Entering Link 1 = C:\G09W\l1.exe PID= 2540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_al der_product_opt.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=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; ----------- product opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30184 0.10636 1.2643 O -3.11163 1.3085 1.28877 C -2.28502 2.49914 1.31245 C -0.96809 2.07368 1.2758 C -0.87728 0.60594 1.34984 O -2.86448 -0.9583 1.24309 O -2.83262 3.5716 1.33421 C 1.30892 0.50878 2.15149 C 1.32395 1.8498 2.15433 C 0.04957 2.57645 2.22554 C -0.71559 1.93809 3.32892 C -0.74751 0.45922 3.37703 C -0.00209 -0.16987 2.2568 H -0.36009 3.00922 1.29962 H -0.84046 3.04907 3.45927 H -0.87242 -0.65174 3.50754 H -0.41175 -0.6028 1.33096 H 2.2999 2.35707 2.15422 H 2.28488 0.00151 2.15146 H -1.77777 0.87417 3.19466 H -1.74586 1.52315 3.14661 H -0.47178 0.35544 0.39186 H -0.611 2.34379 0.30398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4497 estimate D2E/DX2 ! ! R2 R(1,5) 1.512 estimate D2E/DX2 ! ! R3 R(1,6) 1.2044 estimate D2E/DX2 ! ! R4 R(2,3) 1.4496 estimate D2E/DX2 ! ! R5 R(3,4) 1.3844 estimate D2E/DX2 ! ! R6 R(3,7) 1.2044 estimate D2E/DX2 ! ! R7 R(4,5) 1.4724 estimate D2E/DX2 ! ! R8 R(4,10) 1.48 estimate D2E/DX2 ! ! R9 R(4,14) 1.116 estimate D2E/DX2 ! ! R10 R(4,23) 1.07 estimate D2E/DX2 ! ! R11 R(5,13) 1.48 estimate D2E/DX2 ! ! R12 R(5,17) 1.2954 estimate D2E/DX2 ! ! R13 R(5,22) 1.07 estimate D2E/DX2 ! ! R14 R(8,9) 1.3411 estimate D2E/DX2 ! ! R15 R(8,13) 1.48 estimate D2E/DX2 ! ! R16 R(8,19) 1.0999 estimate D2E/DX2 ! ! R17 R(9,10) 1.4687 estimate D2E/DX2 ! ! R18 R(9,18) 1.0999 estimate D2E/DX2 ! ! R19 R(10,11) 1.4867 estimate D2E/DX2 ! ! R20 R(10,14) 1.1011 estimate D2E/DX2 ! ! R21 R(10,15) 1.593 estimate D2E/DX2 ! ! R22 R(11,12) 1.48 estimate D2E/DX2 ! ! R23 R(11,15) 1.1256 estimate D2E/DX2 ! ! R24 R(11,21) 1.1256 estimate D2E/DX2 ! ! R25 R(12,13) 1.4854 estimate D2E/DX2 ! ! R26 R(12,16) 1.1256 estimate D2E/DX2 ! ! R27 R(12,20) 1.1256 estimate D2E/DX2 ! ! R28 R(13,16) 1.5981 estimate D2E/DX2 ! ! R29 R(13,17) 1.1011 estimate D2E/DX2 ! ! R30 R(20,21) 0.6515 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.5575 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1896 estimate D2E/DX2 ! ! A3 A(5,1,6) 137.1559 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.2747 estimate D2E/DX2 ! ! A5 A(2,3,4) 106.8324 estimate D2E/DX2 ! ! A6 A(2,3,7) 118.1902 estimate D2E/DX2 ! ! A7 A(4,3,7) 134.9626 estimate D2E/DX2 ! ! A8 A(3,4,5) 111.3262 estimate D2E/DX2 ! ! A9 A(3,4,10) 122.1875 estimate D2E/DX2 ! ! A10 A(3,4,14) 105.0729 estimate D2E/DX2 ! ! A11 A(3,4,23) 105.3026 estimate D2E/DX2 ! ! A12 A(5,4,10) 105.3047 estimate D2E/DX2 ! ! A13 A(5,4,14) 143.2222 estimate D2E/DX2 ! ! A14 A(5,4,23) 106.0653 estimate D2E/DX2 ! ! A15 A(10,4,23) 105.5217 estimate D2E/DX2 ! ! A16 A(14,4,23) 68.0348 estimate D2E/DX2 ! ! A17 A(1,5,4) 105.5692 estimate D2E/DX2 ! ! A18 A(1,5,13) 114.7463 estimate D2E/DX2 ! ! A19 A(1,5,17) 91.6878 estimate D2E/DX2 ! ! A20 A(1,5,22) 103.2407 estimate D2E/DX2 ! ! A21 A(4,5,13) 126.1442 estimate D2E/DX2 ! ! A22 A(4,5,17) 162.0928 estimate D2E/DX2 ! ! A23 A(4,5,22) 102.2233 estimate D2E/DX2 ! ! A24 A(13,5,22) 101.6439 estimate D2E/DX2 ! ! A25 A(17,5,22) 68.4271 estimate D2E/DX2 ! ! A26 A(9,8,13) 117.9234 estimate D2E/DX2 ! ! A27 A(9,8,19) 116.8216 estimate D2E/DX2 ! ! A28 A(13,8,19) 125.0658 estimate D2E/DX2 ! ! A29 A(8,9,10) 119.019 estimate D2E/DX2 ! ! A30 A(8,9,18) 118.1062 estimate D2E/DX2 ! ! A31 A(10,9,18) 122.8009 estimate D2E/DX2 ! ! A32 A(4,10,9) 113.4184 estimate D2E/DX2 ! ! A33 A(4,10,11) 88.6541 estimate D2E/DX2 ! ! A34 A(9,10,11) 105.6704 estimate D2E/DX2 ! ! A35 A(9,10,14) 118.4575 estimate D2E/DX2 ! ! A36 A(11,10,14) 126.9667 estimate D2E/DX2 ! ! A37 A(10,11,12) 117.6626 estimate D2E/DX2 ! ! A38 A(10,11,15) 73.6943 estimate D2E/DX2 ! ! A39 A(10,11,21) 120.6081 estimate D2E/DX2 ! ! A40 A(12,11,15) 168.5641 estimate D2E/DX2 ! ! A41 A(12,11,21) 67.4895 estimate D2E/DX2 ! ! A42 A(15,11,21) 106.3253 estimate D2E/DX2 ! ! A43 A(11,12,13) 112.8212 estimate D2E/DX2 ! ! A44 A(11,12,16) 172.9535 estimate D2E/DX2 ! ! A45 A(11,12,20) 69.2734 estimate D2E/DX2 ! ! A46 A(13,12,16) 74.0448 estimate D2E/DX2 ! ! A47 A(13,12,20) 119.5573 estimate D2E/DX2 ! ! A48 A(16,12,20) 106.3253 estimate D2E/DX2 ! ! A49 A(5,13,8) 103.8776 estimate D2E/DX2 ! ! A50 A(5,13,12) 86.7554 estimate D2E/DX2 ! ! A51 A(8,13,12) 107.6979 estimate D2E/DX2 ! ! A52 A(8,13,17) 116.7453 estimate D2E/DX2 ! ! A53 A(12,13,17) 127.8756 estimate D2E/DX2 ! ! A54 A(12,20,21) 109.5324 estimate D2E/DX2 ! ! A55 A(11,21,20) 113.5837 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 2.9755 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 179.999 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -5.7479 estimate D2E/DX2 ! ! D4 D(2,1,5,13) 137.6336 estimate D2E/DX2 ! ! D5 D(2,1,5,17) 179.088 estimate D2E/DX2 ! ! D6 D(2,1,5,22) -112.6867 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 178.1114 estimate D2E/DX2 ! ! D8 D(6,1,5,13) -38.5071 estimate D2E/DX2 ! ! D9 D(6,1,5,17) 2.9473 estimate D2E/DX2 ! ! D10 D(6,1,5,22) 71.1726 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 1.1944 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 179.9992 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -5.1261 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -130.6152 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -179.7609 estimate D2E/DX2 ! ! D16 D(2,3,4,23) 109.3817 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 176.3628 estimate D2E/DX2 ! ! D18 D(7,3,4,10) 50.8737 estimate D2E/DX2 ! ! D19 D(7,3,4,14) 1.728 estimate D2E/DX2 ! ! D20 D(7,3,4,23) -69.1294 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 6.9344 estimate D2E/DX2 ! ! D22 D(3,4,5,13) -130.9354 estimate D2E/DX2 ! ! D23 D(3,4,5,17) 171.0287 estimate D2E/DX2 ! ! D24 D(3,4,5,22) 114.6108 estimate D2E/DX2 ! ! D25 D(10,4,5,1) 141.3384 estimate D2E/DX2 ! ! D26 D(10,4,5,13) 3.4686 estimate D2E/DX2 ! ! D27 D(10,4,5,17) -54.5672 estimate D2E/DX2 ! ! D28 D(10,4,5,22) -110.9851 estimate D2E/DX2 ! ! D29 D(14,4,5,1) 178.261 estimate D2E/DX2 ! ! D30 D(14,4,5,13) 40.3912 estimate D2E/DX2 ! ! D31 D(14,4,5,17) -17.6447 estimate D2E/DX2 ! ! D32 D(14,4,5,22) -74.0625 estimate D2E/DX2 ! ! D33 D(23,4,5,1) -107.0985 estimate D2E/DX2 ! ! D34 D(23,4,5,13) 115.0317 estimate D2E/DX2 ! ! D35 D(23,4,5,17) 56.9959 estimate D2E/DX2 ! ! D36 D(23,4,5,22) 0.578 estimate D2E/DX2 ! ! D37 D(3,4,10,9) 170.9771 estimate D2E/DX2 ! ! D38 D(3,4,10,11) 64.4628 estimate D2E/DX2 ! ! D39 D(5,4,10,9) 42.8237 estimate D2E/DX2 ! ! D40 D(5,4,10,11) -63.6906 estimate D2E/DX2 ! ! D41 D(23,4,10,9) -69.1247 estimate D2E/DX2 ! ! D42 D(23,4,10,11) -175.639 estimate D2E/DX2 ! ! D43 D(1,5,13,8) 179.6579 estimate D2E/DX2 ! ! D44 D(1,5,13,12) -72.9063 estimate D2E/DX2 ! ! D45 D(4,5,13,8) -45.7028 estimate D2E/DX2 ! ! D46 D(4,5,13,12) 61.733 estimate D2E/DX2 ! ! D47 D(22,5,13,8) 69.0186 estimate D2E/DX2 ! ! D48 D(22,5,13,12) 176.4543 estimate D2E/DX2 ! ! D49 D(13,8,9,10) -1.5731 estimate D2E/DX2 ! ! D50 D(13,8,9,18) 175.3883 estimate D2E/DX2 ! ! D51 D(19,8,9,10) -176.8301 estimate D2E/DX2 ! ! D52 D(19,8,9,18) 0.1313 estimate D2E/DX2 ! ! D53 D(9,8,13,5) 42.8812 estimate D2E/DX2 ! ! D54 D(9,8,13,12) -48.1297 estimate D2E/DX2 ! ! D55 D(9,8,13,17) 103.8111 estimate D2E/DX2 ! ! D56 D(19,8,13,5) -142.2913 estimate D2E/DX2 ! ! D57 D(19,8,13,12) 126.6978 estimate D2E/DX2 ! ! D58 D(19,8,13,17) -81.3614 estimate D2E/DX2 ! ! D59 D(8,9,10,4) -47.5544 estimate D2E/DX2 ! ! D60 D(8,9,10,11) 47.8921 estimate D2E/DX2 ! ! D61 D(8,9,10,14) -101.7004 estimate D2E/DX2 ! ! D62 D(18,9,10,4) 135.6344 estimate D2E/DX2 ! ! D63 D(18,9,10,11) -128.919 estimate D2E/DX2 ! ! D64 D(18,9,10,14) 81.4885 estimate D2E/DX2 ! ! D65 D(4,10,11,12) 68.6394 estimate D2E/DX2 ! ! D66 D(4,10,11,15) -109.9094 estimate D2E/DX2 ! ! D67 D(4,10,11,21) -10.283 estimate D2E/DX2 ! ! D68 D(9,10,11,12) -45.3337 estimate D2E/DX2 ! ! D69 D(9,10,11,15) 136.1175 estimate D2E/DX2 ! ! D70 D(9,10,11,21) -124.2561 estimate D2E/DX2 ! ! D71 D(14,10,11,12) 100.8217 estimate D2E/DX2 ! ! D72 D(14,10,11,15) -77.7272 estimate D2E/DX2 ! ! D73 D(14,10,11,21) 21.8993 estimate D2E/DX2 ! ! D74 D(10,11,12,13) -1.124 estimate D2E/DX2 ! ! D75 D(10,11,12,16) -167.8287 estimate D2E/DX2 ! ! D76 D(10,11,12,20) -115.517 estimate D2E/DX2 ! ! D77 D(15,11,12,13) 171.8344 estimate D2E/DX2 ! ! D78 D(15,11,12,16) 5.1297 estimate D2E/DX2 ! ! D79 D(15,11,12,20) 57.4414 estimate D2E/DX2 ! ! D80 D(21,11,12,13) 112.7703 estimate D2E/DX2 ! ! D81 D(21,11,12,16) -53.9344 estimate D2E/DX2 ! ! D82 D(21,11,12,20) -1.6227 estimate D2E/DX2 ! ! D83 D(10,11,21,20) 112.6617 estimate D2E/DX2 ! ! D84 D(12,11,21,20) 2.8616 estimate D2E/DX2 ! ! D85 D(15,11,21,20) -166.931 estimate D2E/DX2 ! ! D86 D(11,12,13,5) -56.4182 estimate D2E/DX2 ! ! D87 D(11,12,13,8) 47.1192 estimate D2E/DX2 ! ! D88 D(11,12,13,17) -100.7292 estimate D2E/DX2 ! ! D89 D(16,12,13,5) 121.9004 estimate D2E/DX2 ! ! D90 D(16,12,13,8) -134.5622 estimate D2E/DX2 ! ! D91 D(16,12,13,17) 77.5894 estimate D2E/DX2 ! ! D92 D(20,12,13,5) 21.8824 estimate D2E/DX2 ! ! D93 D(20,12,13,8) 125.4197 estimate D2E/DX2 ! ! D94 D(20,12,13,17) -22.4286 estimate D2E/DX2 ! ! D95 D(11,12,20,21) 2.7485 estimate D2E/DX2 ! ! D96 D(13,12,20,21) -102.4491 estimate D2E/DX2 ! ! D97 D(16,12,20,21) 176.9428 estimate D2E/DX2 ! ! D98 D(12,20,21,11) -3.6894 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 -2.301836 0.106360 1.264297 2 8 0 -3.111631 1.308495 1.288772 3 6 0 -2.285017 2.499138 1.312446 4 6 0 -0.968087 2.073680 1.275797 5 6 0 -0.877276 0.605941 1.349840 6 8 0 -2.864477 -0.958298 1.243086 7 8 0 -2.832623 3.571595 1.334206 8 6 0 1.308918 0.508778 2.151492 9 6 0 1.323946 1.849797 2.154335 10 6 0 0.049569 2.576447 2.225535 11 6 0 -0.715588 1.938090 3.328920 12 6 0 -0.747512 0.459216 3.377032 13 6 0 -0.002093 -0.169869 2.256798 14 1 0 -0.360089 3.009222 1.299625 15 1 0 -0.840460 3.049073 3.459269 16 1 0 -0.872425 -0.651743 3.507544 17 1 0 -0.411750 -0.602799 1.330960 18 1 0 2.299900 2.357072 2.154216 19 1 0 2.284876 0.001512 2.151458 20 1 0 -1.777767 0.874169 3.194665 21 1 0 -1.745858 1.523150 3.146610 22 1 0 -0.471777 0.355438 0.391864 23 1 0 -0.611001 2.343794 0.303980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449654 0.000000 3 C 2.393321 1.449649 0.000000 4 C 2.376840 2.276062 1.384436 0.000000 5 C 1.512041 2.343001 2.359518 1.472409 0.000000 6 O 1.204373 2.280685 3.506345 3.576347 2.531246 7 O 3.506348 2.280687 1.204372 2.392417 3.552285 8 C 3.739866 4.574395 4.193077 2.898363 2.330565 9 C 4.120441 4.551544 3.762317 2.464826 2.653257 10 C 3.543221 3.532480 2.507987 1.480000 2.347079 11 C 3.183407 3.209301 2.616113 2.073030 2.391134 12 C 2.646523 3.266675 3.284466 2.659010 2.036633 13 C 2.519956 3.576571 3.636913 2.632303 1.480000 14 H 3.492597 3.234745 1.991406 1.116005 2.458814 15 H 3.951339 3.591502 2.645377 2.394834 3.227993 16 H 2.765880 3.712078 4.091689 3.523886 2.497494 17 H 2.019845 3.308199 3.623739 2.734244 1.295424 18 H 5.199388 5.579711 4.663713 3.395831 3.715903 19 H 4.672898 5.619139 5.275035 3.955051 3.317700 20 H 2.142545 2.366487 2.537828 2.403427 2.070316 21 H 2.420642 2.315809 2.146486 2.099512 2.196381 22 H 2.042620 2.946454 2.954786 1.994998 1.070000 23 H 2.964328 2.880072 1.960476 1.070000 2.045693 6 7 8 9 10 6 O 0.000000 7 O 4.530922 0.000000 8 C 4.516054 5.215474 0.000000 9 C 5.124321 4.573212 1.341107 0.000000 10 C 4.685221 3.176762 2.422126 1.468716 0.000000 11 C 4.166232 3.336024 2.743701 2.355238 1.486749 12 C 3.323345 4.267052 2.394433 2.778424 2.538493 13 C 3.137273 4.781384 1.480000 2.418249 2.746979 14 H 4.692161 2.535919 3.124657 2.216025 1.101101 15 H 5.006710 2.959330 3.575361 2.797458 1.592993 16 H 3.031505 5.138323 2.818500 3.593456 3.593720 17 H 2.479914 4.825578 2.206711 3.115416 3.334769 18 H 6.204243 5.337628 2.097199 1.099915 2.262123 19 H 5.316222 6.293027 1.099915 2.083160 3.410627 20 H 2.889210 3.442403 3.278619 3.413907 2.678828 21 H 3.321490 2.943127 3.369105 3.242685 2.276263 22 H 2.859283 4.099423 2.508122 2.926437 2.926949 23 H 4.106567 2.739428 3.235223 2.722474 2.045203 11 12 13 14 15 11 C 0.000000 12 C 1.480000 0.000000 13 C 2.470224 1.485369 0.000000 14 H 2.322013 3.311834 3.339305 0.000000 15 H 1.125552 2.592829 3.537002 2.212783 0.000000 16 H 2.600718 1.125552 1.598138 4.305817 3.701269 17 H 3.246579 2.329597 1.101101 3.612526 4.248489 18 H 3.263226 3.792605 3.419813 2.869001 3.470430 19 H 3.760258 3.302560 2.295800 4.094848 4.556943 20 H 1.509362 1.125553 2.263322 3.187388 2.383017 21 H 1.125552 1.477073 2.588203 2.745928 1.801650 22 H 3.345225 2.999672 1.993623 2.806969 4.098850 23 H 3.053817 3.607481 3.240797 1.223543 3.241283 16 17 18 19 20 16 H 0.000000 17 H 2.225339 0.000000 18 H 4.576910 