56 D(19,13,14,15) -179.9863 estimate D2E/DX2 ! ! D57 D(19,13,14,20) 0.0111 estimate D2E/DX2 ! ! D58 D(13,14,15,10) -0.0044 estimate D2E/DX2 ! ! D59 D(13,14,15,21) 179.9927 estimate D2E/DX2 ! ! D60 D(20,14,15,10) 179.9984 estimate D2E/DX2 ! ! D61 D(20,14,15,21) -0.0045 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 -0.973742 -0.185996 0.000000 2 6 0 -2.397010 0.279302 0.014556 3 6 0 -2.394062 1.627998 0.014285 4 6 0 -0.968772 2.087045 -0.000574 5 8 0 -0.138091 0.948713 -0.008889 6 1 0 -3.229288 -0.425270 0.023281 7 1 0 -3.223243 2.336214 0.022719 8 8 0 -0.419631 3.172483 -0.006460 9 8 0 -0.429303 -1.273910 -0.005417 10 6 0 -3.567861 0.188978 -2.053024 11 6 0 -3.567928 1.710627 -2.052649 12 6 0 -2.235374 2.358560 -2.052948 13 6 0 -1.081213 1.673766 -2.052909 14 6 0 -1.081152 0.226046 -2.052743 15 6 0 -2.235251 -0.458842 -2.052841 16 1 0 -4.134551 -0.177883 -1.152406 17 1 0 -4.134787 2.077470 -2.953161 18 1 0 -2.248295 3.459587 -2.053155 19 1 0 -0.105384 2.181395 -2.053052 20 1 0 -0.105281 -0.281502 -2.052581 21 1 0 -2.248077 -1.559869 -2.052837 22 1 0 -4.134079 2.077016 -1.151496 23 1 0 -4.134114 -0.177492 -2.954073 --------------------------------------------------------------------- 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 1.090498 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 3.329410 2.377801 2.778911 3.817129 4.064358 11 C 3.813181 2.773640 2.378446 3.332914 4.064634 12 C 3.504437 2.936667 2.198261 2.426982 3.250299 13 C 2.772129 2.819621 2.449276 2.096549 2.364994 14 C 2.096442 2.451131 2.821666 2.772605 2.364096 15 C 2.424872 2.201170 2.941620 3.506751 3.249158 16 H 3.364346 2.142398 2.766166 4.059405 4.306802 17 H 4.882279 3.880802 3.469565 4.329147 5.090816 18 H 4.373809 3.796282 2.765913 2.781032 3.864774 19 H 3.251708 3.625536 3.133396 2.228677 2.387295 20 H 2.230792 3.136810 3.627208 3.250593 2.385619 21 H 2.779496 2.771073 3.802209 4.375886 3.862997 22 H 4.053998 2.758417 2.142037 3.368070 4.306570 23 H 4.326034 3.469719 3.885707 4.885762 5.090250 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 2.191569 3.006342 4.795944 4.022845 0.000000 11 C 2.997702 2.194839 4.029353 4.790573 1.521649 12 C 3.612243 2.298864 2.854384 4.544130 2.546097 13 C 3.651129 3.055382 2.621411 3.647740 2.896207 14 C 3.057544 3.653615 3.647790 2.620366 2.486985 15 C 2.302068 3.618897 4.546501 2.849163 1.481729 16 H 1.504308 2.920973 5.132132 4.030599 1.125539 17 H 3.992849 3.123095 4.866671 5.800996 2.167499 18 H 4.512876 2.553770 2.759602 5.468817 3.526774 19 H 4.567782 3.748845 2.295548 4.029500 3.994806 20 H 3.753570 4.569572 4.026839 2.297987 3.494397 21 H 2.561318 4.520878 5.470469 2.753478 2.190958 22 H 2.908640 1.508505 4.038352 5.125190 2.167497 23 H 3.121656 4.001211 5.805871 4.860281 1.125536 11 12 13 14 15 11 C 0.000000 12 C 1.481728 0.000000 13 C 2.486988 1.342025 0.000000 14 C 2.896211 2.424839 1.447720 0.000000 15 C 2.546100 2.817402 2.424834 1.342019 0.000000 16 H 2.167480 3.294145 3.682714 3.208896 2.120628 17 H 1.125533 2.120652 3.209010 3.682826 3.294191 18 H 2.190957 1.101103 2.133363 3.437733 3.918451 19 H 3.494400 2.137345 1.099968 2.185295 3.392224 20 H 3.994809 3.392230 2.185295 1.099968 2.137340 21 H 3.526776 3.918450 3.437727 2.133356 1.101102 22 H 1.125542 2.120604 3.208605 3.682214 3.293713 23 H 2.167516 3.293752 3.682317 3.208709 2.120627 16 17 18 19 20 16 H 0.000000 17 H 2.886059 0.000000 18 H 4.195295 2.505815 0.000000 19 H 4.755160 4.130022 2.495164 0.000000 20 H 4.129899 4.755283 4.311410 2.462897 0.000000 21 H 2.505882 4.195294 5.019456 4.311402 2.495155 22 H 2.254899 1.801665 2.506127 4.129659 4.754553 23 H 1.801667 2.254962 4.194796 4.754666 4.129770 21 22 23 21 H 0.000000 22 H 4.194801 0.000000 23 H 2.506058 2.886536 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 1.134476 1.143293 -0.358674 2 6 0 -0.007117 0.671887 -1.205403 3 6 0 0.003040 -0.676774 -1.204427 4 6 0 1.151526 -1.129689 -0.356934 5 8 0 1.812820 0.012194 0.137732 6 1 0 -0.680296 1.372871 -1.700009 7 1 0 -0.659497 -1.388541 -1.698001 8 8 0 1.599265 -2.212749 -0.030933 9 8 0 1.565906 2.233528 -0.034244 10 6 0 -2.168448 0.748795 -0.217138 11 6 0 -2.159338 -0.772826 -0.218578 12 6 0 -1.076321 -1.414968 0.562605 13 6 0 -0.145441 -0.725178 1.239865 14 6 0 -0.153804 0.722517 1.240811 15 6 0 -1.092720 1.402386 0.564622 16 1 0 -2.101521 1.116821 -1.278700 17 1 0 -3.144391 -1.145752 0.178187 18 1 0 -1.080437 -2.516032 0.554401 19 1 0 0.647892 -1.228566 1.811840 20 1 0 0.633774 1.234291 1.813295 21 1 0 -1.109579 2.503338 0.557892 22 1 0 -2.087350 -1.138033 -1.280787 23 1 0 -3.157635 1.109170 0.180947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667371 1.1546897 0.7941287 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 490.7598571194 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) = 0.792866220614E-01 A.U. after 16 cycles Convg = 0.4429D-08 -V/T = 1.0017 ********************************************************************** 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 -- -1.63318 -1.45476 -1.44638 -1.36955 -1.24116 Alpha occ. eigenvalues -- -1.22464 -1.19481 -0.96153 -0.92794 -0.86887 Alpha occ. eigenvalues -- -0.82646 -0.82347 -0.70945 -0.66474 -0.65495 Alpha occ. eigenvalues -- -0.64668 -0.63029 -0.60094 -0.59373 -0.58677 Alpha occ. eigenvalues -- -0.56429 -0.55194 -0.53452 -0.53194 -0.51662 Alpha occ. eigenvalues -- -0.46999 -0.45952 -0.45921 -0.44709 -0.44563 Alpha occ. eigenvalues -- -0.42548 -0.42005 -0.38227 -0.35096 Alpha virt. eigenvalues -- -0.02377 -0.02268 0.01777 0.05533 0.06810 Alpha virt. eigenvalues -- 0.07055 0.08596 0.09833 0.10895 0.10935 Alpha virt. eigenvalues -- 0.11331 0.12563 0.12810 0.13635 0.13809 Alpha virt. eigenvalues -- 0.13945 0.14347 0.14505 0.15067 0.15509 Alpha virt. eigenvalues -- 0.15984 0.16268 0.17827 0.17941 0.18914 Alpha virt. eigenvalues -- 0.19574 0.22986 0.23190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.656106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205095 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.656243 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.262801 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809361 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 C 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 H 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 0.809455 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.292422 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.292686 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.146915 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.146962 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105830 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 C 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 H 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 4.173963 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.173814 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.105781 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.906330 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901582 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849450 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 H 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 C 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 0.821855 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.821879 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849302 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906393 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901583 Mulliken atomic charges: 1 1 C 0.343894 2 C -0.205095 3 C -0.204193 4 C 0.343757 5 O -0.262801 6 H 0.190639 7 H 0.190545 8 O -0.292422 9 O -0.292686 10 C -0.146915 11 C -0.146962 12 C -0.105830 13 C -0.173963 14 C -0.173814 15 C -0.105781 16 H 0.093670 17 H 0.098418 18 H 0.150550 19 H 0.178145 20 H 0.178121 21 H 0.150698 22 H 0.093607 23 H 0.098417 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343894 2 C -0.014456 3 C -0.013648 4 C 0.343757 5 O -0.262801 8 O -0.292422 9 O -0.292686 10 C 0.045172 11 C 0.045063 12 C 0.044720 13 C 0.004182 14 C 0.004307 15 C 0.044917 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6065 Y= -0.0431 Z= -1.5401 Tot= 5.8143 N-N= 4.907598571194D+02 E-N=-8.824704254788D+02 KE=-4.765116466130D+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 -0.001044215 -0.002036545 0.056576069 2 6 0.011665518 -0.013119089 0.065089449 3 6 0.011621380 0.013151989 0.065052762 4 6 -0.000985154 0.001926393 0.056593616 5 8 0.018635287 0.000028267 0.037453203 6 1 0.006778799 -0.005951299 0.028314024 7 1 0.006740192 0.006074043 0.028163248 8 8 0.009854415 0.019230046 0.013197793 9 8 0.009752833 -0.019122295 0.013290521 10 6 -0.018509310 0.002452875 -0.035561125 11 6 -0.018579932 -0.002509945 -0.035440842 12 6 -0.020626142 0.017414847 -0.036696428 13 6 0.014295804 -0.017100254 -0.079289206 14 6 0.014250218 0.017057236 -0.079221777 15 6 -0.020687109 -0.017348938 -0.036604437 16 1 -0.019443682 -0.000886455 -0.016106388 17 1 -0.000189619 -0.000284635 -0.001324203 18 1 0.000788420 0.002377060 -0.000258049 19 1 0.007249540 0.001278817 -0.012907619 20 1 0.007237641 -0.001299827 -0.012811359 21 1 0.000783661 -0.002371178 -0.000206030 22 1 -0.019402487 0.000754788 -0.015975175 23 1 -0.000186059 0.000284100 -0.001328046 ------------------------------------------------------------------- Cartesian Forces: Max 0.079289206 RMS 0.024943378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.217312566 RMS 0.041505584 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 --- 0.00468 0.00910 0.00957 0.00982 0.01235 Eigenvalues --- 0.01324 0.01433 0.01534 0.01568 0.01673 Eigenvalues --- 0.01798 0.02121 0.02124 0.02447 0.03310 Eigenvalues --- 0.03846 0.04592 0.05577 0.05903 0.06481 Eigenvalues --- 0.06891 0.07599 0.07748 0.08253 0.09970 Eigenvalues --- 0.15124 0.15493 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17171 0.21180 0.22000 0.22530 Eigenvalues --- 0.24581 0.25000 0.25000 0.27575 0.28288 Eigenvalues --- 0.30214 0.31009 0.31009 0.31091 0.32326 Eigenvalues --- 0.32431 0.33116 0.33284 0.33560 0.33561 Eigenvalues --- 0.33686 0.33686 0.34031 0.37458 0.41364 Eigenvalues --- 0.42991 0.50545 0.53788 0.55642 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13036117D-01 EMin= 4.68238546D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.17606690 RMS(Int)= 0.01205472 Iteration 2 RMS(Cart)= 0.02106068 RMS(Int)= 0.00176279 Iteration 3 RMS(Cart)= 0.00058312 RMS(Int)= 0.00174570 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00174570 Iteration 1 RMS(Cart)= 0.00025242 RMS(Int)= 0.00003032 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00003131 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003149 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82980 0.01405 0.00000 0.01690 0.01730 2.84710 R2 2.66308 0.02842 0.00000 0.02562 0.02456 2.68764 R3 2.29895 0.02141 0.00000 0.01219 0.01219 2.31114 R4 2.54867 0.06668 0.00000 0.06697 0.06981 2.61848 R5 2.06074 0.02761 0.00000 0.03479 0.03545 2.09619 R6 4.15961 0.21673 0.00000 0.00000 0.00000 4.15961 R7 2.82980 0.01411 0.00000 0.01698 0.01738 2.84717 R8 2.06074 0.02764 0.00000 0.03492 0.03561 2.09635 R9 4.15411 0.21731 0.00000 0.00000 0.00000 4.15411 R10 2.66304 0.02836 0.00000 0.02557 0.02451 2.68755 R11 2.29877 0.02154 0.00000 0.01227 0.01227 2.31104 R12 2.84273 0.01741 0.00000 0.00833 0.00741 2.85014 R13 2.85066 0.01711 0.00000 0.00773 0.00685 2.85751 R14 2.87550 -0.01272 0.00000 -0.02466 -0.02609 2.84941 R15 2.80006 -0.02534 0.00000 -0.03135 -0.03144 2.76862 R16 2.12696 -0.04083 0.00000 -0.06615 -0.06736 2.05960 R17 2.12696 0.00106 0.00000 0.00125 0.00125 2.12820 R18 2.80006 -0.02492 0.00000 -0.03084 -0.03091 2.76915 R19 2.12695 0.00106 0.00000 0.00124 0.00124 2.12819 R20 2.12697 -0.04134 0.00000 -0.06685 -0.06802 2.05895 R21 2.53606 0.00608 0.00000 0.00408 0.00402 2.54008 R22 2.08078 0.00237 0.00000 0.00267 0.00267 2.08345 R23 2.73579 -0.04015 0.00000 -0.04434 -0.04444 2.69136 R24 2.07864 0.00702 0.00000 0.00789 0.00789 2.08653 R25 2.53605 0.00606 0.00000 0.00408 0.00404 2.54009 R26 2.07864 0.00702 0.00000 0.00789 0.00789 2.08653 R27 2.08078 0.00236 0.00000 0.00266 0.00266 2.08344 A1 1.88964 -0.00669 0.00000 -0.00708 -0.00636 1.88328 A2 2.35077 0.00339 0.00000 0.00360 0.00224 2.35302 A3 2.04277 0.00330 0.00000 0.00348 0.00194 2.04471 A4 1.88456 -0.00095 0.00000 -0.00154 -0.00235 1.88221 A5 2.12317 0.04401 0.00000 0.05464 0.04772 2.17090 A6 2.27545 -0.04306 0.00000 -0.05310 -0.05556 2.21989 A7 1.88455 -0.00106 0.00000 -0.00174 -0.00255 1.88200 A8 2.27546 -0.04254 0.00000 -0.05219 -0.05469 2.22077 A9 2.12317 0.04361 0.00000 0.05394 0.04702 2.17020 A10 1.88966 -0.00663 0.00000 -0.00698 -0.00626 1.88340 A11 2.35075 0.00330 0.00000 0.00347 0.00211 2.35287 A12 2.04277 0.00332 0.00000 0.00350 0.00195 2.04472 A13 1.87637 0.01533 0.00000 0.01734 0.01751 1.89388 A14 1.92493 0.08656 0.00000 0.13476 0.13689 2.06182 A15 1.91931 0.08657 0.00000 0.13504 0.13712 2.05643 A16 2.02333 -0.01567 0.00000 -0.02144 -0.02263 2.00070 A17 1.90257 0.00642 0.00000 0.02261 0.02330 1.92587 A18 1.90262 0.01813 0.00000 0.02560 0.02578 1.92841 A19 1.88621 0.00021 0.00000 -0.02918 -0.02985 1.85636 A20 1.88621 0.00106 0.00000 0.01367 0.01455 1.90076 A21 1.85579 -0.01025 0.00000 -0.01133 -0.01180 1.84398 A22 2.02333 -0.01548 0.00000 -0.02102 -0.02217 2.00116 A23 1.90260 0.01806 0.00000 0.02552 0.02573 1.92833 A24 1.90259 0.00660 0.00000 0.02282 0.02343 1.92602 A25 1.88625 0.00108 0.00000 0.01365 0.01447 1.90072 A26 1.88618 -0.00004 0.00000 -0.02967 -0.03028 1.85589 A27 1.85578 -0.01035 0.00000 -0.01142 -0.01187 1.84391 A28 2.15352 0.03365 0.00000 0.04828 0.04601 2.19953 A29 2.01164 -0.01597 0.00000 -0.02283 -0.02351 1.98813 A30 2.11803 -0.01767 0.00000 -0.02545 -0.02616 2.09187 A31 2.10634 -0.01821 0.00000 -0.02727 -0.02851 2.07783 A32 2.12642 0.01140 0.00000 0.01718 0.01766 2.14408 A33 2.05043 0.00681 0.00000 0.01009 0.01058 2.06102 A34 2.10634 -0.01811 0.00000 -0.02711 -0.02833 2.07801 A35 2.05043 0.00678 0.00000 0.01005 0.01053 2.06096 A36 2.12641 0.01133 0.00000 0.01706 0.01753 2.14395 A37 2.15352 0.03384 0.00000 0.04858 0.04633 2.19986 A38 2.01164 -0.01607 0.00000 -0.02299 -0.02367 1.98797 A39 2.11803 -0.01776 0.00000 -0.02559 -0.02631 2.09171 A40 1.95625 0.04334 0.00000 -0.01235 -0.01556 1.94069 A41 1.95566 0.04324 0.00000 -0.01313 -0.01633 1.93933 D1 -0.00007 0.00205 0.00000 0.00320 0.00235 0.00228 D2 3.14157 0.05810 0.00000 0.14120 0.14588 -2.99573 D3 -3.14158 -0.03006 0.00000 -0.07163 -0.07354 3.06807 D4 0.00005 0.02598 0.00000 0.06636 0.07000 0.07005 D5 0.00002 -0.00334 0.00000 -0.00528 -0.00396 -0.00393 D6 3.14155 0.02230 0.00000 0.05446 0.05652 -3.08512 D7 0.00008 0.00004 0.00000 0.00012 0.00012 0.00020 D8 -3.14155 0.06283 0.00000 0.15467 0.14924 -2.99231 D9 -3.14156 -0.06259 0.00000 -0.15408 -0.14861 2.99302 D10 -0.00001 0.00020 0.00000 0.00048 0.00051 0.00050 D11 -2.14472 -0.12893 0.00000 -0.26586 -0.26294 -2.40766 D12 0.99692 -0.05896 0.00000 -0.09357 -0.09118 0.90575 D13 -0.00007 -0.00211 0.00000 -0.00340 -0.00255 -0.00262 D14 -3.14159 0.03006 0.00000 0.07160 0.07346 -3.06813 D15 3.14156 -0.05830 0.00000 -0.14171 -0.14629 2.99527 D16 0.00004 -0.02613 0.00000 -0.06671 -0.07027 -0.07023 D17 -0.98778 0.05896 0.00000 0.09394 0.09159 -0.89619 D18 2.15376 0.12912 0.00000 0.26663 0.26373 2.41749 D19 0.00003 0.00336 0.00000 0.00535 0.00403 0.00406 D20 3.14156 -0.02232 0.00000 -0.05452 -0.05656 3.08500 D21 0.57017 -0.00460 0.00000 -0.01595 -0.01294 0.55723 D22 -0.58081 0.00299 0.00000 0.01307 0.01003 -0.57077 D23 0.00060 -0.00010 0.00000 -0.00019 -0.00017 0.00043 D24 2.13281 0.00458 0.00000 0.02304 0.02322 2.15603 D25 -2.13151 0.00577 0.00000 0.03592 0.03711 -2.09440 D26 2.13274 -0.00590 0.00000 -0.03613 -0.03730 2.09543 D27 -2.01823 -0.00122 0.00000 -0.01289 -0.01391 -2.03215 D28 0.00063 -0.00004 0.00000 -0.00001 -0.00002 0.00061 D29 -2.13158 -0.00466 0.00000 -0.02321 -0.02338 -2.15495 D30 0.00063 0.00001 0.00000 0.00002 0.00002 0.00065 D31 2.01950 0.00120 0.00000 0.01290 0.01391 2.03341 D32 -0.00033 -0.04726 0.00000 -0.10504 -0.10507 -0.10539 D33 3.14131 -0.00543 0.00000 -0.01271 -0.01259 3.12872 D34 -2.14111 -0.04491 0.00000 -0.09680 -0.09748 -2.23859 D35 1.00053 -0.00308 0.00000 -0.00447 -0.00501 0.99552 D36 2.14052 -0.03358 0.00000 -0.07566 -0.07581 2.06471 D37 -1.00102 0.00825 0.00000 0.01667 0.01666 -0.98436 D38 -1.61855 0.02149 0.00000 0.02060 0.02088 -1.59767 D39 0.59435 0.00632 0.00000 -0.01082 -0.01212 0.58223 D40 2.61587 0.00248 0.00000 -0.01481 -0.01508 2.60080 D41 -0.00054 0.04739 0.00000 0.10532 0.10532 0.10478 D42 3.14111 0.00542 0.00000 0.01274 0.01262 -3.12946 D43 -2.14139 0.03364 0.00000 0.07576 0.07587 -2.06552 D44 1.00026 -0.00832 0.00000 -0.01683 -0.01683 0.98343 D45 2.14024 0.04520 0.00000 0.09726 0.09788 2.23812 D46 -1.00130 0.00324 0.00000 0.00468 0.00518 -0.99612 D47 1.62754 -0.02141 0.00000 -0.02060 -0.02097 1.60657 D48 -0.58535 -0.00643 0.00000 0.01049 0.01167 -0.57368 D49 -2.60690 -0.00244 0.00000 0.01479 0.01495 -2.59195 D50 0.00014 -0.04951 0.00000 -0.11004 -0.10943 -0.10929 D51 -3.14150 -0.03860 0.00000 -0.08456 -0.08420 3.05748 D52 -3.14151 -0.00506 0.00000 -0.01199 -0.01171 3.12997 D53 0.00003 0.00584 0.00000 0.01349 0.01352 0.01356 D54 0.00019 -0.00001 0.00000 -0.00001 0.00002 0.00021 D55 -3.14145 0.01049 0.00000 0.02449 0.02412 -3.11733 D56 -3.14135 -0.01045 0.00000 -0.02441 -0.02401 3.11782 D57 0.00019 0.00005 0.00000 0.00009 0.00009 0.00029 D58 -0.00008 0.04948 0.00000 0.10995 0.10935 0.10928 D59 3.14146 0.00518 0.00000 0.01217 0.01186 -3.12986 D60 3.14156 0.03851 0.00000 0.08437 0.08404 -3.05758 D61 -0.00008 -0.00579 0.00000 -0.01341 -0.01345 -0.01353 Item Value Threshold Converged? Maximum Force 0.123436 0.000450 NO RMS Force 0.030870 0.000300 NO Maximum Displacement 0.863150 0.001800 NO RMS Displacement 0.190196 0.001200 NO Predicted change in Energy=-2.157850D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860589 -0.204620 0.269472 2 6 0 -2.260949 0.259960 -0.035590 3 6 0 -2.257755 1.645595 -0.036910 4 6 0 -0.855072 2.103997 0.267014 5 8 0 -0.046670 0.947970 0.447870 6 1 0 -3.144280 -0.408564 -0.092576 7 1 0 -3.137498 2.318908 -0.094697 8 8 0 -0.323210 3.190576 0.446094 9 8 0 -0.333834 -1.293381 0.450767 10 6 0 -3.643462 0.195933 -2.101699 11 6 0 -3.643736 1.703778 -2.101192 12 6 0 -2.312410 2.315377 -2.129935 13 6 0 -1.145544 1.662874 -2.269245 14 6 0 -1.145310 0.238670 -2.269294 15 6 0 -2.311878 -0.414442 -2.130283 16 1 0 -4.135921 -0.183372 -1.206442 17 1 0 -4.245178 2.098091 -2.967848 18 1 0 -2.326672 3.417723 -2.117025 19 1 0 -0.175898 2.182889 -2.361474 20 1 0 -0.175442 -0.280967 -2.361283 21 1 0 -2.325403 -1.516792 -2.117388 22 1 0 -4.135600 2.082335 -1.205716 23 1 0 -4.244183 -0.198094 -2.968991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506621 0.000000 3 C 2.338640 1.385639 0.000000 4 C 2.308625 2.338489 1.506659 0.000000 5 O 1.422236 2.368570 2.368668 1.422189 0.000000 6 H 2.321189 1.109255 2.237989 3.418003 3.424538 7 H 3.418351 2.238548 1.109341 2.320881 3.424481 8 O 3.441995 3.546176 2.522444 1.222948 2.259593 9 O 1.223005 2.522536 3.546390 3.442039 2.259674 10 C 3.677944 2.486815 2.878378 4.126334 4.472446 11 C 4.124068 2.874617 2.487085 3.680384 4.473013 12 C 3.770321 2.934905 2.198261 2.813162 3.694383 13 C 3.164461 2.863828 2.494119 2.590670 3.016840 14 C 2.592856 2.496906 2.863653 3.161731 3.015476 15 C 2.812310 2.201171 2.937498 3.769861 3.692453 16 H 3.592571 2.254541 2.870616 4.262288 4.553972 17 H 5.219019 3.989239 3.570015 4.685850 5.533298 18 H 4.578879 3.782613 2.733508 3.094370 4.228094 19 H 3.618132 3.668083 3.166451 2.715962 3.071505 20 H 2.719582 3.170299 3.667476 3.613571 3.068910 21 H 3.092664 2.737679 3.785982 4.577921 4.224716 22 H 4.258173 2.864361 2.254585 3.596007 4.554172 23 H 4.683630 3.570416 3.992767 5.220864 5.532406 6 7 8 9 10 6 H 0.000000 7 H 2.727482 0.000000 8 O 4.604608 2.995409 0.000000 9 O 2.996120 4.605073 4.483973 0.000000 10 C 2.156658 2.964976 5.146184 4.436978 0.000000 11 C 2.957361 2.158862 4.441298 5.143044 1.507845 12 C 3.501813 2.196127 3.370284 4.857770 2.502906 13 C 3.608835 3.021079 3.222293 4.098387 2.901651 14 C 3.025375 3.609027 4.094256 3.225586 2.504132 15 C 2.201177 3.506631 4.856818 3.368533 1.465091 16 H 1.508231 2.914487 5.352679 4.293521 1.089896 17 H 3.970200 3.087186 5.313225 6.203840 2.174967 18 H 4.405378 2.440214 3.261140 5.723588 3.480532 19 H 4.546957 3.732004 2.986566 4.474159 4.004931 20 H 3.738625 4.546486 4.467081 2.992941 3.510268 21 H 2.449203 4.411732 5.721847 3.257557 2.161239 22 H 2.902822 1.512130 4.300116 5.347226 2.145577 23 H 3.086721 3.977640 6.206442 5.308976 1.126196 11 12 13 14 15 11 C 0.000000 12 C 1.465369 0.000000 13 C 2.504172 1.344152 0.000000 14 C 2.901194 2.386264 1.424204 0.000000 15 C 2.502308 2.729819 2.386396 1.344157 0.000000 16 H 2.145730 3.228278 3.671583 3.201800 2.057670 17 H 1.126192 2.117759 3.207053 3.681658 3.279022 18 H 2.161600 1.102514 2.120786 3.394876 3.832216 19 H 3.510440 2.153102 1.104145 2.174453 3.370754 20 H 4.004487 3.370632 2.174416 1.104142 2.153030 21 H 3.479990 3.832212 3.394908 2.120694 1.102509 22 H 1.089548 2.057307 3.201168 3.670440 3.227179 23 H 2.175023 3.279222 3.681631 3.206766 2.117555 16 17 18 19 20 16 H 0.000000 17 H 2.884365 0.000000 18 H 4.131638 2.479112 0.000000 19 H 4.755530 4.115084 2.492068 0.000000 20 H 4.126569 4.752956 4.285763 2.463855 0.000000 21 H 2.426068 4.180455 4.934516 4.285742 2.491803 22 H 2.265708 1.765607 2.426101 4.126152 4.754302 23 H 1.765932 2.296185 4.180530 4.752799 4.114709 21 22 23 21 H 0.000000 22 H 4.130579 0.000000 23 H 2.479095 2.884664 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 1.368365 1.155607 -0.268170 2 6 0 0.145528 0.692341 -1.016474 3 6 0 0.147185 -0.693297 -1.016175 4 6 0 1.371089 -1.153016 -0.267351 5 8 0 2.080127 0.002257 0.163033 6 1 0 -0.532397 1.361913 -1.584398 7 1 0 -0.528447 -1.365566 -1.583813 8 8 0 1.879456 -2.239990 -0.031440 9 8 0 1.874163 2.243979 -0.032896 10 6 0 -2.281614 0.754800 -0.478583 11 6 0 -2.281178 -0.753040 -0.482254 12 6 0 -1.338732 -1.366405 0.457366 13 6 0 -0.591800 -0.715636 1.365847 14 6 0 -0.591933 0.708564 1.368987 15 6 0 -1.339102 1.363407 0.463626 16 1 0 -2.018869 1.136194 -1.465181 17 1 0 -3.314755 -1.147982 -0.272378 18 1 0 -1.339910 -2.468709 0.435902 19 1 0 0.045353 -1.237053 2.101576 20 1 0 0.045351 1.226797 2.106844 21 1 0 -1.340172 2.465794 0.447237 22 1 0 -2.017708 -1.129508 -1.470166 23 1 0 -3.315258 1.148194 -0.266120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626533 0.9384472 0.6861388 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 475.6739688519 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) = -0.165945346231E-02 A.U. after 15 cycles Convg = 0.8012D-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 -0.006886978 0.010650688 0.010936895 2 6 0.015323335 0.013725102 0.044185732 3 6 0.015246654 -0.013692060 0.044369837 4 6 -0.006865955 -0.010673551 0.011059713 5 8 -0.009160068 0.000022703 -0.003571913 6 1 0.019540629 -0.000271673 0.029077453 7 1 0.019465803 0.000255234 0.029058214 8 8 -0.002555173 -0.010636676 -0.003234085 9 8 -0.002565243 0.010770980 -0.003269806 10 6 -0.015020465 0.006043839 -0.040300570 11 6 -0.014900696 -0.005972653 -0.040379209 12 6 0.004105754 0.031911036 -0.024065747 13 6 0.021812357 -0.001716108 -0.021856881 14 6 0.021693957 0.001624038 -0.021684844 15 6 0.004364216 -0.031973601 -0.023739066 16 1 -0.031474058 -0.006459997 0.008320585 17 1 0.000390960 -0.001850065 -0.003221714 18 1 0.001172922 0.003596058 0.000644005 19 1 -0.001855420 0.000983374 0.000749788 20 1 -0.001856534 -0.000979152 0.000755188 21 1 0.001186843 -0.003598439 0.000699481 22 1 -0.031543668 0.006389337 0.008673040 23 1 0.000380828 0.001851585 -0.003206097 ------------------------------------------------------------------- Cartesian Forces: Max 0.044369837 RMS 0.016729946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061817584 RMS 0.011297329 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= -8.09D-02 DEPred=-2.16D-01 R= 3.75D-01 Trust test= 3.75D-01 RLast= 6.76D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00954 0.00993 0.01001 0.01280 Eigenvalues --- 0.01296 0.01503 0.01520 0.01659 0.01700 Eigenvalues --- 0.02120 0.02141 0.02398 0.03332 0.03774 Eigenvalues --- 0.03820 0.04485 0.05462 0.05784 0.06665 Eigenvalues --- 0.06834 0.07644 0.08361 0.09236 0.10081 Eigenvalues --- 0.15580 0.15927 0.15933 0.15992 0.15995 Eigenvalues --- 0.16767 0.18944 0.21909 0.22400 0.23404 Eigenvalues --- 0.24568 0.24928 0.24939 0.28316 0.28684 Eigenvalues --- 0.31006 0.31009 0.31128 0.32153 0.32166 Eigenvalues --- 0.32821 0.33100 0.33276 0.33555 0.33561 Eigenvalues --- 0.33686 0.33702 0.36691 0.40666 0.43041 Eigenvalues --- 0.47269 0.53353 0.53446 0.63998 0.96948 Eigenvalues --- 0.972351000.000001000.000001000.000001000.00000 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=-1.18260149D-01 EMin= 4.45458683D-03 Quartic linear search produced a step of 0.68821. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.12578632 RMS(Int)= 0.00682837 Iteration 2 RMS(Cart)= 0.00982405 RMS(Int)= 0.00249161 Iteration 3 RMS(Cart)= 0.00014792 RMS(Int)= 0.00249078 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00249078 Iteration 1 RMS(Cart)= 0.00010835 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001388 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84710 -0.01419 0.01190 -0.03828 -0.02550 2.82160 R2 2.68764 -0.01410 0.01690 -0.04222 -0.02769 2.65995 R3 2.31114 -0.01118 0.00839 -0.01937 -0.01098 2.30016 R4 2.61848 -0.00430 0.04804 -0.05246 0.00027 2.61875 R5 2.09619 -0.00174 0.02439 -0.02436 0.00094 2.09713 R6 4.15961 0.06159 0.00000 0.00000 0.00000 4.15961 R7 2.84717 -0.01406 0.01196 -0.03804 -0.02521 2.82196 R8 2.09635 -0.00185 0.02451 -0.02468 0.00077 2.09712 R9 4.15411 0.06182 0.00000 0.00000 0.00000 4.15411 R10 2.68755 -0.01412 0.01687 -0.04221 -0.02771 2.65984 R11 2.31104 -0.01104 0.00844 -0.01932 -0.01088 2.30016 R12 2.85014 0.02824 0.00510 0.12304 0.12760 2.97774 R13 2.85751 0.02817 0.00472 0.12297 0.12717 2.98468 R14 2.84941 0.00917 -0.01795 0.03086 0.01106 2.86048 R15 2.76862 0.02758 -0.02164 0.07155 0.04986 2.81848 R16 2.05960 0.03223 -0.04635 0.10081 0.05355 2.11315 R17 2.12820 0.00162 0.00086 0.00253 0.00339 2.13159 R18 2.76915 0.02753 -0.02127 0.07113 0.04980 2.81894 R19 2.12819 0.00162 0.00086 0.00254 0.00340 2.13159 R20 2.05895 0.03260 -0.04681 0.10196 0.05427 2.11322 R21 2.54008 0.02357 0.00277 0.02687 0.02966 2.56974 R22 2.08345 0.00359 0.00183 0.00521 0.00704 2.09049 R23 2.69136 0.00762 -0.03058 0.04318 0.01267 2.70402 R24 2.08653 -0.00123 0.00543 -0.00757 -0.00214 2.08439 R25 2.54009 0.02339 0.00278 0.02660 0.02943 2.56952 R26 2.08653 -0.00123 0.00543 -0.00758 -0.00215 2.08438 R27 2.08344 0.00359 0.00183 0.00522 0.00705 2.09049 A1 1.88328 0.00402 -0.00438 0.01471 0.01222 1.89550 A2 2.35302 0.00056 0.00154 -0.00159 -0.00234 2.35067 A3 2.04471 -0.00452 0.00133 -0.01354 -0.01467 2.03004 A4 1.88221 -0.00261 -0.00162 -0.00450 -0.00790 1.87431 A5 2.17090 0.00128 0.03284 -0.03401 -0.01534 2.15556 A6 2.21989 0.00050 -0.03824 0.02839 -0.01546 2.20443 A7 1.88200 -0.00265 -0.00176 -0.00451 -0.00806 1.87394 A8 2.22077 0.00056 -0.03764 0.02817 -0.01514 2.20563 A9 2.17020 0.00127 0.03236 -0.03379 -0.01557 2.15462 A10 1.88340 0.00399 -0.00431 0.01461 0.01220 1.89559 A11 2.35287 0.00057 0.00146 -0.00150 -0.00234 2.35053 A12 2.04472 -0.00450 0.00134 -0.01352 -0.01463 2.03010 A13 1.89388 -0.00274 0.01205 -0.02023 -0.00849 1.88539 A14 2.06182 0.00409 0.09421 -0.03745 0.06137 2.12319 A15 2.05643 0.00396 0.09437 -0.03780 0.06116 2.11759 A16 2.00070 -0.00154 -0.01557 0.00482 -0.01345 1.98726 A17 1.92587 -0.00458 0.01604 -0.02028 -0.00467 1.92120 A18 1.92841 0.00313 0.01774 0.00305 0.02131 1.94972 A19 1.85636 0.00139 -0.02054 -0.01066 -0.03066 1.82570 A20 1.90076 0.00007 0.01002 0.00705 0.01816 1.91893 A21 1.84398 0.00173 -0.00812 0.01676 0.00830 1.85229 A22 2.00116 -0.00165 -0.01526 0.00431 -0.01362 1.98754 A23 1.92833 0.00315 0.01771 0.00307 0.02131 1.94964 A24 1.92602 -0.00470 0.01612 -0.02063 -0.00498 1.92104 A25 1.90072 0.00006 0.00996 0.00707 0.01808 1.91880 A26 1.85589 0.00160 -0.02084 -0.00982 -0.03009 1.82580 A27 1.84391 0.00174 -0.00817 0.01682 0.00833 1.85224 A28 2.19953 0.00215 0.03166 -0.02081 0.00514 2.20467 A29 1.98813 -0.00015 -0.01618 0.01160 -0.00588 1.98225 A30 2.09187 -0.00254 -0.01801 0.00488 -0.01438 2.07749 A31 2.07783 -0.00142 -0.01962 0.01003 -0.01292 2.06491 A32 2.14408 -0.00114 0.01215 -0.01269 0.00045 2.14453 A33 2.06102 0.00245 0.00728 0.00191 0.01018 2.07120 A34 2.07801 -0.00143 -0.01949 0.00987 -0.01294 2.06507 A35 2.06096 0.00245 0.00725 0.00196 0.01019 2.07116 A36 2.14395 -0.00113 0.01207 -0.01257 0.00047 2.14442 A37 2.19986 0.00213 0.03189 -0.02108 0.00511 2.20497 A38 1.98797 -0.00013 -0.01629 0.01178 -0.00580 1.98216 A39 2.09171 -0.00254 -0.01811 0.00498 -0.01438 2.07734 A40 1.94069 0.00186 -0.01071 -0.02423 -0.03597 1.90473 A41 1.93933 0.00204 -0.01124 -0.02373 -0.03599 1.90333 D1 0.00228 -0.00141 0.00162 -0.00872 -0.00765 -0.00537 D2 -2.99573 0.00438 0.10040 0.05913 0.16182 -2.83391 D3 3.06807 -0.00057 -0.05061 -0.01644 -0.06801 3.00006 D4 0.07005 0.00522 0.04817 0.05142 0.10146 0.17151 D5 -0.00393 0.00234 -0.00272 0.01448 0.01256 0.00862 D6 -3.08512 0.00150 0.03890 0.02030 0.06003 -3.02509 D7 0.00020 -0.00003 0.00008 -0.00021 -0.00012 0.00009 D8 -2.99231 0.00588 0.10271 0.07686 0.17570 -2.81661 D9 2.99302 -0.00596 -0.10227 -0.07727 -0.17564 2.81738 D10 0.00050 -0.00005 0.00035 -0.00021 0.00018 0.00068 D11 -2.40766 -0.00483 -0.18096 -0.05431 -0.23167 -2.63933 D12 0.90575 0.00233 -0.06275 0.03112 -0.03020 0.87554 D13 -0.00262 0.00146 -0.00176 0.00907 0.00784 0.00522 D14 -3.06813 0.00057 0.05056 0.01641 0.06788 -3.00024 D15 2.99527 -0.00430 -0.10068 -0.05874 -0.16159 2.83368 D16 -0.07023 -0.00519 -0.04836 -0.05139 -0.10155 -0.17178 D17 -0.89619 -0.00238 0.06304 -0.03142 0.03023 -0.86596 D18 2.41749 0.00476 0.18150 0.05400 0.23191 2.64941 D19 0.00406 -0.00235 0.00277 -0.01461 -0.01263 -0.00857 D20 3.08500 -0.00147 -0.03892 -0.02013 -0.05985 3.02515 D21 0.55723 0.00289 -0.00891 0.01737 0.01014 0.56737 D22 -0.57077 -0.00259 0.00690 -0.01564 -0.01044 -0.58122 D23 0.00043 0.00006 -0.00012 0.00027 0.00017 0.00059 D24 2.15603 0.00141 0.01598 0.01539 0.03117 2.18721 D25 -2.09440 0.00262 0.02554 0.02541 0.05136 -2.04303 D26 2.09543 -0.00261 -0.02567 -0.02533 -0.05142 2.04402 D27 -2.03215 -0.00125 -0.00957 -0.01022 -0.02041 -2.05255 D28 0.00061 -0.00005 -0.00001 -0.00019 -0.00022 0.00039 D29 -2.15495 -0.00137 -0.01609 -0.01518 -0.03107 -2.18602 D30 0.00065 -0.00001 0.00001 -0.00007 -0.00006 0.00059 D31 2.03341 0.00119 0.00957 0.00996 0.02013 2.05354 D32 -0.10539 -0.01002 -0.07231 -0.07185 -0.14390 -0.24929 D33 3.12872 -0.00301 -0.00866 -0.01773 -0.02604 3.10269 D34 -2.23859 -0.00423 -0.06709 -0.04140 -0.10874 -2.34734 D35 0.99552 0.00278 -0.00345 0.01272 0.00912 1.00464 D36 2.06471 -0.00695 -0.05218 -0.05875 -0.11111 1.95359 D37 -0.98436 0.00005 0.01147 -0.00463 0.00675 -0.97761 D38 -1.59767 0.00439 0.01437 -0.00667 0.00794 -1.58974 D39 0.58223 0.00058 -0.00834 -0.02023 -0.03036 0.55187 D40 2.60080 0.00208 -0.01038 -0.00932 -0.01994 2.58086 D41 0.10478 0.00995 0.07248 0.07157 0.14376 0.24854 D42 -3.12946 0.00296 0.00869 0.01738 0.02571 -3.10375 D43 -2.06552 0.00694 0.05221 0.05879 0.11116 -1.95437 D44 0.98343 -0.00005 -0.01158 0.00460 -0.00690 0.97653 D45 2.23812 0.00409 0.06736 0.04096 0.10850 2.34662 D46 -0.99612 -0.00290 0.00356 -0.01323 -0.00956 -1.00567 D47 1.60657 -0.00441 -0.01443 0.00678 -0.00796 1.59861 D48 -0.57368 -0.00053 0.00803 0.02064 0.03037 -0.54331 D49 -2.59195 -0.00213 0.01029 0.00931 0.01976 -2.57218 D50 -0.10929 -0.01041 -0.07531 -0.07514 -0.14969 -0.25898 D51 3.05748 -0.00540 -0.05795 -0.03956 -0.09702 2.96046 D52 3.12997 -0.00317 -0.00806 -0.01822 -0.02633 3.10364 D53 0.01356 0.00184 0.00931 0.01736 0.02634 0.03990 D54 0.00021 0.00006 0.00001 0.00031 0.00034 0.00055 D55 -3.11733 0.00481 0.01660 0.03408 0.05058 -3.06675 D56 3.11782 -0.00476 -0.01652 -0.03379 -0.05020 3.06763 D57 0.00029 -0.00001 0.00006 -0.00002 0.00004 0.00033 D58 0.10928 0.01035 0.07526 0.07480 0.14930 0.25858 D59 -3.12986 0.00310 0.00816 0.01797 0.02615 -3.10371 D60 -3.05758 0.00541 0.05784 0.03958 0.09695 -2.96063 D61 -0.01353 -0.00183 -0.00925 -0.01726 -0.02620 -0.03973 Item Value Threshold Converged? Maximum Force 0.029360 0.000450 NO RMS Force 0.008081 0.000300 NO Maximum Displacement 0.585100 0.001800 NO RMS Displacement 0.130897 0.001200 NO Predicted change in Energy=-1.719297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818980 -0.188925 0.440873 2 6 0 -2.145106 0.259632 -0.078367 3 6 0 -2.142230 1.645412 -0.079590 4 6 0 -0.813878 2.088901 0.438873 5 8 0 -0.043566 0.948551 0.734424 6 1 0 -3.039749 -0.395611 -0.121059 7 1 0 -3.033380 2.305353 -0.122799 8 8 0 -0.333570 3.161501 0.755716 9 8 0 -0.343428 -1.263056 0.759698 10 6 0 -3.697635 0.193114 -2.148149 11 6 0 -3.697771 1.706812 -2.147293 12 6 0 -2.333911 2.310772 -2.165952 13 6 0 -1.171364 1.665935 -2.452064 14 6 0 -1.171282 0.235027 -2.452086 15 6 0 -2.333708 -0.410091 -2.166680 16 1 0 -4.163205 -0.191324 -1.206928 17 1 0 -4.315021 2.124423 -2.994031 18 1 0 -2.339038 3.416311 -2.126895 19 1 0 -0.217054 2.195191 -2.612729 20 1 0 -0.216844 -0.294072 -2.612458 21 1 0 -2.338405 -1.515637 -2.127801 22 1 0 -4.163080 2.089949 -1.205373 23 1 0 -4.314290 -0.223725 -2.995699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493126 0.000000 3 C 2.320919 1.385784 0.000000 4 C 2.277832 2.320761 1.493319 0.000000 5 O 1.407583 2.356207 2.356401 1.407526 0.000000 6 H 2.300066 1.109752 2.230030 3.382428 3.393484 7 H 3.382708 2.230690 1.109746 2.299677 3.393336 8 O 3.400015 3.521108 2.503500 1.217192 2.231973 9 O 1.217192 2.503393 3.521262 3.399980 2.231986 10 C 3.890456 2.588198 2.967725 4.313089 4.715096 11 C 4.310436 2.964043 2.588218 3.892439 4.715131 12 C 3.916509 2.932718 2.198261 3.024044 3.938719 13 C 3.454528 2.925799 2.563519 2.943503 3.455470 14 C 2.945007 2.565830 2.925860 3.452858 3.454664 15 C 3.023682 2.201171 2.935593 3.917110 3.937901 16 H 3.728150 2.355788 2.954460 4.373337 4.694634 17 H 5.419635 4.084981 3.666665 4.903477 5.790455 18 H 4.679929 3.768116 2.714087 3.266694 4.421105 19 H 3.920563 3.726495 3.228831 3.111233 3.575981 20 H 3.113914 3.232090 3.726141 3.917350 3.574319 21 H 3.266023 2.718294 3.771722 4.680244 4.419371 22 H 4.368799 2.948291 2.355597 3.731046 4.694252 23 H 4.901881 3.667400 4.088424 5.421937 5.790262 6 7 8 9 10 6 H 0.000000 7 H 2.700972 0.000000 8 O 4.554688 2.965426 0.000000 9 O 2.966200 4.555018 4.424570 0.000000 10 C 2.210996 3.000805 5.344220 4.671906 0.000000 11 C 2.993125 2.213197 4.675621 5.340630 1.513698 12 C 3.464723 2.159574 3.641600 5.029284 2.518836 13 C 3.629658 3.049825 3.637096 4.424916 2.940002 14 C 3.053287 3.630321 4.422217 3.639389 2.544915 15 C 2.164087 3.469961 5.029634 3.640392 1.491475 16 H 1.575754 2.947073 5.455228 4.427971 1.118233 17 H 4.028754 3.149494 5.566694 6.429544 2.196960 18 H 4.364071 2.394313 3.520834 5.849047 3.497890 19 H 4.570370 3.760795 3.506245 4.832050 4.042102 20 H 3.766454 4.570371 4.826925 3.510896 3.545256 21 H 2.402781 4.370696 5.848902 3.518718 2.183518 22 H 2.935237 1.579427 4.433875 5.449210 2.168743 23 H 3.149216 4.036152 6.432651 5.563359 1.127989 11 12 13 14 15 11 C 0.000000 12 C 1.491721 0.000000 13 C 2.545052 1.359850 0.000000 14 C 2.939761 2.396309 1.430907 0.000000 15 C 2.518397 2.720864 2.396325 1.359731 0.000000 16 H 2.168833 3.244462 3.735089 3.268608 2.077509 17 H 1.127990 2.155281 3.222812 3.707642 3.321727 18 H 2.183794 1.106240 2.129087 3.404404 3.826613 19 H 3.545495 2.166576 1.103011 2.186001 3.386249 20 H 4.041877 3.386230 2.185969 1.103004 2.166401 21 H 3.497490 3.826602 3.404340 2.128888 1.106239 22 H 1.118266 2.077820 3.268699 3.734419 3.243596 23 H 2.197012 3.321755 3.707335 3.222494 2.155159 16 17 18 19 20 16 H 0.000000 17 H 2.929073 0.000000 18 H 4.145957 2.515036 0.000000 19 H 4.821187 4.116276 2.495993 0.000000 20 H 4.190447 4.773863 4.301909 2.489263 0.000000 21 H 2.435510 4.231713 4.931948 4.301805 2.495624 22 H 2.281273 1.795430 2.436302 4.190805 4.820397 23 H 1.795433 2.348148 4.231584 4.773380 4.115931 21 22 23 21 H 0.000000 22 H 4.144944 0.000000 23 H 2.515235 2.929372 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 1.499740 1.140031 -0.200923 2 6 0 0.233654 0.692408 -0.853674 3 6 0 0.235030 -0.693375 -0.853454 4 6 0 1.502257 -1.137800 -0.200288 5 8 0 2.232895 0.001996 0.184629 6 1 0 -0.389939 1.348747 -1.495470 7 1 0 -0.386269 -1.352222 -1.494893 8 8 0 2.057803 -2.210540 -0.051442 9 8 0 2.053020 2.214027 -0.052701 10 6 0 -2.345717 0.757792 -0.650360 11 6 0 -2.344736 -0.755901 -0.654028 12 6 0 -1.457033 -1.361662 0.380509 13 6 0 -0.903445 -0.718772 1.443253 14 6 0 -0.903813 0.712132 1.446165 15 6 0 -1.458217 1.359195 0.386536 16 1 0 -1.947310 1.144268 -1.621109 17 1 0 -3.387998 -1.173998 -0.558317 18 1 0 -1.430801 -2.467132 0.348654 19 1 0 -0.393040 -1.249513 2.264492 20 1 0 -0.393403 1.239745 2.269406 21 1 0 -1.432461 2.464804 0.359503 22 1 0 -1.945414 -1.136998 -1.626565 23 1 0 -3.389432 1.174141 -0.552011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701513 0.8270045 0.6305734 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 467.7270649112 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) = -0.220565697057E-01 A.U. after 15 cycles Convg = 0.3950D-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 -0.009069445 0.003312690 0.004700409 2 6 -0.000410987 0.006655881 0.030838582 3 6 -0.000258165 -0.006589145 0.031046384 4 6 -0.009041880 -0.003266087 0.004693227 5 8 0.003989194 0.000007284 -0.002640888 6 1 0.018222547 0.000226337 0.022309897 7 1 0.018080194 -0.000258626 0.022312501 8 8 0.003566110 0.005160787 -0.002765445 9 8 0.003551892 -0.005178718 -0.002759280 10 6 0.001412420 -0.000883649 -0.014656718 11 6 0.001423915 0.000975813 -0.014571432 12 6 0.000378948 0.017610995 -0.027870636 13 6 0.002348299 -0.009170581 -0.010464665 14 6 0.002358702 0.009182919 -0.010427315 15 6 0.000469794 -0.017709637 -0.027587402 16 1 -0.020296599 0.000620341 -0.004282669 17 1 0.004085965 -0.003597022 -0.000008689 18 1 0.000441162 -0.000052682 0.001978954 19 1 -0.002791436 0.000348899 0.001156708 20 1 -0.002777584 -0.000346275 0.001155363 21 1 0.000441806 0.000057100 0.002044424 22 1 -0.020202697 -0.000705924 -0.004195148 23 1 0.004077846 0.003599300 -0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.031046384 RMS 0.010727107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038636809 RMS 0.006344408 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 DE= -2.04D-02 DEPred=-1.72D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 7.07D-01 DXNew= 5.0454D-01 2.1210D+00 Trust test= 1.19D+00 RLast= 7.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00929 0.00987 0.01017 0.01301 Eigenvalues --- 0.01390 0.01521 0.01544 0.01681 0.01785 Eigenvalues --- 0.02128 0.02166 0.02427 0.03247 0.03355 Eigenvalues --- 0.03795 0.04614 0.05478 0.05736 0.06283 Eigenvalues --- 0.06723 0.07655 0.07836 0.08680 0.09933 Eigenvalues --- 0.10969 0.14680 0.15528 0.15693 0.15947 Eigenvalues --- 0.15988 0.16387 0.19928 0.21483 0.21985 Eigenvalues --- 0.24543 0.24779 0.24837 0.27898 0.28555 Eigenvalues --- 0.30706 0.31009 0.31079 0.31140 0.31899 Eigenvalues --- 0.32489 0.32701 0.33259 0.33558 0.33561 Eigenvalues --- 0.33686 0.33694 0.36126 0.39058 0.43009 Eigenvalues --- 0.45260 0.48099 0.53000 0.63469 0.96949 Eigenvalues --- 0.994911000.000001000.000001000.000001000.00000 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=-2.04488599D-02 EMin= 4.46503445D-03 Quartic linear search produced a step of 0.36983. Iteration 1 RMS(Cart)= 0.05722612 RMS(Int)= 0.00489985 Iteration 2 RMS(Cart)= 0.00500555 RMS(Int)= 0.00146966 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00146960 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146960 Iteration 1 RMS(Cart)= 0.00010175 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82160 -0.00285 -0.00943 0.00535 -0.00382 2.81778 R2 2.65995 0.00219 -0.01024 0.01862 0.00767 2.66761 R3 2.30016 0.00524 -0.00406 0.01115 0.00709 2.30725 R4 2.61875 0.00287 0.00010 0.00328 0.00472 2.62347 R5 2.09713 -0.00738 0.00035 -0.02814 -0.02742 2.06971 R6 4.15961 0.03845 0.00000 0.00000 0.00000 4.15961 R7 2.82196 -0.00283 -0.00932 0.00519 -0.00387 2.81809 R8 2.09712 -0.00738 0.00028 -0.02825 -0.02761 2.06950 R9 4.15411 0.03864 0.00000 0.00000 0.00000 4.15411 R10 2.65984 0.00217 -0.01025 0.01855 0.00759 2.66742 R11 2.30016 0.00524 -0.00402 0.01107 0.00705 2.30721 R12 2.97774 0.02005 0.04719 0.18708 0.23451 3.21226 R13 2.98468 0.01999 0.04703 0.18639 0.23361 3.21830 R14 2.86048 0.00096 0.00409 -0.00507 -0.00180 2.85868 R15 2.81848 0.00431 0.01844 -0.01427 0.00403 2.82251 R16 2.11315 0.01532 0.01980 0.02035 0.04030 2.15345 R17 2.13159 -0.00355 0.00125 -0.01608 -0.01483 2.11676 R18 2.81894 0.00426 0.01842 -0.01442 0.00387 2.82282 R19 2.13159 -0.00356 0.00126 -0.01611 -0.01486 2.11673 R20 2.11322 0.01540 0.02007 0.02017 0.04034 2.15356 R21 2.56974 0.00337 0.01097 -0.01113 0.00001 2.56976 R22 2.09049 0.00002 0.00260 -0.00447 -0.00186 2.08863 R23 2.70402 -0.00505 0.00469 -0.02200 -0.01696 2.68707 R24 2.08439 -0.00242 -0.00079 -0.00784 -0.00863 2.07576 R25 2.56952 0.00339 0.01088 -0.01099 0.00006 2.56958 R26 2.08438 -0.00241 -0.00080 -0.00779 -0.00859 2.07579 R27 2.09049 0.00001 0.00261 -0.00448 -0.00187 2.08861 A1 1.89550 -0.00003 0.00452 -0.00407 -0.00031 1.89519 A2 2.35067 0.00023 -0.00087 0.00489 0.00173 2.35240 A3 2.03004 0.00024 -0.00543 0.01307 0.00536 2.03540 A4 1.87431 0.00028 -0.00292 0.00407 0.00069 1.87500 A5 2.15556 -0.00205 -0.00567 -0.01439 -0.02412 2.13144 A6 2.20443 0.00171 -0.00572 0.00684 -0.00261 2.20182 A7 1.87394 0.00029 -0.00298 0.00429 0.00087 1.87480 A8 2.20563 0.00168 -0.00560 0.00633 -0.00302 2.20261 A9 2.15462 -0.00202 -0.00576 -0.01412 -0.02396 2.13067 A10 1.89559 -0.00003 0.00451 -0.00412 -0.00036 1.89523 A11 2.35053 0.00023 -0.00087 0.00486 0.00171 2.35224 A12 2.03010 0.00026 -0.00541 0.01310 0.00542 2.03552 A13 1.88539 -0.00053 -0.00314 -0.00073 -0.00365 1.88174 A14 2.12319 -0.00518 0.02270 -0.08531 -0.06242 2.06077 A15 2.11759 -0.00521 0.02262 -0.08512 -0.06235 2.05524 A16 1.98726 0.00087 -0.00497 0.00478 -0.00381 1.98345 A17 1.92120 -0.00445 -0.00173 -0.02716 -0.02870 1.89250 A18 1.94972 0.00038 0.00788 -0.01098 -0.00192 1.94779 A19 1.82570 0.00446 -0.01134 0.04181 0.03221 1.85792 A20 1.91893 -0.00213 0.00672 -0.01727 -0.00994 1.90898 A21 1.85229 0.00107 0.00307 0.01245 0.01506 1.86735 A22 1.98754 0.00083 -0.00504 0.00452 -0.00412 1.98342 A23 1.94964 0.00039 0.00788 -0.01109 -0.00203 1.94761 A24 1.92104 -0.00453 -0.00184 -0.02730 -0.02897 1.89208 A25 1.91880 -0.00215 0.00669 -0.01739 -0.01010 1.90870 A26 1.82580 0.00458 -0.01113 0.04283 0.03345 1.85926 A27 1.85224 0.00110 0.00308 0.01211 0.01472 1.86696 A28 2.20467 -0.00413 0.00190 -0.03508 -0.03948 2.16520 A29 1.98225 0.00208 -0.00218 0.01077 0.00761 1.98986 A30 2.07749 0.00152 -0.00532 0.01182 0.00573 2.08322 A31 2.06491 0.00236 -0.00478 0.00883 -0.00044 2.06447 A32 2.14453 -0.00299 0.00017 -0.01498 -0.01400 2.13052 A33 2.07120 0.00048 0.00377 0.00239 0.00686 2.07805 A34 2.06507 0.00236 -0.00479 0.00875 -0.00052 2.06455 A35 2.07116 0.00047 0.00377 0.00236 0.00685 2.07800 A36 2.14442 -0.00298 0.00017 -0.01487 -0.01388 2.13054 A37 2.20497 -0.00418 0.00189 -0.03529 -0.03968 2.16529 A38 1.98216 0.00211 -0.00215 0.01090 0.00781 1.98998 A39 2.07734 0.00154 -0.00532 0.01207 0.00601 2.08335 A40 1.90473 0.00339 -0.01330 -0.01497 -0.02756 1.87716 A41 1.90333 0.00349 -0.01331 -0.01360 -0.02622 1.87711 D1 -0.00537 -0.00126 -0.00283 -0.03467 -0.03751 -0.04288 D2 -2.83391 -0.00147 0.05985 -0.02577 0.03325 -2.80067 D3 3.00006 0.00315 -0.02515 0.10115 0.07621 3.07627 D4 0.17151 0.00294 0.03752 0.11005 0.14697 0.31848 D5 0.00862 0.00205 0.00464 0.05614 0.06065 0.06927 D6 -3.02509 -0.00145 0.02220 -0.05105 -0.02941 -3.05450 D7 0.00009 -0.00001 -0.00004 0.00015 0.00012 0.00021 D8 -2.81661 0.00061 0.06498 0.01425 0.07953 -2.73708 D9 2.81738 -0.00067 -0.06496 -0.01398 -0.07922 2.73816 D10 0.00068 -0.00005 0.00007 0.00012 0.00019 0.00087 D11 -2.63933 0.00473 -0.08568 0.08941 0.00427 -2.63506 D12 0.87554 0.00494 -0.01117 0.10164 0.08934 0.96488 D13 0.00522 0.00127 0.00290 0.03442 0.03732 0.04254 D14 -3.00024 -0.00315 0.02511 -0.10102 -0.07611 -3.07635 D15 2.83368 0.00151 -0.05976 0.02540 -0.03356 2.80012 D16 -0.17178 -0.00292 -0.03756 -0.11004 -0.14699 -0.31877 D17 -0.86596 -0.00504 0.01118 -0.10489 -0.09251 -0.95847 D18 2.64941 -0.00488 0.08577 -0.09266 -0.00737 2.64204 D19 -0.00857 -0.00206 -0.00467 -0.05604 -0.06058 -0.06915 D20 3.02515 0.00145 -0.02214 0.05084 0.02927 3.05442 D21 0.56737 0.00264 0.00375 -0.03236 -0.02861 0.53876 D22 -0.58122 -0.00241 -0.00386 0.03805 0.03423 -0.54699 D23 0.00059 0.00004 0.00006 0.00018 0.00023 0.00082 D24 2.18721 -0.00188 0.01153 -0.02891 -0.01827 2.16893 D25 -2.04303 -0.00318 0.01900 -0.03823 -0.01961 -2.06264 D26 2.04402 0.00320 -0.01902 0.03755 0.01889 2.06291 D27 -2.05255 0.00128 -0.00755 0.00846 0.00038 -2.05217 D28 0.00039 -0.00002 -0.00008 -0.00086 -0.00095 -0.00056 D29 -2.18602 0.00192 -0.01149 0.02880 0.01819 -2.16783 D30 0.00059 -0.00001 -0.00002 -0.00029 -0.00031 0.00028 D31 2.05354 -0.00130 0.00745 -0.00960 -0.00164 2.05190 D32 -0.24929 -0.00407 -0.05322 -0.10045 -0.15295 -0.40224 D33 3.10269 -0.00140 -0.00963 -0.03425 -0.04362 3.05906 D34 -2.34734 -0.00205 -0.04022 -0.09751 -0.13682 -2.48415 D35 1.00464 0.00062 0.00337 -0.03131 -0.02749 0.97715 D36 1.95359 -0.00462 -0.04109 -0.12552 -0.16636 1.78724 D37 -0.97761 -0.00195 0.00250 -0.05932 -0.05703 -1.03465 D38 -1.58974 -0.00045 0.00294 -0.02251 -0.01727 -1.60701 D39 0.55187 0.00085 -0.01123 -0.00643 -0.01862 0.53325 D40 2.58086 0.00093 -0.00737 -0.00165 -0.00786 2.57300 D41 0.24854 0.00402 0.05317 0.10028 0.15274 0.40128 D42 -3.10375 0.00135 0.00951 0.03328 0.04252 -3.06123 D43 -1.95437 0.00460 0.04111 0.12580 0.16665 -1.78772 D44 0.97653 0.00193 -0.00255 0.05879 0.05644 1.03296 D45 2.34662 0.00196 0.04013 0.09772 0.13694 2.48355 D46 -1.00567 -0.00071 -0.00353 0.03071 0.02672 -0.97895 D47 1.59861 0.00045 -0.00294 0.02186 0.01659 1.61520 D48 -0.54331 -0.00084 0.01123 0.00555 0.01774 -0.52557 D49 -2.57218 -0.00095 0.00731 0.00060 0.00671 -2.56547 D50 -0.25898 -0.00446 -0.05536 -0.10533 -0.16035 -0.41933 D51 2.96046 -0.00207 -0.03588 -0.04827 -0.08417 2.87629 D52 3.10364 -0.00167 -0.00974 -0.03452 -0.04444 3.05920 D53 0.03990 0.00072 0.00974 0.02254 0.03174 0.07164 D54 0.00055 0.00003 0.00013 0.00018 0.00029 0.00084 D55 -3.06675 0.00245 0.01871 0.05564 0.07498 -2.99177 D56 3.06763 -0.00243 -0.01857 -0.05525 -0.07449 2.99314 D57 0.00033 -0.00001 0.00001 0.00021 0.00021 0.00054 D58 0.25858 0.00443 0.05522 0.10513 0.15998 0.41856 D59 -3.10371 0.00164 0.00967 0.03515 0.04499 -3.05871 D60 -2.96063 0.00207 0.03585 0.04803 0.08387 -2.87675 D61 -0.03973 -0.00072 -0.00969 -0.02195 -0.03111 -0.07084 Item Value Threshold Converged? Maximum Force 0.018198 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.230440 0.001800 NO RMS Displacement 0.057927 0.001200 NO Predicted change in Energy=-1.364020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838174 -0.189457 0.491228 2 6 0 -2.157357 0.258823 -0.039998 3 6 0 -2.155724 1.647106 -0.039770 4 6 0 -0.835154 2.091872 0.491422 5 8 0 -0.045746 0.950200 0.748065 6 1 0 -3.042250 -0.386298 -0.021620 7 1 0 -3.038478 2.294941 -0.020420 8 8 0 -0.333988 3.173874 0.753637 9 8 0 -0.339662 -1.272755 0.753243 10 6 0 -3.681658 0.193883 -2.168961 11 6 0 -3.680965 1.706630 -2.167675 12 6 0 -2.312755 2.304991 -2.131391 13 6 0 -1.188407 1.660126 -2.542729 14 6 0 -1.189045 0.238192 -2.542832 15 6 0 -2.314193 -0.405771 -2.132572 16 1 0 -4.217362 -0.166974 -1.230136 17 1 0 -4.243845 2.119797 -3.043543 18 1 0 -2.305946 3.407164 -2.049211 19 1 0 -0.247429 2.193321 -2.734673 20 1 0 -0.248404 -0.295780 -2.734357 21 1 0 -2.308353 -1.507920 -2.050085 22 1 0 -4.216963 2.065949 -1.228356 23 1 0 -4.244637 -0.217471 -3.045637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491107 0.000000 3 C 2.321822 1.388283 0.000000 4 C 2.281331 2.321787 1.491270 0.000000 5 O 1.411639 2.357530 2.357619 1.411540 0.000000 6 H 2.271500 1.095242 2.218330 3.357948 3.370116 7 H 3.357879 2.218678 1.095135 2.271091 3.369769 8 O 3.411020 3.528746 2.505840 1.220923 2.242285 9 O 1.220943 2.505789 3.528815 3.410979 2.242307 10 C 3.912666 2.619197 2.995628 4.333888 4.722385 11 C 4.329707 2.990741 2.618756 3.913802 4.721075 12 C 3.908298 2.929996 2.198261 3.017926 3.907181 13 C 3.570506 3.027569 2.683407 3.085006 3.555137 14 C 3.084074 2.683697 3.030647 3.573243 3.555853 15 C 3.018237 2.201170 2.935854 3.912943 3.909295 16 H 3.792428 2.416889 2.993026 4.416500 4.750130 17 H 5.424560 4.103406 3.688677 4.910797 5.776529 18 H 4.641536 3.737788 2.675486 3.216836 4.355448 19 H 4.053770 3.827712 3.347005 3.280762 3.703443 20 H 3.280782 3.348321 3.830597 4.055959 3.704160 21 H 3.218391 2.680416 3.744175 4.646297 4.357911 22 H 4.411353 2.986616 2.415963 3.794067 4.748704 23 H 4.910619 3.690184 4.107972 5.428482 5.778089 6 7 8 9 10 6 H 0.000000 7 H 2.681242 0.000000 8 O 4.539882 2.947194 0.000000 9 O 2.947915 4.539891 4.446632 0.000000 10 C 2.314417 3.073166 5.350590 4.675387 0.000000 11 C 3.064939 2.317240 4.678581 5.345353 1.512747 12 C 3.496617 2.232257 3.604700 5.001447 2.516363 13 C 3.739061 3.191832 3.726593 4.492837 2.916482 14 C 3.190746 3.743418 4.496227 3.724046 2.520885 15 C 2.233062 3.504229 5.006523 3.602550 1.493610 16 H 1.699853 2.985666 5.493379 4.493673 1.139556 17 H 4.105650 3.259272 5.551273 6.416201 2.188628 18 H 4.363899 2.426856 3.434967 5.798418 3.497441 19 H 4.671843 3.894541 3.624538 4.918104 4.013940 20 H 3.895216 4.675660 4.920561 3.623004 3.513784 21 H 2.431318 4.371999 5.803289 3.433612 2.190031 22 H 2.974841 1.703049 4.498143 5.486997 2.162387 23 H 3.258667 4.113267 6.420971 5.549228 1.120142 11 12 13 14 15 11 C 0.000000 12 C 1.493770 0.000000 13 C 2.521046 1.359856 0.000000 14 C 2.916628 2.388235 1.421934 0.000000 15 C 2.516254 2.710763 2.388211 1.359764 0.000000 16 H 2.162658 3.248137 3.773031 3.325362 2.119780 17 H 1.120128 2.143694 3.130146 3.622562 3.306345 18 H 2.190097 1.105253 2.131806 3.396103 3.813855 19 H 3.513905 2.154528 1.098445 2.178526 3.374807 20 H 4.014131 3.374778 2.178507 1.098460 2.154467 21 H 3.497317 3.813780 3.396099 2.131796 1.105247 22 H 1.139616 2.120996 3.326323 3.773173 3.247697 23 H 2.188768 3.306180 3.621991 3.130029 2.143771 16 17 18 19 20 16 H 0.000000 17 H 2.918641 0.000000 18 H 4.135076 2.530111 0.000000 19 H 4.857468 4.009008 2.486114 0.000000 20 H 4.246399 4.679120 4.291235 2.489102 0.000000 21 H 2.472806 4.230062 4.915084 4.291300 2.486142 22 H 2.232923 1.816184 2.474803 4.247637 4.857496 23 H 1.816408 2.337269 4.229582 4.678278 4.009103 21 22 23 21 H 0.000000 22 H 4.134074 0.000000 23 H 2.530924 2.918438 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 1.527936 1.142601 -0.214754 2 6 0 0.272373 0.692485 -0.881355 3 6 0 0.275858 -0.695794 -0.880682 4 6 0 1.533740 -1.138722 -0.213274 5 8 0 2.236823 0.003960 0.225360 6 1 0 -0.284836 1.336914 -1.569675 7 1 0 -0.277128 -1.344317 -1.568391 8 8 0 2.058960 -2.219937 0.000664 9 8 0 2.047772 2.226680 -0.002047 10 6 0 -2.337985 0.753117 -0.675088 11 6 0 -2.334095 -0.759626 -0.675854 12 6 0 -1.423720 -1.356823 0.346849 13 6 0 -1.014802 -0.711639 1.471896 14 6 0 -1.017603 0.710292 1.471914 15 6 0 -1.429957 1.353932 0.347347 16 1 0 -1.965856 1.114893 -1.689596 17 1 0 -3.365910 -1.174513 -0.542017 18 1 0 -1.354696 -2.458870 0.298759 19 1 0 -0.554359 -1.244348 2.314983 20 1 0 -0.558793 1.244750 2.314803 21 1 0 -1.364908 2.456204 0.299000 22 1 0 -1.960607 -1.118024 -1.691128 23 1 0 -3.371822 1.162749 -0.540551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523639 0.8149713 0.6264859 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 466.0445124773 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) = -0.369990887536E-01 A.U. after 15 cycles Convg = 0.4544D-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 0.002284218 -0.000984313 -0.003990018 2 6 0.002264851 0.005596407 0.024903197 3 6 0.002449539 -0.005717020 0.024803091 4 6 0.002273481 0.000948320 -0.003995489 5 8 -0.002150080 -0.000007612 0.002457432 6 1 0.006989882 -0.003558183 0.012885969 7 1 0.006838465 0.003590281 0.012784087 8 8 -0.001034996 -0.003995065 -0.001076769 9 8 -0.001037252 0.004031316 -0.001075316 10 6 -0.000689771 -0.004278314 0.004397610 11 6 -0.000716037 0.004217899 0.004405152 12 6 -0.010478515 0.018111476 -0.021494678 13 6 0.007499156 -0.009548485 -0.003683675 14 6 0.007525947 0.009561868 -0.003660012 15 6 -0.010376755 -0.018018402 -0.021409671 16 1 -0.008071268 0.001580350 -0.013752922 17 1 0.000834211 -0.001145349 -0.001944325 18 1 0.000475563 -0.000108824 0.003073892 19 1 0.000841248 0.001286357 -0.000560335 20 1 0.000838729 -0.001282862 -0.000555044 21 1 0.000479550 0.000127181 0.003122603 22 1 -0.007882115 -0.001563535 -0.013715307 23 1 0.000841947 0.001156510 -0.001919472 ------------------------------------------------------------------- Cartesian Forces: Max 0.024903197 RMS 0.008153832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021862581 RMS 0.003961953 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= -1.49D-02 DEPred=-1.36D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 6.86D-01 DXNew= 8.4853D-01 2.0589D+00 Trust test= 1.10D+00 RLast= 6.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00950 0.00981 0.01108 0.01359 Eigenvalues --- 0.01469 0.01565 0.01638 0.01725 0.02000 Eigenvalues --- 0.02150 0.02215 0.02390 0.02941 0.03397 Eigenvalues --- 0.03858 0.04113 0.05408 0.05847 0.06468 Eigenvalues --- 0.06818 0.07258 0.07481 0.08510 0.09482 Eigenvalues --- 0.10655 0.14125 0.14874 0.15229 0.15792 Eigenvalues --- 0.15872 0.16281 0.19626 0.20738 0.21778 Eigenvalues --- 0.24606 0.24994 0.25053 0.27799 0.28828 Eigenvalues --- 0.31009 0.31065 0.31119 0.31861 0.32005 Eigenvalues --- 0.32665 0.32706 0.33497 0.33561 0.33603 Eigenvalues --- 0.33686 0.33818 0.37316 0.39512 0.42985 Eigenvalues --- 0.45336 0.47735 0.52320 0.63354 0.96949 Eigenvalues --- 1.008991000.000001000.000001000.000001000.00000 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=-1.16308503D-02 EMin= 4.43067702D-03 Quartic linear search produced a step of 0.60714. Iteration 1 RMS(Cart)= 0.05441385 RMS(Int)= 0.02081430 Iteration 2 RMS(Cart)= 0.02779074 RMS(Int)= 0.00156379 Iteration 3 RMS(Cart)= 0.00038823 RMS(Int)= 0.00155087 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00155087 Iteration 1 RMS(Cart)= 0.00013650 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81778 -0.00139 -0.00232 0.00242 -0.00002 2.81776 R2 2.66761 -0.00240 0.00465 -0.00023 0.00476 2.67237 R3 2.30725 -0.00423 0.00430 -0.00313 0.00117 2.30842 R4 2.62347 0.00284 0.00287 0.01751 0.01914 2.64261 R5 2.06971 0.00217 -0.01665 0.01407 -0.00288 2.06683 R6 4.15961 0.02170 0.00000 0.00000 0.00000 4.15961 R7 2.81809 -0.00139 -0.00235 0.00247 0.00000 2.81809 R8 2.06950 0.00235 -0.01676 0.01511 -0.00216 2.06734 R9 4.15411 0.02186 0.00000 0.00000 0.00000 4.15411 R10 2.66742 -0.00239 0.00461 -0.00014 0.00480 2.67223 R11 2.30721 -0.00420 0.00428 -0.00309 0.00119 2.30840 R12 3.21226 0.01499 0.14238 0.23153 0.37449 3.58674 R13 3.21830 0.01485 0.14183 0.23023 0.37245 3.59074 R14 2.85868 0.00592 -0.00109 0.01945 0.01914 2.87782 R15 2.82251 0.00129 0.00245 -0.01060 -0.00820 2.81431 R16 2.15345 -0.00052 0.02446 -0.03169 -0.00666 2.14679 R17 2.11676 0.00065 -0.00900 0.00331 -0.00570 2.11107 R18 2.82282 0.00121 0.00235 -0.01089 -0.00854 2.81427 R19 2.11673 0.00068 -0.00902 0.00342 -0.00560 2.11114 R20 2.15356 -0.00071 0.02449 -0.03333 -0.00824 2.14532 R21 2.56976 0.01199 0.00001 0.02542 0.02549 2.59524 R22 2.08863 0.00012 -0.00113 -0.00056 -0.00169 2.08694 R23 2.68707 -0.00020 -0.01030 -0.00752 -0.01777 2.66929 R24 2.07576 0.00144 -0.00524 0.00824 0.00301 2.07877 R25 2.56958 0.01203 0.00004 0.02561 0.02563 2.59521 R26 2.07579 0.00144 -0.00521 0.00822 0.00301 2.07880 R27 2.08861 0.00011 -0.00114 -0.00062 -0.00176 2.08686 A1 1.89519 0.00117 -0.00019 0.00429 0.00157 1.89676 A2 2.35240 0.00016 0.00105 -0.00026 -0.00022 2.35219 A3 2.03540 -0.00133 0.00325 -0.00630 -0.00405 2.03135 A4 1.87500 -0.00110 0.00042 -0.00181 -0.00130 1.87370 A5 2.13144 0.00068 -0.01464 0.01631 0.00378 2.13521 A6 2.20182 0.00110 -0.00159 -0.00252 -0.00797 2.19384 A7 1.87480 -0.00110 0.00053 -0.00226 -0.00164 1.87317 A8 2.20261 0.00107 -0.00183 -0.00265 -0.00849 2.19413 A9 2.13067 0.00069 -0.01454 0.01520 0.00278 2.13345 A10 1.89523 0.00117 -0.00022 0.00450 0.00175 1.89699 A11 2.35224 0.00015 0.00104 -0.00042 -0.00040 2.35184 A12 2.03552 -0.00132 0.00329 -0.00639 -0.00411 2.03141 A13 1.88174 -0.00002 -0.00222 0.00532 0.00223 1.88397 A14 2.06077 -0.00402 -0.03790 -0.03907 -0.08121 1.97956 A15 2.05524 -0.00383 -0.03786 -0.03592 -0.07820 1.97704 A16 1.98345 0.00193 -0.00231 0.00487 -0.00148 1.98197 A17 1.89250 -0.00134 -0.01743 0.00796 -0.00763 1.88487 A18 1.94779 -0.00074 -0.00117 -0.00870 -0.00866 1.93913 A19 1.85792 0.00111 0.01956 -0.00029 0.02033 1.87824 A20 1.90898 -0.00154 -0.00604 -0.00872 -0.01429 1.89469 A21 1.86735 0.00061 0.00915 0.00573 0.01412 1.88147 A22 1.98342 0.00208 -0.00250 0.00601 -0.00069 1.98273 A23 1.94761 -0.00073 -0.00123 -0.00800 -0.00805 1.93956 A24 1.89208 -0.00137 -0.01759 0.00803 -0.00744 1.88463 A25 1.90870 -0.00162 -0.00613 -0.00852 -0.01399 1.89472 A26 1.85926 0.00099 0.02031 -0.00406 0.01724 1.87650 A27 1.86696 0.00067 0.00894 0.00718 0.01520 1.88216 A28 2.16520 -0.00361 -0.02397 -0.01725 -0.04617 2.11902 A29 1.98986 0.00199 0.00462 0.01115 0.01581 2.00567 A30 2.08322 0.00171 0.00348 0.01250 0.01604 2.09926 A31 2.06447 0.00134 -0.00026 0.00477 0.00000 2.06447 A32 2.13052 -0.00129 -0.00850 -0.00507 -0.01255 2.11797 A33 2.07805 -0.00006 0.00416 0.00008 0.00518 2.08323 A34 2.06455 0.00136 -0.00032 0.00509 0.00017 2.06472 A35 2.07800 -0.00007 0.00416 -0.00008 0.00506 2.08306 A36 2.13054 -0.00129 -0.00843 -0.00522 -0.01258 2.11796 A37 2.16529 -0.00359 -0.02409 -0.01682 -0.04582 2.11947 A38 1.98998 0.00198 0.00474 0.01106 0.01587 2.00585 A39 2.08335 0.00170 0.00365 0.01239 0.01618 2.09952 A40 1.87716 0.00325 -0.01673 -0.01424 -0.03074 1.84643 A41 1.87711 0.00308 -0.01592 -0.01788 -0.03345 1.84367 D1 -0.04288 0.00095 -0.02278 0.07687 0.05396 0.01108 D2 -2.80067 -0.00091 0.02019 0.04900 0.06919 -2.73148 D3 3.07627 0.00072 0.04627 -0.05742 -0.01126 3.06500 D4 0.31848 -0.00114 0.08923 -0.08529 0.00397 0.32245 D5 0.06927 -0.00151 0.03682 -0.12403 -0.08714 -0.01786 D6 -3.05450 -0.00134 -0.01786 -0.01747 -0.03551 -3.09001 D7 0.00021 -0.00001 0.00007 -0.00036 -0.00031 -0.00011 D8 -2.73708 -0.00175 0.04829 -0.03036 0.01689 -2.72019 D9 2.73816 0.00180 -0.04810 0.03428 -0.01281 2.72535 D10 0.00087 0.00006 0.00012 0.00428 0.00440 0.00527 D11 -2.63506 0.00397 0.00259 0.10135 0.10221 -2.53285 