4.097759 0.000000 19 H 3.497751 2.882742 2.355610 0.000000 20 H 1.801650 2.742413 4.461939 4.284259 0.000000 21 H 2.371353 3.097755 4.248344 4.421824 0.651540 22 H 3.298848 1.343028 3.846377 3.289464 3.135344 23 H 4.393678 3.126787 3.449187 4.157591 3.446331 21 22 23 21 H 0.000000 22 H 3.251993 0.000000 23 H 3.168896 1.995161 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 1.212713 1.260671 -0.246226 2 8 0 2.082112 0.132478 0.023626 3 6 0 1.391328 -1.125139 -0.183017 4 6 0 0.109907 -0.814090 -0.604764 5 6 0 -0.126096 0.638952 -0.573828 6 8 0 1.662214 2.370021 -0.112790 7 8 0 2.000357 -2.146682 0.006838 8 6 0 -2.450636 0.534243 -0.443131 9 6 0 -2.348862 -0.802954 -0.432432 10 6 0 -1.091762 -1.418270 0.012778 11 6 0 -0.738602 -0.734777 1.284996 12 6 0 -0.851089 0.740353 1.326693 13 6 0 -1.291054 1.321400 0.032422 14 1 0 -0.394833 -1.798769 -0.750068 15 1 0 -0.560585 -1.832891 1.456234 16 1 0 -0.866807 1.855626 1.477643 17 1 0 -0.669626 1.803271 -0.738325 18 1 0 -3.234633 -1.392296 -0.711536 19 1 0 -3.424892 0.955533 -0.731495 20 1 0 0.219815 0.418718 1.455470 21 1 0 0.259943 -0.229715 1.406192 22 1 0 -0.256235 0.869451 -1.610570 23 1 0 0.075314 -1.097806 -1.635885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3664432 1.0076431 0.6930930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 491.7393014295 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=895364. SCF Done: E(RAM1) = 0.796719892879 A.U. after 18 cycles Convg = 0.8837D-08 -V/T = 1.0167 ********************************************************************** 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 -- -1.77373 -1.51246 -1.49745 -1.39212 -1.34457 Alpha occ. eigenvalues -- -1.24004 -1.23220 -1.00230 -0.95458 -0.88384 Alpha occ. eigenvalues -- -0.84699 -0.82108 -0.72498 -0.69948 -0.69510 Alpha occ. eigenvalues -- -0.67885 -0.63719 -0.62259 -0.60289 -0.59551 Alpha occ. eigenvalues -- -0.58469 -0.55415 -0.54026 -0.51656 -0.48874 Alpha occ. eigenvalues -- -0.48065 -0.47618 -0.45666 -0.44165 -0.42900 Alpha occ. eigenvalues -- -0.39824 -0.38947 -0.36393 -0.31229 Alpha virt. eigenvalues -- -0.01528 0.00667 0.01324 0.03141 0.04063 Alpha virt. eigenvalues -- 0.04344 0.05679 0.06487 0.07127 0.07519 Alpha virt. eigenvalues -- 0.07961 0.09890 0.10412 0.10766 0.11346 Alpha virt. eigenvalues -- 0.12242 0.13692 0.13959 0.15131 0.15956 Alpha virt. eigenvalues -- 0.16141 0.16341 0.16778 0.18800 0.18875 Alpha virt. eigenvalues -- 0.19263 0.19859 0.20017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.697441 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.303755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.660463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.237297 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196441 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.218414 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.221092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.158818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.217639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.304420 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256655 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.135431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.707323 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.776471 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.787324 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.762558 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853212 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853823 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866237 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851448 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.912282 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.881954 Mulliken atomic charges: 1 1 C 0.302559 2 O -0.303755 3 C 0.339537 4 C -0.237297 5 C -0.196441 6 O -0.218414 7 O -0.221092 8 C -0.158818 9 C -0.139501 10 C -0.217639 11 C -0.304420 12 C -0.256655 13 C -0.135431 14 H 0.292677 15 H 0.223529 16 H 0.212676 17 H 0.237442 18 H 0.146788 19 H 0.146177 20 H 0.133763 21 H 0.148552 22 H 0.087718 23 H 0.118046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302559 2 O -0.303755 3 C 0.339537 4 C -0.119250 5 C -0.108723 6 O -0.218414 7 O -0.221092 8 C -0.012641 9 C 0.007286 10 C 0.075038 11 C 0.067661 12 C 0.089784 13 C 0.102010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3484 Y= -0.0051 Z= -3.2843 Tot= 4.0375 N-N= 4.917393014295D+02 E-N=-8.817821365705D+02 KE=-4.772217491020D+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 -0.036438935 0.069758974 0.007712340 2 8 -0.001676239 -0.004752755 -0.007655943 3 6 -0.133525688 -0.034622800 0.005509755 4 6 -0.003257909 -0.142223510 -0.104822929 5 6 -0.086094199 0.023135247 -0.156124278 6 8 -0.011387931 -0.012966091 -0.004090084 7 8 -0.024908906 0.022837232 -0.000984311 8 6 0.035595541 -0.019559981 0.011126835 9 6 0.027159959 0.014976141 -0.007185025 10 6 0.086886930 -0.045064882 0.043351577 11 6 0.039456538 0.101485382 0.095288076 12 6 0.039136975 -0.099984403 0.087621257 13 6 0.063190669 0.077121006 -0.014697657 14 1 0.098233975 0.209137747 0.008127087 15 1 -0.003670403 0.003416489 0.089049304 16 1 -0.002798451 -0.001750418 0.089491256 17 1 0.046451928 -0.163538617 0.015120014 18 1 -0.004916509 0.008915172 -0.000505520 19 1 -0.006660736 -0.011316630 -0.000345355 20 1 -0.081334278 -0.228162815 0.019299025 21 1 -0.065704025 0.231065827 -0.009025400 22 1 0.016368601 0.001888445 -0.077080501 23 1 0.009893093 0.000205241 -0.089179524 ------------------------------------------------------------------- Cartesian Forces: Max 0.231065827 RMS 0.074686134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.189385958 RMS 0.039415256 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 --- 0.00436 0.00666 0.01042 0.01064 0.01154 Eigenvalues --- 0.01482 0.01505 0.01860 0.01933 0.02077 Eigenvalues --- 0.02123 0.02192 0.02887 0.03740 0.04794 Eigenvalues --- 0.05103 0.05320 0.05850 0.06634 0.07314 Eigenvalues --- 0.07509 0.08172 0.08606 0.09096 0.09942 Eigenvalues --- 0.10614 0.10868 0.13182 0.13440 0.14144 Eigenvalues --- 0.15076 0.15928 0.15979 0.17169 0.18248 Eigenvalues --- 0.19603 0.22387 0.23091 0.23807 0.24265 Eigenvalues --- 0.24933 0.24990 0.25752 0.28709 0.29753 Eigenvalues --- 0.30232 0.30590 0.30612 0.31753 0.31964 Eigenvalues --- 0.32991 0.33691 0.33692 0.34364 0.36287 Eigenvalues --- 0.37230 0.37230 0.37356 0.46005 0.46327 Eigenvalues --- 0.51377 1.02656 1.02657 RFO step: Lambda=-4.08053319D-01 EMin= 4.36406852D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04717434 RMS(Int)= 0.00084693 Iteration 2 RMS(Cart)= 0.00102880 RMS(Int)= 0.00026939 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00026939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73945 -0.01622 0.00000 -0.01262 -0.01274 2.72671 R2 2.85734 0.04515 0.00000 0.02588 0.02594 2.88328 R3 2.27593 0.01685 0.00000 0.00502 0.00502 2.28096 R4 2.73944 -0.02301 0.00000 -0.01390 -0.01403 2.72541 R5 2.61620 0.14534 0.00000 0.07238 0.07241 2.68862 R6 2.27593 0.03164 0.00000 0.00943 0.00943 2.28536 R7 2.78245 0.04954 0.00000 0.02822 0.02794 2.81039 R8 2.79679 0.15926 0.00000 0.09171 0.09227 2.88907 R9 2.10894 0.15450 0.00000 0.09302 0.09268 2.20162 R10 2.02201 0.08435 0.00000 0.04620 0.04620 2.06820 R11 2.79679 0.11332 0.00000 0.06346 0.06360 2.86040 R12 2.44800 0.09025 0.00000 0.06072 0.06005 2.50805 R13 2.02201 0.07477 0.00000 0.04095 0.04095 2.06296 R14 2.53432 0.01895 0.00000 0.00784 0.00820 2.54252 R15 2.79679 0.01933 0.00000 0.00994 0.01007 2.80686 R16 2.07854 -0.00069 0.00000 -0.00040 -0.00040 2.07814 R17 2.77547 0.01732 0.00000 0.01009 0.01032 2.78579 R18 2.07854 -0.00025 0.00000 -0.00014 -0.00014 2.07839 R19 2.80955 0.09399 0.00000 0.05835 0.05819 2.86774 R20 2.08078 0.09756 0.00000 0.05269 0.05227 2.13305 R21 3.01032 0.07914 0.00000 0.06003 0.06005 3.07037 R22 2.79679 0.13137 0.00000 0.06640 0.06606 2.86285 R23 2.12699 -0.02109 0.00000 -0.01021 -0.01021 2.11677 R24 2.12699 0.05066 0.00000 0.03474 0.03485 2.16183 R25 2.80694 0.09820 0.00000 0.06215 0.06230 2.86924 R26 2.12698 -0.02132 0.00000 -0.01024 -0.01026 2.11672 R27 2.12699 0.05238 0.00000 0.03545 0.03562 2.16261 R28 3.02004 0.07517 0.00000 0.05650 0.05655 3.07659 R29 2.08078 0.10326 0.00000 0.06028 0.06045 2.14123 R30 1.23123 0.18939 0.00000 0.09453 0.09492 1.32615 A1 1.82487 0.04311 0.00000 0.02550 0.02547 1.85034 A2 2.06280 -0.02657 0.00000 -0.01595 -0.01593 2.04686 A3 2.39382 -0.01646 0.00000 -0.00943 -0.00941 2.38441 A4 1.94211 0.00482 0.00000 -0.00105 -0.00137 1.94074 A5 1.86458 0.00365 0.00000 0.00744 0.00737 1.87195 A6 2.06281 -0.01514 0.00000 -0.01236 -0.01233 2.05048 A7 2.35554 0.01148 0.00000 0.00492 0.00496 2.36050 A8 1.94301 -0.02644 0.00000 -0.01676 -0.01667 1.92633 A9 2.13257 0.02740 0.00000 0.01808 0.01781 2.15039 A10 1.83387 0.02644 0.00000 0.01518 0.01557 1.84944 A11 1.83788 -0.00106 0.00000 -0.00152 -0.00166 1.83622 A12 1.83791 -0.00379 0.00000 -0.00446 -0.00444 1.83347 A13 2.49970 -0.00163 0.00000 -0.00017 -0.00076 2.49894 A14 1.85119 0.00317 0.00000 0.00269 0.00281 1.85400 A15 1.84170 -0.00006 0.00000 0.00170 0.00183 1.84353 A16 1.18743 0.01517 0.00000 0.01445 0.01423 1.20166 A17 1.84253 -0.02479 0.00000 -0.01483 -0.01452 1.82801 A18 2.00270 0.03812 0.00000 0.02469 0.02436 2.02706 A19 1.60025 0.01961 0.00000 0.01144 0.01165 1.61191 A20 1.80189 -0.00112 0.00000 -0.00144 -0.00157 1.80032 A21 2.20163 -0.01702 0.00000 -0.01255 -0.01247 2.18917 A22 2.82905 0.00699 0.00000 0.00529 0.00466 2.83372 A23 1.78413 0.00470 0.00000 0.00258 0.00243 1.78657 A24 1.77402 0.00140 0.00000 0.00237 0.00248 1.77650 A25 1.19428 0.00633 0.00000 0.00737 0.00715 1.20143 A26 2.05815 0.01605 0.00000 0.00634 0.00600 2.06415 A27 2.03892 0.00508 0.00000 0.00665 0.00682 2.04574 A28 2.18281 -0.02136 0.00000 -0.01325 -0.01307 2.16974 A29 2.07727 0.01501 0.00000 0.00736 0.00708 2.08436 A30 2.06134 0.00286 0.00000 0.00409 0.00423 2.06557 A31 2.14328 -0.01807 0.00000 -0.01166 -0.01154 2.13174 A32 1.97952 -0.03539 0.00000 -0.02182 -0.02184 1.95768 A33 1.54731 0.06580 0.00000 0.05347 0.05377 1.60108 A34 1.84430 -0.01737 0.00000 -0.01365 -0.01388 1.83042 A35 2.06747 -0.02055 0.00000 -0.01283 -0.01303 2.05444 A36 2.21599 0.06296 0.00000 0.04938 0.04906 2.26505 A37 2.05360 -0.02126 0.00000 -0.01506 -0.01496 2.03864 A38 1.28621 0.01020 0.00000 0.01138 0.01124 1.29744 A39 2.10501 -0.00190 0.00000 0.00403 0.00424 2.10925 A40 2.94200 0.01150 0.00000 0.00407 0.00409 2.94608 A41 1.17791 0.02327 0.00000 0.01334 0.01336 1.19127 A42 1.85573 -0.01556 0.00000 -0.01029 -0.01031 1.84542 A43 1.96910 -0.01851 0.00000 -0.01132 -0.01102 1.95808 A44 3.01861 0.01248 0.00000 0.00362 0.00358 3.02219 A45 1.20905 0.02515 0.00000 0.01391 0.01379 1.22284 A46 1.29232 0.00656 0.00000 0.00808 0.00781 1.30014 A47 2.08667 -0.00148 0.00000 0.00448 0.00484 2.09150 A48 1.85573 -0.01720 0.00000 -0.01159 -0.01150 1.84423 A49 1.81301 -0.01584 0.00000 -0.00832 -0.00830 1.80471 A50 1.51417 0.07523 0.00000 0.05724 0.05738 1.57155 A51 1.87968 -0.02252 0.00000 -0.01755 -0.01793 1.86176 A52 2.03759 -0.00345 0.00000 -0.00270 -0.00324 2.03435 A53 2.23185 0.05024 0.00000 0.04350 0.04345 2.27530 A54 1.91170 -0.02391 0.00000 -0.01295 -0.01285 1.89885 A55 1.98241 -0.02461 0.00000 -0.01435 -0.01434 1.96807 D1 0.05193 -0.00533 0.00000 -0.00534 -0.00539 0.04654 D2 3.14157 -0.00446 0.00000 -0.00372 -0.00375 3.13782 D3 -0.10032 0.00322 0.00000 0.00347 0.00342 -0.09690 D4 2.40216 -0.01012 0.00000 -0.00612 -0.00623 2.39593 D5 3.12567 -0.00462 0.00000 -0.00435 -0.00413 3.12154 D6 -1.96675 0.00670 0.00000 0.00609 0.00608 -1.96067 D7 3.10863 0.00187 0.00000 0.00125 0.00118 3.10981 D8 -0.67208 -0.01147 0.00000 -0.00834 -0.00847 -0.68055 D9 0.05144 -0.00597 0.00000 -0.00657 -0.00637 0.04507 D10 1.24220 0.00535 0.00000 0.00386 0.00384 1.24604 D11 0.02085 0.00526 0.00000 0.00523 0.00527 0.02612 D12 3.14158 0.00507 0.00000 0.00537 0.00545 -3.13615 D13 -0.08947 -0.00159 0.00000 -0.00197 -0.00205 -0.09152 D14 -2.27967 0.00647 0.00000 0.00558 0.00583 -2.27384 D15 -3.13742 0.00986 0.00000 0.01024 0.01019 -3.12723 D16 1.90907 -0.01112 0.00000 -0.00768 -0.00753 1.90155 D17 3.07811 -0.00084 0.00000 -0.00185 -0.00198 3.07613 D18 0.88791 0.00722 0.00000 0.00570 0.00590 0.89381 D19 0.03016 0.01062 0.00000 0.01036 0.01026 0.04042 D20 -1.20654 -0.01036 0.00000 -0.00756 -0.00746 -1.21399 D21 0.12103 -0.00555 0.00000 -0.00372 -0.00360 0.11743 D22 -2.28525 -0.01645 0.00000 -0.01063 -0.01053 -2.29578 D23 2.98501 0.01484 0.00000 0.01807 0.01809 3.00310 D24 2.00034 -0.01290 0.00000 -0.00903 -0.00900 1.99134 D25 2.46682 0.00725 0.00000 0.00365 0.00357 2.47039 D26 0.06054 -0.00366 0.00000 -0.00326 -0.00337 0.05717 D27 -0.95238 0.02764 0.00000 0.02544 0.02525 -0.92713 D28 -1.93706 -0.00010 0.00000 -0.00166 -0.00184 -1.93889 D29 3.11124 -0.02274 0.00000 -0.02289 -0.02258 3.08866 D30 0.70496 -0.03364 0.00000 -0.02980 -0.02952 0.67544 D31 -0.30796 -0.00234 0.00000 -0.00111 -0.00090 -0.30886 D32 -1.29264 -0.03009 0.00000 -0.02821 -0.02799 -1.32062 D33 -1.86922 0.00689 0.00000 0.00479 0.00490 -1.86432 D34 2.00768 -0.00402 0.00000 -0.00212 -0.00204 2.00565 D35 0.99477 0.02728 0.00000 0.02657 0.02658 1.02135 D36 0.01009 -0.00046 0.00000 -0.00053 -0.00051 0.00958 D37 2.98411 -0.00732 0.00000 -0.00047 -0.00066 2.98345 D38 1.12509 -0.01390 0.00000 -0.00705 -0.00632 1.11877 D39 0.74741 0.01182 0.00000 0.01315 0.01318 0.76059 D40 -1.11161 0.00524 0.00000 0.00658 0.00752 -1.10409 D41 -1.20645 0.00986 0.00000 0.01129 0.01112 -1.19533 D42 -3.06548 0.00328 0.00000 0.00472 0.00546 -3.06001 D43 3.13562 -0.00173 0.00000 -0.00559 -0.00541 3.13021 D44 -1.27246 -0.00707 0.00000 -0.01002 -0.01018 -1.28264 D45 -0.79766 -0.01431 0.00000 -0.01357 -0.01338 -0.81104 D46 1.07744 -0.01965 0.00000 -0.01799 -0.01815 1.05930 D47 1.20460 -0.01623 0.00000 -0.01499 -0.01485 1.18975 D48 3.07971 -0.02157 0.00000 -0.01942 -0.01962 3.06009 D49 -0.02746 0.00178 0.00000 0.00175 0.00190 -0.02555 D50 3.06110 -0.00304 0.00000 -0.00308 -0.00285 3.05825 D51 -3.08627 0.00575 0.00000 0.00568 0.00570 -3.08056 D52 0.00229 0.00093 0.00000 0.00085 0.00095 0.00324 D53 0.74842 0.03380 0.00000 0.02494 0.02492 0.77334 D54 -0.84002 -0.03661 0.00000 -0.02973 -0.02966 -0.86968 D55 1.81185 0.01929 0.00000 0.02237 0.02189 1.83374 D56 -2.48345 0.03106 0.00000 0.02180 0.02195 -2.46150 D57 2.21129 -0.03935 0.00000 -0.03288 -0.03263 2.17867 D58 -1.42002 0.01655 0.00000 0.01923 0.01892 -1.40110 D59 -0.82998 -0.02242 0.00000 -0.02010 -0.02013 -0.85012 D60 0.83587 0.03292 0.00000 0.02732 0.02733 0.86321 D61 -1.77501 -0.02723 0.00000 -0.02467 -0.02400 -1.79900 D62 2.36727 -0.01810 0.00000 -0.01558 -0.01572 2.35154 D63 -2.25006 0.03724 0.00000 0.03184 0.03174 -2.21832 D64 1.42224 -0.02291 0.00000 -0.02015 -0.01959 1.40266 D65 1.19798 -0.02984 0.00000 -0.02211 -0.02218 1.17580 D66 -1.91828 -0.03480 0.00000 -0.02609 -0.02608 -1.94437 D67 -0.17947 -0.04714 0.00000 -0.03274 -0.03281 -0.21229 D68 -0.79122 -0.01071 0.00000 -0.01385 -0.01378 -0.80500 D69 2.37570 -0.01568 0.00000 -0.01783 -0.01768 2.35802 D70 -2.16868 -0.02802 0.00000 -0.02448 -0.02441 -2.19309 D71 1.75967 0.01878 0.00000 0.01597 0.01677 1.77644 D72 -1.35660 0.01381 0.00000 0.01199 0.01287 -1.34373 D73 0.38221 0.00147 0.00000 0.00534 0.00614 0.38835 D74 -0.01962 -0.00515 0.00000 -0.00328 -0.00312 -0.02274 D75 -2.92916 -0.01374 0.00000 -0.01421 -0.01424 -2.94340 D76 -2.01615 -0.01498 0.00000 -0.01482 -0.01479 -2.03094 D77 2.99908 0.01166 0.00000 0.01322 0.01339 3.01247 D78 0.08953 0.00308 0.00000 0.00228 0.00228 0.09181 D79 1.00254 0.00183 0.00000 0.00168 0.00172 1.00427 D80 1.96821 0.00642 0.00000 0.00989 0.01002 1.97823 D81 -0.94133 -0.00216 0.00000 -0.00105 -0.00109 -0.94243 D82 -0.02832 -0.00341 0.00000 -0.00166 -0.00165 -0.02997 D83 1.96632 -0.01408 0.00000 -0.01248 -0.01226 1.95405 D84 0.04995 -0.00051 0.00000 -0.00013 -0.00011 0.04983 D85 -2.91350 -0.01100 0.00000 -0.00394 -0.00392 -2.91741 D86 -0.98468 0.01075 0.00000 0.01001 0.01036 -0.97432 D87 0.82238 0.01736 0.00000 0.01895 0.01870 0.84109 D88 -1.75806 -0.02289 0.00000 -0.02037 -0.02105 -1.77911 D89 2.12756 0.01483 0.00000 0.01229 0.01262 2.14018 D90 -2.34855 0.02145 0.00000 0.02124 0.02096 -2.32760 D91 1.35419 -0.01881 0.00000 -0.01808 -0.01880 1.33539 D92 0.38192 0.03114 0.00000 0.02240 0.02279 0.40471 D93 2.18899 0.03776 0.00000 0.03135 0.03113 2.22012 D94 -0.39145 -0.00250 0.00000 -0.00797 -0.00863 -0.40008 D95 0.04797 -0.00041 0.00000 -0.00005 -0.00003 0.04794 D96 -1.78807 0.00877 0.00000 0.00757 0.00726 -1.78082 D97 3.08823 0.01046 0.00000 0.00332 0.00328 3.09151 D98 -0.06439 -0.00086 0.00000 -0.00034 -0.00035 -0.06475 Item Value Threshold Converged? Maximum Force 0.189386 0.000450 NO RMS Force 0.039415 0.000300 NO Maximum Displacement 0.243183 0.001800 NO RMS Displacement 0.047808 0.001200 NO Predicted change in Energy=-1.598925D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330570 0.115810 1.199802 2 8 0 -3.148273 1.304656 1.202313 3 6 0 -2.336483 2.495814 1.248679 4 6 0 -0.975920 2.079829 1.241185 5 6 0 -0.887466 0.597196 1.316784 6 8 0 -2.900635 -0.947602 1.166613 7 8 0 -2.908782 3.561117 1.261081 8 6 0 1.313247 0.503773 2.146079 9 6 0 1.332249 1.849069 2.152410 10 6 0 0.061434 2.590916 2.241186 11 6 0 -0.679390 1.956859 3.403980 12 6 0 -0.712735 0.442934 3.448830 13 6 0 0.000773 -0.181737 2.263068 14 1 0 -0.342101 3.055894 1.295114 15 1 0 -0.790647 3.062942 3.541578 16 1 0 -0.829486 -0.663569 3.578017 17 1 0 -0.415888 -0.643401 1.315887 18 1 0 2.307433 2.357622 2.146402 19 1 0 2.284019 -0.012844 2.138330 20 1 0 -1.773726 0.853070 3.323351 21 1 0 -1.741317 1.552236 3.272408 22 1 0 -0.459978 0.338761 0.346108 23 1 0 -0.595818 2.358914 0.253538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442914 0.000000 3 C 2.380513 1.442224 0.000000 4 C 2.386244 2.306842 1.422754 0.000000 5 C 1.525768 2.371677 2.389359 1.487192 0.000000 6 O 1.207030 2.266112 3.490288 3.588235 2.542008 7 O 3.494028 2.269896 1.209360 2.435275 3.587987 8 C 3.784621 4.630039 4.253713 2.922853 2.353634 9 C 4.162679 4.612391 3.833354 2.492234 2.681901 10 C 3.596153 3.610532 2.596944 1.528828 2.393711 11 C 3.312742 3.371660 2.771597 2.186489 2.499674 12 C 2.789718 3.423631 3.419289 2.760868 2.144750 13 C 2.579579 3.640200 3.696083 2.666994 1.513658 14 H 3.550660 3.309085 2.072053 1.165049 2.518549 15 H 4.067046 3.757943 2.822876 2.508515 3.322497 16 H 2.918320 3.859359 4.204587 3.606724 2.589607 17 H 2.062979 3.357641 3.680743 2.781223 1.327203 18 H 5.237637 5.636024 4.731908 3.417162 3.740955 19 H 4.710818 5.667603 5.332342 3.976349 3.332476 20 H 2.315834 2.567511 2.705469 2.544965 2.208448 21 H 2.589640 2.515177 2.310852 2.233842 2.337868 22 H 2.068239 2.982108 2.998129 2.024519 1.091671 23 H 2.989364 2.920044 2.009717 1.094447 2.078269 6 7 8 9 10 6 O 0.000000 7 O 4.509716 0.000000 8 C 4.563184 5.287353 0.000000 9 C 5.168218 4.659605 1.345445 0.000000 10 C 4.738108 3.274764 2.435620 1.474174 0.000000 11 C 4.286681 3.483655 2.768460 2.371653 1.517543 12 C 3.453841 4.396810 2.409453 2.799979 2.582938 13 C 3.194829 4.845456 1.485328 2.430895 2.773403 14 H 4.752956 2.616153 3.158740 2.234912 1.128760 15 H 5.116344 3.152038 3.594875 2.812466 1.624768 16 H 3.191427 5.247822 2.829211 3.608158 3.629397 17 H 2.507746 4.888302 2.234981 3.157240 3.397767 18 H 6.245676 5.425965 2.103607 1.099839 2.260071 19 H 5.357111 6.364585 1.099705 2.091120 3.424913 20 H 3.027188 3.588151 3.322255 3.465574 2.749364 21 H 3.468080 3.073111 3.420270 3.284709 2.322108 22 H 2.878327 4.149385 2.532085 2.959027 2.989213 23 H 4.132667 2.794681 3.266158 2.753743 2.106312 11 12 13 14 15 11 C 0.000000 12 C 1.514956 0.000000 13 C 2.517518 1.518335 0.000000 14 H 2.401866 3.406380 3.396580 0.000000 15 H 1.120148 2.622806 3.576154 2.290818 0.000000 16 H 2.630486 1.120120 1.628061 4.391309 3.726891 17 H 3.345283 2.411989 1.133090 3.700090 4.339485 18 H 3.265460 3.805754 3.432585 2.869200 3.470172 19 H 3.776690 3.302374 2.292879 4.126096 4.569807 20 H 1.556413 1.144404 2.311682 3.318995 2.428498 21 H 1.143993 1.523042 2.657124 2.851049 1.805120 22 H 3.466549 3.114743 2.039104 2.880507 4.212070 23 H 3.177093 3.727539 3.293788 1.278685 3.368208 16 17 18 19 20 16 H 0.000000 17 H 2.299718 0.000000 18 H 4.584471 4.136711 0.000000 19 H 3.491425 2.891974 2.370596 0.000000 20 H 1.804616 2.848344 4.506079 4.315018 0.000000 21 H 2.415497 3.225765 4.278891 4.465303 0.701768 22 H 3.403886 1.380962 3.869810 3.296241 3.294605 23 H 4.499130 3.189805 3.465805 4.179849 3.616461 21 22 23 21 H 0.000000 22 H 3.417247 0.000000 23 H 3.328134 2.026830 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 1.250128 1.256180 -0.239024 2 8 0 2.125512 0.141389 0.031059 3 6 0 1.449225 -1.115202 -0.177804 4 6 0 0.130984 -0.816297 -0.621792 5 6 0 -0.106844 0.651332 -0.586518 6 8 0 1.705302 2.364675 -0.094190 7 8 0 2.078993 -2.128014 0.022586 8 6 0 -2.456322 0.538356 -0.504179 9 6 0 -2.358086 -0.803477 -0.496893 10 6 0 -1.121820 -1.436469 -0.002770 11 6 0 -0.848878 -0.768540 1.332262 12 6 0 -0.964702 0.741315 1.377135 13 6 0 -1.315128 1.330076 0.022180 14 1 0 -0.398643 -1.843678 -0.767815 15 1 0 -0.690548 -1.864025 1.504237 16 1 0 -0.992890 1.850487 1.530794 17 1 0 -0.660618 1.847054 -0.744790 18 1 0 -3.231861 -1.392801 -0.811313 19 1 0 -3.415443 0.970639 -0.824446 20 1 0 0.112667 0.425820 1.599392 21 1 0 0.159737 -0.272219 1.544589 22 1 0 -0.223691 0.894661 -1.644291 23 1 0 0.111489 -1.103985 -1.677571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3413821 0.9557871 0.6737473 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 485.7403069440 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=895364. SCF Done: E(RAM1) = 0.650738023356 A.U. after 15 cycles Convg = 0.9896D-08 -V/T = 1.0137 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 -0.021093011 0.065897548 0.015927649 2 8 0.008739424 -0.003227624 -0.004253569 3 6 -0.083710005 -0.040109643 0.009685576 4 6 -0.007448742 -0.111167070 -0.071757427 5 6 -0.075795519 0.028650148 -0.121557951 6 8 -0.007664370 -0.010313194 -0.004020901 7 8 -0.014297908 0.011523123 -0.001465984 8 6 0.025034685 -0.014507130 0.010088154 9 6 0.017210986 0.009652768 -0.007147865 10 6 0.037513953 -0.065178307 0.019166019 11 6 0.029921041 0.070079637 0.041211047 12 6 0.031625562 -0.070941560 0.039252763 13 6 0.023757936 0.096367285 -0.026966800 14 1 0.084218368 0.171012191 0.027322210 15 1 0.002491642 0.001572931 0.084017796 16 1 0.003989188 -0.001221688 0.085405449 17 1 0.046634840 -0.140183352 0.033820902 18 1 -0.004660357 0.008027482 -0.000534751 19 1 -0.006367658 -0.010210519 -0.000514195 20 1 -0.058578023 -0.195185669 0.008238909 21 1 -0.047046748 0.198181641 -0.016139821 22 1 0.011048120 0.003932825 -0.056821596 23 1 0.004476594 -0.002651822 -0.062955614 ------------------------------------------------------------------- Cartesian Forces: Max 0.198181641 RMS 0.060398297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.156170689 RMS 0.027411423 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-01 DEPred=-1.60D-01 R= 9.13D-01 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0029D+00 Trust test= 9.13D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09526257 RMS(Int)= 0.00353606 Iteration 2 RMS(Cart)= 0.00408860 RMS(Int)= 0.00170762 Iteration 3 RMS(Cart)= 0.00002083 RMS(Int)= 0.00170757 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00170757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72671 -0.02254 -0.02547 0.00000 -0.02607 2.70064 R2 2.88328 0.01893 0.05188 0.00000 0.05218 2.93546 R3 2.28096 0.01282 0.01004 0.00000 0.01004 2.29100 R4 2.72541 -0.02606 -0.02806 0.00000 -0.02875 2.69665 R5 2.68862 0.08328 0.14482 0.00000 0.14498 2.83360 R6 2.28536 0.01690 0.01885 0.00000 0.01885 2.30421 R7 2.81039 0.01721 0.05587 0.00000 0.05427 2.86466 R8 2.88907 0.10147 0.18454 0.00000 0.18856 3.07762 R9 2.20162 0.12182 0.18536 0.00000 0.18226 2.38388 R10 2.06820 0.05769 0.09240 0.00000 0.09240 2.16060 R11 2.86040 0.06926 0.12721 0.00000 0.12916 2.98955 R12 2.50805 0.07395 0.12011 0.00000 0.11546 2.62351 R13 2.06296 0.05392 0.08190 0.00000 0.08190 2.14486 R14 2.54252 0.01148 0.01639 0.00000 0.01894 2.56146 R15 2.80686 0.00916 0.02014 0.00000 0.02111 2.82797 R16 2.07814 -0.00082 -0.00079 0.00000 -0.00079 2.07735 R17 2.78579 0.00865 0.02063 0.00000 0.02215 2.80794 R18 2.07839 -0.00042 -0.00029 0.00000 -0.00029 2.07811 R19 2.86774 0.04761 0.11638 0.00000 0.11545 2.98319 R20 2.13305 0.05671 0.10453 0.00000 0.10206 2.23511 R21 3.07037 0.05746 0.12009 0.00000 0.12005 3.19041 R22 2.86285 0.08853 0.13211 0.00000 0.12971 2.99256 R23 2.11677 -0.01350 -0.02043 0.00000 -0.02041 2.09637 R24 2.16183 0.03401 0.06970 0.00000 0.07024 2.23207 R25 2.86924 0.05377 0.12459 0.00000 0.12524 2.99448 R26 2.11672 -0.01336 -0.02053 0.00000 -0.02059 2.09613 R27 2.16261 0.03583 0.07125 0.00000 0.07212 2.23473 R28 3.07659 0.05471 0.11309 0.00000 0.11323 3.18982 R29 2.14123 0.06406 0.12090 0.00000 0.12161 2.26284 R30 1.32615 0.15617 0.18984 0.00000 0.19196 1.51811 A1 1.85034 0.02877 0.05093 0.00000 0.05066 1.90100 A2 2.04686 -0.01697 -0.03187 0.00000 -0.03174 2.01512 A3 2.38441 -0.01173 -0.01883 0.00000 -0.01869 2.36572 A4 1.94074 -0.00041 -0.00274 0.00000 -0.00451 1.93623 A5 1.87195 0.00513 0.01474 0.00000 0.01429 1.88624 A6 2.05048 -0.01067 -0.02465 0.00000 -0.02442 2.02606 A7 2.36050 0.00555 0.00992 0.00000 0.01014 2.37064 A8 1.92633 -0.01871 -0.03335 0.00000 -0.03286 1.89347 A9 2.15039 0.01344 0.03562 0.00000 0.03399 2.18437 A10 1.84944 0.02036 0.03114 0.00000 0.03334 1.88278 A11 1.83622 0.00141 -0.00332 0.00000 -0.00409 1.83213 A12 1.83347 0.00016 -0.00888 0.00000 -0.00875 1.82473 A13 2.49894 -0.00325 -0.00151 0.00000 -0.00486 2.49408 A14 1.85400 0.00036 0.00563 0.00000 0.00641 1.86041 A15 1.84353 0.00293 0.00366 0.00000 0.00447 1.84800 A16 1.20166 0.01270 0.02846 0.00000 0.02720 1.22886 A17 1.82801 -0.01457 -0.02905 0.00000 -0.02720 1.80081 A18 2.02706 0.02161 0.04871 0.00000 0.04674 2.07380 A19 1.61191 0.01705 0.02330 0.00000 0.02463 1.63653 A20 1.80032 0.00150 -0.00315 0.00000 -0.00400 1.79632 A21 2.18917 -0.01098 -0.02493 0.00000 -0.02455 2.16462 A22 2.83372 -0.00123 0.00933 0.00000 0.00553 2.83925 A23 1.78657 -0.00039 0.00486 0.00000 0.00401 1.79058 A24 1.77650 0.00412 0.00496 0.00000 0.00570 1.78220 A25 1.20143 0.00543 0.01430 0.00000 0.01312 1.21455 A26 2.06415 0.00830 0.01199 0.00000 0.00993 2.07408 A27 2.04574 0.00772 0.01364 0.00000 0.01467 2.06041 A28 2.16974 -0.01630 -0.02614 0.00000 -0.02506 2.14468 A29 2.08436 0.00811 0.01417 0.00000 0.01251 2.09687 A30 2.06557 0.00532 0.00846 0.00000 0.00935 2.07493 A31 2.13174 -0.01369 -0.02307 0.00000 -0.02233 2.10942 A32 1.95768 -0.02262 -0.04368 0.00000 -0.04356 1.91412 A33 1.60108 0.03830 0.10754 0.00000 0.10856 1.70964 A34 1.83042 -0.00798 -0.02775 0.00000 -0.02899 1.80143 A35 2.05444 -0.01648 -0.02606 0.00000 -0.02724 2.02721 A36 2.26505 0.04437 0.09813 0.00000 0.09568 2.36073 A37 2.03864 -0.01410 -0.02992 0.00000 -0.02913 2.00951 A38 1.29744 0.01458 0.02247 0.00000 0.02162 1.31906 A39 2.10925 -0.00794 0.00848 0.00000 0.00976 2.11901 A40 2.94608 -0.00022 0.00817 0.00000 0.00806 2.95415 A41 1.19127 0.02262 0.02671 0.00000 0.02680 1.21807 A42 1.84542 -0.02056 -0.02062 0.00000 -0.02084 1.82458 A43 1.95808 -0.01287 -0.02204 0.00000 -0.02020 1.93789 A44 3.02219 0.00239 0.00715 0.00000 0.00678 3.02897 A45 1.22284 0.02307 0.02757 0.00000 0.02691 1.24974 A46 1.30014 0.01068 0.01563 0.00000 0.01408 1.31422 A47 2.09150 -0.00806 0.00967 0.00000 0.01170 2.10320 A48 1.84423 -0.02093 -0.02299 0.00000 -0.02256 1.82167 A49 1.80471 -0.00718 -0.01660 0.00000 -0.01634 1.78837 A50 1.57155 0.04565 0.11476 0.00000 0.11493 1.68648 A51 1.86176 -0.01233 -0.03585 0.00000 -0.03785 1.82391 A52 2.03435 -0.00503 -0.00648 0.00000 -0.00955 2.02480 A53 2.27530 0.03689 0.08689 0.00000 0.08592 2.36122 A54 1.89885 -0.02161 -0.02571 0.00000 -0.02516 1.87369 A55 1.96807 -0.02412 -0.02869 0.00000 -0.02865 1.93941 D1 0.04654 -0.00377 -0.01079 0.00000 -0.01111 0.03543 D2 3.13782 -0.00283 -0.00750 0.00000 -0.00776 3.13007 D3 -0.09690 0.00203 0.00684 0.00000 0.00655 -0.09035 D4 2.39593 -0.00852 -0.01247 0.00000 -0.01320 2.38273 D5 3.12154 -0.00286 -0.00826 0.00000 -0.00707 3.11447 D6 -1.96067 0.00665 0.01217 0.00000 0.01212 -1.94855 D7 3.10981 0.00058 0.00236 0.00000 0.00199 3.11179 D8 -0.68055 -0.00997 -0.01695 0.00000 -0.01776 -0.69831 D9 0.04507 -0.00431 -0.01275 0.00000 -0.01163 0.03344 D10 1.24604 0.00520 0.00769 0.00000 0.00756 1.25360 D11 0.02612 0.00360 0.01054 0.00000 0.01077 0.03689 D12 -3.13615 0.00379 0.01091 0.00000 0.01140 -3.12476 D13 -0.09152 -0.00118 -0.00410 0.00000 -0.00458 -0.09610 D14 -2.27384 0.00615 0.01166 0.00000 0.01322 -2.26062 D15 -3.12723 0.00894 0.02039 0.00000 0.02012 -3.10711 D16 1.90155 -0.00871 -0.01505 0.00000 -0.01409 1.88745 D17 3.07613 -0.00113 -0.00396 0.00000 -0.00479 3.07134 D18 0.89381 0.00620 0.01180 0.00000 0.01301 0.90682 D19 0.04042 0.00899 0.02052 0.00000 0.01991 0.06033 D20 -1.21399 -0.00866 -0.01491 0.00000 -0.01430 -1.22829 D21 0.11743 -0.00359 -0.00719 0.00000 -0.00648 0.11095 D22 -2.29578 -0.00761 -0.02106 0.00000 -0.02039 -2.31618 D23 3.00310 0.01423 0.03617 0.00000 0.03606 3.03916 D24 1.99134 -0.00665 -0.01800 0.00000 -0.01783 1.97350 D25 2.47039 0.00005 0.00713 0.00000 0.00658 2.47697 D26 0.05717 -0.00396 -0.00673 0.00000 -0.00733 0.04984 D27 -0.92713 0.01788 0.05050 0.00000 0.04912 -0.87801 D28 -1.93889 -0.00301 -0.00368 0.00000 -0.00477 -1.94366 D29 3.08866 -0.01822 -0.04517 0.00000 -0.04304 3.04562 D30 0.67544 -0.02224 -0.05903 0.00000 -0.05695 0.61849 D31 -0.30886 -0.00039 -0.00180 0.00000 -0.00050 -0.30935 D32 -1.32062 -0.02128 -0.05598 0.00000 -0.05438 -1.37501 D33 -1.86432 0.00353 0.00979 0.00000 0.01045 -1.85387 D34 2.00565 -0.00048 -0.00407 0.00000 -0.00346 2.00219 D35 1.02135 0.02136 0.05316 0.00000 0.05299 1.07434 D36 0.00958 0.00048 -0.00102 0.00000 -0.00089 0.00869 D37 2.98345 -0.00851 -0.00133 0.00000 -0.00264 2.98081 D38 1.11877 -0.01295 -0.01264 0.00000 -0.00829 1.11048 D39 0.76059 0.00738 0.02635 0.00000 0.02642 0.78701 D40 -1.10409 0.00293 0.01504 0.00000 0.02077 -1.08332 D41 -1.19533 0.00573 0.02224 0.00000 0.02110 -1.17424 D42 -3.06001 0.00129 0.01093 0.00000 0.01545 -3.04457 D43 3.13021 0.00315 -0.01082 0.00000 -0.00958 3.12063 D44 -1.28264 0.00130 -0.02036 0.00000 -0.02129 -1.30392 D45 -0.81104 -0.00708 -0.02675 0.00000 -0.02554 -0.83658 D46 1.05930 -0.00893 -0.03629 0.00000 -0.03724 1.02206 D47 1.18975 -0.01009 -0.02971 0.00000 -0.02877 1.16098 D48 3.06009 -0.01194 -0.03924 0.00000 -0.04047 3.01962 D49 -0.02555 0.00213 0.00380 0.00000 0.00470 -0.02086 D50 3.05825 -0.00329 -0.00571 0.00000 -0.00435 3.05390 D51 -3.08056 0.00637 0.01141 0.00000 0.01148 -3.06908 D52 0.00324 0.00094 0.00190 0.00000 0.00243 0.00568 D53 0.77334 0.01989 0.04985 0.00000 0.04960 0.82294 D54 -0.86968 -0.02374 -0.05931 0.00000 -0.05845 -0.92812 D55 1.83374 0.02225 0.04379 0.00000 0.04048 1.87422 D56 -2.46150 0.01673 0.04391 0.00000 0.04471 -2.41679 D57 2.17867 -0.02689 -0.06525 0.00000 -0.06333 2.11534 D58 -1.40110 0.01909 0.03785 0.00000 0.03560 -1.36550 D59 -0.85012 -0.01207 -0.04027 0.00000 -0.04029 -0.89040 D60 0.86321 0.02015 0.05466 0.00000 0.05431 0.91752 D61 -1.79900 -0.02695 -0.04799 0.00000 -0.04359 -1.84259 D62 2.35154 -0.00713 -0.03145 0.00000 -0.03218 2.31936 D63 -2.21832 0.02510 0.06348 0.00000 0.06242 -2.15590 D64 1.40266 -0.02201 -0.03917 0.00000 -0.03548 1.36718 D65 1.17580 -0.01852 -0.04436 0.00000 -0.04494 1.13087 D66 -1.94437 -0.02134 -0.05217 0.00000 -0.05229 -1.99666 D67 -0.21229 -0.03595 -0.06563 0.00000 -0.06635 -0.27864 D68 -0.80500 -0.00528 -0.02756 0.00000 -0.02683 -0.83183 D69 2.35802 -0.00811 -0.03536 0.00000 -0.03419 2.32383 D70 -2.19309 -0.02272 -0.04882 0.00000 -0.04824 -2.24133 D71 1.77644 0.02295 0.03354 0.00000 0.03861 1.81506 D72 -1.34373 0.02013 0.02574 0.00000 0.03126 -1.31247 D73 0.38835 0.00552 0.01228 0.00000 0.01720 0.40556 D74 -0.02274 -0.00454 -0.00625 0.00000 -0.00540 -0.02814 D75 -2.94340 -0.01040 -0.02848 0.00000 -0.02867 -2.97207 D76 -2.03094 -0.00484 -0.02958 0.00000 -0.02945 -2.06039 D77 3.01247 0.00921 0.02678 0.00000 0.02780 3.04026 D78 0.09181 0.00334 0.00455 0.00000 0.00452 0.09633 D79 1.00427 0.00890 0.00345 0.00000 0.00375 1.00801 D80 1.97823 -0.00223 0.02004 0.00000 0.02082 1.99906 D81 -0.94243 -0.00809 -0.00219 0.00000 -0.00245 -0.94488 D82 -0.02997 -0.00253 -0.00329 0.00000 -0.00323 -0.03320 D83 1.95405 -0.00474 -0.02453 0.00000 -0.02301 1.93105 D84 0.04983 -0.00092 -0.00022 0.00000 -0.00011 0.04972 D85 -2.91741 -0.00055 -0.00783 0.00000 -0.00755 -2.92496 D86 -0.97432 0.00619 0.02073 0.00000 0.02300 -0.95132 D87 0.84109 0.01185 0.03741 0.00000 0.03575 0.87684 D88 -1.77911 -0.02507 -0.04211 0.00000 -0.04659 -1.82570 D89 2.14018 0.00752 0.02523 0.00000 0.02728 2.16746 D90 -2.32760 0.01317 0.04191 0.00000 0.04002 -2.28758 D91 1.33539 -0.02375 -0.03760 0.00000 -0.04232 1.29307 D92 0.40471 0.02474 0.04558 0.00000 0.04814 0.45285 D93 2.22012 0.03039 0.06226 0.00000 0.06088 2.28100 D94 -0.40008 -0.00652 -0.01725 0.00000 -0.02146 -0.42153 D95 0.04794 -0.00076 -0.00006 0.00000 0.00005 0.04800 D96 -1.78082 0.00108 0.01451 0.00000 0.01250 -1.76832 D97 3.09151 0.00135 0.00656 0.00000 0.00623 3.09774 D98 -0.06475 0.00016 -0.00071 0.00000 -0.00073 -0.06548 Item Value Threshold Converged? Maximum Force 0.156171 0.000450 NO RMS Force 0.027411 0.000300 NO Maximum Displacement 0.502851 0.001800 NO RMS Displacement 0.097821 0.001200 NO Predicted change in Energy=-1.290219D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388954 0.135624 1.066757 2 8 0 -3.220962 1.296786 1.023851 3 6 0 -2.439647 2.487545 1.113242 4 6 0 -0.994285 2.092399 1.169928 5 6 0 -0.911947 0.580798 1.249113 6 8 0 -2.972065 -0.925706 1.008988 7 8 0 -3.059534 3.537513 1.103755 8 6 0 1.316533 0.493524 2.138265 9 6 0 1.343693 1.848651 2.151707 10 6 0 0.079193 2.619083 2.275646 11 6 0 -0.600687 1.993289 3.555584 12 6 0 -0.637569 0.410538 3.591797 13 6 0 -0.000467 -0.203404 2.277202 14 1 0 -0.309510 3.145017 1.290129 15 1 0 -0.684512 3.089184 3.706063 16 1 0 -0.738967 -0.687045 3.715946 17 1 0 -0.428423 -0.720077 1.285350 18 1 0 2.316752 2.360656 2.133879 19 1 0 2.275955 -0.042587 2.115373 20 1 0 -1.750695 0.809797 3.589449 21 1 0 -1.717923 1.610575 3.534243 22 1 0 -0.439446 0.306264 0.254313 23 1 0 -0.566591 2.389834 0.152167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429117 0.000000 3 C 2.352926 1.427008 0.000000 4 C 2.405143 2.369057 1.499475 0.000000 5 C 1.553379 2.427949 2.447042 1.515911 0.000000 6 O 1.212344 2.236435 3.456099 3.611990 2.563455 7 O 3.467549 2.247956 1.219337 2.521506 3.657243 8 C 3.873869 4.740887 4.374435 2.972197 2.400902 9 C 4.247850 4.734204 3.974953 2.547438 2.740444 10 C 3.704151 3.769149 2.777236 1.628608 2.488118 11 C 3.583724 3.709532 3.096949 2.419937 2.722466 12 C 3.085248 3.748827 3.701983 2.970076 2.364834 13 C 2.699072 3.767366 3.813871 2.735770 1.582004 14 H 3.664755 3.458818 2.236301 1.261495 2.634356 15 H 4.312143 4.103722 3.188289 2.742539 3.518569 16 H 3.227607 4.164524 4.443468 3.777923 2.778959 17 H 2.150277 3.454619 3.789919 2.871157 1.388303 18 H 5.313491 5.747196 4.866326 3.458919 3.791464 19 H 4.784635 5.762069 5.444514 4.018270 3.361804 20 H 2.688096 2.996854 3.069380 2.841004 2.496620 21 H 2.951991 2.942730 2.674175 2.519085 2.632842 22 H 2.118907 3.051255 3.081647 2.082420 1.135012 23 H 3.039563 3.000046 2.107498 1.143340 2.143635 6 7 8 9 10 6 O 0.000000 7 O 4.465082 0.000000 8 C 4.656346 5.430105 0.000000 9 C 5.256294 4.831032 1.355465 0.000000 10 C 4.845630 3.473968 2.463307 1.485896 0.000000 11 C 4.541928 3.800266 2.816704 2.402583 1.578637 12 C 3.729118 4.672713 2.436833 2.840321 2.669021 13 C 3.310662 4.972860 1.496496 2.456307 2.823612 14 H 4.872271 2.784138 3.223936 2.270674 1.182769 15 H 5.350370 3.551582 3.633128 2.840521 1.688293 16 H 3.517287 5.482287 2.847438 3.635116 3.697882 17 H 2.566861 5.008273 2.290232 3.238723 3.519708 18 H 6.327491 5.599160 2.118168 1.099687 2.256889 19 H 5.435595 6.504455 1.099286 2.108841 3.454842 20 H 3.341032 3.915631 3.407909 3.566728 2.889305 21 H 3.792427 3.379391 3.521999 3.367726 2.414701 22 H 2.915723 4.245867 2.582209 3.026325 3.115109 23 H 4.184884 2.904729 3.329674 2.817840 2.231312 11 12 13 14 15 11 C 0.000000 12 C 1.583595 0.000000 13 C 2.611511 1.584608 0.000000 14 H 2.558036 3.589245 3.504533 0.000000 15 H 1.109350 2.681494 3.653862 2.445502 0.000000 16 H 2.688686 1.109226 1.687980 4.555626 3.776635 17 H 3.542032 2.577154 1.197441 3.866926 4.520609 18 H 3.266137 3.828380 3.458966 2.867819 3.465559 19 H 3.807107 3.297539 2.287825 4.186463 4.593762 20 H 1.650551 1.182566 2.410781 3.580103 2.519117 21 H 1.181161 1.615725 2.796485 3.061730 1.812111 22 H 3.710854 3.344985 2.131793 3.024619 4.440640 23 H 3.426609 3.969093 3.400170 1.389730 3.623971 16 17 18 19 20 16 H 0.000000 17 H 2.450576 0.000000 18 H 4.596611 4.212707 0.000000 19 H 3.473746 2.908880 2.403661 0.000000 20 H 1.811113 3.065581 4.589985 4.371883 0.000000 21 H 2.504082 3.486010 4.336155 4.549417 0.803347 22 H 3.613762 1.454832 3.917898 3.310384 3.618846 23 H 4.711414 3.312815 3.498814 4.225034 3.964028 21 22 23 21 H 0.000000 22 H 3.754154 0.000000 23 H 3.656672 2.089944 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 1.334984 1.241264 -0.213895 2 8 0 2.216919 0.150202 0.058408 3 6 0 1.563973 -1.099856 -0.159239 4 6 0 0.176429 -0.819984 -0.654032 5 6 0 -0.057829 0.676983 -0.607140 6 8 0 1.804242 2.345909 -0.042627 7 8 0 2.228268 -2.097718 0.063842 8 6 0 -2.455780 0.560178 -0.629932 9 6 0 -2.370768 -0.792617 -0.632176 10 6 0 -1.186340 -1.466772 -0.040119 11 6 0 -1.096348 -0.835708 1.404095 12 6 0 -1.210499 0.742891 1.456702 13 6 0 -1.353283 1.351605 0.000659 14 1 0 -0.410890 -1.926015 -0.806092 15 1 0 -0.982821 -1.926448 1.571591 16 1 0 -1.257178 1.839975 1.613586 17 1 0 -0.627830 1.934454 -0.752913 18 1 0 -3.217643 -1.377440 -1.019597 19 1 0 -3.377216 1.020910 -1.013481 20 1 0 -0.149444 0.431299 1.875672 21 1 0 -0.090763 -0.367171 1.809575 22 1 0 -0.140866 0.948993 -1.705943 23 1 0 0.191973 -1.113597 -1.758919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957042 0.8607981 0.6348516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5144390910 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=895364. SCF Done: E(RAM1) = 0.498098970354 