D12 0.96488 0.00226 0.05424 0.06667 0.11809 1.08297 D13 0.04254 -0.00093 0.02266 -0.07628 -0.05343 -0.01090 D14 -3.07635 -0.00070 -0.04621 0.05851 0.01247 -3.06389 D15 2.80012 0.00085 -0.02038 -0.05258 -0.07303 2.72709 D16 -0.31877 0.00109 -0.08924 0.08221 -0.00713 -0.32590 D17 -0.95847 -0.00237 -0.05617 -0.06915 -0.12269 -1.08116 D18 2.64204 -0.00400 -0.00447 -0.09874 -0.10163 2.54041 D19 -0.06915 0.00150 -0.03678 0.12380 0.08695 0.01780 D20 3.05442 0.00133 0.01777 0.01682 0.03476 3.08918 D21 0.53876 0.00083 -0.01737 -0.05915 -0.07502 0.46373 D22 -0.54699 -0.00109 0.02078 0.05096 0.07002 -0.47697 D23 0.00082 -0.00001 0.00014 -0.00058 -0.00051 0.00031 D24 2.16893 -0.00116 -0.01110 -0.01371 -0.02593 2.14300 D25 -2.06264 -0.00161 -0.01190 -0.00461 -0.01663 -2.07927 D26 2.06291 0.00165 0.01147 0.00740 0.01887 2.08177 D27 -2.05217 0.00051 0.00023 -0.00572 -0.00655 -2.05872 D28 -0.00056 0.00006 -0.00058 0.00338 0.00274 0.00219 D29 -2.16783 0.00113 0.01105 0.01428 0.02638 -2.14145 D30 0.00028 -0.00001 -0.00019 0.00115 0.00096 0.00124 D31 2.05190 -0.00046 -0.00100 0.01025 0.01026 2.06215 D32 -0.40224 -0.00020 -0.09286 -0.01602 -0.10783 -0.51007 D33 3.05906 -0.00093 -0.02649 -0.04190 -0.06794 2.99112 D34 -2.48415 -0.00041 -0.08307 -0.02853 -0.11115 -2.59530 D35 0.97715 -0.00113 -0.01669 -0.05441 -0.07127 0.90588 D36 1.78724 -0.00095 -0.10100 -0.03077 -0.13124 1.65599 D37 -1.03465 -0.00168 -0.03463 -0.05665 -0.09136 -1.12601 D38 -1.60701 -0.00036 -0.01048 0.00680 -0.00004 -1.60705 D39 0.53325 0.00184 -0.01131 0.01694 0.00576 0.53901 D40 2.57300 0.00091 -0.00477 0.00952 0.00654 2.57955 D41 0.40128 0.00023 0.09273 0.01704 0.10876 0.51004 D42 -3.06123 0.00093 0.02582 0.04206 0.06741 -2.99381 D43 -1.78772 0.00092 0.10118 0.02983 0.13058 -1.65714 D44 1.03296 0.00163 0.03426 0.05486 0.08923 1.12220 D45 2.48355 0.00042 0.08314 0.02780 0.11071 2.59426 D46 -0.97895 0.00112 0.01622 0.05282 0.06936 -0.90959 D47 1.61520 0.00022 0.01007 -0.01058 -0.00402 1.61118 D48 -0.52557 -0.00207 0.01077 -0.01994 -0.00905 -0.53462 D49 -2.56547 -0.00101 0.00407 -0.01161 -0.00916 -2.57463 D50 -0.41933 -0.00016 -0.09735 -0.01764 -0.11439 -0.53372 D51 2.87629 -0.00013 -0.05110 -0.01607 -0.06716 2.80913 D52 3.05920 -0.00088 -0.02698 -0.04328 -0.06998 2.98922 D53 0.07164 -0.00085 0.01927 -0.04172 -0.02275 0.04889 D54 0.00084 0.00001 0.00018 0.00016 0.00030 0.00114 D55 -2.99177 0.00015 0.04553 0.00217 0.04817 -2.94360 D56 2.99314 -0.00014 -0.04522 -0.00185 -0.04756 2.94558 D57 0.00054 0.00001 0.00013 0.00017 0.00031 0.00085 D58 0.41856 0.00016 0.09713 0.01726 0.11382 0.53238 D59 -3.05871 0.00090 0.02732 0.04382 0.07094 -2.98777 D60 -2.87675 0.00013 0.05092 0.01568 0.06656 -2.81019 D61 -0.07084 0.00087 -0.01889 0.04224 0.02369 -0.04716 Item Value Threshold Converged? Maximum Force 0.013993 0.000450 NO RMS Force 0.002825 0.000300 NO Maximum Displacement 0.242795 0.001800 NO RMS Displacement 0.063608 0.001200 NO Predicted change in Energy=-9.711591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817285 -0.196458 0.457020 2 6 0 -2.169056 0.251096 0.014557 3 6 0 -2.164409 1.649489 0.009084 4 6 0 -0.809346 2.090787 0.448341 5 8 0 -0.027136 0.945515 0.724248 6 1 0 -3.054832 -0.383807 0.106861 7 1 0 -3.045496 2.291393 0.101054 8 8 0 -0.290899 3.171755 0.682672 9 8 0 -0.305908 -1.279175 0.698754 10 6 0 -3.681768 0.188901 -2.205204 11 6 0 -3.683142 1.711776 -2.205346 12 6 0 -2.324627 2.309279 -2.081696 13 6 0 -1.211126 1.659474 -2.554921 14 6 0 -1.209429 0.246948 -2.553849 15 6 0 -2.321745 -0.405097 -2.080973 16 1 0 -4.293082 -0.162525 -1.314497 17 1 0 -4.165743 2.113953 -3.129146 18 1 0 -2.309398 3.403373 -1.932241 19 1 0 -0.273178 2.199804 -2.750816 20 1 0 -0.269913 -0.291264 -2.748154 21 1 0 -2.303649 -1.498697 -1.928560 22 1 0 -4.292770 2.061776 -1.313908 23 1 0 -4.162560 -0.213852 -3.129652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491094 0.000000 3 C 2.328714 1.398411 0.000000 4 C 2.287276 2.328399 1.491270 0.000000 5 O 1.414160 2.360868 2.361138 1.414081 0.000000 6 H 2.272515 1.093719 2.221870 3.358933 3.363808 7 H 3.358726 2.222260 1.093990 2.271831 3.363072 8 O 3.416557 3.536114 2.506204 1.221553 2.242197 9 O 1.221563 2.506227 3.536486 3.416548 2.242233 10 C 3.929529 2.686913 3.055939 4.348480 4.744522 11 C 4.352319 3.058432 2.685913 3.929937 4.747215 12 C 3.872451 2.941869 2.198262 2.957178 3.874486 13 C 3.559688 3.082754 2.735502 3.060562 3.558725 14 C 3.068504 2.741826 3.073717 3.545836 3.554115 15 C 2.957759 2.201170 2.935033 3.861893 3.867641 16 H 3.901357 2.539479 3.092978 4.507929 4.856185 17 H 5.423168 4.164116 3.750941 4.905543 5.774250 18 H 4.570968 3.707637 2.620282 3.104868 4.278635 19 H 4.040833 3.878028 3.390671 3.245607 3.702681 20 H 3.252959 3.396096 3.867557 4.022777 3.694068 21 H 3.097757 2.618319 3.699314 4.557082 4.265451 22 H 4.507195 3.090881 2.539727 3.903922 4.857546 23 H 4.904628 3.751837 4.161287 5.418250 5.770477 6 7 8 9 10 6 H 0.000000 7 H 2.675223 0.000000 8 O 4.540144 2.949767 0.000000 9 O 2.951033 4.539993 4.450984 0.000000 10 C 2.463065 3.184986 5.360526 4.688778 0.000000 11 C 3.183165 2.462118 4.688230 5.365192 1.522875 12 C 3.546223 2.298776 3.538594 4.968211 2.520533 13 C 3.828751 3.289139 3.689962 4.476770 2.896370 14 C 3.298900 3.820917 4.457944 3.704703 2.497475 15 C 2.307485 3.543461 4.955396 3.543231 1.489271 16 H 1.898023 3.095475 5.578851 4.604090 1.136030 17 H 4.236115 3.423541 5.537447 6.408155 2.189458 18 H 4.365358 2.431590 3.311458 5.732570 3.505815 19 H 4.751733 3.978354 3.568451 4.899377 3.994986 20 H 3.989417 4.742569 4.874783 3.585866 3.487995 21 H 2.439302 4.362849 5.716889 3.307860 2.196299 22 H 3.087386 1.900140 4.607967 5.577439 2.162266 23 H 3.425049 4.238106 6.402024 5.537631 1.117128 11 12 13 14 15 11 C 0.000000 12 C 1.489249 0.000000 13 C 2.497159 1.373344 0.000000 14 C 2.895934 2.391611 1.412528 0.000000 15 C 2.519925 2.714378 2.391769 1.373325 0.000000 16 H 2.163017 3.251650 3.789035 3.348519 2.128966 17 H 1.117165 2.127208 3.044019 3.543511 3.293115 18 H 2.196193 1.104360 2.152932 3.399905 3.811394 19 H 3.487630 2.160590 1.100035 2.174629 3.380951 20 H 3.994614 3.380657 2.174535 1.100053 2.160580 21 H 3.505245 3.811111 3.399997 2.153039 1.104317 22 H 1.135257 2.127051 3.346415 3.786562 3.249430 23 H 2.189115 3.292780 3.542687 3.043824 2.127181 16 17 18 19 20 16 H 0.000000 17 H 2.914021 0.000000 18 H 4.127014 2.557578 0.000000 19 H 4.878857 3.911850 2.502965 0.000000 20 H 4.272919 4.594314 4.298320 2.491072 0.000000 21 H 2.473919 4.237929 4.902075 4.298584 2.503140 22 H 2.224301 1.820426 2.473052 4.270934 4.876191 23 H 1.820565 2.327807 4.237018 4.593098 3.912063 21 22 23 21 H 0.000000 22 H 4.124484 0.000000 23 H 2.559101 2.914166 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 1.523099 1.141158 -0.200299 2 6 0 0.302228 0.702754 -0.935581 3 6 0 0.295538 -0.695640 -0.936624 4 6 0 1.512583 -1.146093 -0.201929 5 8 0 2.237620 -0.006122 0.215700 6 1 0 -0.205010 1.343930 -1.662096 7 1 0 -0.213991 -1.331273 -1.666806 8 8 0 2.024693 -2.230488 0.030494 9 8 0 2.044832 2.220448 0.034526 10 6 0 -2.365921 0.773823 -0.626661 11 6 0 -2.373018 -0.749004 -0.636470 12 6 0 -1.393003 -1.355929 0.306438 13 6 0 -1.019680 -0.714326 1.461880 14 6 0 -1.012110 0.698155 1.470683 15 6 0 -1.379716 1.358360 0.323941 16 1 0 -2.090948 1.130229 -1.669700 17 1 0 -3.388987 -1.148509 -0.399279 18 1 0 -1.274394 -2.449986 0.213794 19 1 0 -0.556263 -1.261378 2.296180 20 1 0 -0.542152 1.229608 2.311405 21 1 0 -1.248246 2.451925 0.244262 22 1 0 -2.099193 -1.094018 -1.682794 23 1 0 -3.377978 1.179215 -0.382994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501556 0.8166125 0.6269732 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 465.6266854455 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) = -0.469711725725E-01 A.U. after 15 cycles Convg = 0.3235D-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 -0.000386828 0.001256119 0.004764872 2 6 0.002824370 0.010461817 0.011201391 3 6 0.002617067 -0.010063969 0.012199164 4 6 -0.000344827 -0.001203703 0.004919073 5 8 -0.003418967 0.000003836 -0.004999819 6 1 0.003802751 -0.002419419 0.005798717 7 1 0.003800570 0.002274831 0.005926687 8 8 -0.000929183 -0.004699129 -0.003230792 9 8 -0.000949354 0.004726858 -0.003249683 10 6 -0.001819428 0.002155284 0.010307014 11 6 -0.001757986 -0.002178256 0.010211996 12 6 -0.002701167 0.010198738 -0.017455732 13 6 0.004203540 -0.002048585 0.002279945 14 6 0.004060145 0.001892554 0.002215064 15 6 -0.002764933 -0.010400092 -0.016903534 16 1 -0.002774196 0.000254807 -0.009782105 17 1 -0.001301511 -0.000328390 -0.002812316 18 1 0.001050103 -0.000737530 0.001551331 19 1 0.000135580 0.000536135 -0.001050210 20 1 0.000109885 -0.000539755 -0.001067427 21 1 0.001028999 0.000713145 0.001430559 22 1 -0.003181874 -0.000132216 -0.009418242 23 1 -0.001302758 0.000276919 -0.002835954 ------------------------------------------------------------------- Cartesian Forces: Max 0.017455732 RMS 0.005504736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010884543 RMS 0.002430975 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= -9.97D-03 DEPred=-9.71D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 7.55D-01 DXNew= 1.4270D+00 2.2638D+00 Trust test= 1.03D+00 RLast= 7.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00966 0.00996 0.01241 0.01508 Eigenvalues --- 0.01551 0.01580 0.01749 0.01814 0.02069 Eigenvalues --- 0.02164 0.02272 0.02330 0.02797 0.03405 Eigenvalues --- 0.03883 0.04172 0.05408 0.05860 0.06339 Eigenvalues --- 0.07055 0.07176 0.07328 0.08375 0.09004 Eigenvalues --- 0.10848 0.13975 0.14462 0.14950 0.15646 Eigenvalues --- 0.15783 0.16208 0.19746 0.20146 0.21763 Eigenvalues --- 0.24585 0.24907 0.24981 0.27894 0.29193 Eigenvalues --- 0.31009 0.31077 0.31157 0.31593 0.32064 Eigenvalues --- 0.32704 0.32967 0.33561 0.33579 0.33686 Eigenvalues --- 0.33730 0.33850 0.37255 0.39466 0.43010 Eigenvalues --- 0.45440 0.48954 0.51852 0.61826 0.96949 Eigenvalues --- 1.003141000.000001000.000001000.000001000.00000 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=-6.78429551D-03 EMin= 4.22154977D-03 Quartic linear search produced a step of 0.53845. Iteration 1 RMS(Cart)= 0.07415786 RMS(Int)= 0.01452544 Iteration 2 RMS(Cart)= 0.01957463 RMS(Int)= 0.00155283 Iteration 3 RMS(Cart)= 0.00019518 RMS(Int)= 0.00154920 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00154920 Iteration 1 RMS(Cart)= 0.00011900 RMS(Int)= 0.00003574 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00003924 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00004151 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00004230 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81776 -0.00327 -0.00001 -0.00921 -0.00956 2.80820 R2 2.67237 -0.00567 0.00256 -0.01516 -0.01178 2.66059 R3 2.30842 -0.00523 0.00063 -0.00640 -0.00577 2.30265 R4 2.64261 -0.00507 0.01031 -0.01266 -0.00452 2.63809 R5 2.06683 0.00080 -0.00155 0.00393 0.00158 2.06841 R6 4.15961 0.01088 0.00000 0.00000 0.00000 4.15961 R7 2.81809 -0.00314 0.00000 -0.00913 -0.00939 2.80870 R8 2.06734 0.00045 -0.00116 0.00101 -0.00069 2.06666 R9 4.15411 0.01088 0.00000 0.00000 0.00000 4.15411 R10 2.67223 -0.00570 0.00259 -0.01542 -0.01198 2.66024 R11 2.30840 -0.00517 0.00064 -0.00633 -0.00569 2.30271 R12 3.58674 0.00634 0.20164 0.11850 0.32039 3.90713 R13 3.59074 0.00660 0.20055 0.12184 0.32278 3.91353 R14 2.87782 0.00053 0.01031 0.00103 0.01314 2.89096 R15 2.81431 0.00400 -0.00441 0.00756 0.00344 2.81775 R16 2.14679 -0.00308 -0.00359 -0.03053 -0.03358 2.11320 R17 2.11107 0.00281 -0.00307 0.01303 0.00996 2.12103 R18 2.81427 0.00417 -0.00460 0.00854 0.00417 2.81844 R19 2.11114 0.00277 -0.00301 0.01286 0.00984 2.12098 R20 2.14532 -0.00210 -0.00444 -0.02452 -0.02843 2.11690 R21 2.59524 0.00450 0.01372 0.00850 0.02181 2.61705 R22 2.08694 -0.00051 -0.00091 -0.00346 -0.00437 2.08257 R23 2.66929 0.00143 -0.00957 0.00443 -0.00581 2.66348 R24 2.07877 0.00057 0.00162 0.00352 0.00514 2.08390 R25 2.59521 0.00429 0.01380 0.00756 0.02114 2.61634 R26 2.07880 0.00055 0.00162 0.00344 0.00506 2.08386 R27 2.08686 -0.00049 -0.00095 -0.00340 -0.00435 2.08251 A1 1.89676 0.00112 0.00085 0.00875 0.00571 1.90247 A2 2.35219 0.00020 -0.00012 0.00510 0.00145 2.35363 A3 2.03135 -0.00110 -0.00218 -0.00075 -0.00642 2.02493 A4 1.87370 -0.00064 -0.00070 -0.00417 -0.00389 1.86981 A5 2.13521 -0.00092 0.00203 -0.01388 -0.00842 2.12679 A6 2.19384 0.00210 -0.00429 0.01465 0.00584 2.19968 A7 1.87317 -0.00068 -0.00088 -0.00268 -0.00243 1.87073 A8 2.19413 0.00216 -0.00457 0.01419 0.00530 2.19942 A9 2.13345 -0.00082 0.00150 -0.00915 -0.00438 2.12907 A10 1.89699 0.00109 0.00094 0.00787 0.00479 1.90178 A11 2.35184 0.00024 -0.00022 0.00594 0.00188 2.35372 A12 2.03141 -0.00110 -0.00221 -0.00014 -0.00615 2.02526 A13 1.88397 -0.00085 0.00120 -0.00753 -0.00505 1.87892 A14 1.97956 -0.00292 -0.04373 -0.04550 -0.09348 1.88608 A15 1.97704 -0.00352 -0.04211 -0.05469 -0.10164 1.87540 A16 1.98197 0.00083 -0.00080 0.00897 0.00620 1.98817 A17 1.88487 0.00021 -0.00411 0.01924 0.01763 1.90250 A18 1.93913 -0.00111 -0.00467 -0.02774 -0.03246 1.90666 A19 1.87824 0.00119 0.01095 0.01296 0.02233 1.90058 A20 1.89469 -0.00077 -0.00769 -0.00818 -0.01561 1.87908 A21 1.88147 -0.00032 0.00760 -0.00438 0.00272 1.88419 A22 1.98273 0.00039 -0.00037 0.00509 0.00288 1.98560 A23 1.93956 -0.00114 -0.00433 -0.03063 -0.03482 1.90474 A24 1.88463 0.00014 -0.00401 0.02045 0.01807 1.90270 A25 1.89472 -0.00059 -0.00753 -0.00949 -0.01743 1.87729 A26 1.87650 0.00165 0.00928 0.02564 0.03369 1.91019 A27 1.88216 -0.00038 0.00818 -0.00972 -0.00168 1.88048 A28 2.11902 0.00000 -0.02486 0.00034 -0.02510 2.09393 A29 2.00567 0.00119 0.00851 0.01326 0.02181 2.02748 A30 2.09926 -0.00064 0.00864 -0.00073 0.00784 2.10710 A31 2.06447 0.00030 0.00000 0.00757 0.00593 2.07040 A32 2.11797 -0.00027 -0.00676 -0.00083 -0.00712 2.11086 A33 2.08323 0.00019 0.00279 0.00080 0.00409 2.08733 A34 2.06472 0.00028 0.00009 0.00630 0.00496 2.06967 A35 2.08306 0.00023 0.00272 0.00145 0.00460 2.08766 A36 2.11796 -0.00028 -0.00677 -0.00047 -0.00686 2.11110 A37 2.11947 -0.00013 -0.02467 -0.00108 -0.02645 2.09303 A38 2.00585 0.00125 0.00855 0.01331 0.02203 2.02787 A39 2.09952 -0.00063 0.00871 -0.00042 0.00820 2.10773 A40 1.84643 0.00120 -0.01655 -0.02692 -0.04358 1.80284 A41 1.84367 0.00193 -0.01801 -0.01051 -0.02909 1.81457 D1 0.01108 -0.00083 0.02905 -0.06602 -0.03716 -0.02608 D2 -2.73148 -0.00262 0.03726 -0.06208 -0.02406 -2.75554 D3 3.06500 0.00244 -0.00606 0.13274 0.12634 -3.09184 D4 0.32245 0.00065 0.00214 0.13668 0.13943 0.46188 D5 -0.01786 0.00134 -0.04692 0.10736 0.06043 0.04256 D6 -3.09001 -0.00130 -0.01912 -0.05031 -0.06882 3.12435 D7 -0.00011 0.00002 -0.00017 -0.00013 -0.00020 -0.00031 D8 -2.72019 -0.00123 0.00909 -0.00271 0.00493 -2.71526 D9 2.72535 0.00097 -0.00690 -0.01280 -0.01831 2.70705 D10 0.00527 -0.00027 0.00237 -0.01537 -0.01318 -0.00791 D11 -2.53285 0.00258 0.05504 0.04110 0.09483 -2.43801 D12 1.08297 0.00128 0.06358 0.05196 0.11370 1.19667 D13 -0.01090 0.00080 -0.02877 0.06625 0.03749 0.02660 D14 -3.06389 -0.00257 0.00671 -0.13872 -0.13176 3.08753 D15 2.72709 0.00287 -0.03933 0.07553 0.03545 2.76254 D16 -0.32590 -0.00050 -0.00384 -0.12944 -0.13381 -0.45971 D17 -1.08116 -0.00106 -0.06606 -0.05095 -0.11438 -1.19554 D18 2.54041 -0.00266 -0.05472 -0.05651 -0.10947 2.43094 D19 0.01780 -0.00133 0.04682 -0.10746 -0.06053 -0.04273 D20 3.08918 0.00139 0.01872 0.05522 0.07328 -3.12072 D21 0.46373 0.00154 -0.04040 -0.01553 -0.05174 0.41199 D22 -0.47697 -0.00017 0.03770 0.06469 0.09828 -0.37869 D23 0.00031 0.00012 -0.00027 0.00086 0.00076 0.00108 D24 2.14300 -0.00124 -0.01396 -0.03142 -0.04553 2.09747 D25 -2.07927 -0.00228 -0.00896 -0.04833 -0.05678 -2.13605 D26 2.08177 0.00227 0.01016 0.03575 0.04564 2.12741 D27 -2.05872 0.00090 -0.00353 0.00347 -0.00066 -2.05938 D28 0.00219 -0.00013 0.00148 -0.01344 -0.01191 -0.00972 D29 -2.14145 0.00137 0.01420 0.02626 0.04078 -2.10067 D30 0.00124 0.00001 0.00052 -0.00602 -0.00552 -0.00428 D31 2.06215 -0.00103 0.00552 -0.02293 -0.01677 2.04538 D32 -0.51007 0.00168 -0.05806 0.02842 -0.02905 -0.53912 D33 2.99112 0.00035 -0.03658 -0.00665 -0.04263 2.94849 D34 -2.59530 0.00010 -0.05985 -0.00994 -0.07121 -2.66651 D35 0.90588 -0.00124 -0.03837 -0.04501 -0.08479 0.82110 D36 1.65599 0.00024 -0.07067 -0.00743 -0.07796 1.57803 D37 -1.12601 -0.00109 -0.04919 -0.04250 -0.09154 -1.21755 D38 -1.60705 0.00044 -0.00002 0.01042 0.01164 -1.59541 D39 0.53901 0.00227 0.00310 0.04026 0.04415 0.58316 D40 2.57955 0.00182 0.00352 0.03516 0.03899 2.61854 D41 0.51004 -0.00188 0.05856 -0.03068 0.02715 0.53719 D42 -2.99381 -0.00040 0.03630 0.00711 0.04287 -2.95094 D43 -1.65714 -0.00023 0.07031 0.01267 0.08251 -1.57463 D44 1.12220 0.00125 0.04805 0.05046 0.09823 1.22042 D45 2.59426 -0.00035 0.05961 0.01540 0.07592 2.67019 D46 -0.90959 0.00113 0.03735 0.05319 0.09164 -0.81795 D47 1.61118 -0.00014 -0.00216 -0.00508 -0.00929 1.60190 D48 -0.53462 -0.00166 -0.00487 -0.03836 -0.04536 -0.57998 D49 -2.57463 -0.00163 -0.00493 -0.03557 -0.04170 -2.61633 D50 -0.53372 0.00194 -0.06159 0.03201 -0.02922 -0.56294 D51 2.80913 0.00063 -0.03616 -0.01095 -0.04697 2.76216 D52 2.98922 0.00001 -0.03768 -0.01061 -0.04806 2.94117 D53 0.04889 -0.00130 -0.01225 -0.05357 -0.06580 -0.01692 D54 0.00114 -0.00001 0.00016 -0.00186 -0.00163 -0.00049 D55 -2.94360 -0.00127 0.02594 -0.04238 -0.01656 -2.96016 D56 2.94558 0.00122 -0.02561 0.04001 0.01454 2.96012 D57 0.00085 -0.00004 0.00017 -0.00051 -0.00039 0.00045 D58 0.53238 -0.00194 0.06129 -0.02953 0.03132 0.56370 D59 -2.98777 -0.00015 0.03820 0.01013 0.04784 -2.93993 D60 -2.81019 -0.00059 0.03584 0.01209 0.04783 -2.76236 D61 -0.04716 0.00119 0.01275 0.05175 0.06436 0.01720 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.431913 0.001800 NO RMS Displacement 0.082245 0.001200 NO Predicted change in Energy=-4.876314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827515 -0.170204 0.391059 2 6 0 -2.209979 0.261296 0.058048 3 6 0 -2.220873 1.657147 0.076821 4 6 0 -0.845501 2.102432 0.422012 5 8 0 -0.021969 0.970439 0.570741 6 1 0 -3.073585 -0.391558 0.219364 7 1 0 -3.095265 2.291181 0.248460 8 8 0 -0.292878 3.183420 0.526505 9 8 0 -0.258126 -1.244588 0.470195 10 6 0 -3.676107 0.186641 -2.207852 11 6 0 -3.666227 1.716429 -2.202515 12 6 0 -2.309252 2.308125 -2.020979 13 6 0 -1.193365 1.638099 -2.494013 14 6 0 -1.203572 0.228689 -2.498620 15 6 0 -2.328974 -0.427122 -2.029313 16 1 0 -4.350213 -0.176025 -1.392648 17 1 0 -4.070641 2.090349 -3.180450 18 1 0 -2.273999 3.391923 -1.824376 19 1 0 -0.252995 2.176587 -2.698471 20 1 0 -0.271196 -0.322318 -2.706171 21 1 0 -2.310384 -1.512283 -1.838210 22 1 0 -4.344670 2.083002 -1.389977 23 1 0 -4.089208 -0.177218 -3.185981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486034 0.000000 3 C 2.319354 1.396019 0.000000 4 C 2.272917 2.320355 1.486298 0.000000 5 O 1.407926 2.356507 2.355992 1.407740 0.000000 6 H 2.263472 1.094558 2.223652 3.350434 3.360187 7 H 3.349842 2.222706 1.093628 2.264329 3.360561 8 O 3.398672 3.526122 2.499778 1.218543 2.229940 9 O 1.218511 2.499457 3.525221 3.398510 2.229849 10 C 3.872487 2.699891 3.082179 4.312629 4.656999 11 C 4.283024 3.057485 2.699618 3.872162 4.639835 12 C 3.762391 2.919198 2.198260 2.855360 3.706491 13 C 3.424536 3.072801 2.768632 2.973183 3.348232 14 C 2.941221 2.747812 3.115813 3.488441 3.371551 15 C 2.859822 2.201171 2.965074 3.822084 3.746428 16 H 3.948550 2.622283 3.170796 4.557122 4.889066 17 H 5.327630 4.158770 3.770825 4.835225 5.631818 18 H 4.437253 3.653552 2.574261 2.957981 4.083112 19 H 3.922078 3.885425 3.441600 3.177102 3.492265 20 H 3.150470 3.426426 3.932501 3.999345 3.531499 21 H 2.994948 2.598357 3.704139 4.507843 4.147746 22 H 4.540859 3.157894 2.615983 3.940541 4.875239 23 H 4.840857 3.774588 4.183473 5.360601 5.654423 6 7 8 9 10 6 H 0.000000 7 H 2.682985 0.000000 8 O 4.539508 2.954111 0.000000 9 O 2.952521 4.538743 4.428502 0.000000 10 C 2.566851 3.286326 5.282390 4.571974 0.000000 11 C 3.265017 2.581399 4.580295 5.246537 1.529829 12 C 3.590492 2.401761 3.364756 4.799462 2.530595 13 C 3.875197 3.400721 3.510331 4.239232 2.890092 14 C 3.356947 3.921585 4.325643 3.446488 2.489929 15 C 2.369020 3.628309 4.869693 3.347268 1.491090 16 H 2.067563 3.217956 5.606335 4.621383 1.118259 17 H 4.325820 3.570591 5.404426 6.243739 2.173869 18 H 4.373893 2.486516 3.081389 5.552120 3.519488 19 H 4.802589 4.095856 3.378724 4.663144 3.989773 20 H 4.051781 4.851349 4.768738 3.307575 3.478618 21 H 2.464165 4.408693 5.631326 3.100348 2.210922 22 H 3.213889 2.070949 4.615284 5.588643 2.170733 23 H 3.560029 4.344687 6.283993 5.402229 1.122399 11 12 13 14 15 11 C 0.000000 12 C 1.491456 0.000000 13 C 2.491216 1.384883 0.000000 14 C 2.892355 2.403065 1.409455 0.000000 15 C 2.532401 2.735330 2.402227 1.384510 0.000000 16 H 2.169125 3.275869 3.803911 3.359809 2.133963 17 H 1.122374 2.119974 2.992397 3.485793 3.270501 18 H 2.211011 1.102050 2.166121 3.406826 3.824934 19 H 3.479637 2.168984 1.102755 2.176659 3.396581 20 H 3.992042 3.397410 2.176843 1.102729 2.168772 21 H 3.520740 3.824777 3.406276 2.166139 1.102017 22 H 1.120213 2.142841 3.368613 3.812356 3.282149 23 H 2.175320 3.271452 3.487134 2.994014 2.121027 16 17 18 19 20 16 H 0.000000 17 H 2.900146 0.000000 18 H 4.150579 2.600183 0.000000 19 H 4.901750 3.848917 2.515063 0.000000 20 H 4.287788 4.525669 4.310959 2.498983 0.000000 21 H 2.478913 4.228365 4.904360 4.310529 2.515484 22 H 2.259035 1.811336 2.487902 4.296827 4.910307 23 H 1.812227 2.267650 4.229387 4.527095 3.850777 21 22 23 21 H 0.000000 22 H 4.155154 0.000000 23 H 2.600595 2.898186 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 1.447361 1.154559 -0.268349 2 6 0 0.270937 0.678915 -1.041709 3 6 0 0.310596 -0.716520 -1.034007 4 6 0 1.512044 -1.117405 -0.256256 5 8 0 2.155648 0.040276 0.220484 6 1 0 -0.216195 1.305045 -1.795844 7 1 0 -0.145583 -1.376943 -1.776814 8 8 0 1.991369 -2.180229 0.098004 9 8 0 1.868061 2.246477 0.071497 10 6 0 -2.386739 0.699721 -0.566597 11 6 0 -2.339516 -0.828984 -0.531818 12 6 0 -1.266678 -1.377362 0.347239 13 6 0 -0.866732 -0.674490 1.471478 14 6 0 -0.910767 0.733889 1.438417 15 6 0 -1.351633 1.355887 0.282726 16 1 0 -2.259917 1.044039 -1.622942 17 1 0 -3.320988 -1.218812 -0.151724 18 1 0 -1.073077 -2.458828 0.260842 19 1 0 -0.361463 -1.184065 2.308798 20 1 0 -0.439266 1.313010 2.249784 21 1 0 -1.225288 2.441769 0.143666 22 1 0 -2.200163 -1.213689 -1.574631 23 1 0 -3.391923 1.047035 -0.207767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2465398 0.8592513 0.6550575 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 468.6046623617 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) = -0.505809943177E-01 A.U. after 15 cycles Convg = 0.8140D-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 0.002479575 -0.000781959 -0.008284853 2 6 -0.003484803 0.001263853 0.012387309 3 6 -0.002434473 -0.003569483 0.009294264 4 6 0.002250218 0.000947612 -0.009014166 5 8 -0.000164045 -0.000131048 0.005023497 6 1 0.002367636 -0.000713074 0.001101079 7 1 0.002158491 0.001270258 0.000279942 8 8 0.000891245 0.004487256 0.003617785 9 8 0.001188939 -0.004734890 0.003434004 10 6 0.003213050 0.005048186 0.001256868 11 6 0.002930306 -0.005240603 0.000947365 12 6 0.000612724 -0.000677230 -0.011077770 13 6 -0.001221206 0.001065523 0.003007448 14 6 -0.000812915 -0.000466426 0.003306268 15 6 0.001238649 0.002129341 -0.012257693 16 1 -0.004752081 -0.001795799 -0.000603939 17 1 -0.001075270 0.000650296 -0.000809625 18 1 0.000500724 -0.000166620 -0.000351923 19 1 -0.001194060 -0.000684070 0.000268260 20 1 -0.001098681 0.000694340 0.000302095 21 1 0.000582633 0.000361773 0.000133681 22 1 -0.003131055 0.001551195 -0.001291305 23 1 -0.001045601 -0.000508430 -0.000668592 ------------------------------------------------------------------- Cartesian Forces: Max 0.012387309 RMS 0.003749126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007239476 RMS 0.001855190 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= -3.61D-03 DEPred=-4.88D-03 R= 7.40D-01 SS= 1.41D+00 RLast= 7.02D-01 DXNew= 2.4000D+00 2.1058D+00 Trust test= 7.40D-01 RLast= 7.02D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00989 0.00994 0.01187 0.01543 Eigenvalues --- 0.01588 0.01738 0.01820 0.02024 0.02145 Eigenvalues --- 0.02162 0.02269 0.02361 0.02679 0.03460 Eigenvalues --- 0.03904 0.03958 0.05513 0.05849 0.06275 Eigenvalues --- 0.07162 0.07493 0.07528 0.08361 0.09676 Eigenvalues --- 0.11346 0.13914 0.14558 0.14959 0.15695 Eigenvalues --- 0.15820 0.16326 0.19873 0.20048 0.21838 Eigenvalues --- 0.24663 0.24928 0.25040 0.27981 0.29556 Eigenvalues --- 0.31009 0.31058 0.31124 0.31638 0.32442 Eigenvalues --- 0.32929 0.33307 0.33560 0.33564 0.33686 Eigenvalues --- 0.33817 0.34084 0.37454 0.39676 0.42986 Eigenvalues --- 0.45499 0.49019 0.51770 0.63309 0.96949 Eigenvalues --- 1.022161000.000001000.000001000.000001000.00000 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=-2.90825052D-03 EMin= 4.08154906D-03 Quartic linear search produced a step of -0.14379. Iteration 1 RMS(Cart)= 0.06206945 RMS(Int)= 0.00146505 Iteration 2 RMS(Cart)= 0.00219290 RMS(Int)= 0.00030261 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00030261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030261 Iteration 1 RMS(Cart)= 0.00007515 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00002963 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003021 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80820 0.00339 0.00138 0.00153 0.00285 2.81104 R2 2.66059 0.00300 0.00169 -0.00023 0.00142 2.66201 R3 2.30265 0.00495 0.00083 0.00248 0.00331 2.30596 R4 2.63809 0.00233 0.00065 -0.00127 -0.00033 2.63777 R5 2.06841 -0.00072 -0.00023 -0.00634 -0.00631 2.06211 R6 4.15961 0.00612 0.00000 0.00000 0.00000 4.15961 R7 2.80870 0.00278 0.00135 0.00114 0.00256 2.81125 R8 2.06666 0.00107 0.00010 0.00027 0.00039 2.06704 R9 4.15411 0.00724 0.00000 0.00000 0.00000 4.15411 R10 2.66024 0.00307 0.00172 0.00023 0.00199 2.66223 R11 2.30271 0.00470 0.00082 0.00229 0.00311 2.30583 R12 3.90713 0.00418 -0.04607 0.16712 0.12103 4.02816 R13 3.91353 0.00271 -0.04641 0.15585 0.10924 4.02276 R14 2.89096 -0.00349 -0.00189 -0.00891 -0.01103 2.87993 R15 2.81775 -0.00068 -0.00049 0.00400 0.00350 2.82125 R16 2.11320 0.00456 0.00483 0.00379 0.00845 2.12165 R17 2.12103 0.00113 -0.00143 0.00730 0.00586 2.12689 R18 2.81844 -0.00121 -0.00060 0.00288 0.00233 2.82078 R19 2.12098 0.00131 -0.00142 0.00766 0.00624 2.12722 R20 2.11690 0.00101 0.00409 -0.00715 -0.00318 2.11371 R21 2.61705 -0.00463 -0.00314 -0.00206 -0.00516 2.61189 R22 2.08257 -0.00021 0.00063 -0.00272 -0.00209 2.08048 R23 2.66348 -0.00275 0.00084 -0.00938 -0.00859 2.65489 R24 2.08390 -0.00140 -0.00074 -0.00305 -0.00379 2.08012 R25 2.61634 -0.00392 -0.00304 -0.00054 -0.00365 2.61269 R26 2.08386 -0.00133 -0.00073 -0.00292 -0.00365 2.08021 R27 2.08251 -0.00032 0.00063 -0.00296 -0.00234 2.08017 A1 1.90247 -0.00147 -0.00082 -0.00262 -0.00410 1.89837 A2 2.35363 0.00043 -0.00021 0.00327 0.00247 2.35611 A3 2.02493 0.00124 0.00092 0.00332 0.00365 2.02859 A4 1.86981 0.00052 0.00056 0.00279 0.00321 1.87303 A5 2.12679 -0.00070 0.00121 -0.00477 -0.00385 2.12294 A6 2.19968 0.00068 -0.00084 0.01083 0.01021 2.20989 A7 1.87073 0.00075 0.00035 -0.00067 -0.00027 1.87046 A8 2.19942 0.00004 -0.00076 0.00917 0.00837 2.20779 A9 2.12907 -0.00079 0.00063 -0.01368 -0.01312 2.11595 A10 1.90178 -0.00136 -0.00069 -0.00041 -0.00200 1.89978 A11 2.35372 0.00028 -0.00027 0.00250 0.00111 2.35482 A12 2.02526 0.00132 0.00088 0.00319 0.00295 2.02822 A13 1.87892 0.00169 0.00073 0.00331 0.00410 1.88302 A14 1.88608 -0.00055 0.01344 -0.05059 -0.03784 1.84824 A15 1.87540 0.00270 0.01462 -0.02758 -0.01343 1.86196 A16 1.98817 -0.00195 -0.00089 -0.00198 -0.00297 1.98520 A17 1.90250 0.00102 -0.00254 0.01501 0.01169 1.91419 A18 1.90666 -0.00018 0.00467 -0.02098 -0.01595 1.89071 A19 1.90058 0.00111 -0.00321 0.02554 0.02253 1.92311 A20 1.87908 0.00080 0.00224 -0.00697 -0.00504 1.87404 A21 1.88419 -0.00077 -0.00039 -0.01154 -0.01161 1.87258 A22 1.98560 -0.00008 -0.00041 0.00494 0.00442 1.99002 A23 1.90474 -0.00003 0.00501 -0.01401 -0.00879 1.89595 A24 1.90270 0.00150 -0.00260 0.01177 0.00914 1.91184 A25 1.87729 0.00014 0.00251 -0.00141 0.00129 1.87857 A26 1.91019 -0.00109 -0.00484 -0.00304 -0.00786 1.90234 A27 1.88048 -0.00048 0.00024 0.00131 0.00155 1.88203 A28 2.09393 0.00209 0.00361 0.00471 0.00820 2.10213 A29 2.02748 -0.00028 -0.00314 0.00865 0.00545 2.03293 A30 2.10710 -0.00152 -0.00113 -0.00544 -0.00667 2.10043 A31 2.07040 -0.00063 -0.00085 0.00142 0.00050 2.07090 A32 2.11086 0.00027 0.00102 -0.00224 -0.00123 2.10963 A33 2.08733 0.00043 -0.00059 0.00395 0.00334 2.09066 A34 2.06967 -0.00052 -0.00071 0.00385 0.00293 2.07261 A35 2.08766 0.00028 -0.00066 0.00290 0.00224 2.08990 A36 2.11110 0.00029 0.00099 -0.00298 -0.00198 2.10911 A37 2.09303 0.00274 0.00380 0.00702 0.01079 2.10381 A38 2.02787 -0.00061 -0.00317 0.00849 0.00516 2.03303 A39 2.10773 -0.00164 -0.00118 -0.00638 -0.00771 2.10002 A40 1.80284 0.00224 0.00627 -0.00702 -0.00182 1.80102 A41 1.81457 -0.00132 0.00418 -0.04560 -0.04214 1.77243 D1 -0.02608 0.00164 0.00534 0.02774 0.03312 0.00704 D2 -2.75554 0.00030 0.00346 0.00497 0.00835 -2.74719 D3 -3.09184 -0.00191 -0.01817 -0.04246 -0.06061 3.13074 D4 0.46188 -0.00325 -0.02005 -0.06523 -0.08538 0.37650 D5 0.04256 -0.00257 -0.00869 -0.04738 -0.05610 -0.01354 D6 3.12435 0.00022 0.00990 0.00803 0.01781 -3.14102 D7 -0.00031 -0.00005 0.00003 0.00236 0.00230 0.00199 D8 -2.71526 0.00014 -0.00071 0.01876 0.01803 -2.69724 