A.U. after 14 cycles Convg = 0.8000D-08 -V/T = 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681512 0.050157380 0.022890013 2 8 0.022026661 -0.000117396 -0.001063451 3 6 -0.015856133 -0.034817424 0.012873090 4 6 -0.016566838 -0.071415605 -0.030642599 5 6 -0.056461568 0.035695952 -0.071611784 6 8 -0.000513194 -0.006362091 -0.003541320 7 8 0.005077769 -0.007003893 -0.001227137 8 6 0.005561189 -0.003215158 0.008654605 9 6 -0.000764933 -0.001370898 -0.006242730 10 6 -0.019049299 -0.086848659 -0.012685035 11 6 0.005508995 0.022670124 -0.037852418 12 6 0.008406365 -0.023090980 -0.036415462 13 6 -0.025141556 0.117176744 -0.044954562 14 1 0.062118119 0.109342932 0.054750995 15 1 0.014046516 0.000611176 0.075784075 16 1 0.016097227 -0.002207665 0.077326795 17 1 0.046074014 -0.099377761 0.061324152 18 1 -0.004220557 0.006156356 -0.000644517 19 1 -0.005811979 -0.007902077 -0.000875130 20 1 -0.020638847 -0.142912710 -0.004568916 21 1 -0.014627544 0.145391157 -0.020782455 22 1 0.000568164 0.007579630 -0.021653009 23 1 -0.006514084 -0.008139134 -0.018843201 ------------------------------------------------------------------- Cartesian Forces: Max 0.145391157 RMS 0.045085872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103462821 RMS 0.014797797 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00665 0.01027 0.01058 0.01138 Eigenvalues --- 0.01475 0.01520 0.01900 0.01959 0.02074 Eigenvalues --- 0.02135 0.02261 0.02935 0.03834 0.04712 Eigenvalues --- 0.05159 0.05549 0.05876 0.06543 0.07289 Eigenvalues --- 0.07995 0.08364 0.08486 0.09127 0.10259 Eigenvalues --- 0.10882 0.11175 0.12614 0.13318 0.14231 Eigenvalues --- 0.15384 0.15919 0.15993 0.17386 0.18464 Eigenvalues --- 0.20463 0.23259 0.23427 0.24083 0.24493 Eigenvalues --- 0.24956 0.25005 0.26745 0.28921 0.29825 Eigenvalues --- 0.30291 0.30691 0.31179 0.31642 0.31749 Eigenvalues --- 0.33167 0.33691 0.33693 0.35167 0.36678 Eigenvalues --- 0.37223 0.37310 0.41418 0.42424 0.50473 Eigenvalues --- 0.54078 1.02587 1.02816 RFO step: Lambda=-1.54355082D-01 EMin= 5.04130380D-03 Quartic linear search produced a step of 0.82936. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.06122624 RMS(Int)= 0.01530731 Iteration 2 RMS(Cart)= 0.00974220 RMS(Int)= 0.00465229 Iteration 3 RMS(Cart)= 0.00012857 RMS(Int)= 0.00465020 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00465020 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00465020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70064 -0.02709 -0.02162 -0.06214 -0.08406 2.61658 R2 2.93546 -0.01862 0.04327 -0.07609 -0.03277 2.90269 R3 2.29100 0.00599 0.00833 0.00288 0.01121 2.30220 R4 2.69665 -0.02656 -0.02385 -0.05864 -0.08274 2.61391 R5 2.83360 -0.00451 0.12024 -0.06528 0.05507 2.88867 R6 2.30421 -0.00860 0.01564 -0.01843 -0.00279 2.30142 R7 2.86466 -0.02615 0.04501 -0.08150 -0.03749 2.82717 R8 3.07762 0.02123 0.15638 -0.03787 0.12706 3.20468 R9 2.38388 0.07193 0.15116 0.17954 0.32202 2.70590 R10 2.16060 0.01222 0.07663 -0.00963 0.06700 2.22760 R11 2.98955 0.00585 0.10712 -0.06683 0.05214 3.04169 R12 2.62351 0.04692 0.09576 0.18370 0.26754 2.89105 R13 2.14486 0.01738 0.06793 0.00857 0.07649 2.22136 R14 2.56146 -0.00522 0.01570 -0.02128 0.00078 2.56223 R15 2.82797 -0.00939 0.01750 -0.04097 -0.02107 2.80690 R16 2.07735 -0.00120 -0.00066 -0.00317 -0.00382 2.07353 R17 2.80794 -0.00801 0.01837 -0.03140 -0.00928 2.79866 R18 2.07811 -0.00086 -0.00024 -0.00241 -0.00265 2.07545 R19 2.98319 -0.01884 0.09575 -0.10625 -0.01128 2.97191 R20 2.23511 0.00027 0.08465 -0.05012 0.03121 2.26632 R21 3.19041 0.02639 0.09956 0.10241 0.19843 3.38884 R22 2.99256 0.02557 0.10758 -0.04126 0.05579 3.04835 R23 2.09637 -0.00137 -0.01692 0.00326 -0.01191 2.08445 R24 2.23207 0.00271 0.05825 -0.00521 0.05445 2.28652 R25 2.99448 -0.01090 0.10387 -0.08547 0.02044 3.01491 R26 2.09613 -0.00079 -0.01707 0.00570 -0.01012 2.08601 R27 2.23473 0.00379 0.05981 -0.00363 0.05767 2.29240 R28 3.18982 0.02425 0.09391 0.09007 0.18131 3.37113 R29 2.26284 0.00556 0.10086 -0.03655 0.06363 2.32647 R30 1.51811 0.10346 0.15920 0.16733 0.33205 1.85016 A1 1.90100 0.00754 0.04202 0.00597 0.04734 1.94833 A2 2.01512 -0.00121 -0.02633 0.00980 -0.01629 1.99882 A3 2.36572 -0.00623 -0.01550 -0.01502 -0.03027 2.33545 A4 1.93623 -0.00580 -0.00374 -0.02133 -0.02638 1.90984 A5 1.88624 0.00589 0.01185 0.02047 0.03187 1.91810 A6 2.02606 -0.00206 -0.02025 0.00128 -0.01875 2.00732 A7 2.37064 -0.00383 0.00841 -0.02168 -0.01305 2.35759 A8 1.89347 -0.00705 -0.02725 -0.01738 -0.04520 1.84828 A9 2.18437 -0.00247 0.02819 -0.02354 0.00045 2.18482 A10 1.88278 0.00962 0.02766 0.00671 0.03883 1.92161 A11 1.83213 0.00297 -0.00339 0.01259 0.00832 1.84045 A12 1.82473 0.00445 -0.00726 0.00635 0.00072 1.82545 A13 2.49408 -0.00397 -0.00403 0.00166 -0.00974 2.48434 A14 1.86041 -0.00298 0.00532 -0.00630 -0.00040 1.86001 A15 1.84800 0.00487 0.00371 0.03045 0.03583 1.88383 A16 1.22886 0.00937 0.02256 0.04624 0.06677 1.29563 A17 1.80081 -0.00049 -0.02256 0.01275 -0.00726 1.79355 A18 2.07380 0.00075 0.03876 -0.01684 0.01824 2.09204 A19 1.63653 0.01037 0.02042 0.02535 0.05012 1.68666 A20 1.79632 0.00297 -0.00331 0.01622 0.01162 1.80795 A21 2.16462 -0.00296 -0.02036 -0.01232 -0.03275 2.13187 A22 2.83925 -0.00930 0.00459 -0.03344 -0.03771 2.80154 A23 1.79058 -0.00542 0.00333 -0.02292 -0.01936 1.77122 A24 1.78220 0.00574 0.00473 0.02810 0.03368 1.81589 A25 1.21455 0.00448 0.01088 0.02809 0.03899 1.25354 A26 2.07408 0.00038 0.00824 -0.02046 -0.01342 2.06065 A27 2.06041 0.00919 0.01217 0.04258 0.05535 2.11577 A28 2.14468 -0.00991 -0.02078 -0.02390 -0.04413 2.10055 A29 2.09687 0.00074 0.01038 -0.01376 -0.00361 2.09326 A30 2.07493 0.00700 0.00776 0.03168 0.03945 2.11438 A31 2.10942 -0.00807 -0.01852 -0.01978 -0.03858 2.07083 A32 1.91412 -0.00723 -0.03613 0.00276 -0.03464 1.87948 A33 1.70964 0.00322 0.09004 -0.00771 0.08089 1.79053 A34 1.80143 0.00272 -0.02404 0.02040 -0.00632 1.79511 A35 2.02721 -0.00947 -0.02259 -0.00580 -0.03412 1.99308 A36 2.36073 0.01857 0.07935 0.03686 0.10314 2.46387 A37 2.00951 -0.00442 -0.02416 -0.00333 -0.02538 1.98413 A38 1.31906 0.02186 0.01793 0.09639 0.11466 1.43373 A39 2.11901 -0.01261 0.00810 -0.04968 -0.03949 2.07952 A40 2.95415 -0.01735 0.00669 -0.09238 -0.08889 2.86525 A41 1.21807 0.01938 0.02222 0.05163 0.07573 1.29379 A42 1.82458 -0.02593 -0.01729 -0.08473 -0.09668 1.72790 A43 1.93789 -0.00468 -0.01675 -0.00577 -0.01677 1.92112 A44 3.02897 -0.01282 0.00562 -0.07560 -0.07367 2.95530 A45 1.24974 0.01858 0.02232 0.04608 0.06766 1.31741 A46 1.31422 0.01734 0.01168 0.08073 0.09072 1.40494 A47 2.10320 -0.01373 0.00970 -0.06131 -0.04983 2.05338 A48 1.82167 -0.02554 -0.01871 -0.08609 -0.10117 1.72051 A49 1.78837 0.00259 -0.01355 0.03212 0.01770 1.80607 A50 1.68648 0.00794 0.09532 0.00150 0.09391 1.78039 A51 1.82391 -0.00087 -0.03139 0.00942 -0.02770 1.79621 A52 2.02480 -0.00501 -0.00792 -0.00340 -0.02221 2.00259 A53 2.36122 0.01817 0.07126 0.05604 0.11159 2.47281 A54 1.87369 -0.01689 -0.02087 -0.04017 -0.06121 1.81248 A55 1.93941 -0.02104 -0.02377 -0.05719 -0.08192 1.85750 D1 0.03543 -0.00193 -0.00921 -0.01794 -0.02788 0.00755 D2 3.13007 -0.00042 -0.00643 -0.00532 -0.01227 3.11780 D3 -0.09035 0.00107 0.00543 0.01201 0.01814 -0.07222 D4 2.38273 -0.00336 -0.01095 -0.01029 -0.02208 2.36065 D5 3.11447 -0.00073 -0.00586 -0.00659 -0.01361 3.10087 D6 -1.94855 0.00611 0.01006 0.02760 0.03759 -1.91096 D7 3.11179 -0.00122 0.00165 -0.00548 -0.00290 3.10890 D8 -0.69831 -0.00565 -0.01473 -0.02778 -0.04311 -0.74142 D9 0.03344 -0.00302 -0.00965 -0.02408 -0.03464 -0.00120 D10 1.25360 0.00382 0.00627 0.01011 0.01656 1.27016 D11 0.03689 0.00155 0.00893 0.01542 0.02446 0.06135 D12 -3.12476 0.00153 0.00945 0.01786 0.02754 -3.09722 D13 -0.09610 -0.00049 -0.00380 -0.00620 -0.01021 -0.10631 D14 -2.26062 0.00255 0.01096 0.02362 0.03520 -2.22542 D15 -3.10711 0.00698 0.01668 0.03888 0.05555 -3.05156 D16 1.88745 -0.00556 -0.01169 -0.01494 -0.02626 1.86119 D17 3.07134 -0.00055 -0.00397 -0.00994 -0.01427 3.05707 D18 0.90682 0.00250 0.01079 0.01988 0.03114 0.93797 D19 0.06033 0.00693 0.01651 0.03514 0.05149 0.11182 D20 -1.22829 -0.00561 -0.01186 -0.01868 -0.03031 -1.25861 D21 0.11095 -0.00127 -0.00538 -0.00450 -0.00970 0.10125 D22 -2.31618 0.00149 -0.01691 0.02082 0.00553 -2.31065 D23 3.03916 0.01150 0.02990 0.08274 0.10978 -3.13425 D24 1.97350 0.00007 -0.01479 0.00960 -0.00533 1.96818 D25 2.47697 -0.00612 0.00546 -0.04210 -0.03903 2.43794 D26 0.04984 -0.00336 -0.00608 -0.01679 -0.02381 0.02604 D27 -0.87801 0.00664 0.04074 0.04514 0.08045 -0.79756 D28 -1.94366 -0.00479 -0.00395 -0.02800 -0.03466 -1.97832 D29 3.04562 -0.01147 -0.03569 -0.07656 -0.10733 2.93829 D30 0.61849 -0.00871 -0.04723 -0.05125 -0.09211 0.52639 D31 -0.30935 0.00129 -0.00041 0.01067 0.01215 -0.29721 D32 -1.37501 -0.01013 -0.04510 -0.06246 -0.10296 -1.47797 D33 -1.85387 0.00002 0.00867 -0.00790 0.00128 -1.85259 D34 2.00219 0.00278 -0.00287 0.01741 0.01650 2.01869 D35 1.07434 0.01278 0.04395 0.07934 0.12076 1.19510 D36 0.00869 0.00136 -0.00074 0.00620 0.00565 0.01433 D37 2.98081 -0.00636 -0.00219 -0.01983 -0.02467 2.95614 D38 1.11048 -0.00882 -0.00688 -0.03960 -0.04079 1.06969 D39 0.78701 0.00140 0.02191 0.01857 0.03996 0.82697 D40 -1.08332 -0.00107 0.01723 -0.00121 0.02383 -1.05949 D41 -1.17424 0.00093 0.01750 0.01084 0.02541 -1.14883 D42 -3.04457 -0.00153 0.01281 -0.00894 0.00929 -3.03528 D43 3.12063 0.00494 -0.00795 0.01946 0.01413 3.13476 D44 -1.30392 0.00662 -0.01765 0.03565 0.01632 -1.28761 D45 -0.83658 0.00099 -0.02118 0.00147 -0.01791 -0.85449 D46 1.02206 0.00267 -0.03089 0.01766 -0.01572 1.00633 D47 1.16098 -0.00297 -0.02386 -0.01196 -0.03364 1.12734 D48 3.01962 -0.00130 -0.03357 0.00423 -0.03145 2.98817 D49 -0.02086 0.00253 0.00390 0.01320 0.01819 -0.00267 D50 3.05390 -0.00339 -0.00361 -0.01913 -0.02061 3.03329 D51 -3.06908 0.00696 0.00952 0.03522 0.04404 -3.02505 D52 0.00568 0.00104 0.00202 0.00289 0.00524 0.01091 D53 0.82294 0.00244 0.04113 -0.00169 0.03848 0.86142 D54 -0.92812 -0.00659 -0.04847 -0.01559 -0.05931 -0.98743 D55 1.87422 0.02482 0.03357 0.13393 0.15296 2.02718 D56 -2.41679 -0.00110 0.03708 -0.02108 0.01848 -2.39831 D57 2.11534 -0.01013 -0.05252 -0.03498 -0.07931 2.03603 D58 -1.36550 0.02127 0.02952 0.11454 0.13296 -1.23254 D59 -0.89040 0.00084 -0.03341 -0.00624 -0.03833 -0.92873 D60 0.91752 0.00320 0.04505 -0.00524 0.03701 0.95453 D61 -1.84259 -0.02459 -0.03615 -0.11309 -0.13664 -1.97923 D62 2.31936 0.00628 -0.02669 0.02474 -0.00350 2.31587 D63 -2.15590 0.00865 0.05177 0.02574 0.07185 -2.08405 D64 1.36718 -0.01915 -0.02942 -0.08210 -0.10180 1.26537 D65 1.13087 -0.00445 -0.03727 0.00804 -0.02940 1.10147 D66 -1.99666 -0.00526 -0.04337 0.00106 -0.05010 -2.04675 D67 -0.27864 -0.02116 -0.05503 -0.03500 -0.09322 -0.37186 D68 -0.83183 0.00151 -0.02225 0.00246 -0.01677 -0.84860 D69 2.32383 0.00070 -0.02835 -0.00451 -0.03747 2.28636 D70 -2.24133 -0.01520 -0.04001 -0.04058 -0.08059 -2.32192 D71 1.81506 0.02627 0.03203 0.12590 0.17307 1.98813 D72 -1.31247 0.02546 0.02593 0.11892 0.15237 -1.16010 D73 0.40556 0.00956 0.01427 0.08285 0.10924 0.51480 D74 -0.02814 -0.00386 -0.00448 -0.01645 -0.02129 -0.04943 D75 -2.97207 -0.00707 -0.02378 -0.05073 -0.07479 -3.04687 D76 -2.06039 0.00530 -0.02442 0.03696 0.01139 -2.04900 D77 3.04026 0.00665 0.02305 0.05381 0.07596 3.11623 D78 0.09633 0.00344 0.00375 0.01953 0.02246 0.11879 D79 1.00801 0.01581 0.00311 0.10722 0.10865 1.11666 D80 1.99906 -0.01055 0.01727 -0.05380 -0.03516 1.96390 D81 -0.94488 -0.01377 -0.00203 -0.08808 -0.08866 -1.03353 D82 -0.03320 -0.00139 -0.00268 -0.00039 -0.00247 -0.03567 D83 1.93105 0.00598 -0.01908 0.02721 0.00963 1.94068 D84 0.04972 -0.00132 -0.00010 -0.00532 -0.00511 0.04461 D85 -2.92496 0.01466 -0.00626 0.08365 0.08313 -2.84182 D86 -0.95132 -0.00016 0.01908 -0.00701 0.01615 -0.93517 D87 0.87684 0.00477 0.02965 0.02893 0.05646 0.93329 D88 -1.82570 -0.02726 -0.03864 -0.14268 -0.19602 -2.02172 D89 2.16746 -0.00227 0.02262 -0.01788 0.01199 2.17944 D90 -2.28758 0.00265 0.03319 0.01807 0.05230 -2.23528 D91 1.29307 -0.02938 -0.03509 -0.15355 -0.20018 1.09289 D92 0.45285 0.01559 0.03992 0.02722 0.07268 0.52552 D93 2.28100 0.02052 0.05049 0.06316 0.11299 2.39399 D94 -0.42153 -0.01151 -0.01779 -0.10846 -0.13949 -0.56102 D95 0.04800 -0.00111 0.00004 -0.00453 -0.00432 0.04367 D96 -1.76832 -0.00802 0.01037 -0.03386 -0.02655 -1.79487 D97 3.09774 -0.01183 0.00516 -0.07033 -0.07054 3.02721 D98 -0.06548 0.00116 -0.00061 0.00738 0.00670 -0.05878 Item Value Threshold Converged? Maximum Force 0.103463 0.000450 NO RMS Force 0.014798 0.000300 NO Maximum Displacement 0.317063 0.001800 NO RMS Displacement 0.064916 0.001200 NO Predicted change in Energy=-1.120829D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413985 0.179327 1.011274 2 8 0 -3.246039 1.283896 0.941766 