D9 2.70705 0.00094 0.00263 0.02149 0.02426 2.73130 D10 -0.00791 0.00114 0.00190 0.03789 0.03999 0.03208 D11 -2.43801 -0.00025 -0.01364 0.06424 0.05021 -2.38780 D12 1.19667 -0.00172 -0.01635 0.04002 0.02310 1.21977 D13 0.02660 -0.00156 -0.00539 -0.03172 -0.03700 -0.01040 D14 3.08753 0.00249 0.01895 0.05599 0.07494 -3.12071 D15 2.76254 -0.00151 -0.00510 -0.04068 -0.04555 2.71698 D16 -0.45971 0.00253 0.01924 0.04704 0.06638 -0.39333 D17 -1.19554 0.00051 0.01645 -0.03680 -0.02029 -1.21583 D18 2.43094 0.00035 0.01574 -0.02219 -0.00641 2.42452 D19 -0.04273 0.00253 0.00870 0.04877 0.05751 0.01478 D20 -3.12072 -0.00063 -0.01054 -0.02041 -0.03078 3.13168 D21 0.41199 -0.00365 0.00744 -0.09002 -0.08294 0.32905 D22 -0.37869 -0.00272 -0.01413 -0.04199 -0.05585 -0.43454 D23 0.00108 -0.00056 -0.00011 0.00092 0.00068 0.00176 D24 2.09747 -0.00046 0.00655 -0.00759 -0.00105 2.09642 D25 -2.13605 -0.00020 0.00816 -0.00728 0.00097 -2.13509 D26 2.12741 0.00029 -0.00656 0.04352 0.03668 2.16408 D27 -2.05938 0.00039 0.00010 0.03501 0.03495 -2.02443 D28 -0.00972 0.00065 0.00171 0.03532 0.03696 0.02724 D29 -2.10067 -0.00016 -0.00586 0.02624 0.02024 -2.08043 D30 -0.00428 -0.00005 0.00079 0.01773 0.01851 0.01423 D31 2.04538 0.00020 0.00241 0.01805 0.02053 2.06591 D32 -0.53912 0.00169 0.00418 0.01944 0.02350 -0.51562 D33 2.94849 0.00056 0.00613 -0.00714 -0.00130 2.94718 D34 -2.66651 0.00089 0.01024 -0.01732 -0.00660 -2.67311 D35 0.82110 -0.00024 0.01219 -0.04390 -0.03140 0.78969 D36 1.57803 0.00078 0.01121 -0.01342 -0.00200 1.57603 D37 -1.21755 -0.00035 0.01316 -0.03999 -0.02680 -1.24435 D38 -1.59541 -0.00031 -0.00167 -0.00150 -0.00239 -1.59780 D39 0.58316 -0.00134 -0.00635 0.02268 0.01724 0.60040 D40 2.61854 -0.00023 -0.00561 0.02178 0.01682 2.63535 D41 0.53719 -0.00086 -0.00390 -0.01891 -0.02260 0.51459 D42 -2.95094 -0.00030 -0.00616 0.00417 -0.00178 -2.95272 D43 -1.57463 -0.00086 -0.01186 -0.00335 -0.01519 -1.58982 D44 1.22042 -0.00031 -0.01412 0.01973 0.00563 1.22606 D45 2.67019 0.00021 -0.01092 -0.00250 -0.01356 2.65663 D46 -0.81795 0.00077 -0.01318 0.02058 0.00727 -0.81068 D47 1.60190 -0.00122 0.00134 -0.00201 -0.00099 1.60090 D48 -0.57998 -0.00140 0.00652 -0.01408 -0.00740 -0.58737 D49 -2.61633 -0.00071 0.00600 -0.01150 -0.00558 -2.62191 D50 -0.56294 0.00129 0.00420 0.01760 0.02166 -0.54128 D51 2.76216 0.00081 0.00675 -0.00234 0.00430 2.76646 D52 2.94117 0.00041 0.00691 -0.00949 -0.00255 2.93862 D53 -0.01692 -0.00007 0.00946 -0.02942 -0.01991 -0.03682 D54 -0.00049 0.00006 0.00023 0.00432 0.00447 0.00399 D55 -2.96016 -0.00031 0.00238 -0.01841 -0.01602 -2.97618 D56 2.96012 0.00052 -0.00209 0.02332 0.02116 2.98128 D57 0.00045 0.00016 0.00006 0.00059 0.00066 0.00111 D58 0.56370 -0.00124 -0.00450 -0.02198 -0.02634 0.53736 D59 -2.93993 0.00021 -0.00688 0.00896 0.00218 -2.93775 D60 -2.76236 -0.00087 -0.00688 0.00171 -0.00515 -2.76750 D61 0.01720 0.00057 -0.00925 0.03265 0.02337 0.04057 Item Value Threshold Converged? Maximum Force 0.004953 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.221003 0.001800 NO RMS Displacement 0.063128 0.001200 NO Predicted change in Energy=-1.729232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853461 -0.229618 0.401830 2 6 0 -2.232025 0.236794 0.093940 3 6 0 -2.197127 1.631266 0.042798 4 6 0 -0.794728 2.045775 0.315864 5 8 0 -0.015048 0.893957 0.539712 6 1 0 -3.105328 -0.385453 0.296204 7 1 0 -3.035067 2.310174 0.225583 8 8 0 -0.215128 3.115425 0.409556 9 8 0 -0.327722 -1.318357 0.567001 10 6 0 -3.666228 0.186618 -2.204726 11 6 0 -3.691629 1.710378 -2.212781 12 6 0 -2.351013 2.341377 -2.031910 13 6 0 -1.208739 1.695623 -2.466137 14 6 0 -1.183356 0.290990 -2.454813 15 6 0 -2.302675 -0.390857 -2.014664 16 1 0 -4.363889 -0.198899 -1.414053 17 1 0 -4.101486 2.057975 -3.201893 18 1 0 -2.340219 3.426624 -1.846975 19 1 0 -0.283727 2.257644 -2.666482 20 1 0 -0.237930 -0.239676 -2.645402 21 1 0 -2.251139 -1.471625 -1.812174 22 1 0 -4.378105 2.077353 -1.409545 23 1 0 -4.050725 -0.179045 -3.197303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487540 0.000000 3 C 2.323194 1.395846 0.000000 4 C 2.277773 2.321096 1.487651 0.000000 5 O 1.408676 2.354902 2.356272 1.408791 0.000000 6 H 2.259723 1.091220 2.226253 3.354121 3.353509 7 H 3.352761 2.227355 1.093833 2.257693 3.350353 8 O 3.405413 3.529023 2.503109 1.220190 2.234254 9 O 1.220261 2.503727 3.531251 3.405664 2.234467 10 C 3.857337 2.709857 3.049038 4.249159 4.622054 11 C 4.319140 3.102073 2.706923 3.859867 4.664762 12 C 3.843926 2.993772 2.198262 2.832217 3.763642 13 C 3.472464 3.119182 2.697371 2.834350 3.332071 14 C 2.922374 2.756590 3.010338 3.302568 3.270427 15 C 2.822351 2.201170 2.886741 3.693567 3.661806 16 H 3.952402 2.647398 3.188539 4.557421 4.891212 17 H 5.363727 4.204058 3.786382 4.827983 5.661584 18 H 4.542650 3.735488 2.610561 2.995523 4.185343 19 H 3.990690 3.936957 3.375448 3.033216 3.494497 20 H 3.108794 3.421613 3.816451 3.781852 3.388178 21 H 2.897914 2.559753 3.615491 4.361397 4.015900 22 H 4.585446 3.202153 2.658000 3.977264 4.923038 23 H 4.814438 3.783236 4.148652 5.281447 5.603865 6 7 8 9 10 6 H 0.000000 7 H 2.697467 0.000000 8 O 4.541173 2.938423 0.000000 9 O 2.942573 4.540101 4.438004 0.000000 10 C 2.626123 3.288503 5.227090 4.592716 0.000000 11 C 3.321334 2.595466 4.575681 5.311901 1.523993 12 C 3.663974 2.359063 3.334953 4.923586 2.530344 13 C 3.944421 3.310363 3.357485 4.365798 2.895632 14 C 3.423397 3.832813 4.137572 3.528946 2.497617 15 C 2.446301 3.584783 4.746441 3.380190 1.492943 16 H 2.131608 3.278661 5.614491 4.633401 1.122728 17 H 4.381707 3.598395 5.409671 6.312327 2.164664 18 H 4.439655 2.454541 3.115250 5.691420 3.519080 19 H 4.870822 3.992076 3.194135 4.821320 3.992954 20 H 4.110507 4.750606 4.537619 3.389859 3.482692 21 H 2.520846 4.366807 5.488392 3.063250 2.215027 22 H 3.254989 2.128755 4.660160 5.642976 2.171166 23 H 3.625047 4.352461 6.210858 5.415604 1.125503 11 12 13 14 15 11 C 0.000000 12 C 1.492690 0.000000 13 C 2.495827 1.382151 0.000000 14 C 2.892175 2.397156 1.404909 0.000000 15 C 2.526585 2.732716 2.398734 1.382578 0.000000 16 H 2.176061 3.299457 3.827671 3.382154 2.155501 17 H 1.125678 2.124460 3.006763 3.492256 3.262210 18 H 2.214863 1.100944 2.158696 3.397057 3.821346 19 H 3.481256 2.164109 1.100751 2.172986 3.393461 20 H 3.989725 3.391656 2.172554 1.100800 2.164222 21 H 3.515771 3.820634 3.397901 2.158693 1.100781 22 H 1.118529 2.136855 3.362586 3.806587 3.281103 23 H 2.160591 3.255716 3.482222 2.999005 2.121127 16 17 18 19 20 16 H 0.000000 17 H 2.891144 0.000000 18 H 4.174575 2.609802 0.000000 19 H 4.924521 3.860288 2.503450 0.000000 20 H 4.305974 4.529454 4.301030 2.497830 0.000000 21 H 2.498408 4.220567 4.899182 4.302093 2.502994 22 H 2.276301 1.813672 2.482913 4.286762 4.902756 23 H 1.810648 2.237601 4.213082 4.517688 3.853008 21 22 23 21 H 0.000000 22 H 4.157083 0.000000 23 H 2.613016 2.897342 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 1.532728 1.092599 -0.231680 2 6 0 0.331020 0.743308 -1.035837 3 6 0 0.233500 -0.649010 -1.053891 4 6 0 1.373021 -1.179414 -0.258111 5 8 0 2.142480 -0.097129 0.212299 6 1 0 -0.087964 1.434687 -1.768782 7 1 0 -0.254180 -1.257143 -1.821233 8 8 0 1.775576 -2.293781 0.033437 9 8 0 2.080797 2.133311 0.093244 10 6 0 -2.313389 0.922982 -0.471799 11 6 0 -2.429303 -0.593399 -0.570341 12 6 0 -1.412059 -1.333995 0.232688 13 6 0 -0.897709 -0.782871 1.391156 14 6 0 -0.786687 0.614778 1.480707 15 6 0 -1.200267 1.384761 0.409447 16 1 0 -2.201203 1.361092 -1.499414 17 1 0 -3.446578 -0.901150 -0.199410 18 1 0 -1.337174 -2.417290 0.051187 19 1 0 -0.437998 -1.418518 2.163342 20 1 0 -0.239468 1.066325 2.322382 21 1 0 -0.953011 2.456578 0.367125 22 1 0 -2.346056 -0.906178 -1.641017 23 1 0 -3.272328 1.323956 -0.040045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523464 0.8662937 0.6571714 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 469.2364684773 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) = -0.512425755862E-01 A.U. after 16 cycles Convg = 0.3037D-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 0.000849503 -0.001307576 0.000748953 2 6 0.000990545 0.006114515 0.005114378 3 6 -0.001848976 -0.000900023 0.013582530 4 6 0.001457528 0.001491306 0.002769487 5 8 0.001567338 0.000108316 -0.000944621 6 1 0.000568334 -0.001508995 -0.001027005 7 1 0.001127419 0.000262222 0.000691282 8 8 0.000288428 0.000603215 -0.000309296 9 8 -0.000303060 -0.000170641 -0.000095908 10 6 0.003151152 0.000629877 -0.000850157 11 6 0.003875406 -0.000268185 0.000108567 12 6 -0.001443446 -0.002231491 -0.011453537 13 6 -0.001044675 0.004055537 0.000405464 14 6 -0.001829185 -0.005732235 -0.000372548 15 6 -0.002343373 -0.000995590 -0.008198544 16 1 -0.000366850 -0.000602942 -0.001585661 17 1 -0.000350519 0.001083668 0.000924873 18 1 -0.000313450 0.000449033 0.000290276 19 1 0.000463555 0.000050669 0.000522270 20 1 0.000269220 0.000016982 0.000408184 21 1 -0.000471230 -0.001061078 -0.000896698 22 1 -0.003845938 0.001373731 -0.000267861 23 1 -0.000447726 -0.001460316 0.000435571 ------------------------------------------------------------------- Cartesian Forces: Max 0.013582530 RMS 0.002942943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010595259 RMS 0.002238918 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= -6.62D-04 DEPred=-1.73D-03 R= 3.83D-01 Trust test= 3.83D-01 RLast= 3.07D-01 DXMaxT set to 2.11D+00 ITU= 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00980 0.01027 0.01128 0.01524 Eigenvalues --- 0.01577 0.01662 0.01863 0.02017 0.02051 Eigenvalues --- 0.02133 0.02154 0.02313 0.02615 0.03564 Eigenvalues --- 0.03904 0.04571 0.05516 0.05917 0.06219 Eigenvalues --- 0.06975 0.07196 0.07641 0.08325 0.11469 Eigenvalues --- 0.12745 0.14772 0.15086 0.15755 0.15847 Eigenvalues --- 0.16253 0.17962 0.19675 0.20330 0.22246 Eigenvalues --- 0.24719 0.24998 0.25045 0.28065 0.30742 Eigenvalues --- 0.30929 0.31023 0.31182 0.31909 0.32162 Eigenvalues --- 0.32849 0.33503 0.33561 0.33685 0.33725 Eigenvalues --- 0.33825 0.34088 0.39147 0.39927 0.43007 Eigenvalues --- 0.45553 0.49033 0.51953 0.62035 0.96956 Eigenvalues --- 1.010741000.000001000.000001000.000001000.00000 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=-2.45629896D-03 EMin= 4.36761226D-03 Quartic linear search produced a step of -0.36779. Iteration 1 RMS(Cart)= 0.08717942 RMS(Int)= 0.00247464 Iteration 2 RMS(Cart)= 0.00377692 RMS(Int)= 0.00051427 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.00051424 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00051424 Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 0.00139 -0.00105 0.00957 0.00857 2.81961 R2 2.66201 0.00147 -0.00052 0.00754 0.00719 2.66920 R3 2.30596 0.00001 -0.00122 0.00556 0.00434 2.31030 R4 2.63777 0.00025 0.00012 0.00711 0.00743 2.64520 R5 2.06211 0.00312 0.00232 0.00458 0.00698 2.06909 R6 4.15961 0.01060 0.00000 0.00000 0.00000 4.15961 R7 2.81125 0.00296 -0.00094 0.00997 0.00890 2.82015 R8 2.06704 -0.00146 -0.00014 -0.00237 -0.00221 2.06483 R9 4.15411 0.00808 0.00000 0.00000 0.00000 4.15411 R10 2.66223 0.00126 -0.00073 0.00701 0.00635 2.66858 R11 2.30583 0.00064 -0.00114 0.00571 0.00457 2.31039 R12 4.02816 0.00041 -0.04451 0.11458 0.06988 4.09803 R13 4.02276 0.00409 -0.04018 0.12503 0.08482 4.10759 R14 2.87993 0.00096 0.00406 -0.01504 -0.01119 2.86874 R15 2.82125 -0.00364 -0.00129 -0.00495 -0.00615 2.81510 R16 2.12165 -0.00324 -0.00311 -0.00050 -0.00369 2.11796 R17 2.12689 0.00024 -0.00216 0.00584 0.00368 2.13057 R18 2.82078 -0.00285 -0.00086 -0.00453 -0.00535 2.81543 R19 2.12722 -0.00035 -0.00230 0.00517 0.00288 2.13010 R20 2.11371 0.00501 0.00117 0.01009 0.01101 2.12473 R21 2.61189 -0.00085 0.00190 -0.00756 -0.00574 2.60614 R22 2.08048 0.00049 0.00077 -0.00061 0.00015 2.08064 R23 2.65489 0.00341 0.00316 -0.00733 -0.00431 2.65059 R24 2.08012 0.00032 0.00139 -0.00406 -0.00266 2.07745 R25 2.61269 -0.00267 0.00134 -0.00922 -0.00793 2.60476 R26 2.08021 0.00015 0.00134 -0.00417 -0.00283 2.07738 R27 2.08017 0.00085 0.00086 -0.00026 0.00060 2.08077 A1 1.89837 -0.00007 0.00151 -0.00512 -0.00416 1.89421 A2 2.35611 -0.00037 -0.00091 -0.00037 -0.00214 2.35397 A3 2.02859 0.00044 -0.00134 0.00374 0.00155 2.03013 A4 1.87303 0.00056 -0.00118 0.00039 -0.00048 1.87255 A5 2.12294 -0.00013 0.00142 -0.01188 -0.01014 2.11280 A6 2.20989 -0.00095 -0.00375 0.00956 0.00532 2.21522 A7 1.87046 -0.00031 0.00010 0.00348 0.00345 1.87392 A8 2.20779 0.00116 -0.00308 0.01241 0.00900 2.21680 A9 2.11595 -0.00008 0.00483 -0.00298 0.00181 2.11775 A10 1.89978 -0.00017 0.00073 -0.00707 -0.00642 1.89335 A11 2.35482 -0.00002 -0.00041 0.00045 0.00005 2.35487 A12 2.02822 0.00023 -0.00109 0.00404 0.00296 2.03117 A13 1.88302 0.00000 -0.00151 0.00736 0.00618 1.88919 A14 1.84824 0.00659 0.01392 0.01438 0.02613 1.87437 A15 1.86196 -0.00181 0.00494 -0.00823 -0.00502 1.85695 A16 1.98520 0.00214 0.00109 0.00143 0.00233 1.98752 A17 1.91419 0.00118 -0.00430 0.01164 0.00688 1.92108 A18 1.89071 0.00104 0.00587 0.00318 0.00956 1.90027 A19 1.92311 -0.00309 -0.00829 -0.01719 -0.02525 1.89785 A20 1.87404 -0.00101 0.00185 0.00425 0.00589 1.87993 A21 1.87258 -0.00038 0.00427 -0.00345 0.00089 1.87347 A22 1.99002 -0.00221 -0.00162 -0.00488 -0.00670 1.98332 A23 1.89595 0.00062 0.00323 -0.00459 -0.00078 1.89517 A24 1.91184 -0.00008 -0.00336 0.01651 0.01249 1.92433 A25 1.87857 0.00047 -0.00047 -0.00172 -0.00246 1.87612 A26 1.90234 0.00226 0.00289 0.01096 0.01395 1.91629 A27 1.88203 -0.00103 -0.00057 -0.01776 -0.01795 1.86408 A28 2.10213 0.00166 -0.00302 0.02009 0.01720 2.11933 A29 2.03293 -0.00115 -0.00201 -0.00068 -0.00285 2.03007 A30 2.10043 -0.00026 0.00245 -0.01117 -0.00877 2.09166 A31 2.07090 -0.00057 -0.00018 -0.00128 -0.00170 2.06920 A32 2.10963 0.00038 0.00045 0.00004 0.00062 2.11025 A33 2.09066 0.00014 -0.00123 0.00342 0.00229 2.09295 A34 2.07261 -0.00097 -0.00108 -0.00412 -0.00539 2.06722 A35 2.08990 0.00050 -0.00082 0.00441 0.00367 2.09357 A36 2.10911 0.00045 0.00073 0.00101 0.00189 2.11100 A37 2.10381 0.00013 -0.00397 0.01869 0.01482 2.11863 A38 2.03303 -0.00039 -0.00190 -0.00091 -0.00293 2.03010 A39 2.10002 0.00006 0.00284 -0.01024 -0.00739 2.09263 A40 1.80102 -0.00359 0.00067 -0.04665 -0.04738 1.75365 A41 1.77243 0.00566 0.01550 -0.00465 0.00891 1.78135 D1 0.00704 -0.00035 -0.01218 0.03911 0.02686 0.03390 D2 -2.74719 0.00109 -0.00307 0.04093 0.03748 -2.70971 D3 3.13074 -0.00046 0.02229 -0.09170 -0.06926 3.06148 D4 0.37650 0.00098 0.03140 -0.08987 -0.05864 0.31787 D5 -0.01354 0.00048 0.02063 -0.05942 -0.03890 -0.05244 D6 -3.14102 0.00058 -0.00655 0.04372 0.03706 -3.10396 D7 0.00199 0.00008 -0.00084 -0.00385 -0.00464 -0.00265 D8 -2.69724 -0.00160 -0.00663 -0.03273 -0.03982 -2.73706 D9 2.73130 -0.00119 -0.00892 -0.01211 -0.02063 2.71067 D10 0.03208 -0.00288 -0.01471 -0.04100 -0.05582 -0.02374 D11 -2.38780 -0.00127 -0.01847 -0.01594 -0.03510 -2.42290 D12 1.21977 0.00006 -0.00850 -0.01019 -0.01984 1.19993 D13 -0.01040 0.00021 0.01361 -0.03261 -0.01904 -0.02945 D14 -3.12071 -0.00105 -0.02756 0.07779 0.05017 -3.07054 D15 2.71698 0.00218 0.01675 -0.00097 0.01590 2.73288 D16 -0.39333 0.00092 -0.02442 0.10943 0.08512 -0.30821 D17 -1.21583 0.00301 0.00746 -0.00474 0.00403 -1.21180 D18 2.42452 0.00110 0.00236 -0.03953 -0.03631 2.38821 D19 0.01478 -0.00044 -0.02115 0.05707 0.03600 0.05078 D20 3.13168 0.00055 0.01132 -0.03008 -0.01869 3.11299 D21 0.32905 0.00825 0.03050 0.07574 0.10612 0.43517 D22 -0.43454 0.00779 0.02054 0.08388 0.10478 -0.32976 D23 0.00176 0.00135 -0.00025 -0.00529 -0.00550 -0.00374 D24 2.09642 0.00095 0.00039 -0.01390 -0.01345 2.08297 D25 -2.13509 0.00003 -0.00036 -0.02856 -0.02847 -2.16356 D26 2.16408 -0.00023 -0.01349 -0.01783 -0.03162 2.13246 D27 -2.02443 -0.00063 -0.01285 -0.02644 -0.03958 -2.06401 D28 0.02724 -0.00156 -0.01360 -0.04111 -0.05459 -0.02735 D29 -2.08043 0.00056 -0.00744 -0.01373 -0.02115 -2.10158 D30 0.01423 0.00016 -0.00681 -0.02234 -0.02910 -0.01487 D31 2.06591 -0.00077 -0.00755 -0.03700 -0.04412 2.02179 D32 -0.51562 -0.00110 -0.00864 0.03063 0.02174 -0.49388 D33 2.94718 -0.00042 0.00048 0.00739 0.00766 2.95485 D34 -2.67311 -0.00184 0.00243 0.02755 0.03031 -2.64280 D35 0.78969 -0.00116 0.01155 0.00431 0.01624 0.80593 D36 1.57603 0.00082 0.00073 0.03841 0.03933 1.61536 D37 -1.24435 0.00151 0.00986 0.01517 0.02525 -1.21909 D38 -1.59780 0.00244 0.00088 -0.00863 -0.00618 -1.60398 D39 0.60040 0.00384 -0.00634 -0.01067 -0.01608 0.58432 D40 2.63535 0.00079 -0.00618 -0.01671 -0.02186 2.61350 D41 0.51459 -0.00095 0.00831 -0.02547 -0.01689 0.49770 D42 -2.95272 -0.00018 0.00065 -0.00054 0.00043 -2.95229 D43 -1.58982 -0.00067 0.00559 -0.01536 -0.01000 -1.59982 D44 1.22606 0.00010 -0.00207 0.00957 0.00732 1.23338 D45 2.65663 -0.00090 0.00499 0.00078 0.00525 2.66187 D46 -0.81068 -0.00013 -0.00267 0.02571 0.02257 -0.78811 D47 1.60090 0.00133 0.00037 0.00175 0.00072 1.60162 D48 -0.58737 0.00263 0.00272 -0.01069 -0.00917 -0.59654 D49 -2.62191 0.00144 0.00205 -0.00479 -0.00373 -2.62564 D50 -0.54128 0.00012 -0.00797 0.03294 0.02469 -0.51659 D51 2.76646 0.00048 -0.00158 0.01761 0.01597 2.78243 D52 2.93862 -0.00053 0.00094 0.00479 0.00544 2.94406 D53 -0.03682 -0.00018 0.00732 -0.01054 -0.00328 -0.04010 D54 0.00399 -0.00014 -0.00165 -0.00661 -0.00818 -0.00420 D55 -2.97618 -0.00006 0.00589 -0.01569 -0.00954 -2.98572 D56 2.98128 -0.00046 -0.00778 0.00822 0.00028 2.98156 D57 0.00111 -0.00039 -0.00024 -0.00086 -0.00107 0.00004 D58 0.53736 -0.00020 0.00969 -0.02724 -0.01722 0.52013 D59 -2.93775 -0.00100 -0.00080 -0.00113 -0.00164 -2.93939 D60 -2.76750 -0.00028 0.00189 -0.01774 -0.01569 -2.78319 D61 0.04057 -0.00107 -0.00860 0.00838 -0.00011 0.04047 Item Value Threshold Converged? Maximum Force 0.008209 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.339124 0.001800 NO RMS Displacement 0.088568 0.001200 NO Predicted change in Energy=-1.709234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766085 -0.151407 0.299988 2 6 0 -2.173409 0.268762 0.036971 3 6 0 -2.205690 1.667377 0.084004 4 6 0 -0.819929 2.135227 0.380519 5 8 0 0.009112 1.003820 0.544154 6 1 0 -3.009770 -0.414858 0.215868 7 1 0 -3.074160 2.298858 0.286251 8 8 0 -0.301967 3.222893 0.589012 9 8 0 -0.198686 -1.224942 0.442222 10 6 0 -3.711064 0.194828 -2.229383 11 6 0 -3.684416 1.712652 -2.222616 12 6 0 -2.323659 2.285285 -2.022325 13 6 0 -1.191982 1.608140 -2.425722 14 6 0 -1.218141 0.205802 -2.437370 15 6 0 -2.373302 -0.432584 -2.039880 16 1 0 -4.401548 -0.181279 -1.430691 17 1 0 -4.064938 2.083083 -3.216882 18 1 0 -2.273636 3.367375 -1.825261 19 1 0 -0.244249 2.140242 -2.590713 20 1 0 -0.291233 -0.359023 -2.611371 21 1 0 -2.364935 -1.518136 -1.855713 22 1 0 -4.384356 2.110772 -1.437909 23 1 0 -4.118452 -0.158445 -3.219525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492073 0.000000 3 C 2.329611 1.399778 0.000000 4 C 2.288685 2.331014 1.492360 0.000000 5 O 1.412479 2.358166 2.357412 1.412150 0.000000 6 H 2.260665 1.094915 2.235986 3.365330 3.351726 7 H 3.366184 2.234901 1.092663 2.262127 3.354132 8 O 3.418309 3.540330 2.509746 1.222608 2.241219 9 O 1.222559 2.508967 3.538629 3.417673 2.240748 10 C 3.897499 2.739746 3.128309 4.351483 4.710275 11 C 4.284262 3.077936 2.740288 3.893606 4.669005 12 C 3.708995 2.886111 2.198261 2.838553 3.697403 13 C 3.272138 2.970183 2.707368 2.879451 3.260060 14 C 2.797335 2.653086 3.077139 3.438279 3.321517 15 C 2.852576 2.201171 2.991457 3.855510 3.796892 16 H 4.026504 2.705766 3.245554 4.634078 4.975781 17 H 5.314485 4.178182 3.811229 4.845008 5.648724 18 H 4.378495 3.616539 2.557324 2.914948 4.051106 19 H 3.725603 3.758832 3.350368 3.026492 3.344105 20 H 2.957126 3.309141 3.877691 3.930930 3.450346 21 H 3.011863 2.609970 3.733010 4.553553 4.213755 22 H 4.607562 3.233660 2.694329 4.001552 4.945349 23 H 4.860595 3.817128 4.231500 5.394582 5.705518 6 7 8 9 10 6 H 0.000000 7 H 2.715392 0.000000 8 O 4.550238 2.937781 0.000000 9 O 2.934223 4.550807 4.451455 0.000000 10 C 2.615872 3.340809 5.360455 4.635734 0.000000 11 C 3.305699 2.647728 4.650489 5.280259 1.518073 12 C 3.573657 2.427542 3.432992 4.786565 2.517494 13 C 3.791420 3.372608 3.533862 4.151878 2.895130 14 C 3.261108 3.904331 4.370493 3.373184 2.501609 15 C 2.343887 3.655525 4.956210 3.393762 1.489686 16 H 2.168585 3.295592 5.698609 4.718165 1.120774 17 H 4.374570 3.646936 5.472107 6.267374 2.160067 18 H 4.360434 2.498209 3.120428 5.525964 3.506362 19 H 4.696119 4.038623 3.359482 4.530479 3.991742 20 H 3.922606 4.817180 4.803404 3.175344 3.485385 21 H 2.434026 4.434012 5.719255 3.171609 2.210417 22 H 3.317118 2.173642 4.691602 5.672893 2.179586 23 H 3.618957 4.406739 6.364273 5.469038 1.127452 11 12 13 14 15 11 C 0.000000 12 C 1.489860 0.000000 13 C 2.502880 1.379112 0.000000 14 C 2.898143 2.391377 1.402630 0.000000 15 C 2.520803 2.718379 2.389340 1.378381 0.000000 16 H 2.174488 3.278962 3.807023 3.361148 2.132615 17 H 1.127201 2.121297 3.017513 3.498010 3.252006 18 H 2.210498 1.101025 2.150684 3.388849 3.807320 19 H 3.486127 2.160567 1.099342 2.171184 3.384630 20 H 3.994579 3.386753 2.171530 1.099301 2.160330 21 H 3.509080 3.807293 3.387378 2.150680 1.101096 22 H 1.124358 2.149062 3.379300 3.827892 3.297782 23 H 2.164075 3.259814 3.509299 3.025929 2.124209 16 17 18 19 20 16 H 0.000000 17 H 2.903640 0.000000 18 H 4.156518 2.606679 0.000000 19 H 4.900841 3.872082 2.492025 0.000000 20 H 4.280220 4.535568 4.293476 2.499792 0.000000 21 H 2.472979 4.208512 4.886460 4.292000 2.492950 22 H 2.292127 1.807634 2.486812 4.297710 4.922455 23 H 1.811241 2.242169 4.216483 4.548496 3.880424 21 22 23 21 H 0.000000 22 H 4.173919 0.000000 23 H 2.604528 2.897276 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 1.380961 1.179548 -0.237230 2 6 0 0.235128 0.653436 -1.035074 3 6 0 0.323167 -0.743470 -1.018356 4 6 0 1.526753 -1.104362 -0.213201 5 8 0 2.159363 0.086949 0.204829 6 1 0 -0.257492 1.272436 -1.792044 7 1 0 -0.102821 -1.438161 -1.746264 8 8 0 2.096645 -2.149140 0.066859 9 8 0 1.819091 2.293317 0.012192 10 6 0 -2.461042 0.604106 -0.550881 11 6 0 -2.354164 -0.907337 -0.457800 12 6 0 -1.231041 -1.374892 0.402241 13 6 0 -0.767928 -0.615385 1.456103 14 6 0 -0.871604 0.780924 1.372779 15 6 0 -1.427650 1.331388 0.237995 16 1 0 -2.391942 0.929371 -1.621190 17 1 0 -3.309885 -1.308469 -0.014773 18 1 0 -0.995776 -2.449507 0.356320 19 1 0 -0.196072 -1.074842 2.274902 20 1 0 -0.381025 1.413652 2.126072 21 1 0 -1.349839 2.415021 0.058837 22 1 0 -2.259079 -1.354838 -1.484875 23 1 0 -3.472336 0.922587 -0.167472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619708 0.8568372 0.6477896 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 468.6887551946 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) = -0.507878074602E-01 A.U. after 16 cycles Convg = 0.4297D-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 -0.000633432 0.000488649 0.010610279 2 6 0.000410958 0.006085313 0.013112577 3 6 0.003555632 -0.010713680 0.005077166 4 6 -0.001146008 -0.001107814 0.008455244 5 8 0.000223083 0.000042003 -0.005895459 6 1 0.001702291 0.000928869 0.001141933 7 1 0.001233217 0.000175996 -0.000832281 8 8 -0.002023093 -0.005729292 -0.003918007 9 8 -0.001773574 0.005384041 -0.003782463 10 6 0.001712963 -0.003103301 0.000580133 11 6 0.001134817 0.002865412 -0.000424344 12 6 -0.001269100 0.006095746 -0.007811157 13 6 -0.000596559 0.007816848 -0.003365947 14 6 0.000235500 -0.005888642 -0.002240966 15 6 -0.001105949 -0.003268012 -0.010647312 16 1 -0.003028176 -0.000226272 -0.000520960 17 1 0.000158541 0.000954060 0.000879010 18 1 -0.000871347 0.001598862 -0.000942531 19 1 0.001219007 0.000468832 0.000250385 20 1 0.001376893 -0.000591973 0.000319793 21 1 -0.000759017 -0.001095132 0.000046969 22 1 0.000001453 -0.000573525 -0.001512759 23 1 0.000241900 -0.000606989 0.001420699 ------------------------------------------------------------------- Cartesian Forces: Max 0.013112577 RMS 0.003950698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013516441 RMS 0.002855088 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 6 8 7 DE= 4.55D-04 DEPred=-1.71D-03 R=-2.66D-01 Trust test=-2.66D-01 RLast= 3.02D-01 DXMaxT set to 1.05D+00 ITU= -1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56133. Iteration 1 RMS(Cart)= 0.04957359 RMS(Int)= 0.00081341 Iteration 2 RMS(Cart)= 0.00112711 RMS(Int)= 0.00015112 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00015112 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81961 -0.00180 -0.00481 0.00000 -0.00481 2.81480 R2 2.66920 -0.00419 -0.00403 0.00000 -0.00408 2.66512 R3 2.31030 -0.00599 -0.00244 0.00000 -0.00244 2.30786 R4 2.64520 -0.00667 -0.00417 0.00000 -0.00422 2.64097 R5 2.06909 -0.00338 -0.00392 0.00000 -0.00396 2.06513 R6 4.15961 0.01088 0.00000 0.00000 0.00000 4.15961 R7 2.82015 -0.00326 -0.00500 0.00000 -0.00497 2.81518 R8 2.06483 0.00088 0.00124 0.00000 0.00116 2.06600 R9 4.15411 0.01352 0.00000 0.00000 0.00000 4.15411 R10 2.66858 -0.00397 -0.00356 0.00000 -0.00359 2.66499 R11 2.31039 -0.00662 -0.00256 0.00000 -0.00256 2.30783 R12 4.09803 0.00193 -0.03922 0.00000 -0.03917 4.05886 R13 4.10759 -0.00157 -0.04761 0.00000 -0.04759 4.05999 R14 2.86874 0.00432 0.00628 0.00000 0.00633 2.87508 R15 2.81510 0.00056 0.00345 0.00000 0.00343 2.81853 R16 2.11796 0.00416 0.00207 0.00000 0.00211 2.12006 R17 2.13057 -0.00114 -0.00207 0.00000 -0.00207 2.12851 R18 2.81543 0.00008 0.00300 0.00000 0.00299 2.81841 R19 2.13010 -0.00052 -0.00162 0.00000 -0.00162 2.12849 R20 2.12473 -0.00353 -0.00618 0.00000 -0.00611 2.11861 R21 2.60614 0.00118 0.00322 0.00000 0.00325 2.60939 R22 2.08064 0.00136 -0.00009 0.00000 -0.00009 2.08055 R23 2.65059 0.00862 0.00242 0.00000 0.00246 2.65305 R24 2.07745 0.00124 0.00150 0.00000 0.00150 2.07895 R25 2.60476 0.00330 0.00445 0.00000 0.00447 2.60923 R26 2.07738 0.00141 0.00159 0.00000 0.00159 2.07897 R27 2.08077 0.00108 -0.00033 0.00000 -0.00033 2.08044 A1 1.89421 0.00200 0.00234 0.00000 0.00257 1.89678 A2 2.35397 -0.00026 0.00120 0.00000 0.00151 2.35548 A3 2.03013 -0.00134 -0.00087 0.00000 -0.00056 2.02957 A4 1.87255 -0.00101 0.00027 0.00000 0.00019 1.87274 A5 2.11280 -0.00022 0.00569 0.00000 0.00561 2.11841 A6 2.21522 0.00180 -0.00299 0.00000 -0.00284 2.21238 A7 1.87392 -0.00003 -0.00194 0.00000 -0.00192 1.87199 A8 2.21680 -0.00039 -0.00505 0.00000 -0.00494 2.21186 A9 2.11775 -0.00020 -0.00101 0.00000 -0.00102 2.11673 A10 1.89335 0.00198 0.00361 0.00000 0.00375 1.89710 A11 2.35487 -0.00049 -0.00003 0.00000 0.00013 2.35500 A12 2.03117 -0.00124 -0.00166 0.00000 -0.00151 2.02966 A13 1.88919 -0.00278 -0.00347 0.00000 -0.00358 1.88562 A14 1.87437 -0.00364 -0.01467 0.00000 -0.01405 1.86031 A15 1.85695 0.00465 0.00282 0.00000 0.00334 1.86028 A16 1.98752 -0.00105 -0.00131 0.00000 -0.00124 1.98628 A17 1.92108 -0.00189 -0.00386 0.00000 -0.00371 1.91737 A18 1.90027 0.00084 -0.00537 0.00000 -0.00552 1.89475 A19 1.89785 0.00369 0.01418 0.00000 0.01413 1.91199 A20 1.87993 -0.00066 -0.00331 0.00000 -0.00323 1.87670 A21 1.87347 -0.00092 -0.00050 0.00000 -0.00054 1.87293 A22 1.98332 0.00319 0.00376 0.00000 0.00382 1.98714 A23 1.89517 0.00125 0.00044 0.00000 0.00028 1.89545 A24 1.92433 -0.00075 -0.00701 0.00000 -0.00685 1.91748 A25 1.87612 -0.00216 0.00138 0.00000 0.00143 1.87755 A26 1.91629 -0.00142 -0.00783 0.00000 -0.00785 1.90844 A27 1.86408 -0.00030 0.01008 0.00000 0.00998 1.87406 A28 2.11933 -0.00211 -0.00966 0.00000 -0.00968 2.10965 A29 2.03007 0.00013 0.00160 0.00000 0.00165 2.03173 A30 2.09166 0.00148 0.00492 0.00000 0.00495 2.09661 A31 2.06920 -0.00044 0.00095 0.00000 0.00103 2.07023 A32 2.11025 0.00025 -0.00035 0.00000 -0.00038 2.10987 A33 2.09295 0.00013 -0.00129 0.00000 -0.00131 2.09164 A34 2.06722 0.00014 0.00303 0.00000 0.00309 2.07031 A35 2.09357 -0.00028 -0.00206 0.00000 -0.00208 2.09149 A36 2.11100 0.00006 -0.00106 0.00000 -0.00110 2.10991 A37 2.11863 -0.00073 -0.00832 0.00000 -0.00834 2.11029 A38 2.03010 -0.00054 0.00164 0.00000 0.00169 2.03179 A39 2.09263 0.00117 0.00415 0.00000 0.00416 2.09679 A40 1.75365 0.00576 0.02659 0.00000 0.02705 1.78070 A41 1.78135 -0.00335 -0.00500 0.00000 -0.00447 1.77688 D1 0.03390 -0.00152 -0.01508 0.00000 -0.01506 0.01884 D2 -2.70971 -0.00325 -0.02104 0.00000 -0.02095 -2.73066 D3 3.06148 0.00314 0.03888 0.00000 0.03885 3.10033 D4 0.31787 0.00140 0.03291 0.00000 0.03295 0.35082 D5 -0.05244 0.00266 0.02184 0.00000 0.02187 -0.03057 D6 -3.10396 -0.00104 -0.02080 0.00000 -0.02077 -3.12474 D7 -0.00265 -0.00009 0.00260 0.00000 0.00260 -0.00005 D8 -2.73706 0.00154 0.02235 0.00000 0.02248 -2.71458 D9 2.71067 0.00112 0.01158 0.00000 0.01147 2.72214 D10 -0.02374 0.00274 0.03133 0.00000 0.03135 0.00761 D11 -2.42290 0.00009 0.01970 0.00000 0.01991 -2.40298 D12 1.19993 -0.00120 0.01114 0.00000 0.01148 1.21142 D13 -0.02945 0.00167 0.01069 0.00000 0.01069 -0.01876 D14 -3.07054 -0.00165 -0.02816 0.00000 -0.02815 -3.09869 D15 2.73288 0.00010 -0.00892 0.00000 -0.00897 2.72391 D16 -0.30821 -0.00322 -0.04778 0.00000 -0.04781 -0.35602 D17 -1.21180 -0.00168 -0.00226 0.00000 -0.00260 -1.21441 D18 2.38821 0.00012 0.02038 0.00000 0.02017 2.40837 D19 0.05078 -0.00272 -0.02021 0.00000 -0.02023 0.03055 D20 3.11299 -0.00008 0.01049 0.00000 0.01047 3.12346 D21 0.43517 -0.00589 -0.05957 0.00000 -0.05959 0.37559 D22 -0.32976 -0.00970 -0.05882 0.00000 -0.05891 -0.38867 D23 -0.00374 -0.00125 0.00309 0.00000 0.00309 -0.00066 D24 2.08297 -0.00109 0.00755 0.00000 0.00753 2.09050 D25 -2.16356 -0.00115 0.01598 0.00000 0.01586 -2.14770 D26 2.13246 0.00139 0.01775 0.00000 0.01786 2.15032 D27 -2.06401 0.00155 0.02222 0.00000 0.02230 -2.04171 D28 -0.02735 0.00149 0.03065 0.00000 0.03063 0.00328 D29 -2.10158 -0.00032 0.01187 0.00000 0.01188 -2.08970 D30 -0.01487 -0.00016 