3 6 0 -2.489107 2.437165 1.043421 4 6 0 -1.003992 2.080807 1.107591 5 6 0 -0.943784 0.588056 1.186957 6 8 0 -2.990699 -0.892418 0.956913 7 8 0 -3.127889 3.474054 1.042665 8 6 0 1.297726 0.490054 2.123824 9 6 0 1.333924 1.845298 2.143883 10 6 0 0.078667 2.615919 2.298131 11 6 0 -0.538469 2.019201 3.615837 12 6 0 -0.571832 0.406663 3.643282 13 6 0 -0.022601 -0.175929 2.263316 14 1 0 -0.224185 3.260375 1.333121 15 1 0 -0.636139 3.087191 3.873845 16 1 0 -0.697188 -0.672585 3.838324 17 1 0 -0.376249 -0.829494 1.281773 18 1 0 2.288717 2.388060 2.146383 19 1 0 2.220510 -0.103611 2.119755 20 1 0 -1.738435 0.735823 3.690853 21 1 0 -1.708861 1.712681 3.632253 22 1 0 -0.456521 0.318134 0.151826 23 1 0 -0.563625 2.379589 0.055754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384637 0.000000 3 C 2.259316 1.383224 0.000000 4 C 2.369174 2.385234 1.528619 0.000000 5 C 1.536039 2.417579 2.414090 1.496072 0.000000 6 O 1.218274 2.191295 3.368264 3.579075 2.536648 7 O 3.371331 2.195662 1.217859 2.540923 3.622170 8 C 3.887302 4.761644 4.393020 2.976766 2.431397 9 C 4.255007 4.768262 4.022051 2.568116 2.772060 10 C 3.715683 3.829841 2.863515 1.695842 2.528309 11 C 3.699520 3.875857 3.255305 2.551824 2.848143 12 C 3.220664 3.901168 3.815516 3.069080 2.490940 13 C 2.722596 3.777318 3.794740 2.718765 1.609596 14 H 3.793635 3.631973 2.427235 1.431902 2.771367 15 H 4.450924 4.319785 3.444899 2.966528 3.682348 16 H 3.415459 4.326027 4.548957 3.890013 2.946146 17 H 2.289816 3.580184 3.897697 2.982324 1.529880 18 H 5.318118 5.770945 4.903727 3.466327 3.822247 19 H 4.773607 5.761596 5.458437 4.024124 3.370649 20 H 2.818901 3.182882 3.235270 3.003603 2.631121 21 H 3.117356 3.128178 2.799235 2.646937 2.798142 22 H 2.142331 3.055832 3.068654 2.078516 1.175492 23 H 3.029522 3.030001 2.164783 1.178794 2.152611 6 7 8 9 10 6 O 0.000000 7 O 4.369468 0.000000 8 C 4.654406 5.446029 0.000000 9 C 5.254175 4.875788 1.355876 0.000000 10 C 4.850599 3.548886 2.456785 1.480986 0.000000 11 C 4.643365 3.929746 2.817093 2.388043 1.572667 12 C 3.841237 4.765031 2.410593 2.819535 2.667095 13 C 3.321091 4.945217 1.485347 2.437167 2.793901 14 H 5.004080 2.926007 3.258237 2.255545 1.199286 15 H 5.467151 3.791314 3.680697 2.901072 1.793299 16 H 3.689316 5.560453 2.875922 3.651888 3.713275 17 H 2.635307 5.113631 2.291821 3.289747 3.620884 18 H 6.328397 5.633578 2.141261 1.098283 2.226941 19 H 5.397325 6.524200 1.097262 2.141229 3.466288 20 H 3.419614 4.054799 3.425530 3.614338 2.962482 21 H 3.948050 3.438320 3.579070 3.389893 2.406445 22 H 2.921585 4.229614 2.644942 3.083215 3.189494 23 H 4.172386 2.957583 3.363315 2.871662 2.344493 11 12 13 14 15 11 C 0.000000 12 C 1.613117 0.000000 13 C 2.629454 1.595423 0.000000 14 H 2.617266 3.688005 3.565681 0.000000 15 H 1.103045 2.691194 3.690282 2.579725 0.000000 16 H 2.705625 1.103871 1.783925 4.686998 3.760440 17 H 3.686358 2.672650 1.231113 4.093017 4.703913 18 H 3.207544 3.788058 3.453969 2.781548 3.468096 19 H 3.789006 3.221597 2.248864 4.232225 4.628012 20 H 1.758581 1.213083 2.411066 3.771633 2.603359 21 H 1.209975 1.731658 2.878247 3.144142 1.760221 22 H 3.860016 3.494482 2.211510 3.179028 4.642561 23 H 3.578366 4.094248 3.420045 1.588291 3.883785 16 17 18 19 20 16 H 0.000000 17 H 2.581390 0.000000 18 H 4.598461 4.266408 0.000000 19 H 3.433682 2.823521 2.492747 0.000000 20 H 1.757713 3.179533 4.618791 4.341226 0.000000 21 H 2.599124 3.709887 4.317937 4.585469 0.979061 22 H 3.824882 1.612537 3.974819 3.349196 3.787147 23 H 4.862247 3.440414 3.536475 4.263542 4.158857 21 22 23 21 H 0.000000 22 H 3.953036 0.000000 23 H 3.814142 2.066470 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 1.387608 1.181852 -0.182436 2 8 0 2.252607 0.133068 0.080334 3 6 0 1.604343 -1.066819 -0.150602 4 6 0 0.200246 -0.803344 -0.694447 5 6 0 0.006421 0.678629 -0.627973 6 8 0 1.858333 2.287670 0.017002 7 8 0 2.260520 -2.062518 0.096780 8 6 0 -2.423082 0.603511 -0.687692 9 6 0 -2.367331 -0.751152 -0.701105 10 6 0 -1.231809 -1.450491 -0.057029 11 6 0 -1.248468 -0.871702 1.405163 12 6 0 -1.344518 0.737479 1.463984 13 6 0 -1.324989 1.341501 -0.012549 14 1 0 -0.517363 -2.035864 -0.822008 15 1 0 -1.188133 -1.941472 1.667196 16 1 0 -1.386845 1.813506 1.706687 17 1 0 -0.650346 2.054453 -0.755647 18 1 0 -3.199095 -1.350021 -1.095757 19 1 0 -3.304259 1.140265 -1.061064 20 1 0 -0.277896 0.477434 1.979992 21 1 0 -0.211162 -0.496250 1.902227 22 1 0 -0.035543 0.960539 -1.768388 23 1 0 0.248439 -1.085139 -1.838048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072643 0.8272624 0.6273415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3955172557 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=895364. SCF Done: E(RAM1) = 0.361026551695 A.U. after 14 cycles Convg = 0.9676D-08 -V/T = 1.0077 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 0.013207606 -0.009551667 0.020663525 2 8 -0.007758998 -0.001436437 -0.002938490 3 6 0.023960265 0.008174054 0.014458175 4 6 0.000759952 -0.023323716 -0.018030511 5 6 -0.018038103 0.006543206 -0.055228764 6 8 0.001930019 -0.009514590 -0.002662510 7 8 0.003059716 0.007558688 -0.000863270 8 6 0.007649457 0.002440447 0.006052253 9 6 0.004807715 -0.003817567 -0.004127138 10 6 -0.043372898 -0.077351248 -0.050620763 11 6 -0.030470781 0.002947597 -0.054279762 12 6 -0.031594842 -0.001204986 -0.058479574 13 6 -0.046620037 0.098100644 -0.064713491 14 1 0.042007229 0.062446889 0.068520051 15 1 0.021870142 -0.003757967 0.067280118 16 1 0.025359502 0.000395066 0.068716507 17 1 0.038089124 -0.056771125 0.076255337 18 1 -0.001349236 0.002555652 -0.002195983 19 1 -0.002226254 -0.003101093 -0.002633425 20 1 0.008354424 -0.087878882 -0.009835879 21 1 0.010298859 0.089123549 -0.017900513 22 1 -0.007794084 0.002648924 0.007931111 23 1 -0.012128776 -0.005225437 0.014632996 ------------------------------------------------------------------- Cartesian Forces: Max 0.098100644 RMS 0.035911644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058381058 RMS 0.011467270 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= -1.37D-01 DEPred=-1.12D-01 R= 1.22D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0251D+00 Trust test= 1.22D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.131 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.48416. Iteration 1 RMS(Cart)= 0.08703040 RMS(Int)= 0.03425780 Iteration 2 RMS(Cart)= 0.02185292 RMS(Int)= 0.01367156 Iteration 3 RMS(Cart)= 0.00153203 RMS(Int)= 0.01350687 Iteration 4 RMS(Cart)= 0.00003134 RMS(Int)= 0.01350684 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.01350684 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01350684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61658 0.01406 -0.12475 0.00000 -0.12592 2.49066 R2 2.90269 -0.01380 -0.04863 0.00000 -0.04840 2.85429 R3 2.30220 0.00758 0.01663 0.00000 0.01663 2.31884 R4 2.61391 0.01798 -0.12280 0.00000 -0.12383 2.49008 R5 2.88867 -0.02137 0.08174 0.00000 0.08191 2.97059 R6 2.30142 0.00483 -0.00415 0.00000 -0.00415 2.29728 R7 2.82717 -0.00236 -0.05564 0.00000 -0.05445 2.77272 R8 3.20468 -0.01778 0.18857 0.00000 0.21271 3.41739 R9 2.70590 0.03355 0.47793 0.00000 0.45154 3.15744 R10 2.22760 -0.01891 0.09944 0.00000 0.09944 2.32704 R11 3.04169 -0.02433 0.07739 0.00000 0.11371 3.15540 R12 2.89105 0.01990 0.39708 0.00000 0.36654 3.25759 R13 2.22136 -0.01082 0.11353 0.00000 0.11353 2.33489 R14 2.56223 -0.00811 0.00115 0.00000 0.01807 2.58031 R15 2.80690 0.00009 -0.03127 0.00000 -0.02552 2.78138 R16 2.07353 -0.00018 -0.00568 0.00000 -0.00568 2.06785 R17 2.79866 0.00050 -0.01377 0.00000 -0.00353 2.79513 R18 2.07545 0.00009 -0.00394 0.00000 -0.00394 2.07152 R19 2.97191 -0.03095 -0.01674 0.00000 -0.01402 2.95789 R20 2.26632 -0.02316 0.04633 0.00000 0.04144 2.30776 R21 3.38884 0.01724 0.29451 0.00000 0.28022 3.66907 R22 3.04835 -0.00758 0.08280 0.00000 0.04934 3.09769 R23 2.08445 0.00162 -0.01768 0.00000 -0.00922 2.07523 R24 2.28652 -0.01728 0.08082 0.00000 0.08369 2.37021 R25 3.01491 -0.02676 0.03033 0.00000 0.03622 3.05114 R26 2.08601 0.00244 -0.01502 0.00000 -0.00963 2.07638 R27 2.29240 -0.01732 0.08559 0.00000 0.08808 2.38047 R28 3.37113 0.01366 0.26909 0.00000 0.25916 3.63029 R29 2.32647 -0.01918 0.09444 0.00000 0.09198 2.41845 R30 1.85016 0.05838 0.49282 0.00000 0.50986 2.36002 A1 1.94833 -0.00978 0.07025 0.00000 0.07005 2.01838 A2 1.99882 0.01169 -0.02418 0.00000 -0.02439 1.97443 A3 2.33545 -0.00186 -0.04493 0.00000 -0.04511 2.29034 A4 1.90984 -0.00031 -0.03916 0.00000 -0.04123 1.86861 A5 1.91810 -0.00305 0.04730 0.00000 0.04721 1.96531 A6 2.00732 0.00904 -0.02782 0.00000 -0.02780 1.97952 A7 2.35759 -0.00599 -0.01937 0.00000 -0.01933 2.33826 A8 1.84828 0.00338 -0.06708 0.00000 -0.06994 1.77834 A9 2.18482 -0.00863 0.00066 0.00000 -0.00876 2.17606 A10 1.92161 -0.00113 0.05763 0.00000 0.06036 1.98197 A11 1.84045 0.00185 0.01235 0.00000 0.01035 1.85080 A12 1.82545 0.00277 0.00107 0.00000 0.00543 1.83087 A13 2.48434 -0.00431 -0.01445 0.00000 -0.02496 2.45938 A14 1.86001 -0.00059 -0.00059 0.00000 -0.00126 1.85875 A15 1.88383 0.00205 0.05318 0.00000 0.05678 1.94061 A16 1.29563 0.00520 0.09910 0.00000 0.09584 1.39147 A17 1.79355 0.00978 -0.01078 0.00000 -0.00687 1.78668 A18 2.09204 -0.00827 0.02708 0.00000 0.01922 2.11126 A19 1.68666 0.00069 0.07439 0.00000 0.07336 1.76001 A20 1.80795 0.00146 0.01725 0.00000 0.01506 1.82301 A21 2.13187 -0.00226 -0.04860 0.00000 -0.05011 2.08176 A22 2.80154 -0.01012 -0.05597 0.00000 -0.06606 2.73548 A23 1.77122 -0.00205 -0.02874 0.00000 -0.02521 1.74601 A24 1.81589 0.00215 0.04999 0.00000 0.05081 1.86669 A25 1.25354 0.00169 0.05786 0.00000 0.06531 1.31885 A26 2.06065 -0.00193 -0.01992 0.00000 -0.02149 2.03917 A27 2.11577 0.00395 0.08215 0.00000 0.08298 2.19875 A28 2.10055 -0.00248 -0.06550 0.00000 -0.06485 2.03569 A29 2.09326 -0.00192 -0.00536 0.00000 -0.00318 2.09008 A30 2.11438 0.00316 0.05855 0.00000 0.05713 2.17150 A31 2.07083 -0.00174 -0.05726 0.00000 -0.05954 2.01130 A32 1.87948 0.00202 -0.05141 0.00000 -0.05390 1.82558 A33 1.79053 -0.01119 0.12005 0.00000 0.10698 1.89751 A34 1.79511 0.00533 -0.00938 0.00000 -0.01049 1.78462 A35 1.99308 -0.00394 -0.05065 0.00000 -0.05862 1.93447 A36 2.46387 0.00324 0.15308 0.00000 0.10023 2.56410 A37 1.98413 0.00247 -0.03766 0.00000 -0.03335 1.95078 A38 1.43373 0.02263 0.17018 0.00000 0.17018 1.60390 A39 2.07952 -0.00828 -0.05861 0.00000 -0.05437 2.02516 A40 2.86525 -0.02519 -0.13193 0.00000 -0.14162 2.72364 A41 1.29379 0.01357 0.11239 0.00000 0.11890 1.41269 A42 1.72790 -0.01976 -0.14349 0.00000 -0.11901 1.60889 A43 1.92112 0.00173 -0.02489 0.00000 -0.00868 1.91244 A44 2.95530 -0.02000 -0.10933 0.00000 -0.12115 2.83415 A45 1.31741 0.01221 0.10042 0.00000 0.09895 1.41636 A46 1.40494 0.01832 0.13464 0.00000 0.13098 1.53592 A47 2.05338 -0.00992 -0.07395 0.00000 -0.07133 1.98204 A48 1.72051 -0.02082 -0.15015 0.00000 -0.13377 1.58674 A49 1.80607 0.00657 0.02627 0.00000 0.02470 1.83077 A50 1.78039 -0.00861 0.13938 0.00000 0.12331 1.90370 A51 1.79621 0.00306 -0.04111 0.00000 -0.04909 1.74712 A52 2.00259 -0.00394 -0.03297 0.00000 -0.04323 1.95935 A53 2.47281 0.00409 0.16562 0.00000 0.09044 2.56325 A54 1.81248 -0.01096 -0.09084 0.00000 -0.09292 1.71955 A55 1.85750 -0.01475 -0.12158 0.00000 -0.12455 1.73295 D1 0.00755 -0.00215 -0.04138 0.00000 -0.04364 -0.03609 D2 3.11780 -0.00083 -0.01821 0.00000 -0.02020 3.09760 D3 -0.07222 0.00191 0.02692 0.00000 0.03076 -0.04146 D4 2.36065 0.00123 -0.03277 0.00000 -0.03404 2.32661 D5 3.10087 -0.00135 -0.02019 0.00000 -0.02953 3.07134 D6 -1.91096 0.00061 0.05579 0.00000 0.05551 -1.85545 D7 3.10890 -0.00003 -0.00430 0.00000 0.00090 3.10980 D8 -0.74142 -0.00071 -0.06398 0.00000 -0.06390 -0.80532 D9 -0.00120 -0.00329 -0.05141 0.00000 -0.05939 -0.06059 D10 1.27016 -0.00133 0.02457 0.00000 0.02565 1.29581 D11 0.06135 0.00164 0.03631 0.00000 0.03602 0.09737 D12 -3.09722 0.00211 0.04087 0.00000 0.04019 -3.05703 D13 -0.10631 -0.00029 -0.01516 0.00000 -0.01459 -0.12090 D14 -2.22542 -0.00107 0.05224 0.00000 0.04980 -2.17562 D15 -3.05156 0.00723 0.08244 0.00000 0.08290 -2.96867 D16 1.86119 0.00125 -0.03897 0.00000 -0.04031 1.82088 D17 3.05707 -0.00112 -0.02118 0.00000 -0.02005 3.03702 D18 0.93797 -0.00190 0.04622 0.00000 0.04434 0.98230 D19 0.11182 0.00641 0.07642 0.00000 0.07743 0.18925 D20 -1.25861 0.00042 -0.04499 0.00000 -0.04578 -1.30438 D21 0.10125 0.00023 -0.01439 0.00000 -0.01553 0.08572 D22 -2.31065 0.00392 0.00820 0.00000 0.01186 -2.29879 D23 -3.13425 0.01267 0.16293 0.00000 0.15001 -2.98424 D24 1.96818 0.00393 -0.00791 0.00000 -0.00878 1.95940 D25 2.43794 -0.00635 -0.05792 0.00000 -0.06364 2.37430 D26 0.02604 -0.00267 -0.03533 0.00000 -0.03624 -0.01021 D27 -0.79756 0.00608 0.11940 0.00000 0.10191 -0.69565 D28 -1.97832 -0.00266 -0.05144 0.00000 -0.05688 -2.03520 D29 2.93829 -0.01004 -0.15930 0.00000 -0.14558 2.79271 D30 0.52639 -0.00635 -0.13670 0.00000 -0.11819 0.40820 D31 -0.29721 0.00240 0.01803 0.00000 0.01996 -0.27725 D32 -1.47797 -0.00634 -0.15281 0.00000 -0.13883 -1.61680 D33 -1.85259 -0.00307 0.00190 0.00000 0.00255 -1.85004 D34 2.01869 0.00061 0.02449 0.00000 0.02994 2.04863 D35 1.19510 0.00936 0.17922 0.00000 0.16809 1.36319 D36 0.01433 0.00062 0.00838 0.00000 0.00931 0.02364 D37 2.95614 0.00146 -0.03661 0.00000 -0.04227 2.91387 D38 1.06969 -0.00054 -0.06053 0.00000 -0.05210 1.01759 D39 0.82697 0.00031 0.05930 0.00000 0.05673 0.88369 D40 -1.05949 -0.00168 0.03537 0.00000 0.04689 -1.01260 D41 -1.14883 -0.00117 0.03771 0.00000 0.03011 -1.11872 D42 -3.03528 -0.00316 0.01378 0.00000 0.02027 -3.01501 D43 3.13476 0.00006 0.02097 0.00000 0.02727 -3.12116 D44 -1.28761 0.00256 0.02422 0.00000 0.02524 -1.26237 D45 -0.85449 0.00328 -0.02658 0.00000 -0.02354 -0.87803 D46 1.00633 0.00578 -0.02334 0.00000 -0.02557 0.98076 D47 1.12734 0.00108 -0.04992 0.00000 -0.04497 1.08238 D48 2.98817 0.00358 -0.04668 0.00000 -0.04700 2.94117 D49 -0.00267 0.00134 0.02700 0.00000 0.02924 0.02657 D50 3.03329 -0.00446 -0.03058 0.00000 -0.02646 3.00683 D51 -3.02505 0.00598 0.06536 0.00000 0.06397 -2.96107 D52 0.01091 0.00019 0.00778 0.00000 0.00827 0.01919 D53 0.86142 -0.00225 0.05711 0.00000 0.05431 0.91573 D54 -0.98743 0.00401 -0.08802 0.00000 -0.06922 -1.05665 D55 2.02718 0.02187 0.22702 0.00000 0.18430 2.21148 D56 -2.39831 -0.00640 0.02743 0.00000 0.03317 -2.36513 D57 2.03603 -0.00014 -0.11771 0.00000 -0.09036 1.94567 D58 -1.23254 0.01772 0.19734 0.00000 0.16316 -1.06938 D59 -0.92873 0.00331 -0.05689 0.00000 -0.05206 -0.98079 D60 0.95453 -0.00617 0.05493 0.00000 0.04254 0.99707 D61 -1.97923 -0.02186 -0.20279 0.00000 -0.16737 -2.14659 D62 2.31587 0.00866 -0.00519 0.00000 -0.00804 2.30783 D63 -2.08405 -0.00082 0.10664 0.00000 0.08655 -1.99750 D64 1.26537 -0.01651 -0.15109 0.00000 -0.12335 1.14202 D65 1.10147 0.00448 -0.04363 0.00000 -0.04015 1.06132 D66 -2.04675 -0.00034 -0.07435 0.00000 -0.09854 -2.14529 D67 -0.37186 -0.00999 -0.13836 0.00000 -0.14402 -0.51588 D68 -0.84860 0.00429 -0.02489 0.00000 -0.01407 -0.86267 D69 2.28636 -0.00053 -0.05561 0.00000 -0.07246 2.21391 D70 -2.32192 -0.01019 -0.11961 0.00000 -0.11794 -2.43986 D71 1.98813 0.02587 0.25686 0.00000 0.29435 2.28247 D72 -1.16010 0.02105 0.22614 0.00000 0.23596 -0.92414 D73 0.51480 0.01140 0.16214 0.00000 0.19048 0.70528 D74 -0.04943 -0.00320 -0.03160 0.00000 -0.03275 -0.08218 D75 -3.04687 -0.01290 -0.11100 0.00000 -0.10800 3.12832 D76 -2.04900 0.00417 0.01691 0.00000 0.01267 -2.03632 D77 3.11623 0.01224 0.11274 0.00000 0.10386 -3.06310 D78 0.11879 0.00254 0.03334 0.00000 0.02861 0.14740 D79 1.11666 0.01961 0.16125 0.00000 0.14928 1.26594 D80 1.96390 -0.00780 -0.05218 0.00000 -0.04746 1.91644 D81 -1.03353 -0.01749 -0.13158 0.00000 -0.12271 -1.15625 D82 -0.03567 -0.00043 -0.00367 0.00000 -0.00204 -0.03771 D83 1.94068 0.00919 0.01430 0.00000 0.01525 1.95593 D84 0.04461 -0.00127 -0.00759 0.00000 -0.00653 0.03808 D85 -2.84182 0.02342 0.12338 0.00000 0.14088 -2.70095 D86 -0.93517 -0.00492 0.02397 0.00000 0.02987 -0.90530 D87 0.93329 0.00035 0.08379 0.00000 0.07687 1.01016 D88 -2.02172 -0.02474 -0.29092 0.00000 -0.32503 -2.34674 D89 2.17944 -0.00590 0.01779 0.00000 0.03600 2.21544 D90 -2.23528 -0.00062 0.07761 0.00000 0.08300 -2.15228 D91 1.09289 -0.02572 -0.29710 0.00000 -0.31890 0.77400 D92 0.52552 0.00714 0.10786 0.00000 0.11694 0.64246 D93 2.39399 0.01242 0.16769 0.00000 0.16394 2.55792 D94 -0.56102 -0.01268 -0.20702 0.00000 -0.23796 -0.79899 D95 0.04367 -0.00114 -0.00642 0.00000 -0.00586 0.03782 D96 -1.79487 -0.01011 -0.03940 0.00000 -0.04492 -1.83979 D97 3.02721 -0.01930 -0.10469 0.00000 -0.12351 2.90369 D98 -0.05878 0.00130 0.00995 0.00000 0.00929 -0.04949 Item Value Threshold Converged? Maximum Force 0.058381 0.000450 NO RMS Force 0.011467 0.000300 NO Maximum Displacement 0.477797 0.001800 NO RMS Displacement 0.095777 0.001200 NO Predicted change in Energy=-4.326743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455796 0.244441 0.925761 2 8 0 -3.283545 1.264877 0.822476 3 6 0 -2.561900 2.361340 0.937888 4 6 0 -1.019719 2.065040 1.008337 5 6 0 -0.996560 0.600009 1.085742 6 8 0 -3.023187 -0.842707 0.882265 7 8 0 -3.227490 3.378502 0.952502 8 6 0 1.273014 0.480605 2.111768 9 6 0 1.320109 1.844917 2.141109 10 6 0 0.074677 2.618312 2.337441 11 6 0 -0.457921 2.051083 3.695598 12 6 0 -0.478592 0.412004 3.703651 13 6 0 -0.053964 -0.141500 2.247550 14 1 0 -0.101141 3.399938 1.415753 15 1 0 -0.537779 3.057936 4.126685 16 1 0 -0.607834 -0.632159 4.020395 17 1 0 -0.303292 -0.963797 1.299120 18 1 0 2.245038 2.432423 2.172705 19 1 0 2.135112 -0.193001 2.132836 20 1 0 -1.715045 0.621968 3.821640 21 1 0 -1.696844 1.869567 3.768364 22 1 0 -0.492481 0.334345 -0.010597 23 1 0 -0.564917 2.364114 -0.096240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.318001 0.000000 3 C 2.119591 1.317695 0.000000 4 C 2.320284 2.408259 1.571966 0.000000 5 C 1.510427 2.396175 2.361024 1.467258 0.000000 6 O 1.227076 2.124446 3.237560 3.533380 2.496006 7 O 3.227780 2.118362 1.215666 2.569543 3.565785 8 C 3.920001 4.799956 4.429641 2.997436 2.493583 9 C 4.277388 4.823781 4.096880 2.608912 2.833823 10 C 3.745851 3.924864 2.996051 1.808406 2.605350 11 C 3.863607 4.105740 3.482521 2.745393 3.034320 12 C 3.413808 4.110513 3.973603 3.207813 2.675273 13 C 2.768551 3.799859 3.777455 2.708718 1.669767 14 H 3.967575 3.877906 2.713370 1.670846 2.958089 15 H 4.673378 4.655329 3.840669 3.307900 3.936905 16 H 3.709468 4.580924 4.720303 4.064115 3.206484 17 H 2.496499 3.751811 4.035880 3.125968 1.723844 18 H 5.332914 5.809604 4.963514 3.485593 3.879071 19 H 4.767056 5.762317 5.478547 4.039333 3.395975 20 H 3.012865 3.445070 3.472550 3.237377 2.828753 21 H 3.361166 3.400224 3.000292 2.848588 3.049367 22 H 2.177029 3.057767 3.048085 2.076418 1.235569 23 H 3.018761 3.072995 2.248859 1.231414 2.166902 6 7 8 9 10 6 O 0.000000 7 O 4.226734 0.000000 8 C 4.660490 5.476883 0.000000 9 C 5.260440 4.944222 1.365440 0.000000 10 C 4.867541 3.660636 2.461043 1.479117 0.000000 11 C 4.782202 4.117904 2.823305 2.370723 1.565247 12 C 4.001185 4.891356 2.367894 2.780306 2.653380 13 C 3.342451 4.913129 1.471842 2.417697 2.764270 14 H 5.179092 3.160557 3.300795 2.228045 1.221213 15 H 5.649649 4.172859 3.739183 2.977528 1.941588 16 H 3.965618 5.688582 2.901498 3.658495 3.723401 17 H 2.754317 5.246583 2.287232 3.351604 3.748663 18 H 6.336079 5.686170 2.181316 1.096200 2.184527 19 H 5.347345 6.550292 1.094259 2.194859 3.491523 20 H 3.535030 4.256515 3.445597 3.678579 3.064529 21 H 4.176744 3.542434 3.673361 3.427910 2.397174 22 H 2.930380 4.204132 2.764561 3.193297 3.324373 23 H 4.157434 3.036139 3.435243 2.971299 2.529131 11 12 13 14 15 11 C 0.000000 12 C 1.639229 0.000000 13 C 2.658466 1.614591 0.000000 14 H 2.672900 3.782155 3.638117 0.000000 15 H 1.098165 2.680189 3.741873 2.767087 0.000000 16 H 2.706983 1.098776 1.921067 4.826873 3.692290 17 H 3.854415 2.775847 1.279788 4.369971 4.921833 18 H 3.125797 3.720759 3.451969 2.648323 3.457365 19 H 3.768548 3.108849 2.192685 4.292348 4.657077 20 H 1.907516 1.259691 2.412433 4.013738 2.722673 21 H 1.254262 1.900740 3.009372 3.228479 1.698248 22 H 4.084637 3.715086 2.349033 3.403745 4.953493 23 H 3.806241 4.272862 3.468793 1.890540 4.279628 16 17 18 19 20 16 H 0.000000 17 H 2.758273 0.000000 18 H 4.576516 4.334910 0.000000 19 H 3.358496 2.689800 2.628026 0.000000 20 H 1.684712 3.297090 4.656070 4.282516 0.000000 21 H 2.740091 4.008379 4.289681 4.648981 1.248869 22 H 4.146847 1.853732 4.082002 3.431711 4.032794 23 H 5.091775 3.618075 3.612288 4.335640 4.439329 21 22 23 21 H 0.000000 22 H 4.252992 0.000000 23 H 4.057215 2.032865 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 1.466208 1.092370 -0.133451 2 8 0 2.304449 0.106689 0.117373 3 6 0 1.666026 -1.017779 -0.136217 4 6 0 0.242816 -0.777345 -0.758905 5 6 0 0.110923 0.680470 -0.657788 6 8 0 1.935228 2.198803 0.114623 7 8 0 2.306538 -2.011466 0.146937 8 6 0 -2.380546 0.672687 -0.760155 9 6 0 -2.364461 -0.692221 -0.794704 10 6 0 -1.300738 -1.432049 -0.081309 11 6 0 -1.464013 -0.914978 1.387016 12 6 0 -1.534793 0.721471 1.451008 13 6 0 -1.289802 1.331598 -0.023654 14 1 0 -0.689798 -2.160862 -0.847432 15 1 0 -1.533431 -1.938631 1.778528 16 1 0 -1.616013 1.752478 1.822137 17 1 0 -0.685057 2.207636 -0.734076 18 1 0 -3.173290 -1.311340 -1.199851 19 1 0 -3.194461 1.315060 -1.109870 20 1 0 -0.473388 0.547635 2.106769 21 1 0 -0.400577 -0.695719 2.014871 22 1 0 0.138759 0.982836 -1.855466 23 1 0 0.347817 -1.036644 -1.958121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3277600 0.7797642 0.6137496 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.3025409609 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=895364. SCF Done: E(RAM1) = 0.297142357791 A.U. after 14 cycles Convg = 0.7880D-08 -V/T = 1.0064 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 0.044370875 -0.122473383 0.020870308 2 8 -0.084805962 -0.006948591 -0.013839624 3 6 0.081348350 0.101358776 0.018347491 4 6 0.004786034 0.022477015 -0.014864059 5 6 0.034261049 -0.024782034 -0.036660621 6 8 0.005260043 -0.019169160 -0.001026717 7 8 -0.001170227 0.035253954 0.000546475 8 6 0.008094325 0.022179228 0.000628032 9 6 0.008012840 -0.016860716 -0.001455360 10 6 -0.047250742 -0.057764345 -0.078228134 11 6 -0.070742416 -0.014304606 -0.062202063 12 6 -0.081202763 0.016363129 -0.072015838 13 6 -0.060209772 0.065606692 -0.080966642 14 1 0.021226448 0.015860724 0.075964340 15 1 0.030987722 -0.009427140 0.051773252 16 1 0.035919698 0.003978730 0.054970717 17 1 0.024809770 -0.007760791 0.086238069 18 1 0.003167915 -0.002453659 -0.004378766 19 1 0.004071703 0.003213972 -0.004773772 20 1 0.036311122 -0.048659887 -0.015057737 21 1 0.037521079 0.049313340 -0.017986363 22 1 -0.016433697 -0.004032490 0.042442178 23 1 -0.018333392 -0.000968757 0.051674835 ------------------------------------------------------------------- Cartesian Forces: Max 0.122473383 RMS 0.043687467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.113478662 RMS 0.020267678 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 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.00751 0.00997 0.01235 0.01487 Eigenvalues --- 0.01533 0.01633 0.02027 0.02133 0.02184 Eigenvalues --- 0.02251 0.02521 0.02777 0.03628 0.04257 Eigenvalues --- 0.04723 0.05552 0.05786 0.06355 0.06950 Eigenvalues --- 0.07432 0.08245 0.08494 0.08799 0.09460 Eigenvalues --- 0.10763 0.10946 0.11758 0.12788 0.13519 Eigenvalues --- 0.14750 0.15713 0.15805 0.16603 0.18692 Eigenvalues --- 0.22223 0.22852 0.23794 0.24625 0.24926 Eigenvalues --- 0.25003 0.25677 0.25829 0.27802 0.29300 Eigenvalues --- 0.30133 0.30464 0.30653 0.31381 0.31526 Eigenvalues --- 0.32448 0.33692 0.33692 0.36235 0.36683 Eigenvalues --- 0.37045 0.37288 0.41836 0.49896 0.51690 Eigenvalues --- 0.57321 1.02639 1.03459 RFO step: Lambda=-1.35090463D-01 EMin= 6.66362249D-03 Quartic linear search produced a step of -0.01867. Iteration 1 RMS(Cart)= 0.04906684 RMS(Int)= 0.00244845 Iteration 2 RMS(Cart)= 0.00141659 RMS(Int)= 0.00143591 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00143587 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49066 0.10474 0.00235 0.13955 0.14204 2.63270 R2 2.85429 0.00085 0.00090 0.00139 0.00259 2.85689 R3 2.31884 0.01459 -0.00031 0.00960 0.00929 2.32813 R4 2.49008 0.11348 0.00231 0.15092 0.15304 2.64312 R5 2.97059 -0.03148 -0.00153 -0.02989 -0.03173 2.93885 R6 2.29728 0.03014 0.00008 0.01924 0.01931 2.31659 R7 2.77272 0.04406 0.00102 0.07334 0.07452 2.84724 R8 3.41739 -0.05105 -0.00397 -0.07703 -0.08170 3.33569 R9 3.15744 0.00179 -0.00843 0.07441 0.06601 3.22345 R10 2.32704 -0.05336 -0.00186 -0.06578 -0.06764 2.25940 R11 3.15540 -0.05755 -0.00212 -0.08979 -0.09209 3.06331 R12 3.25759 -0.00699 -0.00684 0.06561 0.05871 3.31631 R13 2.33489 -0.04350 -0.00212 -0.05127 -0.05339 2.28150 R14 2.58031 -0.02586 -0.00034 -0.02712 -0.02931 2.55100 R15 2.78138 0.01116 0.00048 0.01916 0.01875 2.80013 R16 2.06785 0.00114 0.00011 0.00157 0.00167 2.06952 R17 2.79513 0.00672 0.00007 0.01105 0.01028 2.80540 R18 2.07152 0.00123 0.00007 0.00187 0.00194 2.07346 R19 2.95789 -0.03811 0.00026 -0.06107 -0.05847 2.89941 R20 2.30776 -0.03999 -0.00077 -0.06915 -0.06913 2.23863 R21 3.66907 0.00643 -0.00523 0.07830 0.07107 3.74013 R22 3.09769 -0.03307 -0.00092 -0.06910 -0.06985 3.02784 R23 2.07523 0.00562 0.00017 0.00150 0.00295 2.07818 R24 2.37021 -0.04068 -0.00156 -0.05635 -0.05778 2.31243 R25 3.05114 -0.04104 -0.00068 -0.06464 -0.06398 2.98715 R26 2.07638 0.00650 0.00018 0.00226 0.00295 2.07934 R27 2.38047 -0.04077 -0.00164 -0.05468 -0.05602 2.32445 R28 3.63029 0.00247 -0.00484 0.06735 0.06165 3.69194 R29 2.41845 -0.04124 -0.00172 -0.06886 -0.06999 2.34846 R30 2.36002 