0.01633 0.00000 0.01632 0.00146 D31 2.02179 -0.00022 0.02476 0.00000 0.02465 2.04644 D32 -0.49388 -0.00002 -0.01220 0.00000 -0.01213 -0.50601 D33 2.95485 0.00009 -0.00430 0.00000 -0.00423 2.95062 D34 -2.64280 0.00039 -0.01701 0.00000 -0.01712 -2.65992 D35 0.80593 0.00050 -0.00911 0.00000 -0.00922 0.79671 D36 1.61536 -0.00009 -0.02208 0.00000 -0.02214 1.59322 D37 -1.21909 0.00002 -0.01418 0.00000 -0.01424 -1.23333 D38 -1.60398 -0.00120 0.00347 0.00000 0.00302 -1.60096 D39 0.58432 -0.00127 0.00903 0.00000 0.00871 0.59303 D40 2.61350 -0.00063 0.01227 0.00000 0.01196 2.62546 D41 0.49770 0.00204 0.00948 0.00000 0.00940 0.50710 D42 -2.95229 0.00055 -0.00024 0.00000 -0.00034 -2.95263 D43 -1.59982 -0.00001 0.00561 0.00000 0.00567 -1.59415 D44 1.23338 -0.00150 -0.00411 0.00000 -0.00406 1.22931 D45 2.66187 0.00229 -0.00295 0.00000 -0.00281 2.65906 D46 -0.78811 0.00080 -0.01267 0.00000 -0.01255 -0.80066 D47 1.60162 -0.00242 -0.00040 0.00000 -0.00002 1.60160 D48 -0.59654 -0.00495 0.00515 0.00000 0.00545 -0.59109 D49 -2.62564 -0.00150 0.00209 0.00000 0.00235 -2.62329 D50 -0.51659 -0.00079 -0.01386 0.00000 -0.01378 -0.53037 D51 2.78243 -0.00040 -0.00897 0.00000 -0.00894 2.77349 D52 2.94406 0.00102 -0.00305 0.00000 -0.00298 2.94107 D53 -0.04010 0.00140 0.00184 0.00000 0.00185 -0.03825 D54 -0.00420 0.00019 0.00459 0.00000 0.00458 0.00038 D55 -2.98572 0.00070 0.00536 0.00000 0.00530 -2.98043 D56 2.98156 -0.00019 -0.00016 0.00000 -0.00012 2.98145 D57 0.00004 0.00033 0.00060 0.00000 0.00060 0.00063 D58 0.52013 0.00076 0.00967 0.00000 0.00958 0.52971 D59 -2.93939 0.00034 0.00092 0.00000 0.00085 -2.93855 D60 -2.78319 0.00021 0.00881 0.00000 0.00877 -2.77443 D61 0.04047 -0.00021 0.00006 0.00000 0.00004 0.04051 Item Value Threshold Converged? Maximum Force 0.009110 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.189809 0.001800 NO RMS Displacement 0.049682 0.001200 NO Predicted change in Energy=-7.083623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814857 -0.196591 0.358089 2 6 0 -2.206261 0.250064 0.069667 3 6 0 -2.200817 1.647572 0.061325 4 6 0 -0.805468 2.085788 0.344640 5 8 0 -0.003924 0.942451 0.542411 6 1 0 -3.063767 -0.399475 0.262130 7 1 0 -3.052455 2.305880 0.252640 8 8 0 -0.252860 3.165307 0.488570 9 8 0 -0.270658 -1.278818 0.513432 10 6 0 -3.686308 0.190100 -2.215961 11 6 0 -3.688673 1.711523 -2.217281 12 6 0 -2.338854 2.316957 -2.027986 13 6 0 -1.201085 1.657404 -2.448892 14 6 0 -1.198523 0.253475 -2.447844 15 6 0 -2.333922 -0.409656 -2.026431 16 1 0 -4.380801 -0.191368 -1.421733 17 1 0 -4.085937 2.069328 -3.208650 18 1 0 -2.310693 3.400999 -1.837682 19 1 0 -0.265829 2.206416 -2.633757 20 1 0 -0.261061 -0.292250 -2.631315 21 1 0 -2.301392 -1.492818 -1.832198 22 1 0 -4.381243 2.092071 -1.422016 23 1 0 -4.081107 -0.169914 -3.207528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489528 0.000000 3 C 2.325917 1.397543 0.000000 4 C 2.282438 2.325449 1.489731 0.000000 5 O 1.410320 2.356517 2.356900 1.410250 0.000000 6 H 2.260081 1.092822 2.230562 3.359055 3.352903 7 H 3.358620 2.230674 1.093279 2.259614 3.352081 8 O 3.411044 3.534105 2.506112 1.221251 2.237399 9 O 1.221269 2.506185 3.534638 3.411024 2.237414 10 C 3.875628 2.723643 3.084954 4.295294 4.662038 11 C 4.304910 3.092497 2.722104 3.875098 4.667413 12 C 3.786006 2.947842 2.198261 2.834443 3.734716 13 C 3.386091 3.055180 2.701990 2.853743 3.300340 14 C 2.867580 2.711716 3.040399 3.363009 3.292928 15 C 2.835293 2.201171 2.934046 3.766350 3.722369 16 H 3.985443 2.673530 3.214575 4.592224 4.929549 17 H 5.343779 4.194074 3.797932 4.836074 5.657131 18 H 4.472314 3.684736 2.587046 2.959394 4.126800 19 H 3.876469 3.860193 3.364513 3.029292 3.428446 20 H 3.041772 3.372419 3.843940 3.848085 3.415134 21 H 2.947431 2.581429 3.668459 4.447790 4.104590 22 H 4.596288 3.216933 2.674348 3.988393 4.933712 23 H 4.835569 3.798873 4.186185 5.332533 5.650028 6 7 8 9 10 6 H 0.000000 7 H 2.705395 0.000000 8 O 4.545343 2.938029 0.000000 9 O 2.939022 4.544938 4.444230 0.000000 10 C 2.622231 3.312445 5.287240 4.612371 0.000000 11 C 3.315765 2.618882 4.608680 5.299222 1.521425 12 C 3.626173 2.389688 3.377000 4.864754 2.524774 13 C 3.879430 3.338618 3.435344 4.273460 2.895440 14 C 3.354018 3.865494 4.242119 3.460926 2.499372 15 C 2.402142 3.617263 4.841117 3.385765 1.491502 16 H 2.147856 3.286986 5.653001 4.671262 1.121890 17 H 4.380197 3.620023 5.437194 6.294467 2.162552 18 H 4.406805 2.473650 3.114752 5.620513 3.513585 19 H 4.796382 4.013286 3.266277 4.695921 3.992463 20 H 4.029725 4.781147 4.657086 3.295883 3.483891 21 H 2.482504 4.397812 5.592904 3.109929 2.213024 22 H 3.283275 2.148457 4.673941 5.657363 2.175035 23 H 3.623011 4.377265 6.280153 5.440104 1.126358 11 12 13 14 15 11 C 0.000000 12 C 1.491440 0.000000 13 C 2.498934 1.380829 0.000000 14 C 2.894807 2.394701 1.403932 0.000000 15 C 2.524119 2.726618 2.394688 1.380747 0.000000 16 H 2.175529 3.290711 3.818849 3.373082 2.145466 17 H 1.126346 2.123107 3.011525 3.494754 3.257692 18 H 2.212974 1.100980 2.155210 3.393542 3.815398 19 H 3.483423 2.162547 1.100133 2.172202 3.389644 20 H 3.991874 3.389571 2.172113 1.100142 2.162503 21 H 3.512924 3.814986 3.393359 2.155197 1.100919 22 H 1.121122 2.142224 3.369987 3.816080 3.288690 23 H 2.162036 3.257498 3.494160 3.010925 2.122528 16 17 18 19 20 16 H 0.000000 17 H 2.896681 0.000000 18 H 4.166948 2.608523 0.000000 19 H 4.914404 3.865555 2.498446 0.000000 20 H 4.294825 4.532112 4.297782 2.498672 0.000000 21 H 2.487206 4.215222 4.893828 4.297713 2.498580 22 H 2.283439 1.811017 2.484602 4.291622 4.911547 23 H 1.810894 2.239247 4.214530 4.531281 3.865196 21 22 23 21 H 0.000000 22 H 4.164788 0.000000 23 H 2.609404 2.897363 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 1.465008 1.135495 -0.234705 2 6 0 0.286477 0.705285 -1.037623 3 6 0 0.272740 -0.692189 -1.039662 4 6 0 1.443044 -1.146835 -0.237799 5 8 0 2.151989 -0.013035 0.210197 6 1 0 -0.166184 1.364864 -1.782145 7 1 0 -0.187456 -1.340436 -1.790166 8 8 0 1.921850 -2.232800 0.050086 9 8 0 1.964002 2.211224 0.057376 10 6 0 -2.384642 0.782862 -0.510999 11 6 0 -2.399787 -0.738427 -0.524575 12 6 0 -1.330084 -1.359734 0.308556 13 6 0 -0.835876 -0.713596 1.424332 14 6 0 -0.821759 0.690205 1.437248 15 6 0 -1.303042 1.366631 0.333946 16 1 0 -2.293747 1.172421 -1.559149 17 1 0 -3.391364 -1.091447 -0.123568 18 1 0 -1.182698 -2.444048 0.187327 19 1 0 -0.322857 -1.273572 2.220278 20 1 0 -0.297173 1.224864 2.243016 21 1 0 -1.131915 2.449319 0.231346 22 1 0 -2.313095 -1.110854 -1.578471 23 1 0 -3.368726 1.147582 -0.102049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547267 0.8624106 0.6530797 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 468.9397733266 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) = -0.519399927455E-01 A.U. after 15 cycles Convg = 0.8964D-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 0.000177314 -0.000411636 0.005013355 2 6 0.000838575 0.005826341 0.007958805 3 6 0.000514588 -0.005157968 0.009473452 4 6 0.000267809 0.000492092 0.005287536 5 8 0.000903283 0.000008306 -0.003145660 6 1 0.001091894 -0.000423818 -0.000167161 7 1 0.001157538 0.000227834 -0.000004756 8 8 -0.000834221 -0.002236761 -0.001770548 9 8 -0.000915411 0.002306729 -0.001782481 10 6 0.002562109 -0.000989668 -0.000167980 11 6 0.002642857 0.001048813 -0.000079799 12 6 -0.001497126 0.001363636 -0.009398602 13 6 -0.000794254 0.005353625 -0.001158222 14 6 -0.000898329 -0.005539593 -0.001173018 15 6 -0.001710377 -0.001817546 -0.008711671 16 1 -0.001510558 -0.000433235 -0.001122949 17 1 -0.000122004 0.001042435 0.000901929 18 1 -0.000569887 0.000946151 -0.000251026 19 1 0.000792178 0.000240064 0.000391171 20 1 0.000756843 -0.000232726 0.000359145 21 1 -0.000595019 -0.001052764 -0.000468773 22 1 -0.002108073 0.000527837 -0.000852044 23 1 -0.000149728 -0.001088148 0.000869296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009473452 RMS 0.002877263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010129591 RMS 0.001568890 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00987 0.01065 0.01176 0.01572 Eigenvalues --- 0.01621 0.01806 0.01904 0.01980 0.02057 Eigenvalues --- 0.02139 0.02294 0.02504 0.02855 0.03894 Eigenvalues --- 0.03951 0.04624 0.05491 0.05921 0.06036 Eigenvalues --- 0.06907 0.07219 0.07690 0.09061 0.11534 Eigenvalues --- 0.12999 0.14838 0.15208 0.15762 0.15853 Eigenvalues --- 0.16337 0.19564 0.20035 0.21029 0.23689 Eigenvalues --- 0.24769 0.24970 0.25037 0.28308 0.30761 Eigenvalues --- 0.30985 0.31046 0.31418 0.31694 0.32825 Eigenvalues --- 0.33026 0.33558 0.33593 0.33685 0.33739 Eigenvalues --- 0.34066 0.36500 0.38623 0.39867 0.43014 Eigenvalues --- 0.45742 0.49758 0.52060 0.63000 0.96963 Eigenvalues --- 1.035221000.000001000.000001000.000001000.00000 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=-6.54159346D-04 EMin= 4.68811057D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.01335188 RMS(Int)= 0.00010909 Iteration 2 RMS(Cart)= 0.00012460 RMS(Int)= 0.00006938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006938 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81480 -0.00011 0.00000 0.00348 0.00348 2.81828 R2 2.66512 -0.00099 0.00000 0.00084 0.00084 2.66596 R3 2.30786 -0.00268 0.00000 -0.00075 -0.00075 2.30711 R4 2.64097 -0.00258 0.00000 0.00198 0.00195 2.64293 R5 2.06513 0.00029 0.00000 0.00272 0.00270 2.06783 R6 4.15961 0.01013 0.00000 0.00000 0.00000 4.15961 R7 2.81518 0.00013 0.00000 0.00357 0.00357 2.81875 R8 2.06600 -0.00036 0.00000 0.00220 0.00219 2.06819 R9 4.15411 0.00988 0.00000 0.00000 0.00000 4.15411 R10 2.66499 -0.00104 0.00000 0.00075 0.00075 2.66574 R11 2.30783 -0.00256 0.00000 -0.00071 -0.00071 2.30712 R12 4.05886 0.00105 0.00001 0.03668 0.03668 4.09554 R13 4.05999 0.00159 0.00001 0.03744 0.03746 4.09746 R14 2.87508 0.00231 0.00000 0.00226 0.00228 2.87736 R15 2.81853 -0.00174 0.00000 -0.00733 -0.00733 2.81120 R16 2.12006 -0.00005 0.00000 -0.00227 -0.00226 2.11780 R17 2.12851 -0.00036 0.00000 -0.00047 -0.00047 2.12804 R18 2.81841 -0.00157 0.00000 -0.00722 -0.00722 2.81119 R19 2.12849 -0.00042 0.00000 -0.00047 -0.00047 2.12802 R20 2.11861 0.00123 0.00000 -0.00143 -0.00141 2.11720 R21 2.60939 0.00017 0.00000 0.00021 0.00021 2.60960 R22 2.08055 0.00087 0.00000 0.00219 0.00219 2.08274 R23 2.65305 0.00542 0.00000 0.00853 0.00853 2.66158 R24 2.07895 0.00073 0.00000 0.00155 0.00155 2.08050 R25 2.60923 -0.00005 0.00000 0.00018 0.00019 2.60942 R26 2.07897 0.00070 0.00000 0.00154 0.00154 2.08050 R27 2.08044 0.00094 0.00000 0.00226 0.00226 2.08270 A1 1.89678 0.00079 0.00000 0.00238 0.00203 1.89881 A2 2.35548 -0.00035 0.00000 -0.00039 -0.00066 2.35482 A3 2.02957 -0.00035 0.00000 0.00020 -0.00007 2.02951 A4 1.87274 -0.00012 0.00000 -0.00105 -0.00106 1.87167 A5 2.11841 -0.00013 0.00000 -0.00318 -0.00313 2.11528 A6 2.21238 0.00020 0.00000 0.00463 0.00459 2.21697 A7 1.87199 -0.00021 0.00000 -0.00082 -0.00083 1.87116 A8 2.21186 0.00046 0.00000 0.00501 0.00497 2.21683 A9 2.11673 -0.00011 0.00000 -0.00258 -0.00253 2.11420 A10 1.89710 0.00075 0.00000 0.00223 0.00187 1.89898 A11 2.35500 -0.00028 0.00000 -0.00020 -0.00049 2.35451 A12 2.02966 -0.00037 0.00000 0.00028 -0.00001 2.02965 A13 1.88562 -0.00116 0.00000 -0.00142 -0.00149 1.88413 A14 1.86031 0.00188 0.00000 0.01273 0.01266 1.87297 A15 1.86028 0.00072 0.00000 0.01072 0.01062 1.87090 A16 1.98628 0.00074 0.00000 0.00016 0.00014 1.98642 A17 1.91737 -0.00018 0.00000 0.00257 0.00259 1.91996 A18 1.89475 0.00097 0.00000 0.01023 0.01023 1.90498 A19 1.91199 -0.00014 0.00000 -0.00448 -0.00450 1.90749 A20 1.87670 -0.00087 0.00000 -0.00112 -0.00114 1.87556 A21 1.87293 -0.00060 0.00000 -0.00780 -0.00784 1.86510 A22 1.98714 0.00009 0.00000 -0.00044 -0.00044 1.98670 A23 1.89545 0.00094 0.00000 0.00998 0.00999 1.90544 A24 1.91748 -0.00040 0.00000 0.00225 0.00226 1.91973 A25 1.87755 -0.00068 0.00000 -0.00138 -0.00141 1.87614 A26 1.90844 0.00067 0.00000 -0.00280 -0.00281 1.90563 A27 1.87406 -0.00067 0.00000 -0.00811 -0.00813 1.86593 A28 2.10965 0.00006 0.00000 0.00157 0.00158 2.11122 A29 2.03173 -0.00061 0.00000 -0.00383 -0.00383 2.02789 A30 2.09661 0.00048 0.00000 0.00086 0.00085 2.09746 A31 2.07023 -0.00051 0.00000 -0.00286 -0.00287 2.06735 A32 2.10987 0.00032 0.00000 0.00092 0.00090 2.11077 A33 2.09164 0.00014 0.00000 0.00046 0.00044 2.09208 A34 2.07031 -0.00052 0.00000 -0.00285 -0.00284 2.06746 A35 2.09149 0.00017 0.00000 0.00055 0.00053 2.09202 A36 2.10991 0.00031 0.00000 0.00102 0.00100 2.11091 A37 2.11029 -0.00019 0.00000 0.00108 0.00108 2.11137 A38 2.03179 -0.00049 0.00000 -0.00386 -0.00386 2.02793 A39 2.09679 0.00053 0.00000 0.00086 0.00084 2.09763 A40 1.78070 0.00013 -0.00001 -0.01301 -0.01302 1.76768 A41 1.77688 0.00142 0.00000 -0.01089 -0.01089 1.76598 D1 0.01884 -0.00089 0.00000 -0.02249 -0.02251 -0.00367 D2 -2.73066 -0.00083 0.00001 -0.02466 -0.02466 -2.75532 D3 3.10033 0.00113 -0.00001 0.02625 0.02622 3.12655 D4 0.35082 0.00119 -0.00001 0.02408 0.02407 0.37489 D5 -0.03057 0.00145 -0.00001 0.03687 0.03687 0.00630 D6 -3.12474 -0.00013 0.00001 -0.00155 -0.00157 -3.12631 D7 -0.00005 0.00002 0.00000 -0.00027 -0.00027 -0.00032 D8 -2.71458 -0.00027 -0.00001 -0.00326 -0.00330 -2.71788 D9 2.72214 -0.00015 0.00000 -0.00034 -0.00033 2.72181 D10 0.00761 -0.00044 -0.00001 -0.00333 -0.00336 0.00425 D11 -2.40298 -0.00073 0.00000 -0.00967 -0.00973 -2.41271 D12 1.21142 -0.00056 0.00000 -0.01041 -0.01047 1.20095 D13 -0.01876 0.00086 0.00000 0.02295 0.02297 0.00421 D14 -3.09869 -0.00134 0.00001 -0.02708 -0.02705 -3.12574 D15 2.72391 0.00130 0.00000 0.02796 0.02797 2.75188 D16 -0.35602 -0.00090 0.00001 -0.02207 -0.02206 -0.37808 D17 -1.21441 0.00103 0.00000 0.01766 0.01771 -1.19670 D18 2.40837 0.00070 -0.00001 0.01354 0.01358 2.42195 D19 0.03055 -0.00144 0.00001 -0.03705 -0.03705 -0.00650 D20 3.12346 0.00029 0.00000 0.00241 0.00244 3.12590 D21 0.37559 0.00205 0.00002 0.00651 0.00651 0.38210 D22 -0.38867 0.00023 0.00001 -0.00819 -0.00818 -0.39685 D23 -0.00066 0.00021 0.00000 0.00160 0.00161 0.00096 D24 2.09050 0.00007 0.00000 0.00659 0.00659 2.09710 D25 -2.14770 -0.00043 0.00000 0.00387 0.00389 -2.14381 D26 2.15032 0.00042 0.00000 -0.00219 -0.00220 2.14812 D27 -2.04171 0.00027 -0.00001 0.00279 0.00278 -2.03893 D28 0.00328 -0.00022 -0.00001 0.00008 0.00008 0.00335 D29 -2.08970 0.00016 0.00000 -0.00423 -0.00423 -2.09394 D30 0.00146 0.00002 0.00000 0.00075 0.00075 0.00220 D31 2.04644 -0.00048 -0.00001 -0.00196 -0.00196 2.04449 D32 -0.50601 -0.00062 0.00000 -0.00531 -0.00531 -0.51133 D33 2.95062 -0.00022 0.00000 0.00118 0.00118 2.95179 D34 -2.65992 -0.00081 0.00000 -0.00536 -0.00537 -2.66529 D35 0.79671 -0.00041 0.00000 0.00113 0.00112 0.79783 D36 1.59322 0.00046 0.00001 0.00687 0.00687 1.60009 D37 -1.23333 0.00086 0.00000 0.01336 0.01336 -1.21997 D38 -1.60096 0.00093 0.00000 -0.00186 -0.00186 -1.60283 D39 0.59303 0.00164 0.00000 -0.00300 -0.00303 0.59000 D40 2.62546 0.00020 0.00000 -0.01099 -0.01097 2.61449 D41 0.50710 0.00033 0.00000 0.00318 0.00317 0.51027 D42 -2.95263 0.00016 0.00000 -0.00147 -0.00146 -2.95409 D43 -1.59415 -0.00043 0.00000 -0.00816 -0.00816 -1.60231 D44 1.22931 -0.00060 0.00000 -0.01280 -0.01280 1.21652 D45 2.65906 0.00038 0.00000 0.00367 0.00366 2.66273 D46 -0.80066 0.00021 0.00000 -0.00098 -0.00097 -0.80163 D47 1.60160 -0.00040 0.00000 0.00647 0.00644 1.60804 D48 -0.59109 -0.00071 0.00000 0.00743 0.00741 -0.58369 D49 -2.62329 0.00011 0.00000 0.01496 0.01492 -2.60837 D50 -0.53037 -0.00025 0.00000 -0.00381 -0.00380 -0.53417 D51 2.77349 0.00011 0.00000 0.00660 0.00660 2.78009 D52 2.94107 0.00013 0.00000 0.00184 0.00185 2.94292 D53 -0.03825 0.00049 0.00000 0.01225 0.01225 -0.02600 D54 0.00038 0.00000 0.00000 0.00072 0.00072 0.00110 D55 -2.98043 0.00027 0.00000 0.00949 0.00948 -2.97095 D56 2.98145 -0.00034 0.00000 -0.00953 -0.00952 2.97193 D57 0.00063 -0.00007 0.00000 -0.00076 -0.00076 -0.00012 D58 0.52971 0.00022 0.00000 0.00341 0.00340 0.53311 D59 -2.93855 -0.00039 0.00000 -0.00416 -0.00418 -2.94272 D60 -2.77443 -0.00007 0.00000 -0.00551 -0.00551 -2.77993 D61 0.04051 -0.00068 0.00000 -0.01308 -0.01309 0.02742 Item Value Threshold Converged? Maximum Force 0.005398 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.044973 0.001800 NO RMS Displacement 0.013364 0.001200 NO Predicted change in Energy=-3.324153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802927 -0.193987 0.370480 2 6 0 -2.193654 0.252050 0.068629 3 6 0 -2.188453 1.650609 0.063436 4 6 0 -0.794085 2.087866 0.362556 5 8 0 0.013581 0.944455 0.536368 6 1 0 -3.051071 -0.402979 0.250716 7 1 0 -3.040435 2.313336 0.244317 8 8 0 -0.238320 3.167208 0.491716 9 8 0 -0.255225 -1.276567 0.506753 10 6 0 -3.693338 0.188858 -2.227274 11 6 0 -3.695248 1.711488 -2.227122 12 6 0 -2.350131 2.314177 -2.026035 13 6 0 -1.208185 1.657491 -2.440419 14 6 0 -1.206269 0.249046 -2.439203 15 6 0 -2.346736 -0.410120 -2.024992 16 1 0 -4.391650 -0.195497 -1.439503 17 1 0 -4.087344 2.080940 -3.215991 18 1 0 -2.326909 3.399534 -1.835856 19 1 0 -0.269296 2.206895 -2.609958 20 1 0 -0.265873 -0.298029 -2.607919 21 1 0 -2.320800 -1.495028 -1.832732 22 1 0 -4.391735 2.093592 -1.437094 23 1 0 -4.082391 -0.180895 -3.217245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491370 0.000000 3 C 2.327335 1.398578 0.000000 4 C 2.281884 2.327103 1.491620 0.000000 5 O 1.410763 2.360104 2.360355 1.410647 0.000000 6 H 2.261011 1.094250 2.235264 3.363154 3.359951 7 H 3.362889 2.235353 1.094440 2.260731 3.359486 8 O 3.410441 3.535601 2.507293 1.220875 2.237427 9 O 1.220872 2.507216 3.535853 3.410363 2.237425 10 C 3.905044 2.743030 3.106243 4.326560 4.685071 11 C 4.329422 3.107284 2.742406 3.907025 4.688351 12 C 3.798422 2.943547 2.198261 2.859696 3.745555 13 C 3.390186 3.040022 2.688915 2.865898 3.295814 14 C 2.872853 2.695210 3.031875 3.376538 3.290236 15 C 2.858032 2.201171 2.938229 3.788278 3.737183 16 H 4.019325 2.702951 3.243610 4.626407 4.960809 17 H 5.368934 4.209468 3.813870 4.863291 5.673568 18 H 4.483730 3.681233 2.585579 2.983796 4.139173 19 H 3.864196 3.833980 3.337612 3.020830 3.401932 20 H 3.028220 3.344075 3.824872 3.846457 3.392403 21 H 2.975028 2.585270 3.675323 4.470713 4.124687 22 H 4.623839 3.238833 2.702272 4.022668 4.962044 23 H 4.860743 3.814674 4.207645 5.364253 5.668598 6 7 8 9 10 6 H 0.000000 7 H 2.716344 0.000000 8 O 4.551470 2.939753 0.000000 9 O 2.940317 4.551227 4.443833 0.000000 10 C 2.627396 3.323921 5.310426 4.630658 0.000000 11 C 3.320484 2.626597 4.632661 5.313785 1.522631 12 C 3.613565 2.372976 3.395066 4.867966 2.522238 13 C 3.857975 3.315883 3.437630 4.266457 2.894529 14 C 3.326273 3.850550 4.247692 3.451179 2.496807 15 C 2.382223 3.612229 4.855565 3.396305 1.487625 16 H 2.167265 3.309876 5.682213 4.697514 1.120693 17 H 4.388823 3.622672 5.453627 6.310056 2.170893 18 H 4.397420 2.452767 3.135885 5.625444 3.511236 19 H 4.767931 3.979626 3.247082 4.674249 3.992867 20 H 3.992510 4.759483 4.649340 3.264787 3.482738 21 H 2.463051 4.397231 5.610367 3.128501 2.207939 22 H 3.298326 2.168281 4.703596 5.678665 2.177190 23 H 3.624871 4.391955 6.304210 5.451225 1.126110 11 12 13 14 15 11 C 0.000000 12 C 1.487619 0.000000 13 C 2.496777 1.380939 0.000000 14 C 2.894604 2.396643 1.408447 0.000000 15 C 2.522016 2.724300 2.396642 1.380845 0.000000 16 H 2.177593 3.287900 3.817048 3.368037 2.137881 17 H 1.126097 2.118561 3.011706 3.501403 3.263981 18 H 2.207927 1.102137 2.156793 3.397858 3.814398 19 H 3.482692 2.163874 1.100954 2.177212 3.392154 20 H 3.992967 3.392100 2.177170 1.100955 2.163876 21 H 3.510896 3.814219 3.397877 2.156797 1.102116 22 H 1.120376 2.136272 3.366280 3.814940 3.285761 23 H 2.170561 3.262682 3.499169 3.010361 2.118138 16 17 18 19 20 16 H 0.000000 17 H 2.903564 0.000000 18 H 4.164673 2.596650 0.000000 19 H 4.912765 3.867897 2.501078 0.000000 20 H 4.289260 4.542344 4.303014 2.504928 0.000000 21 H 2.476254 4.221567 4.894566 4.303136 2.501288 22 H 2.289091 1.804796 2.475480 4.287534 4.910542 23 H 1.804501 2.261841 4.220121 4.539827 3.866627 21 22 23 21 H 0.000000 22 H 4.162151 0.000000 23 H 2.597503 2.904811 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 1.473279 1.138967 -0.246181 2 6 0 0.283939 0.702078 -1.032809 3 6 0 0.278283 -0.696488 -1.033317 4 6 0 1.464693 -1.142901 -0.247136 5 8 0 2.157862 -0.004824 0.215707 6 1 0 -0.182183 1.363120 -1.769787 7 1 0 -0.190155 -1.353210 -1.772965 8 8 0 1.941073 -2.225859 0.054191 9 8 0 1.957730 2.217942 0.056552 10 6 0 -2.406193 0.773007 -0.501420 11 6 0 -2.413487 -0.749573 -0.511446 12 6 0 -1.332285 -1.361184 0.307057 13 6 0 -0.828361 -0.712726 1.417262 14 6 0 -0.820540 0.695674 1.425695 15 6 0 -1.318311 1.363027 0.324060 16 1 0 -2.328885 1.162949 -1.549238 17 1 0 -3.396400 -1.117411 -0.103192 18 1 0 -1.184318 -2.446468 0.184709 19 1 0 -0.295923 -1.268687 2.204357 20 1 0 -0.282090 1.236157 2.219452 21 1 0 -1.158309 2.447939 0.214392 22 1 0 -2.336343 -1.126083 -1.563839 23 1 0 -3.384824 1.144336 -0.086067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590424 0.8571094 0.6486897 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 468.5983827988 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) = -0.522047828118E-01 A.U. after 13 cycles Convg = 0.9147D-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 0.000115875 0.000745068 -0.000597395 2 6 0.000551308 0.006506379 0.010675764 3 6 0.000359609 -0.006201439 0.011556641 4 6 0.000160493 -0.000722754 -0.000558632 5 8 -0.001442969 0.000023628 -0.000007656 6 1 0.001630463 0.000618254 0.000093400 7 1 0.001602688 -0.000711890 0.000281464 8 8 -0.000979834 -0.001711412 -0.000060479 9 8 -0.000987683 0.001726484 -0.000080403 10 6 0.000392801 0.000628643 0.000123959 11 6 0.000449766 -0.000630756 0.000235990 12 6 0.002310458 0.003188339 -0.010426471 13 6 -0.000475085 0.001638290 -0.000708116 14 6 -0.000569119 -0.001749950 -0.000856998 15 6 0.002174574 -0.003365545 -0.009978174 16 1 -0.002333529 -0.000061363 0.000000108 17 1 -0.000096891 -0.000043342 0.000257741 18 1 -0.000165040 0.000410012 -0.000322203 19 1 0.000106362 -0.000292766 0.000197745 20 1 0.000092971 0.000296551 0.000214298 21 1 -0.000168945 -0.000424686 -0.000357328 22 1 -0.002614888 0.000118510 0.000096938 23 1 -0.000113384 0.000015749 0.000219808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011556641 RMS 0.002969972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010595208 RMS 0.001576827 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -2.65D-04 DEPred=-3.32D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.7707D+00 3.5825D-01 Trust test= 7.97D-01 RLast= 1.19D-01 DXMaxT set to 1.05D+00 ITU= 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00476 0.00891 0.00980 0.01154 0.01567 Eigenvalues --- 0.01620 0.01646 0.01913 0.01954 0.02091 Eigenvalues --- 0.02144 0.02299 0.02371 0.03869 0.03897 Eigenvalues --- 0.04170 0.04617 0.05382 0.05506 0.05907 Eigenvalues --- 0.07265 0.07472 0.07752 0.10605 0.11778 Eigenvalues --- 0.13015 0.14798 0.15067 0.15735 0.15876 Eigenvalues --- 0.16328 0.19664 0.20012 0.20906 0.23350 Eigenvalues --- 0.24751 0.25009 0.25041 0.27865 0.29691 Eigenvalues --- 0.30984 0.31044 0.31128 0.31357 0.32850 Eigenvalues --- 0.33029 0.33447 0.33558 0.33685 0.33737 Eigenvalues --- 0.34365 0.36386 0.38472 0.41656 0.43013 Eigenvalues --- 0.46463 0.52006 0.53171 0.64780 0.96963 Eigenvalues --- 1.034041000.000001000.000001000.000001000.00000 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: 10 9 RFO step: Lambda=-1.58686797D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84102 0.15898 Iteration 1 RMS(Cart)= 0.01341578 RMS(Int)= 0.00013006 Iteration 2 RMS(Cart)= 0.00014608 RMS(Int)= 0.00003382 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003382 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81828 -0.00179 -0.00055 -0.00081 -0.00136 2.81692 R2 2.66596 -0.00197 -0.00013 -0.00390 -0.00403 2.66192 R3 2.30711 -0.00198 0.00012 -0.00258 -0.00246 2.30465 R4 2.64293 -0.00394 -0.00031 -0.00978 -0.01005 2.63288 R5 2.06783 -0.00155 -0.00043 -0.00495 -0.00535 2.06248 R6 4.15961 0.01060 0.00000 0.00000 0.00000 4.15961 R7 2.81875 -0.00171 -0.00057 -0.00078 -0.00135 2.81740 R8 2.06819 -0.00181 -0.00035 -0.00605 -0.00637 2.06182 R9 4.15411 0.01057 0.00000 0.00000 0.00000 4.15411 R10 2.66574 -0.00198 -0.00012 -0.00404 -0.00416 2.66157 R11 2.30712 -0.00197 0.00011 -0.00256 -0.00245 2.30467 R12 4.09554 0.00012 -0.00583 0.06547 0.05962 4.15516 R13 4.09746 0.00040 -0.00596 0.06627 0.06032 4.15778 R14 2.87736 -0.00015 -0.00036 0.00186 0.00149 2.87885 R15 2.81120 0.00231 0.00116 -0.00074 0.00044 2.81164 R16 2.11780 0.00171 0.00036 0.00450 0.00484 2.12265 R17 2.12804 -0.00016 0.00007 0.00014 0.00022 2.12826 R18 2.81119 0.00244 0.00115 -0.00044 0.00072 2.81191 R19 2.12802 -0.00021 0.00007 0.00006 0.00014 2.12815 R20 2.11720 0.00236 0.00022 0.00650 0.00671 2.12392 R21 2.60960 -0.00028 -0.00003 -0.00143 -0.00147 2.60812 R22 2.08274 0.00034 -0.00035 0.00187 0.00152 2.08426 R23 2.66158 0.00107 -0.00136 0.01213 0.01074 2.67232 R24 2.08050 -0.00009 -0.00025 0.00016 -0.00009 2.08041 R25 2.60942 -0.00038 -0.00003 -0.00161 -0.00165 2.60777 R26 2.08050 -0.00010 -0.00024 0.00012 -0.00012 2.08038 R27 2.08270 0.00035 -0.00036 0.00193 0.00157 2.08426 A1 1.89881 0.00042 -0.00032 0.00306 0.00278 1.90159 A2 2.35482 -0.00030 0.00010 -0.00240 -0.00229 2.35253 A3 2.02951 -0.00012 0.00001 -0.00071 -0.00069 2.02881 A4 1.87167 0.00009 0.00017 -0.00093 -0.00076 1.87092 A5 2.11528 -0.00040 0.00050 -0.01376 -0.01326 2.10202 A6 2.21697 0.00028 -0.00073 0.01217 0.01141 2.22838 A7 1.87116 0.00002 0.00013 -0.00031 -0.00017 1.87099 A8 2.21683 0.00045 -0.00079 0.01270 0.01192 2.22875 A9 2.11420 -0.00041 0.00040 -0.01222 -0.01184 2.10237 A10 1.89898 0.00042 -0.00030 0.00271 0.00245 1.90143 A11 2.35451 -0.00028 0.00008 -0.00215 -0.00206 2.35245 A12 2.02965 -0.00014 0.00000 -0.00061 -0.00059 2.02906 A13 1.88413 -0.00095 0.00024 -0.00456 -0.00429 1.87984 A14 1.87297 0.00006 -0.00201 -0.01399 -0.01595 1.85702 A15 1.87090 -0.00059 -0.00169 -0.01792 -0.01953 1.85137 A16 1.98642 0.00005 -0.00002 0.00222 0.00219 1.98861 A17 1.91996 -0.00089 -0.00041 0.00069 0.00019 1.92015 A18 1.90498 0.00041 -0.00163 0.00208 0.00045 1.90543 A19 1.90749 0.00155 0.00072 0.01237 0.01304 1.92053 A20 1.87556 -0.00071 0.00018 -0.00620 -0.00599 1.86957 A21 1.86510 -0.00044 0.00125 -0.01237 -0.01109 1.85400 A22 1.98670 -0.00025 0.00007 0.00103 0.00107 1.98777 A23 1.90544 0.00038 -0.00159 0.00088 -0.00072 1.90472 A24 1.91973 -0.00105 -0.00036 0.00076 0.00027 1.92001 A25 1.87614 -0.00063 0.00022 -0.00726 -0.00700 1.86914 A26 1.90563 0.00200 0.00045 0.01774 0.01815 1.92378 A27 1.86593 -0.00047 0.00129 -0.01449 -0.01315 1.85278 A28 2.11122 -0.00009 -0.00025 -0.00543 -0.00568 2.10554 A29 2.02789 -0.00015 0.00061 -0.00101 -0.00044 2.02745 A30 2.09746 0.00014 -0.00014 0.00212 0.00193 2.09939 A31 2.06735 0.00010 0.00046 -0.00005 0.00040 2.06775 A32 2.11077 0.00021 -0.00014 -0.00009 -0.00024 2.11052 A33 2.09208 -0.00035 -0.00007 -0.00147 -0.00154 2.09054 A34 2.06746 0.00011 0.00045 -0.00036 0.00008 2.06754 A35 2.09202 -0.00034 -0.00008 -0.00135 -0.00144 2.09058 A36 2.11091 0.00020 -0.00016 0.00002 -0.00015 2.11076 A37 2.11137 -0.00020 -0.00017 -0.00584 -0.00602 2.10535 A38 2.02793 -0.00009 0.00061 -0.00096 -0.00038 2.02755 A39 2.09763 0.00015 -0.00013 0.00237 0.00218 2.09981 A40 1.76768 0.00080 0.00207 -0.02543 -0.02342 1.74426 A41 1.76598 0.00150 0.00173 -0.01840 -0.01668 1.74930 D1 -0.00367 0.00008 0.00358 -0.00245 0.00114 -0.00253 D2 -2.75532 0.00008 0.00392 -0.00004 0.00384 -2.75148 D3 3.12655 -0.00013 -0.00417 -0.00935 -0.01349 3.11306 D4 0.37489 -0.00013 -0.00383 -0.00693 -0.01078 0.36411 D5 0.00630 -0.00016 -0.00586 0.00348 -0.00239 0.00391 D6 -3.12631 0.00000 0.00025 0.00894 0.00919 -3.11712 D7 -0.00032 0.00003 0.00004 0.00046 0.00051 0.00018 D8 -2.71788 -0.00001 0.00052 0.00379 0.00435 -2.71353 D9 2.72181 -0.00018 0.00005 -0.00997 -0.00998 2.71183 D10 0.00425 -0.00022 0.00053 -0.00663 -0.00613 -0.00188 D11 -2.41271 0.00039 0.00155 -0.00211 -0.00052 -2.41324 D12 1.20095 0.00049 0.00166 0.00572 0.00747 1.20842 D13 0.00421 -0.00012 -0.00365 0.00167 -0.00199 0.00222 D14 -3.12574 0.00002 0.00430 0.00798 0.01228 -3.11346 D15 2.75188 0.00016 -0.00445 0.00565 0.00119 2.75306 D16 -0.37808 0.00030 0.00351 0.01196 0.01546 -0.36262 D17 -1.19670 -0.00030 -0.00282 -0.00738 -0.01029 -1.20698 D18 2.42195 -0.00048 -0.00216 -0.00733 -0.00952 2.41243 D19 -0.00650 0.00018 0.00589 -0.00319 0.00271 -0.00379 D20 3.12590 0.00006 -0.00039 -0.00819 -0.00860 3.11730 D21 0.38210 0.00176 -0.00103 0.01856 0.01762 0.39972 D22 -0.39685 -0.00055 0.00130 0.00616 0.00735 -0.38950 D23 0.00096 0.00012 -0.00026 -0.00016 -0.00042 0.00054 D24 2.09710 -0.00057 -0.00105 -0.00811 -0.00914 2.08796 D25 -2.14381 -0.00152 -0.00062 -0.02469 -0.02528 -2.16909 D26 2.14812 0.00151 0.00035 0.01816 0.01849 2.16660 D27 -2.03893 0.00081 -0.00044 0.01021 0.00976 -2.02917 D28 0.00335 -0.00013 -0.00001 -0.00637 -0.00638 -0.00302 D29 -2.09394 0.00070 0.00067 0.00481 0.00546 -2.08847 D30 0.00220 0.00001 -0.00012 -0.00314 -0.00326 -0.00106 D31 2.04449 -0.00094 0.00031 -0.01972 -0.01940 2.02508 D32 -0.51133 -0.00034 0.00084 -0.00833 -0.00748 -0.51881 D33 2.95179 0.00009 -0.00019 0.00612 0.00593 2.95772 D34 -2.66529 -0.00038 0.00085 -0.02020 -0.01938 -2.68467 D35 0.79783 0.00004 -0.00018 -0.00575 -0.00597 0.79186 D36 1.60009 -0.00029 -0.00109 -0.00867 -0.00975 1.59034 D37 -1.21997 0.00014 -0.00212 0.00578 0.00366 -1.21631 D38 -1.60283 0.00064 0.00030 -0.00811 -0.00782 -1.61065 D39 0.59000 0.00117 0.00048 0.00382 0.00437 0.59436 D40 2.61449 0.00089 0.00174 -0.00382 -0.00211 2.61238 D41 0.51027 0.00016 -0.00050 0.00832 0.00780 0.51807 D42 -2.95409 -0.00016 0.00023 -0.00571 -0.00548 -2.95957 D43 -1.60231 0.00028 0.00130 0.01167 0.01295 -1.58936 D44 1.21652 -0.00004 0.00203 -0.00236 -0.00033 1.21618 D45 2.66273 0.00013 -0.00058 0.02347 0.02294 2.68566 D46 -0.80163 -0.00018 0.00015 0.00944 0.00966 -0.79197 D47 1.60804 -0.00038 -0.00102 0.00821 0.00719 1.61523 D48 -0.58369 -0.00074 -0.00118 -0.00597 -0.00725 -0.59094 D49 -2.60837 -0.00077 -0.00237 0.00130 -0.00104 -2.60941 D50 -0.53417 -0.00032 0.00060 -0.00795 -0.00733 -0.54150 D51 2.78009 -0.00008 -0.00105 0.00281 0.00176 2.78185 D52 2.94292 0.00007 -0.00029 0.00728 0.00700 2.94992 D53 -0.02600 0.00030 -0.00195 0.01803 0.01609 -0.00991 D54 0.00110 0.00000 -0.00011 -0.00068 -0.00080 0.00031 D55 -2.97095 0.00017 -0.00151 0.01041 0.00888 -2.96207 D56 2.97193 -0.00018 0.00151 -0.01118 -0.00965 2.96228 D57 -0.00012 -0.00001 0.00012 -0.00009 0.00003 -0.00010 D58 0.53311 0.00033 -0.00054 0.00863 0.00807 0.54118 D59 -2.94272 -0.00016 0.00066 -0.00708 -0.00644 -2.94916 D60 -2.77993 0.00010 0.00088 -0.00272 -0.00185 -2.78178 D61 0.02742 -0.00039 0.00208 -0.01843 -0.01636 0.01105 Item Value Threshold Converged? Maximum Force 0.003818 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.049683 0.001800 NO RMS Displacement 0.013459 0.001200 NO Predicted change in Energy=-2.147539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801242 -0.180635 0.352162 2 6 0 -2.197158 0.258343 0.067991 3 6 0 -2.200163 1.651584 0.074352 4 6 0 -0.805892 2.094155 0.362336 5 8 0 0.010955 0.957807 0.521043 6 1 0 -3.037262 -0.411435 0.259852 7 1 0 -3.043000 2.316066 0.270608 8 8 0 -0.259767 3.175309 0.504538 9 8 0 -0.250380 -1.260571 0.484966 10 6 0 -3.690503 0.189293 -2.222379 11 6 0 -3.686135 1.712705 -2.220295 12 6 0 -2.338904 2.311201 -2.018017 13 6 0 -1.204503 1.650117 -2.443388 14 6 0 -1.208889 0.235994 -2.444809 15 6 0 -2.347472 -0.418553 -2.021116 16 1 0 -4.406696 -0.194198 -1.446681 17 1 0 -4.067831 2.084263 -3.212522 18 1 0 -2.312495 3.397996 -1.831848 19 1 0 -0.262385 2.194143 -2.612051 20 1 0 -0.270212 -0.313551 -2.614653 21 1 0 -2.328333 -1.505725 -1.836238 22 1 0 -4.402934 2.098261 -1.445207 23 1 0 -4.075293 -0.178126 -3.215014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490650 0.000000 3 C 2.321893 1.393259 0.000000 4 C 2.274818 2.322168 1.490904 0.000000 5 O 1.408628 2.360141 2.360064 1.408444 0.000000 6 H 2.249795 1.091416 2.234098 3.356710 3.351816 7 H 3.356434 2.233993 1.091067 2.249958 3.351750 8 O 3.402760 3.528845 2.504383 1.219577 2.234028 9 O 1.219569 2.504179 3.528584 3.402620 2.234009 10 C 3.887537 2.735076 3.103930 4.316275 4.670949 11 C 4.304055 3.093296 2.734457 3.887324 4.664042 12 C 3.767148 2.930144 2.198261 2.839597 3.714881 13 C 3.365914 3.037997 2.707464 2.868475 3.277878 14 C 2.857062 2.700248 3.054946 3.390462 3.287143 15 C 2.842514 2.201171 2.949264 3.790912 3.730833 16 H 4.029308 2.716815 3.254111 4.634101 4.971387 17 H 5.339227 4.194659 3.805120 4.839417 5.643129 18 H 4.456499 3.671527 2.587696 2.963831 4.109628 19 H 3.836208 3.830573 3.356503 3.025289 3.379277 20 H 3.016895 3.352128 3.849314 3.866066 3.395290 21 H 2.979424 2.599083 3.692612 4.484494 4.134976 22 H 4.625591 3.246616 2.713076 4.025660 4.964795 23 H 4.841917 3.807364 4.205221 5.352539 5.652069 6 7 8 9 10 6 H 0.000000 7 H 2.727528 0.000000 8 O 4.543027 2.922227 0.000000 9 O 2.922057 4.542797 4.435934 0.000000 10 C 2.636108 3.340271 5.303048 4.611537 0.000000 11 C 3.329285 2.642398 4.615618 5.288027 1.523420 12 C 3.617891 2.394490 3.381239 4.835743 2.524099 13 C 3.862190 3.345047 3.450943 4.237655 2.891894 14 C 3.328258 3.881257 4.270720 3.426664 2.492001 15 C 2.382997 3.635093 4.863465 3.374498 1.487857 16 H 2.198816 3.333192 5.688396 4.705674 1.123256 17 H 4.398632 3.638160 5.432152 6.279512 2.171099 18 H 4.405935 2.474780 3.118009 5.596623 3.513857 19 H 4.768312 4.007045 3.267387 4.639688 3.990396 20 H 3.991106 4.788316 4.679915 3.241124 3.479242 21 H 2.468530 4.422175 5.627635 3.125056 2.208551 22 H 3.327290 2.200200 4.703974 5.678999 2.180760 23 H 3.634093 4.408649 6.295938 5.430608 1.126226 11 12 13 14 15 11 C 0.000000 12 C 1.488001 0.000000 13 C 2.492426 1.380159 0.000000 14 C 2.892721 2.401160 1.414131 0.000000 15 C 2.524669 2.729770 2.400852 1.379971 0.000000 16 H 2.180359 3.298365 3.827397 3.377469 2.149585 17 H 1.126171 2.113654 2.996448 3.489847 3.262387 18 H 2.208615 1.102941 2.157941 3.404691 3.821399 19 H 3.479557 2.162986 1.100907 2.181327 3.394550 20 H 3.991211 3.394817 2.181335 1.100891 2.162942 21 H 3.514174 3.821267 3.404551 2.158031 1.102945 22 H 1.123928 2.152597 3.380409 3.830035 3.300144 23 H 2.171670 3.262606 3.489887 2.996829 2.113897 16 17 18 19 20 16 H 0.000000 17 H 2.902483 0.000000 18 H 4.175869 2.591015 0.000000 19 H 4.923166 3.854096 2.502184 0.000000 20 H 4.299872 4.530880 4.308049 2.507708 0.000000 21 H 2.488262 4.219955 4.903748 4.308021 2.502613 22 H 2.292463 1.798858 2.491733 4.302890 4.925833 23 H 1.799191 2.262402 4.220100 4.530948 3.854531 21 22 23 21 H 0.000000 22 H 4.176792 0.000000 23 H 2.591411 2.901982 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 1.448451 1.144467 -0.245902 2 6 0 0.274262 0.689127 -1.043386 3 6 0 0.289594 -0.704044 -1.040410 4 6 0 1.473512 -1.130207 -0.240711 5 8 0 2.147056 0.015644 0.225207 6 1 0 -0.181329 1.349657 -1.783202 7 1 0 -0.152426 -1.377709 -1.776087 8 8 0 1.966676 -2.204820 0.058226 9 8 0 1.918221 2.230837 0.048144 10 6 0 -2.408446 0.737026 -0.512886 11 6 0 -2.389822 -0.786231 -0.500752 12 6 0 -1.298651 -1.368999 0.326214 13 6 0 -0.816950 -0.695832 1.430592 14 6 0 -0.834101 0.718145 1.418732 15 6 0 -1.332086 1.360471 0.303498 16 1 0 -2.357017 1.113758 -1.569831 17 1 0 -3.363063 -1.163909 -0.078351 18 1 0 -1.136927 -2.455083 0.222552 19 1 0 -0.274676 -1.229415 2.226346 20 1 0 -0.305184 1.278018 2.205338 21 1 0 -1.196457 2.448124 0.180602 22 1 0 -2.332145 -1.178503 -1.552422 23 1 0 -3.390970 1.098241 -0.097490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579992 0.8618572 0.6524759 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 468.9477340055 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) = -0.522934691818E-01 A.U. after 14 cycles Convg = 0.6611D-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 -0.000043263 -0.000142247 0.000558600 2 6 0.001210245 0.002040202 0.011519529 3 6 0.001733802 -0.002853106 0.010316971 4 6 -0.000215354 0.000134283 0.000470777 5 8 0.000114776 -0.000051520 -0.000322879 6 1 -0.000879498 -0.000015000 -0.000275385 7 1 -0.000992118 0.000185735 -0.000570280 8 8 0.000538899 0.001531592 -0.000185889 9 8 0.000614791 -0.001595167 -0.000154235 10 6 -0.001578562 0.000422944 0.000488081 11 6 -0.001689533 -0.000491050 0.000392065 12 6 0.000398914 0.003225476 -0.010755028 13 6 -0.000064197 -0.003234381 0.000410245 14 6 0.000098711 0.003486788 0.000520434 15 6 0.000542302 -0.002697031 -0.011060553 16 1 -0.000003792 0.000485507 -0.000238151 17 1 -0.000188276 -0.000305023 -0.000356741 18 1 -0.000052226 -0.000288450 -0.000000013 19 1 0.000032420 -0.000537806 -0.000132540 20 1 0.000070473 0.000521447 -0.000095190 21 1 -0.000008065 0.000387489 0.000193553 22 1 0.000536141 -0.000573185 -0.000434803 23 1 -0.000176591 0.000362500 -0.000288569 ------------------------------------------------------------------- Cartesian Forces: Max 0.011519529 RMS 0.002829190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010814360 RMS 0.001500875 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 6 8 7 9 10 11 DE= -8.87D-05 DEPred=-2.15D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.29D-01 DXMaxT set to 1.05D+00 ITU= 0 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00482 0.00774 0.00982 0.01158 0.01569 Eigenvalues --- 0.01587 0.01631 0.01928 0.01949 0.02151 Eigenvalues --- 0.02156 0.02303 0.02386 0.03862 0.03885 Eigenvalues --- 0.04395 0.04604 0.05057 0.05568 0.05903 Eigenvalues --- 0.07265 0.07538 0.07840 0.11679 0.12225 Eigenvalues --- 0.12998 0.14715 0.14914 0.15706 0.15895 Eigenvalues --- 0.16374 0.19859 0.19997 0.21103 0.23992 Eigenvalues --- 0.24830 0.25003 0.25010 0.28392 0.30903 Eigenvalues --- 0.30988 0.31038 0.31427 0.31830 0.33105 Eigenvalues --- 0.33209 0.33559 0.33635 0.33685 0.33796 Eigenvalues --- 0.35982 0.36863 0.39250 0.43004 0.46094 Eigenvalues --- 0.46621 0.51811 0.52052 0.65059 0.96965 Eigenvalues --- 1.064061000.000001000.000001000.000001000.00000 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 9 RFO step: Lambda=-9.51847644D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62963 0.35805 0.01232 Iteration 1 RMS(Cart)= 0.00721094 RMS(Int)= 0.00002478 Iteration 2 RMS(Cart)= 0.00002730 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81692 0.00073 0.00046 0.00008 0.00054 2.81746 R2 2.66192 0.00111 0.00148 -0.00004 0.00145 2.66337 R3 2.30465 0.00167 0.00092 0.00008 0.00100 2.30565 R4 2.63288 0.00109 0.00370 -0.00089 0.00280 2.63568 R5 2.06248 0.00046 0.00195 0.00006 0.00201 2.06449 R6 4.15961 0.01023 0.00000 0.00000 0.00000 4.15961 R7 2.81740 0.00047 0.00046 0.00002 0.00048 2.81788 R8 2.06182 0.00117 0.00233 0.00046 0.00279 2.06461 R9 4.15411 0.01081 0.00000 0.00000 0.00000 4.15411 R10 2.66157 0.00117 0.00153 0.00002 0.00155 2.66313 R11 2.30467 0.00158 0.00092 0.00007 0.00098 2.30565 R12 4.15516 0.00103 -0.02253 0.02594 0.00340 4.15856 R13 4.15778 0.00047 -0.02280 0.02501 0.00221 4.15998 R14 2.87885 -0.00148 -0.00058 -0.00309 -0.00367 2.87517 R15 2.81164 0.00099 -0.00007 0.00278 0.00271 2.81435 R16 2.12265 0.00031 -0.00177 -0.00039 -0.00216 2.12049 R17 2.12826 0.00020 -0.00008 0.00069 0.00061 2.12887 R18 2.81191 0.00087 -0.00018 0.00285 0.00267 2.81458 R19 2.12815 0.00028 -0.00005 0.00069 0.00064 2.12880 R20 2.12392 -0.00094 -0.00247 -0.00083 -0.00330 2.12062 R21 2.60812 -0.00035 0.00054 -0.00037 0.00017 2.60830 R22 2.08426 -0.00029 -0.00059 0.00031 -0.00027 2.08398 R23 2.67232 -0.00424 -0.00408 -0.00444 -0.00852 2.66380 R24 2.08041 -0.00022 0.00001 -0.00011 -0.00009 2.08032 R25 2.60777 -0.00008 0.00061 -0.00031 0.00031 2.60808 R26 2.08038 -0.00019 0.00003 -0.00010 -0.00007 2.08031 R27 2.08426 -0.00035 -0.00061 0.00027 -0.00034 2.08393 A1 1.90159 -0.00071 -0.00105 -0.00069 -0.00175 1.89985 A2 2.35253 0.00009 0.00086 -0.00054 0.00031 2.35284 A3 2.02881 0.00063 0.00026 0.00136 0.00161 2.03042 A4 1.87092 0.00024 0.00029 0.00043 0.00072 1.87164 A5 2.10202 0.00055 0.00495 0.00038 0.00531 2.10733 A6 2.22838 -0.00053 -0.00428 0.00170 -0.00259 2.22579 A7 1.87099 0.00037 0.00007 0.00022 0.00030 1.87129 A8 2.22875 -0.00087 -0.00448 0.00150 -0.00298 2.22577 A9 2.10237 0.00054 0.00441 -0.00021 0.00420 2.10657 A10 1.90143 -0.00070 -0.00093 -0.00055 -0.00149 1.89994 A11 2.35245 0.00004 0.00077 -0.00061 0.00015 2.35260 A12 2.02906 0.00066 0.00022 0.00133 0.00153 2.03059 A13 1.87984 0.00079 0.00161 0.00058 0.00219 1.88203 A14 1.85702 0.00049 0.00575 -0.00063 0.00511 1.86214 A15 1.85137 0.00178 0.00710 0.00045 0.00752 1.85890 A16 1.98861 -0.00094 -0.00081 -0.00208 -0.00289 1.98572 A17 1.92015 -0.00027 -0.00010 -0.00066 -0.00073 1.91942 A18 1.90543 -0.00003 -0.00029 -0.00105 -0.00134 1.90409 A19 1.92053 0.00111 -0.00477 0.00730 0.00253 1.92306 A20 1.86957 0.00026 0.00223 0.00031 0.00253 1.87210 A21 1.85400 -0.00007 0.00420 -0.00405 0.00014 1.85414 A22 1.98777 -0.00027 -0.00039 -0.00166 -0.00203 1.98573 A23 1.90472 0.00003 0.00014 -0.00089 -0.00074 1.90398 A24 1.92001 -0.00004 -0.00013 -0.00069 -0.00078 1.91923 A25 1.86914 0.00001 0.00261 0.00039 0.00298 1.87212 A26 1.92378 0.00027 -0.00669 0.00625 -0.00042 1.92336 A27 1.85278 0.00001 0.00497 -0.00364 0.00132 1.85410 A28 2.10554 0.00043 0.00208 0.00123 0.00331 2.10886 A29 2.02745 -0.00025 0.00021 -0.00204 -0.00181 2.02564 A30 2.09939 -0.00016 -0.00073 -0.00068 -0.00138 2.09801 A31 2.06775 0.00010 -0.00011 -0.00128 -0.00140 2.06635 A32 2.11052 0.00047 0.00008 0.00304 0.00312 2.11365 A33 2.09054 -0.00057 0.00057 -0.00236 -0.00178 2.08876 A34 2.06754 0.00016 0.00001 -0.00118 -0.00117 2.06637 A35 2.09058 -0.00062 0.00053 -0.00243 -0.00189 2.08868 A36 2.11076 0.00045 0.00004 0.00292 0.00297 2.11373 A37 2.10535 0.00067 0.00222 0.00140 0.00362 2.10897 A38 2.02755 -0.00036 0.00019 -0.00194 -0.00173 2.02581 A39 2.09981 -0.00022 -0.00082 -0.00068 -0.00147 2.09834 A40 1.74426 0.00289 0.00883 -0.00795 0.00087 1.74513 A41 1.74930 0.00147 0.00631 -0.00964 -0.00335 1.74596 D1 -0.00253 -0.00004 -0.00014 -0.00144 -0.00158 -0.00411 D2 -2.75148 -0.00046 -0.00112 -0.00754 -0.00866 -2.76014 D3 3.11306 0.00037 0.00467 0.00481 0.00948 3.12254 D4 0.36411 -0.00005 0.00370 -0.00129 0.00240 0.36651 D5 0.00391 0.00012 0.00043 0.00311 0.00355 0.00745 D6 -3.11712 -0.00020 -0.00339 -0.00181 -0.00520 -3.12231 D7 0.00018 -0.00005 -0.00018 -0.00074 -0.00092 -0.00074 D8 -2.71353 -0.00037 -0.00157 -0.00439 -0.00596 -2.71949 D9 2.71183 0.00075 0.00370 0.00551 0.00921 2.72104 D10 -0.00188 0.00043 0.00231 0.00186 0.00417 0.00229 D11 -2.41324 -0.00041 0.00031 0.00479 0.00510 -2.40813 D12 1.20842 -0.00119 -0.00264 -0.00226 -0.00492 1.20350 D13 0.00222 0.00012 0.00045 0.00268 0.00314 0.00536 D14 -3.11346 -0.00017 -0.00421 -0.00585 -0.01007 -3.12353 D15 2.75306 0.00000 -0.00078 0.00652 0.00574 2.75881 D16 -0.36262 -0.00030 -0.00545 -0.00202 -0.00746 -0.37008 D17 -1.20698 0.00074 0.00359 0.00146 0.00508 -1.20190 D18 2.41243 0.00049 0.00336 -0.00279 0.00058 2.41301 D19 -0.00379 -0.00015 -0.00055 -0.00357 -0.00411 -0.00791 D20 3.11730 0.00008 0.00316 0.00316 0.00633 3.12362 D21 0.39972 -0.00116 -0.00661 0.00016 -0.00648 0.39325 D22 -0.38950 -0.00129 -0.00262 -0.00483 -0.00743 -0.39693 D23 0.00054 -0.00020 0.00013 0.00009 0.00022 0.00076 D24 2.08796 -0.00034 0.00330 -0.00113 0.00217 2.09012 D25 -2.16909 -0.00033 0.00932 -0.00641 0.00290 -2.16619 D26 2.16660 0.00036 -0.00682 0.00767 0.00086 2.16746 D27 -2.02917 0.00022 -0.00365 0.00645 0.00280 -2.02637 D28 -0.00302 0.00023 0.00236 0.00117 0.00353 0.00050 D29 -2.08847 0.00011 -0.00197 0.00180 -0.00017 -2.08864 D30 -0.00106 -0.00003 0.00120 0.00058 0.00178 0.00072 D31 2.02508 -0.00002 0.00721 -0.00470 0.00251 2.02759 D32 -0.51881 0.00033 0.00284 -0.00398 -0.00115 -0.51997 D33 2.95772 0.00007 -0.00221 0.00007 -0.00214 2.95558 D34 -2.68467 0.00051 0.00724 -0.00729 -0.00002 -2.68470 D35 0.79186 0.00025 0.00220 -0.00323 -0.00101 0.79085 D36 1.59034 -0.00012 0.00353 -0.00639 -0.00288 1.58746 D37 -1.21631 -0.00038 -0.00152 -0.00234 -0.00387 -1.22018 D38 -1.61065 0.00020 0.00292 -0.00418 -0.00126 -1.61190 D39 0.59436 -0.00041 -0.00158 -0.00207 -0.00368 0.59069 D40 2.61238 0.00041 0.00091 -0.00028 0.00064 2.61302 D41 0.51807 -0.00003 -0.00293 0.00388 0.00095 0.51902 D42 -2.95957 0.00001 0.00205 -0.00103 0.00101 -2.95855 D43 -1.58936 0.00010 -0.00469 0.00576 0.00107 -1.58829 D44 1.21618 0.00013 0.00028 0.00085 0.00113 1.21732 D45 2.68566 -0.00007 -0.00854 0.00665 -0.00192 2.68374 D46 -0.79197 -0.00003 -0.00357 0.00173 -0.00186 -0.79383 D47 1.61523 -0.00079 -0.00274 0.00385 0.00109 1.61632 D48 -0.59094 -0.00061 0.00260 0.00195 0.00458 -0.58637 D49 -2.60941 -0.00077 0.00020 0.00038 0.00056 -2.60885 D50 -0.54150 -0.00001 0.00276 -0.00425 -0.00150 -0.54300 D51 2.78185 0.00002 -0.00073 -0.00021 -0.00094 2.78091 D52 2.94992 -0.00004 -0.00262 0.00110 -0.00153 2.94839 D53 -0.00991 0.00000 -0.00611 0.00514 -0.00097 -0.01088 D54 0.00031 0.00002 0.00029 0.00014 0.00042 0.00073 D55 -2.96207 -0.00001 -0.00341 0.00407 0.00067 -2.96140 D56 2.96228 0.00010 0.00369 -0.00329 0.00040 2.96268 D57 -0.00010 0.00007 0.00000 0.00064 0.00064 0.00055 D58 0.54118 0.00003 -0.00303 0.00422 0.00120 0.54238 D59 -2.94916 0.00028 0.00244 -0.00021 0.00223 -2.94693 D60 -2.78178 -0.00006 0.00075 -0.00033 0.00043 -2.78136 D61 0.01105 0.00020 0.00622 -0.00477 0.00146 0.01251 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.032701 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-8.211744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802418 -0.188208 0.359256 2 6 0 -2.197068 0.255053 0.074018 3 6 0 -2.195445 1.649795 0.073227 4 6 0 -0.799622 2.089708 0.359066 5 8 0 0.013417 0.949842 0.519391 6 1 0 -3.043669 -0.409342 0.262044 7 1 0 -3.040127 2.316396 0.262452 8 8 0 -0.248148 3.170489 0.487233 9 8 0 -0.253644 -1.270170 0.489055 10 6 0 -3.692150 0.189935 -2.223677 11 6 0 -3.691364 1.711410 -2.222745 12 6 0 -2.343440 2.311020 -2.018000 13 6 0 -1.205439 1.654034 -2.440396 14 6 0 -1.206200 0.244411 -2.440284 15 6 0 -2.345107 -0.411249 -2.018654 16 1 0 -4.409029 -0.193488 -1.450236 17 1 0 -4.074199 2.080646 -3.215784 18 1 0 -2.319819 3.397667 -1.831454 19 1 0 -0.263414 2.198558 -2.607631 20 1 0 -0.264635 -0.301081 -2.606925 21 1 0 -2.322770 -1.497618 -1.830514 22 1 0 -4.407551 2.094448 -1.448371 23 1 0 -4.074651 -0.177815 -3.217442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490936 0.000000 3 C 2.323918 1.394743 0.000000 4 C 2.277918 2.323804 1.491157 0.000000 5 O 1.409393 2.359519 2.359675 1.409266 0.000000 6 H 2.254231 1.092478 2.234990 3.360120 3.355500 7 H 3.360023 2.235037 1.092543 2.254016 3.355237 8 O 3.406530 3.531119 2.505170 1.220098 2.236230 9 O 1.220099 2.505086 3.531246 3.406430 2.236223 10 C 3.894238 2.742064 3.105976 4.318150 4.672591 11 C 4.315239 3.103065 2.740995 3.895000 4.671691 12 C 3.777862 2.936829 2.198261 2.843026 3.721013 13 C 3.375550 3.043477 2.701561 2.862077 3.277475 14 C 2.861403 2.702526 3.044905 3.377393 3.277923 15 C 2.843254 2.201171 2.940454 3.781119 3.722483 16 H 4.035088 2.723474 3.258617 4.638359 4.974401 17 H 5.350997 4.204665 3.812210 4.847937 5.651448 18 H 4.467686 3.677215 2.588114 2.969871 4.118532 19 H 3.845725 3.835032 3.349758 3.016729 3.378490 20 H 3.016651 3.351274 3.836295 3.846971 3.378754 21 H 2.970036 2.591312 3.680577 4.470251 4.119452 22 H 4.634114 3.253809 2.721468 4.035344 4.972642 23 H 4.847719 3.813975 4.207146 5.353399 5.652241 6 7 8 9 10 6 H 0.000000 7 H 2.725740 0.000000 8 O 4.547619 2.928336 0.000000 9 O 2.928617 4.547449 4.440663 0.000000 10 C 2.637892 3.335837 5.300367 4.616725 0.000000 11 C 3.330357 2.639378 4.618293 5.297320 1.521476 12 C 3.617913 2.384505 3.377149 4.845358 2.521968 13 C 3.865203 3.333195 3.433229 4.247184 2.893836 14 C 3.332607 3.867970 4.248548 3.432542 2.495964 15 C 2.385284 3.623058 4.848254 3.376473 1.489289 16 H 2.200615 3.332673 5.690612 4.710342 1.122113 17 H 4.399696 3.636346 5.434958 6.288915 2.169107 18 H 4.404544 2.464230 3.117650 5.607365 3.510936 19 H 4.771373 3.995172 3.243928 4.649906 3.992270 20 H 3.995715 4.773664 4.650364 3.244125 3.483653 21 H 2.466341 4.409286 5.609566 3.116635 2.208532 22 H 3.324855 2.201368 4.712224 5.685879 2.177170 23 H 3.636393 4.404655 6.291096 5.434285 1.126550 11 12 13 14 15 11 C 0.000000 12 C 1.489413 0.000000 13 C 2.496094 1.380252 0.000000 14 C 2.894037 2.396354 1.409624 0.000000 15 C 2.521853 2.722270 2.396269 1.380135 0.000000 16 H 2.177257 3.295690 3.828412 3.380838 2.151812 17 H 1.126511 2.117377 3.002167 3.492646 3.260740 18 H 2.208553 1.102796 2.157060 3.399094 3.813597 19 H 3.483718 2.164907 1.100857 2.176130 3.389902 20 H 3.992517 3.389888 2.176080 1.100853 2.164847 21 H 3.510663 3.813306 3.399014 2.157131 1.102766 22 H 1.122184 2.152193 3.381064 3.828208 3.295060 23 H 2.169217 3.260376 3.491683 3.001709 2.117287 16 17 18 19 20 16 H 0.000000 17 H 2.898440 0.000000 18 H 4.172112 2.593986 0.000000 19 H 4.924182 3.860808 2.503820 0.000000 20 H 4.304127 4.533885 4.301845 2.499640 0.000000 21 H 2.489547 4.217873 4.895285 4.301927 2.504084 22 H 2.287937 1.798629 2.490734 4.304485 4.923877 23 H 1.798630 2.258462 4.217163 4.532609 3.860589 21 22 23 21 H 0.000000 22 H 4.170765 0.000000 23 H 2.595098 2.898899 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 1.461128 1.140234 -0.247513 2 6 0 0.281445 0.696373 -1.043897 3 6 0 0.283338 -0.698368 -1.043093 4 6 0 1.465107 -1.137680 -0.246867 5 8 0 2.147736 0.002527 0.222147 6 1 0 -0.177663 1.360814 -1.779592 7 1 0 -0.172311 -1.364921 -1.779124 8 8 0 1.943748 -2.218207 0.056455 9 8 0 1.936996 2.222450 0.054147 10 6 0 -2.405955 0.758595 -0.502675 11 6 0 -2.403298 -0.762878 -0.503758 12 6 0 -1.312816 -1.361989 0.314939 13 6 0 -0.818284 -0.705257 1.423649 14 6 0 -0.820072 0.704365 1.423945 15 6 0 -1.317028 1.360277 0.315981 16 1 0 -2.355981 1.142751 -1.555797 17 1 0 -3.380027 -1.133314 -0.082090 18 1 0 -1.162053 -2.448419 0.200491 19 1 0 -0.277634 -1.249783 2.212999 20 1 0 -0.280352 1.249855 2.213261 21 1 0 -1.168083 2.446862 0.200914 22 1 0 -2.351447 -1.145181 -1.557538 23 1 0 -3.383666 1.125144 -0.079781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582527 0.8614072 0.6521316 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 468.9223031287 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) = -0.523673495465E-01 A.U. after 13 cycles Convg = 0.6344D-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 -0.000111947 0.000243393 -0.000242504 2 6 0.000829873 0.003185283 0.010576237 3 6 0.000887192 -0.003275780 0.010805217 4 6 -0.000069139 -0.000215998 -0.000513811 5 8 -0.000130996 -0.000008740 0.000251762 6 1 0.000033608 0.000342141 -0.000159512 7 1 0.000008342 -0.000362956 -0.000194980 8 8 0.000032372 0.000084663 0.000146901 9 8 0.000052073 -0.000095625 0.000064541 10 6 0.000067476 -0.000511274 -0.000084301 11 6 0.000058692 0.000510284 -0.000069697 12 6 -0.000690176 0.004180694 -0.010624525 13 6 -0.000034254 0.000394696 0.000114528 14 6 -0.000024676 -0.000376574 0.000134264 15 6 -0.000647425 -0.004108975 -0.010458561 16 1 -0.000181598 -0.000058333 0.000275724 17 1 0.000132896 -0.000066708 -0.000085729 18 1 -0.000072224 -0.000111228 0.000008007 19 1 -0.000047388 0.000008164 -0.000066308 20 1 -0.000043415 -0.000014417 -0.000068145 21 1 -0.000061501 0.000114489 0.000007279 22 1 -0.000122982 0.000063910 0.000253512 23 1 0.000135198 0.000078890 -0.000069900 ------------------------------------------------------------------- Cartesian Forces: Max 0.010805217 RMS 0.002720141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010411932 RMS 0.001334490 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 6 8 7 9 10 11 12 DE= -7.39D-05 DEPred=-8.21D-05 R= 9.00D-01 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.7707D+00 1.1047D-01 Trust test= 9.00D-01 RLast= 3.68D-02 DXMaxT set to 1.05D+00 ITU= 1 0 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00483 0.00885 0.00985 0.01165 0.01565 Eigenvalues --- 0.01608 0.01632 0.01923 0.02001 0.02152 Eigenvalues --- 0.02169 0.02305 0.02414 0.03870 0.03941 Eigenvalues --- 0.04596 0.04667 0.04990 0.05612 0.05907 Eigenvalues --- 0.07245 0.07533 0.07850 0.11518 0.11788 Eigenvalues --- 0.13053 0.14723 0.14825 0.15704 0.15813 Eigenvalues --- 0.16366 0.19970 0.20903 0.21360 0.23890 Eigenvalues --- 0.24816 0.24920 0.25025 0.28666 0.30947 Eigenvalues --- 0.30989 0.31040 0.31377 0.31904 0.33100 Eigenvalues --- 0.33285 0.33559 0.33604 0.33685 0.33834 Eigenvalues --- 0.36148 0.36697 0.39458 0.43008 0.46273 Eigenvalues --- 0.49657 0.51616 0.52029 0.66157 0.96965 Eigenvalues --- 1.063471000.000001000.000001000.000001000.00000 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 9 RFO step: Lambda=-1.26109534D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78734 0.12115 0.05161 0.03990 Iteration 1 RMS(Cart)= 0.00170986 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81746 -0.00016 -0.00013 -0.00022 -0.00034 2.81712 R2 2.66337 -0.00006 0.00003 -0.00002 0.00001 2.66338 R3 2.30565 0.00012 0.00004 0.00016 0.00020 2.30585 R4 2.63568 -0.00032 0.00025 -0.00061 -0.00036 2.63532 R5 2.06449 -0.00018 -0.00004 -0.00034 -0.00038 2.06411 R6 4.15961 0.01025 0.00000 0.00000 0.00000 4.15961 R7 2.81788 -0.00017 -0.00012 -0.00024 -0.00036 2.81751 R8 2.06461 -0.00012 -0.00010 -0.00021 -0.00031 2.06430 R9 4.15411 0.01041 0.00000 0.00000 0.00000 4.15411 R10 2.66313 -0.00005 0.00002 0.00000 0.00002 2.66314 R11 2.30565 0.00011 0.00004 0.00015 0.00019 2.30584 R12 4.15856 0.00045 -0.00764 0.00181 -0.00584 4.15272 R13 4.15998 0.00043 -0.00748 0.00132 -0.00616 4.15382 R14 2.87517 0.00073 0.00055 0.00114 0.00169 2.87686 R15 2.81435 0.00002 -0.00032 0.00075 0.00042 2.81477 R16 2.12049 0.00059 0.00011 0.00063 0.00074 2.12122 R17 2.12887 -0.00001 -0.00013 -0.00001 -0.00014 2.12873 R18 2.81458 -0.00002 -0.00035 0.00070 0.00035 2.81494 R19 2.12880 0.00001 -0.00013 0.00003 -0.00010 2.12869 R20 2.12062 0.00049 0.00014 0.00041 0.00055 2.12117 R21 2.60830 0.00011 0.00009 -0.00009 0.00000 2.60830 R22 2.08398 -0.00011 -0.00017 -0.00020 -0.00036 2.08362 R23 2.66380 0.00083 0.00049 0.00054 0.00103 2.66483 R24 2.08032 -0.00003 -0.00003 -0.00011 -0.00014 2.08018 R25 2.60808 0.00014 0.00008 -0.00008 0.00000 2.60808 R26 2.08031 -0.00002 -0.00003 -0.00009 -0.00013 2.08018 R27 2.08393 -0.00011 -0.00016 -0.00021 -0.00037 2.08356 A1 1.89985 -0.00004 0.00004 -0.00020 -0.00015 1.89970 A2 2.35284 0.00003 0.00017 -0.00013 0.00005 2.35289 A3 2.03042 0.00001 -0.00028 0.00036 0.00010 2.03052 A4 1.87164 0.00004 -0.00004 0.00011 0.00007 1.87171 A5 2.10733 0.00020 0.00021 0.00052 0.00072 2.10805 A6 2.22579 -0.00020 -0.00068 -0.00088 -0.00155 2.22423 A7 1.87129 0.00007 -0.00002 0.00023 0.00021 1.87151 A8 2.22577 -0.00024 -0.00066 -0.00090 -0.00156 2.22421 A9 2.10657 0.00022 0.00029 0.00067 0.00096 2.10753 A10 1.89994 -0.00005 0.00002 -0.00026 -0.00022 1.89971 A11 2.35260 0.00004 0.00018 -0.00011 0.00007 2.35267 A12 2.03059 0.00001 -0.00027 0.00035 0.00009 2.03068 A13 1.88203 -0.00002 -0.00001 0.00012 0.00011 1.88214 A14 1.86214 0.00066 -0.00013 0.00182 0.00169 1.86383 A15 1.85890 0.00076 -0.00024 0.00241 0.00217 1.86107 A16 1.98572 0.00018 0.00041 0.00045 0.00086 1.98658 A17 1.91942 -0.00043 0.00003 -0.00087 -0.00082 1.91860 A18 1.90409 0.00014 -0.00016 -0.00079 -0.00096 1.90313 A19 1.92306 0.00045 -0.00155 0.00124 -0.00031 1.92275 A20 1.87210 -0.00041 0.00006 -0.00049 -0.00044 1.87167 A21 1.85414 0.00007 0.00130 0.00045 0.00174 1.85588 A22 1.98573 0.00025 0.00035 0.00057 0.00092 1.98665 A23 1.90398 0.00016 -0.00018 -0.00066 -0.00084 1.90314 A24 1.91923 -0.00044 0.00005 -0.00082 -0.00075 1.91848 A25 1.87212 -0.00045 0.00006 -0.00047 -0.00041 1.87171 A26 1.92336 0.00039 -0.00146 0.00081 -0.00065 1.92271 A27 1.85410 0.00008 0.00125 0.00057 0.00181 1.85592 A28 2.10886 -0.00043 -0.00025 -0.00089 -0.00114 2.10772 A29 2.02564 0.00013 0.00058 -0.00030 0.00028 2.02592 A30 2.09801 0.00030 0.00008 0.00113 0.00122 2.09923 A31 2.06635 0.00019 0.00038 0.00083 0.00120 2.06756 A32 2.11365 -0.00011 -0.00068 0.00041 -0.00027 2.11338 A33 2.08876 -0.00007 0.00050 -0.00096 -0.00046 2.08830 A34 2.06637 0.00020 0.00035 0.00087 0.00122 2.06760 A35 2.08868 -0.00007 0.00051 -0.00096 -0.00044 2.08824 A36 2.11373 -0.00011 -0.00066 0.00036 -0.00030 2.11343 A37 2.10897 -0.00042 -0.00026 -0.00083 -0.00109 2.10788 A38 2.02581 0.00014 0.00056 -0.00025 0.00031 2.02612 A39 2.09834 0.00029 0.00008 0.00105 0.00114 2.09948 A40 1.74513 0.00174 0.00248 -0.00192 0.00055 1.74568 A41 1.74596 0.00164 0.00267 -0.00258 0.00009 1.74604 D1 -0.00411 0.00005 0.00113 -0.00075 0.00038 -0.00373 D2 -2.76014 0.00001 0.00247 0.00007 0.00255 -2.75759 D3 3.12254 -0.00004 -0.00183 0.00266 0.00083 3.12337 D4 0.36651 -0.00008 -0.00048 0.00347 0.00299 0.36951 D5 0.00745 -0.00012 -0.00201 -0.00028 -0.00229 0.00516 D6 -3.12231 -0.00005 0.00033 -0.00297 -0.00264 -3.12496 D7 -0.00074 0.00003 0.00016 0.00141 0.00157 0.00083 D8 -2.71949 -0.00014 0.00100 0.00119 0.00219 -2.71729 D9 2.72104 0.00020 -0.00103 0.00095 -0.00008 2.72096 D10 0.00229 0.00002 -0.00019 0.00073 0.00054 0.00284 D11 -2.40813 -0.00030 -0.00065 -0.00221 -0.00285 -2.41099 D12 1.20350 -0.00043 0.00078 -0.00154 -0.00076 1.20274 D13 0.00536 -0.00011 -0.00140 -0.00163 -0.00304 0.00232 D14 -3.12353 0.00009 0.00210 0.00009 0.00218 -3.12134 D15 2.75881 -0.00008 -0.00245 -0.00188 -0.00433 2.75448 D16 -0.37008 0.00012 0.00105 -0.00016 0.00089 -0.36919 D17 -1.20190 0.00040 -0.00085 0.00055 -0.00030 -1.20221 D18 2.41301 0.00025 0.00021 0.00046 0.00067 2.41367 D19 -0.00791 0.00014 0.00211 0.00115 0.00326 -0.00465 D20 3.12362 -0.00002 -0.00066 -0.00021 -0.00087 3.12275 D21 0.39325 0.00041 -0.00050 -0.00002 -0.00052 0.39273 D22 -0.39693 -0.00059 0.00123 -0.00089 0.00035 -0.39659 D23 0.00076 -0.00001 -0.00007 -0.00019 -0.00026 0.00050 D24 2.09012 -0.00031 0.00011 -0.00088 -0.00077 2.08935 D25 -2.16619 -0.00036 0.00154 -0.00104 0.00051 -2.16568 D26 2.16746 0.00038 -0.00179 0.00111 -0.00068 2.16678 D27 -2.02637 0.00008 -0.00160 0.00041 -0.00119 -2.02756 D28 0.00050 0.00002 -0.00017 0.00026 0.00009 0.00059 D29 -2.08864 0.00030 -0.00030 0.00070 0.00041 -2.08823 D30 0.00072 0.00000 -0.00011 0.00001 -0.00010 0.00062 D31 2.02759 -0.00006 0.00132 -0.00015 0.00117 2.02877 D32 -0.51997 0.00004 0.00114 0.00141 0.00255 -0.51742 D33 2.95558 -0.00001 -0.00013 0.00128 0.00115 2.95672 D34 -2.68470 0.00013 0.00199 0.00125 0.00324 -2.68145 D35 0.79085 0.00008 0.00072 0.00112 0.00184 0.79269 D36 1.58746 0.00005 0.00123 0.00035 0.00158 1.58904 D37 -1.22018 0.00000 -0.00005 0.00022 0.00018 -1.22000 D38 -1.61190 0.00059 0.00106 -0.00097 0.00008 -1.61182 D39 0.59069 0.00083 0.00050 -0.00012 0.00037 0.59106 D40 2.61302 0.00060 0.00049 0.00017 0.00066 2.61368 D41 0.51902 -0.00003 -0.00104 -0.00111 -0.00215 0.51687 D42 -2.95855 0.00002 0.00034 -0.00108 -0.00073 -2.95929 D43 -1.58829 -0.00006 -0.00109 -0.00030 -0.00139 -1.58968 D44 1.21732 -0.00002 0.00030 -0.00027 0.00003 1.21735 D45 2.68374 -0.00012 -0.00184 -0.00114 -0.00297 2.68077 D46 -0.79383 -0.00007 -0.00045 -0.00110 -0.00155 -0.79539 D47 1.61632 -0.00066 -0.00115 0.00030 -0.00084 1.61548 D48 -0.58637 -0.00094 -0.00060 -0.00042 -0.00101 -0.58738 D49 -2.60885 -0.00065 -0.00062 -0.00059 -0.00120 -2.61006 D50 -0.54300 0.00003 0.00114 0.00115 0.00229 -0.54071 D51 2.78091 -0.00004 -0.00022 -0.00047 -0.00070 2.78021 D52 2.94839 0.00002 -0.00039 0.00141 0.00102 2.94941 D53 -0.01088 -0.00005 -0.00175 -0.00021 -0.00197 -0.01285 D54 0.00073 0.00001 -0.00005 -0.00001 -0.00005 0.00068 D55 -2.96140 -0.00006 -0.00133 -0.00170 -0.00303 -2.96443 D56 2.96268 0.00006 0.00118 0.00174 0.00291 2.96558 D57 0.00055 0.00000 -0.00011 0.00004 -0.00007 0.00048 D58 0.54238 -0.00003 -0.00113 -0.00122 -0.00235 0.54003 D59 -2.94693 -0.00001 0.00028 -0.00135 -0.00107 -2.94800 D60 -2.78136 0.00004 0.00030 0.00036 0.00066 -2.78070 D61 0.01251 0.00006 0.00171 0.00023 0.00194 0.01446 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.008503 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-6.722278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802270 -0.188743 0.361725 2 6 0 -2.195951 0.254571 0.072812 3 6 0 -2.194190 1.649122 0.071401 4 6 0 -0.798869 2.089271 0.358317 5 8 0 0.013084 0.949370 0.523891 6 1 0 -3.043633 -0.408187 0.260585 7 1 0 -3.039753 2.314442 0.260250 8 8 0 -0.247882 3.170193 0.488359 9 8 0 -0.253758 -1.270813 0.492696 10 6 0 -3.692054 0.189620 -2.223301 11 6 0 -3.691435 1.711990 -2.222562 12 6 0 -2.343819 2.313102 -2.018838 13 6 0 -1.206135 1.654825 -2.440074 14 6 0 -1.206697 0.244659 -2.439990 15 6 0 -2.345067 -0.412657 -2.019488 16 1 0 -4.408318 -0.193048 -1.448354 17 1 0 -4.074551 2.080147 -3.215832 18 1 0 -2.320825 3.399742 -1.833320 19 1 0 -0.264371 2.199012 -2.609378 20 1 0 -0.265250 -0.300241 -2.608786 21 1 0 -2.322945 -1.499029 -1.832497 22 1 0 -4.406942 2.094352 -1.446803 23 1 0 -4.074865 -0.177256 -3.217186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490753 0.000000 3 C 2.323677 1.394553 0.000000 4 C 2.278019 2.323678 1.490964 0.000000 5 O 1.409397 2.359249 2.359335 1.409276 0.000000 6 H 2.254350 1.092278 2.233800 3.359437 3.354968 7 H 3.358952 2.233876 1.092378 2.254302 3.354510 8 O 3.406733 3.531077 2.505120 1.220200 2.236385 9 O 1.220203 2.505038 3.531117 3.406666 2.236379 10 C 3.895686 2.741292 3.104738 4.317864 4.674648 11 C 4.317244 3.103108 2.740065 3.894895 4.674190 12 C 3.781888 2.938437 2.198262 2.843911 3.725617 13 C 3.378155 3.042211 2.698850 2.861049 3.281654 14 C 2.863739 2.700537 3.042161 3.376306 3.281627 15 C 2.846144 2.201170 2.940325 3.782106 3.726228 16 H 4.034846 2.721925 3.256624 4.636935 4.974301 17 H 5.352999 4.204408 3.811488 4.848166 5.654463 18 H 4.472299 3.679815 2.590110 2.972702 4.124064 19 H 3.849436 3.834840 3.348605 3.017439 3.384665 20 H 3.020721 3.350581 3.834609 3.846845 3.384178 21 H 2.973872 2.592575 3.681339 4.471954 4.123622 22 H 4.634323 3.253076 2.720191 4.034436 4.973052 23 H 4.849600 3.813251 4.205638 5.352898 5.654757 6 7 8 9 10 6 H 0.000000 7 H 2.722632 0.000000 8 O 4.546746 2.928973 0.000000 9 O 2.929403 4.546411 4.441012 0.000000 10 C 2.635814 3.332925 5.300871 4.618592 0.000000 11 C 3.328786 2.636663 4.618820 5.299751 1.522370 12 C 3.618138 2.382974 3.378400 4.849805 2.523632 13 C 3.863416 3.330014 3.433702 4.250592 2.893719 14 C 3.330713 3.864633 4.248918 3.435898 2.495393 15 C 2.384691 3.621720 4.850185 3.379509 1.489513 16 H 2.197526 3.328634 5.689593 4.710587 1.122503 17 H 4.397736 3.634398 5.436233 6.291310 2.169220 18 H 4.405362 2.465313 3.120894 5.612238 3.512440 19 H 4.770584 3.993849 3.246450 4.654317 3.991957 20 H 3.995542 4.771352 4.651507 3.249820 3.483037 21 H 2.467857 4.408624 5.611942 3.120920 2.208783 22 H 3.322121 2.198107 4.711694 5.686382 2.177618 23 H 3.634785 4.401429 6.291444 5.436907 1.126477 11 12 13 14 15 11 C 0.000000 12 C 1.489600 0.000000 13 C 2.495454 1.380251 0.000000 14 C 2.893831 2.397681 1.410167 0.000000 15 C 2.523503 2.725759 2.397611 1.380135 0.000000 16 H 2.177725 3.296725 3.827809 3.380135 2.152075 17 H 1.126457 2.117191 3.001751 3.492211 3.261353 18 H 2.208752 1.102603 2.157642 3.400571 3.817019 19 H 3.483042 2.164684 1.100783 2.176274 3.390882 20 H 3.992116 3.390878 2.176239 1.100786 2.164613 21 H 3.512201 3.816740 3.400473 2.157662 1.102570 22 H 1.122476 2.152104 3.380079 3.827448 3.296117 23 H 2.169227 3.261049 3.491423 3.001406 2.117096 16 17 18 19 20 16 H 0.000000 17 H 2.898758 0.000000 18 H 4.173004 2.593882 0.000000 19 H 4.923639 3.859972 2.504600 0.000000 20 H 4.303848 4.532718 4.303094 2.499254 0.000000 21 H 2.490368 4.218085 4.898772 4.303113 2.504761 22 H 2.287401 1.800042 2.491048 4.303885 4.923200 23 H 1.800058 2.257403 4.217423 4.531660 3.859851 21 22 23 21 H 0.000000 22 H 4.171833 0.000000 23 H 2.594932 2.899092 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 1.463773 1.139412 -0.247075 2 6 0 0.282158 0.697266 -1.041202 3 6 0 0.282334 -0.697287 -1.040936 4 6 0 1.463640 -1.138607 -0.245495 5 8 0 2.150113 0.000610 0.220333 6 1 0 -0.176820 1.361085 -1.777242 7 1 0 -0.174437 -1.361545 -1.778101 8 8 0 1.942047 -2.219974 0.055605 9 8 0 1.941186 2.221038 0.054679 10 6 0 -2.405070 0.761545 -0.503285 11 6 0 -2.404160 -0.760823 -0.505522 12 6 0 -1.315674 -1.363137 0.313822 13 6 0 -0.820518 -0.706451 1.422278 14 6 0 -0.820802 0.703715 1.423821 15 6 0 -1.316919 1.362619 0.317256 16 1 0 -2.352617 1.145707 -1.556699 17 1 0 -3.381852 -1.129545 -0.084727 18 1 0 -1.167087 -2.449620 0.198894 19 1 0 -0.282509 -1.251779 2.212776 20 1 0 -0.282615 1.247474 2.215283 21 1 0 -1.167814 2.449149 0.203759 22 1 0 -2.350624 -1.141691 -1.560049 23 1 0 -3.382962 1.127854 -0.080799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582222 0.8609031 0.6515681 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 468.8662680398 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) = -0.523738040019E-01 A.U. after 13 cycles Convg = 0.3103D-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 0.000086060 -0.000009684 -0.000336274 2 6 0.000740818 0.003144251 0.010742579 3 6 0.000809089 -0.003134459 0.010780527 4 6 -0.000014809 -0.000002381 0.000076010 5 8 -0.000008782 -0.000009522 0.000062879 6 1 -0.000024396 0.000136549 -0.000131167 7 1 -0.000022110 -0.000164588 -0.000154631 8 8 -0.000016638 -0.000129890 -0.000048393 9 8 -0.000048747 0.000137503 0.000082882 10 6 0.000094793 -0.000067991 0.000107221 11 6 0.000091384 0.000068626 0.000103826 12 6 -0.000682272 0.003346684 -0.010747346 13 6 -0.000157172 0.000045949 -0.000043335 14 6 -0.000159386 -0.000053066 -0.000035952 15 6 -0.000650527 -0.003317111 -0.010527723 16 1 -0.000062437 -0.000007597 -0.000017737 17 1 0.000048509 -0.000021112 -0.000003539 18 1 -0.000026588 -0.000065155 0.000037995 19 1 0.000028319 0.000004691 0.000017101 20 1 0.000026272 -0.000004746 0.000015412 21 1 -0.000026570 0.000061625 0.000023476 22 1 -0.000072658 0.000022222 -0.000006598 23 1 0.000047849 0.000019202 0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.010780527 RMS 0.002698283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010540555 RMS 0.001344770 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 6 8 7 9 10 11 12 13 DE= -6.45D-06 DEPred=-6.72D-06 R= 9.60D-01 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.7707D+00 5.1402D-02 Trust test= 9.60D-01 RLast= 1.71D-02 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00482 0.00864 0.01030 0.01167 0.01601 Eigenvalues --- 0.01629 0.01683 0.01930 0.02018 0.02151 Eigenvalues --- 0.02268 0.02308 0.02652 0.03868 0.03917 Eigenvalues --- 0.04493 0.04639 0.04821 0.05616 0.05906 Eigenvalues --- 0.07243 0.07541 0.07850 0.09843 0.11938 Eigenvalues --- 0.13041 0.14728 0.14741 0.15714 0.15800 Eigenvalues --- 0.16357 0.19985 0.20265 0.21127 0.23989 Eigenvalues --- 0.24819 0.25014 0.25410 0.28483 0.30947 Eigenvalues --- 0.30990 0.31042 0.31387 0.31898 0.33009 Eigenvalues --- 0.33236 0.33559 0.33565 0.33685 0.33863 Eigenvalues --- 0.36065 0.36984 0.40044 0.43006 0.46304 Eigenvalues --- 0.48723 0.51957 0.52054 0.67890 0.96966 Eigenvalues --- 1.069541000.000001000.000001000.000001000.00000 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 9 RFO step: Lambda=-8.15287512D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87507 0.08802 0.01900 -0.00327 0.02118 Iteration 1 RMS(Cart)= 0.00071551 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81712 -0.00004 -0.00003 -0.00016 -0.00018 2.81693 R2 2.66338 -0.00003 0.00000 -0.00011 -0.00011 2.66326 R3 2.30585 -0.00013 0.00000 -0.00005 -0.00005 2.30580 R4 2.63532 -0.00007 0.00008 -0.00001 0.00007 2.63540 R5 2.06411 -0.00007 0.00001 -0.00017 -0.00016 2.06395 R6 4.15961 0.01040 0.00000 0.00000 0.00000 4.15961 R7 2.81751 -0.00005 -0.00002 -0.00015 -0.00017 2.81734 R8 2.06430 -0.00009 0.00000 -0.00016 -0.00016 2.06414 R9 4.15411 0.01054 0.00000 0.00000 0.00000 4.15411 R10 2.66314 -0.00002 0.00000 -0.00006 -0.00006 2.66309 R11 2.30584 -0.00013 0.00000 -0.00005 -0.00005 2.30579 R12 4.15272 0.00045 -0.00124 -0.00087 -0.00211 4.15061 R13 4.15382 0.00048 -0.00118 -0.00099 -0.00218 4.15164 R14 2.87686 0.00005 -0.00015 0.00057 0.00041 2.87728 R15 2.81477 -0.00013 -0.00001 -0.00003 -0.00004 2.81473 R16 2.12122 0.00035 -0.00005 0.00014 0.00009 2.12131 R17 2.12873 -0.00002 0.00000 -0.00006 -0.00006 2.12867 R18 2.81494 -0.00015 0.00000 -0.00010 -0.00011 2.81483 R19 2.12869 -0.00002 0.00000 -0.00002 -0.00003 2.12867 R20 2.12117 0.00039 -0.00004 0.00005 0.00001 2.12118 R21 2.60830 -0.00011 0.00002 -0.00020 -0.00018 2.60811 R22 2.08362 -0.00006 -0.00002 -0.00022 -0.00024 2.08338 R23 2.66483 0.00003 -0.00019 0.00040 0.00021 2.66504 R24 2.08018 0.00002 -0.00001 0.00006 0.00005 2.08023 R25 2.60808 -0.00012 0.00001 -0.00020 -0.00018 2.60789 R26 2.08018 0.00002 -0.00001 0.00007 0.00005 2.08024 R27 2.08356 -0.00006 -0.00002 -0.00022 -0.00024 2.08332 A1 1.89970 0.00000 -0.00001 -0.00003 -0.00003 1.89967 A2 2.35289 0.00004 0.00004 0.00007 0.00011 2.35300 A3 2.03052 -0.00004 -0.00006 -0.00009 -0.00015 2.03037 A4 1.87171 0.00001 0.00000 0.00010 0.00010 1.87181 A5 2.10805 0.00022 0.00002 0.00153 0.00154 2.10960 A6 2.22423 -0.00017 -0.00001 -0.00068 -0.00069 2.22355 A7 1.87151 0.00000 -0.00002 -0.00012 -0.00014 1.87136 A8 2.22421 -0.00016 -0.00001 -0.00110 -0.00111 2.22310 A9 2.10753 0.00021 -0.00001 0.00112 0.00111 2.10864 A10 1.89971 0.00000 0.00000 0.00009 0.00009 1.89980 A11 2.35267 0.00004 0.00003 0.00008 0.00011 2.35279 A12 2.03068 -0.00004 -0.00006 -0.00011 -0.00016 2.03052 A13 1.88214 -0.00001 0.00001 -0.00002 -0.00001 1.88213 A14 1.86383 0.00056 -0.00038 0.00174 0.00135 1.86518 A15 1.86107 0.00054 -0.00042 0.00213 0.00170 1.86277 A16 1.98658 0.00001 -0.00004 0.00007 0.00003 1.98661 A17 1.91860 -0.00032 0.00007 -0.00014 -0.00007 1.91853 A18 1.90313 0.00022 -0.00006 -0.00035 -0.00040 1.90273 A19 1.92275 0.00050 -0.00019 0.00075 0.00056 1.92330 A20 1.87167 -0.00034 0.00009 -0.00058 -0.00049 1.87118 A21 1.85588 -0.00008 0.00014 0.00023 0.00037 1.85626 A22 1.98665 0.00001 -0.00005 0.00008 0.00003 1.98668 A23 1.90314 0.00023 -0.00007 -0.00025 -0.00032 1.90282 A24 1.91848 -0.00034 0.00007 -0.00008 0.00000 1.91847 A25 1.87171 -0.00036 0.00010 -0.00053 -0.00044 1.87127 A26 1.92271 0.00053 -0.00017 0.00044 0.00027 1.92298 A27 1.85592 -0.00007 0.00013 0.00035 0.00048 1.85640 A28 2.10772 -0.00005 0.00009 -0.00044 -0.00035 2.10737 A29 2.02592 -0.00001 0.00012 -0.00026 -0.00014 2.02578 A30 2.09923 0.00005 -0.00015 0.00069 0.00054 2.09977 A31 2.06756 0.00001 -0.00005 0.00014 0.00009 2.06765 A32 2.11338 0.00000 -0.00010 0.00018 0.00009 2.11347 A33 2.08830 -0.00002 0.00014 -0.00039 -0.00025 2.08805 A34 2.06760 0.00002 -0.00005 0.00016 0.00011 2.06771 A35 2.08824 -0.00002 0.00014 -0.00038 -0.00023 2.08801 A36 2.11343 -0.00001 -0.00009 0.00016 0.00007 2.11350 A37 2.10788 -0.00006 0.00009 -0.00043 -0.00035 2.10753 A38 2.02612 0.00000 0.00011 -0.00024 -0.00013 2.02599 A39 2.09948 0.00005 -0.00014 0.00063 0.00048 2.09996 A40 1.74568 0.00187 0.00059 -0.00103 -0.00044 1.74524 A41 1.74604 0.00191 0.00064 -0.00130 -0.00066 1.74538 D1 -0.00373 0.00008 0.00047 0.00271 0.00317 -0.00055 D2 -2.75759 -0.00002 0.00045 0.00072 0.00118 -2.75641 D3 3.12337 -0.00002 -0.00077 -0.00180 -0.00256 3.12081 D4 0.36951 -0.00012 -0.00078 -0.00378 -0.00456 0.36495 D5 0.00516 -0.00007 -0.00058 -0.00163 -0.00221 0.00295 D6 -3.12496 0.00001 0.00039 0.00194 0.00233 -3.12263 D7 0.00083 -0.00006 -0.00017 -0.00260 -0.00277 -0.00194 D8 -2.71729 -0.00026 -0.00006 -0.00267 -0.00273 -2.72002 D9 2.72096 0.00017 -0.00014 0.00022 0.00007 2.72103 D10 0.00284 -0.00003 -0.00004 0.00015 0.00011 0.00295 D11 -2.41099 -0.00025 0.00038 0.00195 0.00234 -2.40865 D12 1.20274 -0.00044 0.00036 -0.00081 -0.00044 1.20230 D13 0.00232 0.00002 -0.00019 0.00169 0.00150 0.00383 D14 -3.12134 -0.00004 0.00045 -0.00259 -0.00214 -3.12348 D15 2.75448 0.00010 -0.00028 0.00113 0.00085 2.75533 D16 -0.36919 0.00004 0.00035 -0.00315 -0.00280 -0.37198 D17 -1.20221 0.00045 -0.00034 0.00065 0.00031 -1.20190 D18 2.41367 0.00029 -0.00022 0.00094 0.00071 2.41439 D19 -0.00465 0.00003 0.00048 0.00002 0.00050 -0.00415 D20 3.12275 0.00008 -0.00002 0.00341 0.00339 3.12613 D21 0.39273 0.00051 -0.00015 -0.00060 -0.00075 0.39198 D22 -0.39659 -0.00044 0.00027 0.00020 0.00047 -0.39612 D23 0.00050 0.00001 0.00000 -0.00012 -0.00012 0.00039 D24 2.08935 -0.00028 0.00004 -0.00092 -0.00088 2.08847 D25 -2.16568 -0.00042 0.00020 -0.00069 -0.00049 -2.16617 D26 2.16678 0.00043 -0.00023 0.00082 0.00058 2.16737 D27 -2.02756 0.00015 -0.00019 0.00001 -0.00018 -2.02774 D28 0.00059 0.00000 -0.00003 0.00024 0.00021 0.00081 D29 -2.08823 0.00029 -0.00005 0.00082 0.00077 -2.08747 D30 0.00062 0.00000 -0.00001 0.00001 0.00000 0.00062 D31 2.02877 -0.00015 0.00015 0.00025 0.00040 2.02916 D32 -0.51742 -0.00005 -0.00003 -0.00026 -0.00028 -0.51770 D33 2.95672 -0.00004 -0.00020 -0.00022 -0.00042 2.95631 D34 -2.68145 -0.00003 0.00006 -0.00071 -0.00065 -2.68211 D35 0.79269 -0.00002 -0.00011 -0.00068 -0.00078 0.79190 D36 1.58904 0.00000 -0.00006 -0.00105 -0.00111 1.58793 D37 -1.22000 0.00001 -0.00023 -0.00102 -0.00125 -1.22125 D38 -1.61182 0.00058 0.00022 -0.00019 0.00002 -1.61180 D39 0.59106 0.00073 0.00008 0.00034 0.00041 0.59147 D40 2.61368 0.00053 0.00016 0.00016 0.00032 2.61400 D41 0.51687 0.00003 0.00003 0.00047 0.00050 0.51736 D42 -2.95929 0.00004 0.00018 0.00059 0.00077 -2.95852 D43 -1.58968 -0.00001 0.00008 0.00111 0.00119 -1.58849 D44 1.21735 0.00000 0.00023 0.00123 0.00146 1.21881 D45 2.68077 0.00000 -0.00005 0.00077 0.00072 2.68149 D46 -0.79539 0.00000 0.00011 0.00089 0.00100 -0.79439 D47 1.61548 -0.00060 -0.00020 -0.00015 -0.00035 1.61513 D48 -0.58738 -0.00075 -0.00007 -0.00051 -0.00057 -0.58795 D49 -2.61006 -0.00055 -0.00017 -0.00029 -0.00046 -2.61051 D50 -0.54071 -0.00005 -0.00002 -0.00048 -0.00050 -0.54121 D51 2.78021 0.00000 -0.00005 0.00003 -0.00002 2.78020 D52 2.94941 -0.00004 -0.00024 -0.00041 -0.00064 2.94877 D53 -0.01285 0.00000 -0.00027 0.00010 -0.00016 -0.01302 D54 0.00068 0.00000 -0.00001 0.00004 0.00003 0.00070 D55 -2.96443 0.00003 -0.00001 0.00033 0.00032 -2.96411 D56 2.96558 -0.00004 0.00000 -0.00041 -0.00041 2.96517 D57 0.00048 -0.00001 0.00000 -0.00012 -0.00012 0.00036 D58 0.54003 0.00004 0.00003 0.00035 0.00038 0.54041 D59 -2.94800 0.00002 0.00025 0.00014 0.00039 -2.94761 D60 -2.78070 0.00001 0.00005 -0.00001 0.00005 -2.78065 D61 0.01446 -0.00001 0.00027 -0.00022 0.00006 0.01452 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002982 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-1.797925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802160 -0.188996 0.360147 2 6 0 -2.196047 0.254662 0.073258 3 6 0 -2.193940 1.649251 0.071292 4 6 0 -0.798883 2.088943 0.359717 5 8 0 0.012918 0.948892 0.524750 6 1 0 -3.044511 -0.407164 0.260291 7 1 0 -3.040216 2.313840 0.259034 8 8 0 -0.247164 3.169644 0.488233 9 8 0 -0.254148 -1.271076 0.492863 10 6 0 -3.691778 0.189437 -2.222706 11 6 0 -3.691371 1.712025 -2.222316 12 6 0 -2.343885 2.313387 -2.018874 13 6 0 -1.206526 1.655148 -2.440729 14 6 0 -1.206864 0.244870 -2.440383 15 6 0 -2.344699 -0.412638 -2.019053 16 1 0 -4.408413 -0.193097 -1.447968 17 1 0 -4.073913 2.079554 -3.216025 18 1 0 -2.321263 3.399829 -1.832893 19 1 0 -0.264736 2.199228 -2.610402 20 1 0 -0.265244 -0.299702 -2.609455 21 1 0 -2.322590 -1.498776 -1.831446 22 1 0 -4.407146 2.094465 -1.446835 23 1 0 -4.073917 -0.177282 -3.216871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490657 0.000000 3 C 2.323712 1.394591 0.000000 4 C 2.277941 2.323512 1.490873 0.000000 5 O 1.409338 2.359094 2.359311 1.409246 0.000000 6 H 2.255151 1.092194 2.233390 3.359059 3.355100 7 H 3.359063 2.233237 1.092295 2.254837 3.354894 8 O 3.406595 3.530930 2.505069 1.220174 2.236228 9 O 1.220176 2.504978 3.531122 3.406493 2.236202 10 C 3.894128 2.740970 3.104353 4.318087 4.674405 11 C 4.316310 3.103153 2.739869 3.895568 4.674452 12 C 3.781345 2.938914 2.198261 2.845189 3.726444 13 C 3.377763 3.043130 2.699124 2.863014 3.283277 14 C 2.862689 2.701290 3.042222 3.377516 3.282610 15 C 2.844299 2.201170 2.940010 3.782328 3.725997 16 H 4.034149 2.721981 3.256730 4.637255 4.974326 17 H 5.351606 4.204282 3.811287 4.848901 5.654554 18 H 4.471774 3.679832 2.589721 2.973820 4.124800 19 H 3.849234 3.835795 3.348998 3.019782 3.386681 20 H 3.019780 3.351457 3.834670 3.847906 3.385203 21 H 2.971584 2.591999 3.680630 4.471533 4.122782 22 H 4.634145 3.253386 2.720516 4.035248 4.973575 23 H 4.847637 3.812862 4.205063 5.352906 5.654221 6 7 8 9 10 6 H 0.000000 7 H 2.721007 0.000000 8 O 4.546500 2.930200 0.000000 9 O 2.930283 4.546259 4.440728 0.000000 10 C 2.634419 3.331165 5.300584 4.617869 0.000000 11 C 3.327572 2.635011 4.618906 5.299584 1.522589 12 C 3.617577 2.381962 3.378609 4.850175 2.523793 13 C 3.863525 3.329416 3.434078 4.251561 2.893496 14 C 3.331026 3.863763 4.248778 3.436523 2.495046 15 C 2.384361 3.620374 4.849627 3.378911 1.489493 16 H 2.196407 3.327244 5.689718 4.710284 1.122549 17 H 4.396386 3.633105 5.436343 6.290721 2.169159 18 H 4.404282 2.464230 3.121298 5.612438 3.512390 19 H 4.770881 3.993757 3.247084 4.655468 3.991766 20 H 3.996413 4.770671 4.651060 3.250856 3.482811 21 H 2.467419 4.406942 5.610922 3.119730 2.208579 22 H 3.321025 2.196956 4.712319 5.686536 2.177811 23 H 3.633618 4.399562 6.290767 5.435913 1.126444 11 12 13 14 15 11 C 0.000000 12 C 1.489544 0.000000 13 C 2.495073 1.380154 0.000000 14 C 2.893591 2.397759 1.410278 0.000000 15 C 2.523694 2.726025 2.397705 1.380038 0.000000 16 H 2.177902 3.297070 3.828010 3.380327 2.152498 17 H 1.126442 2.116801 3.000518 3.491082 3.260972 18 H 2.208512 1.102478 2.157779 3.400690 3.817081 19 H 3.482787 2.164671 1.100810 2.176242 3.390839 20 H 3.991900 3.390836 2.176217 1.100815 2.164593 21 H 3.512205 3.816827 3.400597 2.157765 1.102443 22 H 1.122482 2.152255 3.380058 3.827524 3.296466 23 H 2.169092 3.260619 3.490290 3.000189 2.116684 16 17 18 19 20 16 H 0.000000 17 H 2.898768 0.000000 18 H 4.172946 2.593831 0.000000 19 H 4.923874 3.858877 2.505048 0.000000 20 H 4.304214 4.531528 4.303114 2.498931 0.000000 21 H 2.490484 4.217657 4.898605 4.303112 2.505144 22 H 2.287563 1.800360 2.490767 4.304001 4.923320 23 H 1.800321 2.256835 4.216979 4.530504 3.858747 21 22 23 21 H 0.000000 22 H 4.171892 0.000000 23 H 2.594782 2.899121 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 1.462857 1.139366 -0.245576 2 6 0 0.282539 0.697182 -1.041428 3 6 0 0.282322 -0.697409 -1.040709 4 6 0 1.464375 -1.138575 -0.246464 5 8 0 2.150509 0.000615 0.219843 6 1 0 -0.177336 1.360244 -1.777466 7 1 0 -0.175787 -1.360763 -1.777734 8 8 0 1.941993 -2.219844 0.056131 9 8 0 1.941325 2.220884 0.054782 10 6 0 -2.404359 0.762126 -0.503580 11 6 0 -2.404108 -0.760461 -0.505920 12 6 0 -1.316089 -1.363316 0.313545 13 6 0 -0.821588 -0.706896 1.422331 14 6 0 -0.821288 0.703381 1.424032 15 6 0 -1.316228 1.362706 0.317312 16 1 0 -2.352156 1.146282 -1.557057 17 1 0 -3.381811 -1.128442 -0.084543 18 1 0 -1.167606 -2.449610 0.197901 19 1 0 -0.283988 -1.252312 2.213084 20 1 0 -0.283154 1.246617 2.215929 21 1 0 -1.166496 2.448991 0.203530 22 1 0 -2.350930 -1.141278 -1.560489 23 1 0 -3.381955 1.128390 -0.080457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582164 0.8608823 0.6515814 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 468.8679058741 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) = -0.523744828984E-01 A.U. after 11 cycles Convg = 0.6242D-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 -0.000097080 -0.000043780 0.000370501 2 6 0.000795131 0.003310947 0.010352317 3 6 0.000732910 -0.003325674 0.011026197 4 6 0.000071629 0.000075906 -0.000328328 5 8 0.000035525 0.000013231 -0.000036179 6 1 0.000019553 0.000034670 -0.000073914 7 1 -0.000007351 -0.000057372 -0.000071198 8 8 -0.000032516 -0.000060817 0.000102706 9 8 0.000013603 0.000045421 -0.000126400 10 6 0.000048408 0.000085868 0.000077623 11 6 0.000053510 -0.000087214 0.000087787 12 6 -0.000715857 0.003276557 -0.010766886 13 6 -0.000051850 -0.000014507 -0.000011808 14 6 -0.000060137 0.000006510 -0.000024707 15 6 -0.000757928 -0.003257620 -0.010558011 16 1 -0.000009846 -0.000006988 -0.000059949 17 1 -0.000005570 -0.000003704 0.000007874 18 1 0.000012649 0.000014156 0.000030438 19 1 0.000011190 0.000004713 0.000012360 20 1 0.000009246 -0.000003238 0.000011447 21 1 0.000006104 -0.000020455 0.000018011 22 1 -0.000061159 0.000019619 -0.000039190 23 1 -0.000010166 -0.000006227 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.011026197 RMS 0.002697675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010561215 RMS 0.001349924 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 6 8 7 9 10 11 12 13 14 DE= -6.79D-07 DEPred=-1.80D-06 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.17D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 0 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00482 0.00868 0.01127 0.01175 0.01450 Eigenvalues --- 0.01626 0.01902 0.01920 0.02000 0.02151 Eigenvalues --- 0.02301 0.02439 0.03612 0.03859 0.04026 Eigenvalues --- 0.04208 0.04620 0.04877 0.05692 0.05916 Eigenvalues --- 0.07241 0.07471 0.07853 0.08507 0.11937 Eigenvalues --- 0.13136 0.14729 0.14849 0.15713 0.15822 Eigenvalues --- 0.16359 0.19872 0.20052 0.21124 0.23916 Eigenvalues --- 0.24803 0.25015 0.25622 0.28733 0.30930 Eigenvalues --- 0.30989 0.31042 0.31382 0.31885 0.33177 Eigenvalues --- 0.33190 0.33559 0.33603 0.33685 0.33884 Eigenvalues --- 0.35975 0.37165 0.40169 0.43020 0.46271 Eigenvalues --- 0.48621 0.51956 0.52043 0.68116 0.96965 Eigenvalues --- 1.072041000.000001000.000001000.000001000.00000 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=-8.00425031D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64258 0.50174 -0.10453 -0.02252 -0.01727 Iteration 1 RMS(Cart)= 0.00067997 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81693 -0.00003 0.00001 -0.00010 -0.00008 2.81685 R2 2.66326 0.00006 0.00003 -0.00003 0.00000 2.66326 R3 2.30580 -0.00005 0.00004 -0.00009 -0.00004 2.30576 R4 2.63540 -0.00010 -0.00014 0.00023 0.00009 2.63548 R5 2.06395 -0.00003 -0.00001 -0.00008 -0.00009 2.06385 R6 4.15961 0.01047 0.00000 0.00000 0.00000 4.15961 R7 2.81734 -0.00001 0.00000 -0.00012 -0.00012 2.81722 R8 2.06414 -0.00004 0.00001 -0.00012 -0.00010 2.06404 R9 4.15411 0.01056 0.00000 0.00000 0.00000 4.15411 R10 2.66309 0.00004 0.00001 -0.00003 -0.00002 2.66307 R11 2.30579 -0.00006 0.00004 -0.00009 -0.00005 2.30575 R12 4.15061 0.00047 0.00108 -0.00131 -0.00023 4.15038 R13 4.15164 0.00052 0.00102 -0.00155 -0.00054 4.15111 R14 2.87728 -0.00005 -0.00002 0.00006 0.00003 2.87731 R15 2.81473 -0.00011 0.00019 -0.00026 -0.00007 2.81466 R16 2.12131 0.00029 0.00007 -0.00014 -0.00007 2.12124 R17 2.12867 0.00001 0.00003 -0.00002 0.00001 2.12868 R18 2.81483 -0.00006 0.00021 -0.00024 -0.00003 2.81480 R19 2.12867 -0.00001 0.00002 -0.00001 0.00001 2.12868 R20 2.12118 0.00039 0.00006 -0.00010 -0.00004 2.12114 R21 2.60811 -0.00006 0.00005 -0.00021 -0.00017 2.60795 R22 2.08338 0.00002 0.00005 -0.00013 -0.00009 2.08329 R23 2.66504 -0.00004 -0.00008 0.00011 0.00003 2.66507 R24 2.08023 0.00001 -0.00004 0.00009 0.00005 2.08028 R25 2.60789 -0.00005 0.00005 -0.00021 -0.00016 2.60773 R26 2.08024 0.00001 -0.00004 0.00009 0.00005 2.08029 R27 2.08332 0.00002 0.00005 -0.00013 -0.00009 2.08323 A1 1.89967 -0.00004 -0.00003 0.00007 0.00004 1.89971 A2 2.35300 0.00003 -0.00006 0.00014 0.00008 2.35308 A3 2.03037 0.00001 0.00012 -0.00020 -0.00008 2.03029 A4 1.87181 0.00003 -0.00001 -0.00010 -0.00011 1.87170 A5 2.10960 0.00012 -0.00047 0.00124 0.00078 2.11037 A6 2.22355 -0.00012 0.00012 -0.00074 -0.00063 2.22292 A7 1.87136 0.00004 0.00009 0.00002 0.00011 1.87147 A8 2.22310 -0.00012 0.00026 -0.00072 -0.00046 2.22264 A9 2.10864 0.00016 -0.00029 0.00154 0.00124 2.10988 A10 1.89980 -0.00004 -0.00008 0.00002 -0.00007 1.89973 A11 2.35279 0.00004 -0.00006 0.00017 0.00011 2.35290 A12 2.03052 0.00000 0.00012 -0.00021 -0.00009 2.03043 A13 1.88213 0.00001 0.00003 0.00000 0.00003 1.88216 A14 1.86518 0.00055 -0.00031 0.00154 0.00123 1.86641 A15 1.86277 0.00048 -0.00033 0.00174 0.00141 1.86418 A16 1.98661 0.00001 0.00004 -0.00010 -0.00007 1.98654 A17 1.91853 -0.00027 -0.00012 0.00023 0.00011 1.91863 A18 1.90273 0.00023 -0.00004 -0.00016 -0.00020 1.90252 A19 1.92330 0.00045 0.00008 0.00035 0.00044 1.92374 A20 1.87118 -0.00032 0.00011 -0.00041 -0.00030 1.87087 A21 1.85626 -0.00010 -0.00007 0.00009 0.00002 1.85628 A22 1.98668 -0.00002 0.00006 -0.00016 -0.00010 1.98658 A23 1.90282 0.00022 -0.00005 -0.00018 -0.00023 1.90259 A24 1.91847 -0.00031 -0.00013 0.00023 0.00010 1.91857 A25 1.87127 -0.00032 0.00010 -0.00042 -0.00032 1.87095 A26 1.92298 0.00052 0.00011 0.00048 0.00059 1.92356 A27 1.85640 -0.00009 -0.00009 0.00004 -0.00005 1.85635 A28 2.10737 0.00001 0.00000 -0.00012 -0.00013 2.10724 A29 2.02578 0.00000 0.00001 -0.00014 -0.00013 2.02565 A30 2.09977 -0.00001 -0.00004 0.00030 0.00026 2.10003 A31 2.06765 -0.00002 0.00009 -0.00017 -0.00008 2.06757 A32 2.11347 0.00001 0.00005 0.00011 0.00016 2.11362 A33 2.08805 0.00001 -0.00007 -0.00011 -0.00018 2.08787 A34 2.06771 0.00000 0.00009 -0.00015 -0.00006 2.06765 A35 2.08801 0.00000 -0.00008 -0.00010 -0.00018 2.08782 A36 2.11350 0.00000 0.00005 0.00009 0.00014 2.11364 A37 2.10753 0.00000 0.00001 -0.00010 -0.00009 2.10744 A38 2.02599 0.00000 0.00001 -0.00017 -0.00015 2.02584 A39 2.09996 -0.00001 -0.00003 0.00028 0.00025 2.10021 A40 1.74524 0.00190 -0.00013 -0.00077 -0.00091 1.74433 A41 1.74538 0.00198 -0.00017 -0.00065 -0.00082 1.74456 D1 -0.00055 -0.00009 -0.00112 -0.00041 -0.00154 -0.00209 D2 -2.75641 -0.00012 -0.00033 -0.00112 -0.00145 -2.75786 D3 3.12081 0.00008 0.00118 0.00068 0.00186 3.12267 D4 0.36495 0.00004 0.00197 -0.00002 0.00195 0.36690 D5 0.00295 0.00003 0.00056 -0.00029 0.00027 0.00322 D6 -3.12263 -0.00010 -0.00126 -0.00117 -0.00243 -3.12505 D7 -0.00194 0.00010 0.00119 0.00091 0.00210 0.00016 D8 -2.72002 -0.00015 0.00113 -0.00160 -0.00047 -2.72049 D9 2.72103 0.00022 0.00016 0.00227 0.00242 2.72345 D10 0.00295 -0.00004 0.00010 -0.00024 -0.00014 0.00280 D11 -2.40865 -0.00035 -0.00105 0.00018 -0.00087 -2.40952 D12 1.20230 -0.00045 -0.00002 -0.00097 -0.00099 1.20131 D13 0.00383 -0.00009 -0.00089 -0.00112 -0.00201 0.00182 D14 -3.12348 0.00000 0.00089 0.00088 0.00177 -3.12171 D15 2.75533 0.00007 -0.00068 0.00056 -0.00012 2.75521 D16 -0.37198 0.00016 0.00110 0.00256 0.00366 -0.36832 D17 -1.20190 0.00048 -0.00013 0.00020 0.00007 -1.20183 D18 2.41439 0.00023 -0.00030 -0.00219 -0.00249 2.41189 D19 -0.00415 0.00004 0.00017 0.00086 0.00103 -0.00312 D20 3.12613 -0.00003 -0.00123 -0.00073 -0.00196 3.12418 D21 0.39198 0.00055 0.00024 0.00015 0.00039 0.39237 D22 -0.39612 -0.00041 -0.00029 0.00146 0.00117 -0.39495 D23 0.00039 0.00002 0.00001 -0.00028 -0.00028 0.00011 D24 2.08847 -0.00024 0.00013 -0.00104 -0.00091 2.08756 D25 -2.16617 -0.00040 -0.00007 -0.00097 -0.00105 -2.16722 D26 2.16737 0.00041 0.00005 0.00029 0.00033 2.16770 D27 -2.02774 0.00015 0.00017 -0.00048 -0.00030 -2.02804 D28 0.00081 -0.00001 -0.00003 -0.00041 -0.00044 0.00037 D29 -2.08747 0.00027 -0.00013 0.00043 0.00030 -2.08717 D30 0.00062 0.00000 0.00000 -0.00034 -0.00034 0.00028 D31 2.02916 -0.00016 -0.00021 -0.00027 -0.00047 2.02869 D32 -0.51770 -0.00004 0.00029 -0.00063 -0.00034 -0.51804 D33 2.95631 -0.00003 0.00033 -0.00072 -0.00039 2.95592 D34 -2.68211 -0.00004 0.00036 -0.00113 -0.00077 -2.68287 D35 0.79190 -0.00003 0.00040 -0.00122 -0.00082 0.79108 D36 1.58793 0.00003 0.00034 -0.00119 -0.00085 1.58708 D37 -1.22125 0.00004 0.00038 -0.00128 -0.00090 -1.22215 D38 -1.61180 0.00061 -0.00018 -0.00013 -0.00031 -1.61211 D39 0.59147 0.00074 -0.00016 0.00016 -0.00001 0.59146 D40 2.61400 0.00054 -0.00003 -0.00010 -0.00013 2.61387 D41 0.51736 0.00001 -0.00032 0.00105 0.00074 0.51810 D42 -2.95852 0.00002 -0.00044 0.00123 0.00079 -2.95772 D43 -1.58849 -0.00003 -0.00036 0.00167 0.00131 -1.58718 D44 1.21881 -0.00002 -0.00048 0.00185 0.00137 1.22018 D45 2.68149 -0.00001 -0.00037 0.00161 0.00124 2.68274 D46 -0.79439 0.00000 -0.00049 0.00179 0.00130 -0.79309 D47 1.61513 -0.00058 0.00017 -0.00046 -0.00029 1.61485 D48 -0.58795 -0.00071 0.00011 -0.00076 -0.00064 -0.58860 D49 -2.61051 -0.00054 -0.00001 -0.00053 -0.00053 -2.61105 D50 -0.54121 -0.00002 0.00032 -0.00089 -0.00057 -0.54177 D51 2.78020 0.00001 -0.00010 0.00019 0.00009 2.78028 D52 2.94877 -0.00004 0.00044 -0.00099 -0.00055 2.94822 D53 -0.01302 -0.00001 0.00001 0.00009 0.00011 -0.01291 D54 0.00070 0.00001 -0.00001 -0.00008 -0.00010 0.00061 D55 -2.96411 0.00003 -0.00037 0.00092 0.00055 -2.96356 D56 2.96517 -0.00002 0.00042 -0.00112 -0.00071 2.96447 D57 0.00036 0.00000 0.00006 -0.00012 -0.00006 0.00030 D58 0.54041 0.00003 -0.00029 0.00085 0.00056 0.54098 D59 -2.94761 0.00002 -0.00032 0.00086 0.00054 -2.94707 D60 -2.78065 0.00000 0.00006 -0.00019 -0.00013 -2.78078 D61 0.01452 -0.00001 0.00003 -0.00019 -0.00015 0.01436 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.370106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801807 -0.188667 0.361204 2 6 0 -2.195651 0.254368 0.073378 3 6 0 -2.194088 1.649005 0.071837 4 6 0 -0.798923 2.089284 0.358520 5 8 0 0.013040 0.949534 0.524755 6 1 0 -3.044429 -0.407270 0.259363 7 1 0 -3.041114 2.312770 0.258791 8 8 0 -0.247761 3.170110 0.488132 9 8 0 -0.252967 -1.270480 0.492469 10 6 0 -3.691943 0.189619 -2.222476 11 6 0 -3.691189 1.712227 -2.222058 12 6 0 -2.343554 2.313130 -2.018366 13 6 0 -1.206569 1.654838 -2.440856 14 6 0 -1.207243 0.244545 -2.440786 15 6 0 -2.344973 -0.412657 -2.018973 16 1 0 -4.409004 -0.192865 -1.448160 17 1 0 -4.072878 2.079619 -3.216154 18 1 0 -2.320811 3.399386 -1.831592 19 1 0 -0.264503 2.198567 -2.610297 20 1 0 -0.265616 -0.300058 -2.609895 21 1 0 -2.323217 -1.498695 -1.831018 22 1 0 -4.407569 2.094911 -1.447287 23 1 0 -4.073726 -0.176778 -3.216901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490612 0.000000 3 C 2.323621 1.394638 0.000000 4 C 2.277955 2.323590 1.490811 0.000000 5 O 1.409336 2.359092 2.359196 1.409236 0.000000 6 H 2.255551 1.092144 2.233050 3.359302 3.355513 7 H 3.358894 2.232980 1.092240 2.255507 3.355145 8 O 3.406532 3.530984 2.505045 1.220149 2.236138 9 O 1.220154 2.504960 3.531044 3.406468 2.236128 10 C 3.895046 2.741173 3.104392 4.317387 4.674574 11 C 4.316847 3.103387 2.739939 3.894452 4.674183 12 C 3.781313 2.938668 2.198261 2.843515 3.725640 13 C 3.378444 3.043185 2.699788 2.862067 3.283253 14 C 2.864123 2.701494 3.042966 3.377262 3.283373 15 C 2.845483 2.201170 2.940187 3.781858 3.726438 16 H 4.035552 2.722871 3.257104 4.637346 4.975132 17 H 5.351870 4.204348 3.811321 4.847388 5.653867 18 H 4.471001 3.679092 2.589003 2.971380 4.123228 19 H 3.849338 3.835539 3.349502 3.018514 3.386099 20 H 3.021148 3.351474 3.835301 3.847708 3.386024 21 H 2.972658 2.591569 3.680427 4.471146 4.123298 22 H 4.635395 3.254628 2.721410 4.035257 4.974196 23 H 4.848549 3.813003 4.205035 5.351916 5.654222 6 7 8 9 10 6 H 0.000000 7 H 2.720042 0.000000 8 O 4.546574 2.930947 0.000000 9 O 2.931166 4.546213 4.440595 0.000000 10 C 2.633453 3.329870 5.300293 4.618373 0.000000 11 C 3.326863 2.633982 4.618198 5.299676 1.522608 12 C 3.616608 2.381603 3.377765 4.849444 2.523709 13 C 3.862797 3.329643 3.434288 4.251028 2.893378 14 C 3.330304 3.863722 4.249482 3.436558 2.494876 15 C 2.383292 3.619498 4.849751 3.379303 1.489455 16 H 2.196285 3.326110 5.689883 4.711681 1.122513 17 H 4.395627 3.632373 5.435294 6.290371 2.169010 18 H 4.402993 2.463589 3.119491 5.611140 3.512178 19 H 4.770045 3.994281 3.247220 4.654200 3.991694 20 H 3.995740 4.770704 4.651898 3.250621 3.482756 21 H 2.465979 4.405672 5.611035 3.120354 2.208406 22 H 3.321403 2.196671 4.712314 5.687639 2.177884 23 H 3.632766 4.398246 6.290226 5.436342 1.126449 11 12 13 14 15 11 C 0.000000 12 C 1.489528 0.000000 13 C 2.494895 1.380066 0.000000 14 C 2.893426 2.397641 1.410292 0.000000 15 C 2.523622 2.725787 2.397599 1.379953 0.000000 16 H 2.177969 3.297154 3.828190 3.380518 2.152756 17 H 1.126450 2.116550 2.999542 3.490065 3.260419 18 H 2.208372 1.102432 2.157821 3.400614 3.816722 19 H 3.482734 2.164708 1.100836 2.176165 3.390651 20 H 3.991774 3.390647 2.176140 1.100842 2.164623 21 H 3.512019 3.816481 3.400526 2.157800 1.102398 22 H 1.122461 2.152651 3.380421 3.827921 3.296820 23 H 2.168959 3.260310 3.489649 2.999432 2.116426 16 17 18 19 20 16 H 0.000000 17 H 2.898786 0.000000 18 H 4.172749 2.593942 0.000000 19 H 4.924063 3.858100 2.505345 0.000000 20 H 4.304507 4.530525 4.302961 2.498626 0.000000 21 H 2.490438 4.217138 4.898082 4.302944 2.505414 22 H 2.287776 1.800317 2.490764 4.304455 4.923750 23 H 1.800310 2.256397 4.216722 4.529947 3.858155 21 22 23 21 H 0.000000 22 H 4.172024 0.000000 23 H 2.594691 2.898889 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 1.463646 1.139258 -0.246477 2 6 0 0.282678 0.697372 -1.041446 3 6 0 0.282549 -0.697266 -1.041085 4 6 0 1.463547 -1.138696 -0.245536 5 8 0 2.150556 0.000383 0.219725 6 1 0 -0.178302 1.360018 -1.777094 7 1 0 -0.176628 -1.360023 -1.777903 8 8 0 1.941709 -2.219961 0.056109 9 8 0 1.941554 2.220634 0.055197 10 6 0 -2.404498 0.761649 -0.503878 11 6 0 -2.403806 -0.760958 -0.505635 12 6 0 -1.315369 -1.363035 0.313818 13 6 0 -0.821572 -0.706244 1.422589 14 6 0 -0.821871 0.704048 1.423913 15 6 0 -1.316557 1.362750 0.316814 16 1 0 -2.353024 1.145514 -1.557459 17 1 0 -3.381112 -1.128820 -0.083214 18 1 0 -1.166116 -2.449153 0.197947 19 1 0 -0.283488 -1.251061 2.213461 20 1 0 -0.283761 1.247564 2.215671 21 1 0 -1.166960 2.448928 0.202270 22 1 0 -2.351597 -1.142260 -1.560055 23 1 0 -3.382042 1.127575 -0.080329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582490 0.8608777 0.6516070 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 468.8721713738 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) = -0.523754879430E-01 A.U. after 11 cycles Convg = 0.5218D-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 -0.000030048 -0.000062840 -0.000005486 2 6 0.000741883 0.003470159 0.010541348 3 6 0.000767623 -0.003476431 0.010737750 4 6 -0.000066421 0.000051063 0.000153851 5 8 0.000043244 -0.000000327 -0.000063496 6 1 0.000031015 -0.000023613 0.000001714 7 1 0.000032179 0.000008742 -0.000017994 8 8 0.000013641 0.000005303 -0.000039788 9 8 -0.000000831 0.000001283 0.000007962 10 6 0.000026865 0.000122015 0.000033674 11 6 0.000033519 -0.000120099 0.000028728 12 6 -0.000817159 0.003354499 -0.010781744 13 6 0.000037732 -0.000008558 0.000010062 14 6 0.000033206 -0.000003272 0.000005362 15 6 -0.000802386 -0.003319895 -0.010570885 16 1 0.000008503 -0.000014104 -0.000039306 17 1 -0.000028802 0.000009321 0.000003178 18 1 0.000032694 0.000053749 0.000013550 19 1 -0.000011628 0.000011580 -0.000000626 20 1 -0.000013151 -0.000009400 0.000000176 21 1 0.000028197 -0.000057225 0.000008081 22 1 -0.000024754 0.000026262 -0.000022426 23 1 -0.000035122 -0.000018213 -0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781744 RMS 0.002700937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010615557 RMS 0.001354188 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 6 8 7 9 10 11 12 13 14 15 DE= -1.01D-06 DEPred=-1.37D-06 R= 7.34D-01 SS= 1.41D+00 RLast= 9.46D-03 DXNew= 1.7707D+00 2.8386D-02 Trust test= 7.34D-01 RLast= 9.46D-03 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 0 1 0 -1 0 1 1 1 1 0 0 Eigenvalues --- 0.00481 0.00880 0.01161 0.01176 0.01560 Eigenvalues --- 0.01630 0.01890 0.01988 0.02088 0.02151 Eigenvalues --- 0.02300 0.02462 0.03740 0.03859 0.04099 Eigenvalues --- 0.04422 0.04758 0.04988 0.05675 0.05916 Eigenvalues --- 0.07240 0.07453 0.07859 0.09260 0.11994 Eigenvalues --- 0.13104 0.14730 0.15154 0.15711 0.15837 Eigenvalues --- 0.16357 0.19766 0.20043 0.21084 0.23810 Eigenvalues --- 0.24801 0.25011 0.25651 0.28907 0.30911 Eigenvalues --- 0.30989 0.31044 0.31388 0.31919 0.33134 Eigenvalues --- 0.33384 0.33559 0.33685 0.33827 0.33890 Eigenvalues --- 0.36116 0.36499 0.40400 0.43018 0.46265 Eigenvalues --- 0.48977 0.51797 0.52044 0.67827 0.96969 Eigenvalues --- 1.071691000.000001000.000001000.000001000.00000 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=-7.60709162D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81252 0.11454 -0.00684 0.07374 0.00605 Iteration 1 RMS(Cart)= 0.00030145 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81685 -0.00002 0.00005 -0.00004 0.00001 2.81686 R2 2.66326 0.00007 0.00000 0.00008 0.00008 2.66333 R3 2.30576 0.00000 -0.00001 0.00001 0.00000 2.30576 R4 2.63548 -0.00016 -0.00001 -0.00007 -0.00009 2.63540 R5 2.06385 0.00000 0.00005 -0.00007 -0.00003 2.06383 R6 4.15961 0.01048 0.00000 0.00000 0.00000 4.15961 R7 2.81722 -0.00002 0.00006 -0.00006 0.00000 2.81723 R8 2.06404 -0.00002 0.00004 -0.00009 -0.00005 2.06399 R9 4.15411 0.01062 0.00000 0.00000 0.00000 4.15411 R10 2.66307 0.00007 0.00000 0.00008 0.00008 2.66315 R11 2.30575 0.00001 -0.00001 0.00001 0.00000 2.30575 R12 4.15038 0.00049 0.00064 0.00008 0.00072 4.15110 R13 4.15111 0.00053 0.00074 -0.00001 0.00073 4.15184 R14 2.87731 -0.00002 -0.00015 -0.00010 -0.00025 2.87706 R15 2.81466 -0.00004 -0.00003 0.00004 0.00000 2.81467 R16 2.12124 0.00032 -0.00004 -0.00001 -0.00005 2.12119 R17 2.12868 0.00002 0.00001 0.00006 0.00007 2.12875 R18 2.81480 -0.00005 -0.00003 0.00005 0.00002 2.81482 R19 2.12868 0.00001 0.00000 0.00004 0.00004 2.12872 R20 2.12114 0.00038 -0.00002 0.00004 0.00002 2.12116 R21 2.60795 0.00002 0.00004 -0.00002 0.00002 2.60797 R22 2.08329 0.00006 0.00006 0.00010 0.00017 2.08346 R23 2.66507 0.00002 -0.00005 0.00009 0.00004 2.66511 R24 2.08028 0.00000 0.00000 -0.00001 -0.00001 2.08026 R25 2.60773 0.00002 0.00004 -0.00002 0.00002 2.60775 R26 2.08029 -0.00001 0.00000 -0.00002 -0.00002 2.08027 R27 2.08323 0.00006 0.00007 0.00011 0.00017 2.08340 A1 1.89971 -0.00006 0.00002 -0.00007 -0.00006 1.89965 A2 2.35308 0.00003 -0.00003 0.00005 0.00002 2.35310 A3 2.03029 0.00003 0.00001 0.00002 0.00003 2.03032 A4 1.87170 0.00006 0.00000 0.00005 0.00005 1.87175 A5 2.11037 0.00008 -0.00035 0.00005 -0.00030 2.11007 A6 2.22292 -0.00009 0.00031 -0.00004 0.00026 2.22318 A7 1.87147 0.00005 -0.00003 0.00006 0.00003 1.87150 A8 2.22264 -0.00007 0.00031 -0.00006 0.00025 2.22289 A9 2.10988 0.00008 -0.00042 0.00012 -0.00030 2.10958 A10 1.89973 -0.00005 0.00003 -0.00007 -0.00004 1.89969 A11 2.35290 0.00003 -0.00004 0.00006 0.00002 2.35292 A12 2.03043 0.00002 0.00001 0.00002 0.00003 2.03046 A13 1.88216 0.00000 -0.00003 0.00004 0.00001 1.88217 A14 1.86641 0.00050 -0.00049 0.00041 -0.00009 1.86632 A15 1.86418 0.00046 -0.00061 0.00053 -0.00008 1.86410 A16 1.98654 0.00001 -0.00004 0.00007 0.00002 1.98657 A17 1.91863 -0.00026 0.00006 0.00011 0.00016 1.91880 A18 1.90252 0.00022 0.00015 -0.00008 0.00008 1.90260 A19 1.92374 0.00043 -0.00011 0.00008 -0.00003 1.92371 A20 1.87087 -0.00031 0.00011 -0.00001 0.00010 1.87097 A21 1.85628 -0.00010 -0.00017 -0.00019 -0.00036 1.85592 A22 1.98658 0.00001 -0.00004 0.00004 0.00000 1.98658 A23 1.90259 0.00022 0.00014 -0.00012 0.00002 1.90261 A24 1.91857 -0.00029 0.00005 0.00012 0.00016 1.91873 A25 1.87095 -0.00032 0.00011 -0.00003 0.00008 1.87103 A26 1.92356 0.00047 -0.00007 0.00016 0.00008 1.92364 A27 1.85635 -0.00009 -0.00018 -0.00020 -0.00037 1.85598 A28 2.10724 0.00000 0.00012 -0.00003 0.00009 2.10733 A29 2.02565 0.00003 0.00002 0.00012 0.00015 2.02580 A30 2.10003 -0.00002 -0.00018 -0.00004 -0.00022 2.09981 A31 2.06757 -0.00001 -0.00008 0.00004 -0.00004 2.06753 A32 2.11362 -0.00001 -0.00003 -0.00003 -0.00006 2.11356 A33 2.08787 0.00002 0.00010 0.00001 0.00011 2.08799 A34 2.06765 -0.00001 -0.00009 0.00003 -0.00006 2.06759 A35 2.08782 0.00002 0.00010 0.00001 0.00011 2.08793 A36 2.11364 -0.00001 -0.00003 -0.00002 -0.00005 2.11359 A37 2.10744 -0.00001 0.00011 -0.00001 0.00009 2.10754 A38 2.02584 0.00003 0.00002 0.00010 0.00013 2.02597 A39 2.10021 -0.00002 -0.00016 -0.00002 -0.00019 2.10002 A40 1.74433 0.00193 0.00015 -0.00043 -0.00028 1.74406 A41 1.74456 0.00198 0.00022 -0.00039 -0.00018 1.74438 D1 -0.00209 0.00001 0.00004 -0.00026 -0.00023 -0.00232 D2 -2.75786 -0.00007 0.00004 -0.00037 -0.00034 -2.75820 D3 3.12267 0.00003 -0.00029 -0.00006 -0.00035 3.12232 D4 0.36690 -0.00006 -0.00029 -0.00017 -0.00046 0.36644 D5 0.00322 0.00000 0.00027 0.00050 0.00077 0.00399 D6 -3.12505 -0.00001 0.00053 0.00034 0.00087 -3.12419 D7 0.00016 -0.00002 -0.00031 -0.00007 -0.00038 -0.00022 D8 -2.72049 -0.00018 0.00015 -0.00040 -0.00025 -2.72074 D9 2.72345 0.00013 -0.00051 0.00008 -0.00043 2.72302 D10 0.00280 -0.00003 -0.00005 -0.00025 -0.00030 0.00250 D11 -2.40952 -0.00030 0.00019 -0.00018 0.00001 -2.40951 D12 1.20131 -0.00045 0.00031 -0.00034 -0.00003 1.20128 D13 0.00182 0.00002 0.00049 0.00038 0.00087 0.00269 D14 -3.12171 -0.00006 -0.00029 -0.00002 -0.00031 -3.12202 D15 2.75521 0.00013 0.00027 0.00064 0.00090 2.75612 D16 -0.36832 0.00004 -0.00051 0.00023 -0.00028 -0.36860 D17 -1.20183 0.00047 -0.00004 0.00024 0.00020 -1.20163 D18 2.41189 0.00031 0.00036 -0.00011 0.00025 2.41214 D19 -0.00312 -0.00001 -0.00046 -0.00054 -0.00101 -0.00413 D20 3.12418 0.00005 0.00015 -0.00022 -0.00007 3.12410 D21 0.39237 0.00054 0.00006 0.00026 0.00032 0.39269 D22 -0.39495 -0.00046 -0.00024 0.00037 0.00013 -0.39482 D23 0.00011 0.00002 0.00008 -0.00011 -0.00003 0.00008 D24 2.08756 -0.00023 0.00028 -0.00020 0.00009 2.08764 D25 -2.16722 -0.00038 0.00017 -0.00044 -0.00026 -2.16748 D26 2.16770 0.00039 -0.00006 0.00013 0.00008 2.16777 D27 -2.02804 0.00014 0.00015 0.00004 0.00019 -2.02785 D28 0.00037 0.00000 0.00004 -0.00020 -0.00016 0.00021 D29 -2.08717 0.00024 -0.00014 -0.00008 -0.00022 -2.08739 D30 0.00028 0.00000 0.00006 -0.00017 -0.00011 0.00017 D31 2.02869 -0.00015 -0.00005 -0.00041 -0.00046 2.02823 D32 -0.51804 -0.00002 -0.00011 0.00022 0.00011 -0.51793 D33 2.95592 -0.00002 0.00002 0.00001 0.00003 2.95595 D34 -2.68287 -0.00002 -0.00007 -0.00003 -0.00010 -2.68297 D35 0.79108 -0.00002 0.00007 -0.00025 -0.00018 0.79091 D36 1.58708 0.00005 0.00013 0.00016 0.00029 1.58737 D37 -1.22215 0.00005 0.00027 -0.00006 0.00021 -1.22194 D38 -1.61211 0.00060 0.00006 -0.00012 -0.00006 -1.61217 D39 0.59146 0.00074 -0.00004 0.00010 0.00007 0.59153 D40 2.61387 0.00054 -0.00006 0.00003 -0.00003 2.61384 D41 0.51810 0.00000 -0.00001 -0.00006 -0.00007 0.51803 D42 -2.95772 0.00001 -0.00015 0.00010 -0.00005 -2.95777 D43 -1.58718 -0.00006 -0.00023 0.00008 -0.00015 -1.58733 D44 1.22018 -0.00004 -0.00037 0.00024 -0.00013 1.22005 D45 2.68274 -0.00001 -0.00004 0.00024 0.00021 2.68294 D46 -0.79309 0.00000 -0.00018 0.00041 0.00023 -0.79286 D47 1.61485 -0.00061 0.00014 -0.00004 0.00010 1.61494 D48 -0.58860 -0.00075 0.00022 -0.00029 -0.00008 -0.58867 D49 -2.61105 -0.00056 0.00023 -0.00023 0.00000 -2.61105 D50 -0.54177 -0.00001 -0.00003 0.00015 0.00012 -0.54166 D51 2.78028 0.00000 0.00005 -0.00001 0.00004 2.78032 D52 2.94822 -0.00003 0.00008 -0.00006 0.00002 2.94824 D53 -0.01291 -0.00002 0.00016 -0.00021 -0.00006 -0.01297 D54 0.00061 0.00000 0.00002 -0.00003 -0.00001 0.00060 D55 -2.96356 0.00001 0.00011 -0.00014 -0.00003 -2.96359 D56 2.96447 -0.00001 -0.00007 0.00012 0.00005 2.96451 D57 0.00030 0.00000 0.00002 0.00001 0.00003 0.00033 D58 0.54098 0.00000 0.00005 -0.00016 -0.00012 0.54086 D59 -2.94707 0.00001 -0.00006 0.00009 0.00003 -2.94704 D60 -2.78078 0.00000 -0.00003 -0.00005 -0.00008 -2.78086 D61 0.01436 0.00001 -0.00014 0.00020 0.00006 0.01443 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.963917D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4093 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.2202 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3946 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,15) 2.2012 -DE/DX = 0.0105 ! ! R7 R(3,4) 1.4908 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,12) 2.1983 -DE/DX = 0.0106 ! ! R10 R(4,5) 1.4092 -DE/DX = 0.0001 ! ! R11 R(4,8) 1.2201 -DE/DX = 0.0 ! ! R12 R(6,16) 2.1963 -DE/DX = 0.0005 ! ! R13 R(7,22) 2.1967 -DE/DX = 0.0005 ! ! R14 R(10,11) 1.5226 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4895 -DE/DX = 0.0 ! ! R16 R(10,16) 1.1225 -DE/DX = 0.0003 ! ! R17 R(10,23) 1.1264 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4895 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1264 -DE/DX = 0.0 ! ! R20 R(11,22) 1.1225 -DE/DX = 0.0004 ! ! R21 R(12,13) 1.3801 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1024 -DE/DX = 0.0001 ! ! R23 R(13,14) 1.4103 -DE/DX = 0.0 ! ! R24 R(13,19) 1.1008 -DE/DX = 0.0 ! ! R25 R(14,15) 1.38 -DE/DX = 0.0 ! ! R26 R(14,20) 1.1008 -DE/DX = 0.0 ! ! R27 R(15,21) 1.1024 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.8453 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 134.8217 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.3269 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2404 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 120.9155 -DE/DX = 0.0001 ! ! A6 A(3,2,6) 127.3638 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 107.2274 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.3477 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 120.8873 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 108.8467 -DE/DX = -0.0001 ! ! A11 A(3,4,8) 134.811 -DE/DX = 0.0 ! ! A12 A(5,4,8) 116.3353 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.8398 -DE/DX = 0.0 ! ! A14 A(2,6,16) 106.9373 -DE/DX = 0.0005 ! ! A15 A(3,7,22) 106.8096 -DE/DX = 0.0005 ! ! A16 A(11,10,15) 113.8206 -DE/DX = 0.0 ! ! A17 A(11,10,16) 109.9296 -DE/DX = -0.0003 ! ! A18 A(11,10,23) 109.0066 -DE/DX = 0.0002 ! ! A19 A(15,10,16) 110.2222 -DE/DX = 0.0004 ! ! A20 A(15,10,23) 107.1932 -DE/DX = -0.0003 ! ! A21 A(16,10,23) 106.3569 -DE/DX = -0.0001 ! ! A22 A(10,11,12) 113.8225 -DE/DX = 0.0 ! ! A23 A(10,11,17) 109.0104 -DE/DX = 0.0002 ! ! A24 A(10,11,22) 109.9261 -DE/DX = -0.0003 ! ! A25 A(12,11,17) 107.1978 -DE/DX = -0.0003 ! ! A26 A(12,11,22) 110.2121 -DE/DX = 0.0005 ! ! A27 A(17,11,22) 106.361 -DE/DX = -0.0001 ! ! A28 A(11,12,13) 120.7362 -DE/DX = 0.0 ! ! A29 A(11,12,18) 116.0613 -DE/DX = 0.0 ! ! A30 A(13,12,18) 120.3229 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.463 -DE/DX = 0.0 ! ! A32 A(12,13,19) 121.1017 -DE/DX = 0.0 ! ! A33 A(14,13,19) 119.6263 -DE/DX = 0.0 ! ! A34 A(13,14,15) 118.4674 -DE/DX = 0.0 ! ! A35 A(13,14,20) 119.6235 -DE/DX = 0.0 ! ! A36 A(15,14,20) 121.1028 -DE/DX = 0.0 ! ! A37 A(10,15,14) 120.7477 -DE/DX = 0.0 ! ! A38 A(10,15,21) 116.0721 -DE/DX = 0.0 ! ! A39 A(14,15,21) 120.3331 -DE/DX = 0.0 ! ! A40 A(6,16,10) 99.9429 -DE/DX = 0.0019 ! ! A41 A(7,22,11) 99.9558 -DE/DX = 0.002 ! ! D1 D(5,1,2,3) -0.1197 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -158.014 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) 178.9159 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 21.0217 -DE/DX = -0.0001 ! ! D5 D(2,1,5,4) 0.1844 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.0524 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -155.8726 -DE/DX = -0.0002 ! ! D9 D(6,2,3,4) 156.0424 -DE/DX = 0.0001 ! ! D10 D(6,2,3,7) 0.1606 -DE/DX = 0.0 ! ! D11 D(1,2,6,16) -138.0552 -DE/DX = -0.0003 ! ! D12 D(3,2,6,16) 68.8299 -DE/DX = -0.0004 ! ! D13 D(2,3,4,5) 0.1041 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) -178.8609 -DE/DX = -0.0001 ! ! D15 D(7,3,4,5) 157.8619 -DE/DX = 0.0001 ! ! D16 D(7,3,4,8) -21.1032 -DE/DX = 0.0 ! ! D17 D(2,3,7,22) -68.8599 -DE/DX = 0.0005 ! ! D18 D(4,3,7,22) 138.1913 -DE/DX = 0.0003 ! ! D19 D(3,4,5,1) -0.1787 -DE/DX = 0.0 ! ! D20 D(8,4,5,1) 179.0021 -DE/DX = 0.0001 ! ! D21 D(2,6,16,10) 22.4811 -DE/DX = 0.0005 ! ! D22 D(3,7,22,11) -22.6289 -DE/DX = -0.0005 ! ! D23 D(15,10,11,12) 0.0063 -DE/DX = 0.0 ! ! D24 D(15,10,11,17) 119.6082 -DE/DX = -0.0002 ! ! D25 D(15,10,11,22) -124.1725 -DE/DX = -0.0004 ! ! D26 D(16,10,11,12) 124.1999 -DE/DX = 0.0004 ! ! D27 D(16,10,11,17) -116.1982 -DE/DX = 0.0001 ! ! D28 D(16,10,11,22) 0.0211 -DE/DX = 0.0 ! ! D29 D(23,10,11,12) -119.5859 -DE/DX = 0.0002 ! ! D30 D(23,10,11,17) 0.016 -DE/DX = 0.0 ! ! D31 D(23,10,11,22) 116.2352 -DE/DX = -0.0002 ! ! D32 D(11,10,15,14) -29.6815 -DE/DX = 0.0 ! ! D33 D(11,10,15,21) 169.3615 -DE/DX = 0.0 ! ! D34 D(16,10,15,14) -153.7173 -DE/DX = 0.0 ! ! D35 D(16,10,15,21) 45.3258 -DE/DX = 0.0 ! ! D36 D(23,10,15,14) 90.9332 -DE/DX = 0.0 ! ! D37 D(23,10,15,21) -70.0238 -DE/DX = 0.0001 ! ! D38 D(11,10,16,6) -92.367 -DE/DX = 0.0006 ! ! D39 D(15,10,16,6) 33.8884 -DE/DX = 0.0007 ! ! D40 D(23,10,16,6) 149.7638 -DE/DX = 0.0005 ! ! D41 D(10,11,12,13) 29.6849 -DE/DX = 0.0 ! ! D42 D(10,11,12,18) -169.4651 -DE/DX = 0.0 ! ! D43 D(17,11,12,13) -90.9388 -DE/DX = -0.0001 ! ! D44 D(17,11,12,18) 69.9111 -DE/DX = 0.0 ! ! D45 D(22,11,12,13) 153.7095 -DE/DX = 0.0 ! ! D46 D(22,11,12,18) -45.4406 -DE/DX = 0.0 ! ! D47 D(10,11,22,7) 92.5239 -DE/DX = -0.0006 ! ! D48 D(12,11,22,7) -33.7241 -DE/DX = -0.0007 ! ! D49 D(17,11,22,7) -149.602 -DE/DX = -0.0006 ! ! D50 D(11,12,13,14) -31.0413 -DE/DX = 0.0 ! ! D51 D(11,12,13,19) 159.2984 -DE/DX = 0.0 ! ! D52 D(18,12,13,14) 168.9205 -DE/DX = 0.0 ! ! D53 D(18,12,13,19) -0.7397 -DE/DX = 0.0 ! ! D54 D(12,13,14,15) 0.0347 -DE/DX = 0.0 ! ! D55 D(12,13,14,20) -169.7994 -DE/DX = 0.0 ! ! D56 D(19,13,14,15) 169.8514 -DE/DX = 0.0 ! ! D57 D(19,13,14,20) 0.0173 -DE/DX = 0.0 ! ! D58 D(13,14,15,10) 30.9956 -DE/DX = 0.0 ! ! D59 D(13,14,15,21) -168.8545 -DE/DX = 0.0 ! ! D60 D(20,14,15,10) -159.3269 -DE/DX = 0.0 ! ! D61 D(20,14,15,21) 0.823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801807 -0.188667 0.361204 2 6 0 -2.195651 0.254368 0.073378 3 6 0 -2.194088 1.649005 0.071837 4 6 0 -0.798923 2.089284 0.358520 5 8 0 0.013040 0.949534 0.524755 6 1 0 -3.044429 -0.407270 0.259363 7 1 0 -3.041114 2.312770 0.258791 8 8 0 -0.247761 3.170110 0.488132 9 8 0 -0.252967 -1.270480 0.492469 10 6 0 -3.691943 0.189619 -2.222476 11 6 0 -3.691189 1.712227 -2.222058 12 6 0 -2.343554 2.313130 -2.018366 13 6 0 -1.206569 1.654838 -2.440856 14 6 0 -1.207243 0.244545 -2.440786 15 6 0 -2.344973 -0.412657 -2.018973 16 1 0 -4.409004 -0.192865 -1.448160 17 1 0 -4.072878 2.079619 -3.216154 18 1 0 -2.320811 3.399386 -1.831592 19 1 0 -0.264503 2.198567 -2.610297 20 1 0 -0.265616 -0.300058 -2.609895 21 1 0 -2.323217 -1.498695 -1.831018 22 1 0 -4.407569 2.094911 -1.447287 23 1 0 -4.073726 -0.176778 -3.216901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490612 0.000000 3 C 2.323621 1.394638 0.000000 4 C 2.277955 2.323590 1.490811 0.000000 5 O 1.409336 2.359092 2.359196 1.409236 0.000000 6 H 2.255551 1.092144 2.233050 3.359302 3.355513 7 H 3.358894 2.232980 1.092240 2.255507 3.355145 8 O 3.406532 3.530984 2.505045 1.220149 2.236138 9 O 1.220154 2.504960 3.531044 3.406468 2.236128 10 C 3.895046 2.741173 3.104392 4.317387 4.674574 11 C 4.316847 3.103387 2.739939 3.894452 4.674183 12 C 3.781313 2.938668 2.198261 2.843515 3.725640 13 C 3.378444 3.043185 2.699788 2.862067 3.283253 14 C 2.864123 2.701494 3.042966 3.377262 3.283373 15 C 2.845483 2.201170 2.940187 3.781858 3.726438 16 H 4.035552 2.722871 3.257104 4.637346 4.975132 17 H 5.351870 4.204348 3.811321 4.847388 5.653867 18 H 4.471001 3.679092 2.589003 2.971380 4.123228 19 H 3.849338 3.835539 3.349502 3.018514 3.386099 20 H 3.021148 3.351474 3.835301 3.847708 3.386024 21 H 2.972658 2.591569 3.680427 4.471146 4.123298 22 H 4.635395 3.254628 2.721410 4.035257 4.974196 23 H 4.848549 3.813003 4.205035 5.351916 5.654222 6 7 8 9 10 6 H 0.000000 7 H 2.720042 0.000000 8 O 4.546574 2.930947 0.000000 9 O 2.931166 4.546213 4.440595 0.000000 10 C 2.633453 3.329870 5.300293 4.618373 0.000000 11 C 3.326863 2.633982 4.618198 5.299676 1.522608 12 C 3.616608 2.381603 3.377765 4.849444 2.523709 13 C 3.862797 3.329643 3.434288 4.251028 2.893378 14 C 3.330304 3.863722 4.249482 3.436558 2.494876 15 C 2.383292 3.619498 4.849751 3.379303 1.489455 16 H 2.196285 3.326110 5.689883 4.711681 1.122513 17 H 4.395627 3.632373 5.435294 6.290371 2.169010 18 H 4.402993 2.463589 3.119491 5.611140 3.512178 19 H 4.770045 3.994281 3.247220 4.654200 3.991694 20 H 3.995740 4.770704 4.651898 3.250621 3.482756 21 H 2.465979 4.405672 5.611035 3.120354 2.208406 22 H 3.321403 2.196671 4.712314 5.687639 2.177884 23 H 3.632766 4.398246 6.290226 5.436342 1.126449 11 12 13 14 15 11 C 0.000000 12 C 1.489528 0.000000 13 C 2.494895 1.380066 0.000000 14 C 2.893426 2.397641 1.410292 0.000000 15 C 2.523622 2.725787 2.397599 1.379953 0.000000 16 H 2.177969 3.297154 3.828190 3.380518 2.152756 17 H 1.126450 2.116550 2.999542 3.490065 3.260419 18 H 2.208372 1.102432 2.157821 3.400614 3.816722 19 H 3.482734 2.164708 1.100836 2.176165 3.390651 20 H 3.991774 3.390647 2.176140 1.100842 2.164623 21 H 3.512019 3.816481 3.400526 2.157800 1.102398 22 H 1.122461 2.152651 3.380421 3.827921 3.296820 23 H 2.168959 3.260310 3.489649 2.999432 2.116426 16 17 18 19 20 16 H 0.000000 17 H 2.898786 0.000000 18 H 4.172749 2.593942 0.000000 19 H 4.924063 3.858100 2.505345 0.000000 20 H 4.304507 4.530525 4.302961 2.498626 0.000000 21 H 2.490438 4.217138 4.898082 4.302944 2.505414 22 H 2.287776 1.800317 2.490764 4.304455 4.923750 23 H 1.800310 2.256397 4.216722 4.529947 3.858155 21 22 23 21 H 0.000000 22 H 4.172024 0.000000 23 H 2.594691 2.898889 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 1.463646 1.139258 -0.246477 2 6 0 0.282678 0.697372 -1.041446 3 6 0 0.282549 -0.697266 -1.041085 4 6 0 1.463547 -1.138696 -0.245536 5 8 0 2.150556 0.000383 0.219725 6 1 0 -0.178302 1.360018 -1.777094 7 1 0 -0.176628 -1.360023 -1.777903 8 8 0 1.941709 -2.219961 0.056109 9 8 0 1.941554 2.220634 0.055197 10 6 0 -2.404498 0.761649 -0.503878 11 6 0 -2.403806 -0.760958 -0.505635 12 6 0 -1.315369 -1.363035 0.313818 13 6 0 -0.821572 -0.706244 1.422589 14 6 0 -0.821871 0.704048 1.423913 15 6 0 -1.316557 1.362750 0.316814 16 1 0 -2.353024 1.145514 -1.557459 17 1 0 -3.381112 -1.128820 -0.083214 18 1 0 -1.166116 -2.449153 0.197947 19 1 0 -0.283488 -1.251061 2.213461 20 1 0 -0.283761 1.247564 2.215671 21 1 0 -1.166960 2.448928 0.202270 22 1 0 -2.351597 -1.142260 -1.560055 23 1 0 -3.382042 1.127575 -0.080329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582490 0.8608777 0.6516070 ********************************************************************** 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 -- -1.55512 -1.45835 -1.44322 -1.36893 -1.23468 Alpha occ. eigenvalues -- -1.19128 -1.18540 -0.97058 -0.89560 -0.86708 Alpha occ. eigenvalues -- -0.83319 -0.81398 -0.68209 -0.66109 -0.64650 Alpha occ. eigenvalues -- -0.64452 -0.63031 -0.60006 -0.58854 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54820 -0.54307 -0.53069 -0.52256 Alpha occ. eigenvalues -- -0.47834 -0.47237 -0.45793 -0.45412 -0.44483 Alpha occ. eigenvalues -- -0.43100 -0.42483 -0.37130 -0.34395 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03056 0.05420 0.06702 Alpha virt. eigenvalues -- 0.06767 0.09047 0.10411 0.11489 0.11689 Alpha virt. eigenvalues -- 0.11834 0.12960 0.13627 0.13842 0.14086 Alpha virt. eigenvalues -- 0.14370 0.14588 0.15078 0.15320 0.15494 Alpha virt. eigenvalues -- 0.16056 0.16378 0.17799 0.18486 0.19344 Alpha virt. eigenvalues -- 0.19601 0.22729 0.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.199408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198405 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678440 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258201 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822576 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 C 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 H 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 0.822602 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.261979 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.262002 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138301 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.099764 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 C 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 H 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 4.149823 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150123 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.099482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.911449 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861456 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 H 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 C 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 0.847827 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847829 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861423 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.911499 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900371 Mulliken atomic charges: 1 1 C 0.321699 2 C -0.199408 3 C -0.198405 4 C 0.321560 5 O -0.258201 6 H 0.177424 7 H 0.177398 8 O -0.261979 9 O -0.262002 10 C -0.138345 11 C -0.138301 12 C -0.099764 13 C -0.149823 14 C -0.150123 15 C -0.099482 16 H 0.088551 17 H 0.099608 18 H 0.138544 19 H 0.152173 20 H 0.152171 21 H 0.138577 22 H 0.088501 23 H 0.099629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321699 2 C -0.021984 3 C -0.021007 4 C 0.321560 5 O -0.258201 8 O -0.261979 9 O -0.262002 10 C 0.049835 11 C 0.049808 12 C 0.038780 13 C 0.002350 14 C 0.002048 15 C 0.039095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6453 Y= -0.0027 Z= -2.0369 Tot= 6.0015 N-N= 4.688721713738D+02 E-N=-8.398828555705D+02 KE=-4.712762978143D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C10H10O3|LL4010|03-Dec-2012|0||# opt=( modredundant) am1 geom=connectivity||Title Card Required||0,1|C,-0.801 8074121,-0.1886671969,0.3612037559|C,-2.1956512913,0.2543682883,0.0733 783562|C,-2.1940875474,1.6490045549,0.0718370454|C,-0.7989231123,2.089 2839354,0.3585199733|O,0.0130397984,0.9495342577,0.5247548944|H,-3.044 4293718,-0.4072697491,0.2593631328|H,-3.041113586,2.3127698685,0.25879 08715|O,-0.2477606931,3.1701097117,0.4881317051|O,-0.2529668035,-1.270 4803819,0.492468733|C,-3.6919425001,0.1896193462,-2.222476334|C,-3.691 1886468,1.7122266127,-2.2220583236|C,-2.3435540745,2.3131298477,-2.018 3662373|C,-1.2065688849,1.6548376107,-2.4408562055|C,-1.2072434525,0.2 445453304,-2.4407863355|C,-2.344973217,-0.4126565672,-2.0189725238|H,- 4.4090035714,-0.1928645216,-1.4481600093|H,-4.0728780697,2.0796189431, -3.2161536616|H,-2.320811255,3.399386378,-1.831591697|H,-0.2645025515, 2.1985669409,-2.6102973151|H,-0.2656159532,-0.3000584628,-2.6098946619 |H,-2.3232168218,-1.498695361,-1.8310179247|H,-4.4075690266,2.09491134 91,-1.4472872533|H,-4.0737262959,-0.1767779246,-3.2169009951||Version= EM64W-G09RevC.01|State=1-A|HF=-0.0523755|RMSD=5.218e-009|RMSF=2.701e-0 03|Dipole=-2.1266098,0.0022927,-1.026013|PG=C01 [X(C10H10O3)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:03:45 2012.