0.02912 -0.00952 0.06557 0.05759 2.41761 A1 2.01838 -0.03695 -0.00131 -0.06006 -0.06118 1.95720 A2 1.97443 0.03401 0.00046 0.05766 0.05802 2.03245 A3 2.29034 0.00295 0.00084 0.00245 0.00320 2.29353 A4 1.86861 0.00556 0.00077 0.02510 0.02535 1.89396 A5 1.96531 -0.02038 -0.00088 -0.03783 -0.03941 1.92590 A6 1.97952 0.03124 0.00052 0.05434 0.05520 2.03472 A7 2.33826 -0.01084 0.00036 -0.01641 -0.01571 2.32254 A8 1.77834 0.02531 0.00131 0.03123 0.03295 1.81128 A9 2.17606 -0.01543 0.00016 -0.02709 -0.02645 2.14961 A10 1.98197 -0.01893 -0.00113 -0.03722 -0.03778 1.94419 A11 1.85080 -0.00056 -0.00019 0.00139 0.00003 1.85083 A12 1.83087 -0.00488 -0.00010 -0.00852 -0.00897 1.82190 A13 2.45938 -0.00997 0.00047 -0.01135 -0.01275 2.44663 A14 1.85875 0.00136 0.00002 0.01966 0.01955 1.87830 A15 1.94061 -0.00130 -0.00106 -0.00587 -0.00703 1.93358 A16 1.39147 0.00305 -0.00179 0.01268 0.01157 1.40304 A17 1.78668 0.02634 0.00013 0.04094 0.04154 1.82823 A18 2.11126 -0.01935 -0.00036 -0.02648 -0.02680 2.08445 A19 1.76001 -0.01704 -0.00137 -0.01961 -0.02052 1.73950 A20 1.82301 -0.00028 -0.00028 0.00326 0.00208 1.82509 A21 2.08176 -0.00286 0.00094 -0.01535 -0.01495 2.06682 A22 2.73548 -0.00969 0.00123 -0.02362 -0.02453 2.71094 A23 1.74601 0.00148 0.00047 0.01838 0.01889 1.76490 A24 1.86669 -0.00256 -0.00095 -0.01211 -0.01303 1.85366 A25 1.31885 -0.00026 -0.00122 0.00359 0.00329 1.32214 A26 2.03917 0.00003 0.00040 -0.00803 -0.00721 2.03196 A27 2.19875 -0.00671 -0.00155 -0.00430 -0.00627 2.19248 A28 2.03569 0.00577 0.00121 0.00980 0.01075 2.04644 A29 2.09008 -0.00147 0.00006 -0.01183 -0.01132 2.07875 A30 2.17150 -0.00504 -0.00107 -0.00172 -0.00323 2.16827 A31 2.01130 0.00566 0.00111 0.01071 0.01153 2.02283 A32 1.82558 0.01259 0.00101 0.01066 0.01180 1.83737 A33 1.89751 -0.02519 -0.00200 -0.02240 -0.02457 1.87294 A34 1.78462 0.00867 0.00020 0.02292 0.02336 1.80798 A35 1.93447 0.00344 0.00109 0.00298 0.00268 1.93714 A36 2.56410 -0.01215 -0.00187 -0.02612 -0.02940 2.53469 A37 1.95078 0.00783 0.00062 0.01016 0.01004 1.96082 A38 1.60390 0.02066 -0.00318 0.07642 0.07190 1.67581 A39 2.02516 -0.00465 0.00101 -0.00835 -0.00858 2.01657 A40 2.72364 -0.03011 0.00264 -0.09423 -0.09271 2.63093 A41 1.41269 0.01134 -0.00222 0.02884 0.02783 1.44052 A42 1.60889 -0.01081 0.00222 -0.01321 -0.00510 1.60379 A43 1.91244 0.00635 0.00016 0.00793 0.00837 1.92081 A44 2.83415 -0.02474 0.00226 -0.07456 -0.07353 2.76062 A45 1.41636 0.00980 -0.00185 0.02132 0.02012 1.43648 A46 1.53592 0.01870 -0.00245 0.06832 0.06577 1.60169 A47 1.98204 -0.00645 0.00133 -0.01654 -0.01602 1.96602 A48 1.58674 -0.01482 0.00250 -0.02641 -0.01903 1.56771 A49 1.83077 0.01045 -0.00046 0.01516 0.01500 1.84577 A50 1.90370 -0.02315 -0.00230 -0.01728 -0.02005 1.88365 A51 1.74712 0.00856 0.00092 0.01798 0.01900 1.76612 A52 1.95935 -0.00040 0.00081 -0.00493 -0.00633 1.95303 A53 2.56325 -0.01015 -0.00169 -0.02867 -0.03174 2.53150 A54 1.71955 -0.00939 0.00173 -0.02049 -0.01955 1.70001 A55 1.73295 -0.01168 0.00233 -0.02940 -0.02816 1.70479 D1 -0.03609 -0.00205 0.00081 -0.01808 -0.01761 -0.05370 D2 3.09760 -0.00090 0.00038 -0.01178 -0.01202 3.08558 D3 -0.04146 0.00290 -0.00057 0.01607 0.01564 -0.02582 D4 2.32661 0.00922 0.00064 0.01296 0.01299 2.33960 D5 3.07134 -0.00294 0.00055 -0.01752 -0.01831 3.05302 D6 -1.85545 -0.00704 -0.00104 -0.01768 -0.01925 -1.87470 D7 3.10980 0.00137 -0.00002 0.00816 0.00874 3.11853 D8 -0.80532 0.00769 0.00119 0.00504 0.00608 -0.79923 D9 -0.06059 -0.00447 0.00111 -0.02544 -0.02522 -0.08581 D10 1.29581 -0.00856 -0.00048 -0.02560 -0.02615 1.26965 D11 0.09737 0.00163 -0.00067 0.01359 0.01344 0.11081 D12 -3.05703 0.00323 -0.00075 0.01983 0.01979 -3.03724 D13 -0.12090 0.00014 0.00027 -0.00265 -0.00259 -0.12349 D14 -2.17562 -0.00654 -0.00093 -0.00266 -0.00328 -2.17890 D15 -2.96867 0.00968 -0.00155 0.03683 0.03545 -2.93322 D16 1.82088 0.01132 0.00075 0.03153 0.03229 1.85317 D17 3.03702 -0.00230 0.00037 -0.01125 -0.01101 3.02601 D18 0.98230 -0.00898 -0.00083 -0.01126 -0.01170 0.97060 D19 0.18925 0.00724 -0.00145 0.02823 0.02703 0.21629 D20 -1.30438 0.00888 0.00085 0.02293 0.02387 -1.28052 D21 0.08572 0.00262 0.00029 -0.00069 -0.00088 0.08484 D22 -2.29879 0.00597 -0.00022 0.00920 0.00873 -2.29006 D23 -2.98424 0.01579 -0.00280 0.07935 0.07610 -2.90813 D24 1.95940 0.00943 0.00016 0.01838 0.01865 1.97805 D25 2.37430 -0.00411 0.00119 -0.01955 -0.01846 2.35585 D26 -0.01021 -0.00076 0.00068 -0.00966 -0.00884 -0.01905 D27 -0.69565 0.00907 -0.00190 0.06048 0.05853 -0.63712 D28 -2.03520 0.00271 0.00106 -0.00048 0.00108 -2.03412 D29 2.79271 -0.01014 0.00272 -0.06231 -0.05980 2.73291 D30 0.40820 -0.00680 0.00221 -0.05242 -0.05018 0.35801 D31 -0.27725 0.00303 -0.00037 0.01773 0.01719 -0.26006 D32 -1.61680 -0.00333 0.00259 -0.04323 -0.04026 -1.65706 D33 -1.85004 -0.00729 -0.00005 -0.02129 -0.02189 -1.87193 D34 2.04863 -0.00394 -0.00056 -0.01139 -0.01228 2.03636 D35 1.36319 0.00589 -0.00314 0.05875 0.05509 1.41828 D36 0.02364 -0.00047 -0.00017 -0.00221 -0.00236 0.02128 D37 2.91387 0.01708 0.00079 0.03726 0.03798 2.95185 D38 1.01759 0.01152 0.00097 0.01544 0.01629 1.03388 D39 0.88369 -0.00341 -0.00106 0.01936 0.01784 0.90153 D40 -1.01260 -0.00897 -0.00088 -0.00245 -0.00384 -1.01644 D41 -1.11872 -0.00171 -0.00056 0.00377 0.00318 -1.11554 D42 -3.01501 -0.00727 -0.00038 -0.01804 -0.01850 -3.03351 D43 -3.12116 -0.01068 -0.00051 -0.01959 -0.02005 -3.14120 D44 -1.26237 -0.00526 -0.00047 0.00071 0.00001 -1.26236 D45 -0.87803 0.00672 0.00044 -0.00151 -0.00090 -0.87893 D46 0.98076 0.01214 0.00048 0.01880 0.01916 0.99992 D47 1.08238 0.00514 0.00084 0.00449 0.00544 1.08781 D48 2.94117 0.01056 0.00088 0.02480 0.02549 2.96666 D49 0.02657 -0.00117 -0.00055 0.00060 0.00008 0.02666 D50 3.00683 -0.00727 0.00049 -0.02058 -0.02076 2.98607 D51 -2.96107 0.00551 -0.00119 0.01995 0.01944 -2.94163 D52 0.01919 -0.00060 -0.00015 -0.00123 -0.00140 0.01778 D53 0.91573 -0.00409 -0.00101 0.01108 0.01015 0.92587 D54 -1.05665 0.01457 0.00129 0.01853 0.01998 -1.03667 D55 2.21148 0.02492 -0.00344 0.09412 0.09379 2.30528 D56 -2.36513 -0.01121 -0.00062 -0.00752 -0.00892 -2.37406 D57 1.94567 0.00745 0.00169 -0.00007 0.00092 1.94659 D58 -1.06938 0.01780 -0.00305 0.07551 0.07473 -0.99465 D59 -0.98079 0.00420 0.00097 -0.01285 -0.01210 -0.99289 D60 0.99707 -0.01561 -0.00079 -0.02492 -0.02573 0.97134 D61 -2.14659 -0.02426 0.00312 -0.08859 -0.08870 -2.23529 D62 2.30783 0.01067 0.00015 0.00735 0.00816 2.31599 D63 -1.99750 -0.00914 -0.00162 -0.00473 -0.00547 -2.00297 D64 1.14202 -0.01779 0.00230 -0.06840 -0.06844 1.07359 D65 1.06132 0.01805 0.00075 0.02586 0.02737 1.08869 D66 -2.14529 0.00484 0.00184 -0.03219 -0.03564 -2.18094 D67 -0.51588 0.00265 0.00269 -0.00989 -0.00702 -0.52290 D68 -0.86267 0.00917 0.00026 0.01186 0.01312 -0.84955 D69 2.21391 -0.00404 0.00135 -0.04619 -0.04989 2.16402 D70 -2.43986 -0.00623 0.00220 -0.02390 -0.02127 -2.46113 D71 2.28247 0.02390 -0.00550 0.12072 0.11617 2.39864 D72 -0.92414 0.01069 -0.00441 0.06267 0.05315 -0.87098 D73 0.70528 0.00850 -0.00356 0.08496 0.08178 0.78705 D74 -0.08218 -0.00308 0.00061 -0.01089 -0.01034 -0.09252 D75 3.12832 -0.02132 0.00202 -0.10503 -0.09905 3.02927 D76 -2.03632 0.00078 -0.00024 0.00003 0.00016 -2.03616 D77 -3.06310 0.01868 -0.00194 0.09883 0.09180 -2.97130 D78 0.14740 0.00044 -0.00053 0.00468 0.00309 0.15049 D79 1.26594 0.02254 -0.00279 0.10975 0.10230 1.36824 D80 1.91644 -0.00387 0.00089 -0.00925 -0.00880 1.90764 D81 -1.15625 -0.02212 0.00229 -0.10339 -0.09750 -1.25375 D82 -0.03771 -0.00002 0.00004 0.00167 0.00171 -0.03600 D83 1.95593 0.01279 -0.00028 0.02088 0.02030 1.97624 D84 0.03808 -0.00112 0.00012 -0.00368 -0.00347 0.03461 D85 -2.70095 0.03021 -0.00263 0.09904 0.09719 -2.60376 D86 -0.90530 -0.01534 -0.00056 -0.01907 -0.02042 -0.92572 D87 1.01016 -0.00737 -0.00144 -0.00001 -0.00228 1.00789 D88 -2.34674 -0.02179 0.00607 -0.12079 -0.11511 -2.46185 D89 2.21544 -0.01144 -0.00067 0.00452 0.00779 2.22324 D90 -2.15228 -0.00347 -0.00155 0.02359 0.02594 -2.12634 D91 0.77400 -0.01789 0.00595 -0.09719 -0.08689 0.68710 D92 0.64246 -0.00363 -0.00218 0.00300 0.00044 0.64290 D93 2.55792 0.00433 -0.00306 0.02207 0.01858 2.57650 D94 -0.79899 -0.01009 0.00444 -0.09872 -0.09425 -0.89323 D95 0.03782 -0.00108 0.00011 -0.00357 -0.00339 0.03443 D96 -1.83979 -0.01217 0.00084 -0.02134 -0.02078 -1.86057 D97 2.90369 -0.02610 0.00231 -0.08433 -0.08406 2.81963 D98 -0.04949 0.00112 -0.00017 0.00468 0.00441 -0.04508 Item Value Threshold Converged? Maximum Force 0.113479 0.000450 NO RMS Force 0.020268 0.000300 NO Maximum Displacement 0.209863 0.001800 NO RMS Displacement 0.049317 0.001200 NO Predicted change in Energy=-9.232154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445643 0.166109 0.968021 2 8 0 -3.294967 1.264808 0.856562 3 6 0 -2.530340 2.430547 0.969283 4 6 0 -1.015550 2.081362 1.014525 5 6 0 -0.996336 0.576966 1.095468 6 8 0 -2.979346 -0.944136 0.949979 7 8 0 -3.146788 3.489556 1.005178 8 6 0 1.272580 0.495962 2.081995 9 6 0 1.316847 1.844835 2.111958 10 6 0 0.057505 2.604301 2.314878 11 6 0 -0.500754 2.033253 3.624969 12 6 0 -0.512857 0.431063 3.634905 13 6 0 -0.066195 -0.123140 2.223497 14 1 0 -0.079573 3.430366 1.476918 15 1 0 -0.567523 2.996491 4.151379 16 1 0 -0.637029 -0.587022 4.033433 17 1 0 -0.266398 -0.996473 1.362312 18 1 0 2.243080 2.431114 2.159707 19 1 0 2.140032 -0.171598 2.117064 20 1 0 -1.728017 0.605453 3.712280 21 1 0 -1.714746 1.883673 3.660359 22 1 0 -0.505226 0.292674 0.029820 23 1 0 -0.572813 2.392093 -0.051748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393166 0.000000 3 C 2.266022 1.398681 0.000000 4 C 2.390716 2.426407 1.555174 0.000000 5 C 1.511800 2.411205 2.409327 1.506695 0.000000 6 O 1.231993 2.233333 3.404477 3.607533 2.503447 7 O 3.396805 2.234625 1.225886 2.554461 3.621571 8 C 3.895501 4.791168 4.409416 2.981363 2.475434 9 C 4.275868 4.814694 4.055812 2.588509 2.826934 10 C 3.744938 3.893584 2.921945 1.765171 2.589909 11 C 3.785260 4.007769 3.365966 2.661155 2.960531 12 C 3.304260 4.019261 3.895345 3.137288 2.589165 13 C 2.705856 3.770925 3.763825 2.687511 1.621036 14 H 4.063574 3.925970 2.695105 1.705776 3.021233 15 H 4.655337 4.614487 3.781359 3.298187 3.921297 16 H 3.638000 4.537226 4.698869 4.046895 3.180504 17 H 2.501234 3.813319 4.126060 3.186730 1.754914 18 H 5.341769 5.807618 4.919620 3.471663 3.881274 19 H 4.739490 5.761193 5.468175 4.031020 3.382426 20 H 2.870360 3.323433 3.390977 3.156548 2.717328 21 H 3.276113 3.277403 2.864638 2.743791 2.966860 22 H 2.159041 3.067768 3.090984 2.104633 1.207318 23 H 3.082600 3.083167 2.208143 1.195620 2.188644 6 7 8 9 10 6 O 0.000000 7 O 4.437196 0.000000 8 C 4.629710 5.445360 0.000000 9 C 5.252221 4.884066 1.349932 0.000000 10 C 4.865883 3.573021 2.444532 1.484556 0.000000 11 C 4.707848 3.998201 2.808691 2.372419 1.534304 12 C 3.896610 4.817409 2.367176 2.768742 2.605906 13 C 3.283645 4.901625 1.481766 2.407940 2.731774 14 H 5.274714 3.103844 3.287121 2.206167 1.184630 15 H 5.620888 4.098084 3.731082 3.006060 1.979194 16 H 3.888659 5.664601 2.937272 3.663826 3.690576 17 H 2.744603 5.343093 2.261362 3.337913 3.738699 18 H 6.334784 5.612835 2.166270 1.097229 2.197910 19 H 5.307253 6.526163 1.095143 2.177995 3.475869 20 H 3.405489 4.202304 3.416635 3.656267 3.022618 21 H 4.116050 3.417541 3.652546 3.404351 2.338910 22 H 2.915074 4.260191 2.722745 3.172452 3.298754 23 H 4.233825 2.991131 3.399065 2.924368 2.458302 11 12 13 14 15 11 C 0.000000 12 C 1.602266 0.000000 13 C 2.608255 1.580734 0.000000 14 H 2.596813 3.720276 3.631110 0.000000 15 H 1.099724 2.617471 3.701372 2.753013 0.000000 16 H 2.655420 1.100337 1.953690 4.794364 3.586127 17 H 3.788638 2.695047 1.242751 4.432261 4.879890 18 H 3.135907 3.711011 3.443986 2.619050 3.490831 19 H 3.756181 3.115263 2.209325 4.279086 4.637465 20 H 1.884784 1.230046 2.347120 3.961608 2.693811 21 H 1.223684 1.885540 2.968095 3.135835 1.672000 22 H 3.994337 3.607748 2.275492 3.481434 4.929681 23 H 3.694889 4.176199 3.429256 1.912620 4.246363 16 17 18 19 20 16 H 0.000000 17 H 2.727619 0.000000 18 H 4.573295 4.322230 0.000000 19 H 3.399576 2.653484 2.605100 0.000000 20 H 1.647844 3.197631 4.638225 4.255623 0.000000 21 H 2.721212 3.959036 4.268025 4.633057 1.279343 22 H 4.101238 1.869351 4.081977 3.401400 3.892757 23 H 5.056476 3.684540 3.580686 4.316918 4.323712 21 22 23 21 H 0.000000 22 H 4.144276 0.000000 23 H 3.916917 2.102090 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 1.431619 1.174992 -0.144021 2 8 0 2.307586 0.119020 0.097885 3 6 0 1.635240 -1.081851 -0.151449 4 6 0 0.229395 -0.799526 -0.753495 5 6 0 0.092601 0.697955 -0.658807 6 8 0 1.858266 2.306675 0.090653 7 8 0 2.235865 -2.114296 0.124416 8 6 0 -2.380857 0.640931 -0.739615 9 6 0 -2.357515 -0.708670 -0.758293 10 6 0 -1.265079 -1.421836 -0.049855 11 6 0 -1.353473 -0.883244 1.384088 12 6 0 -1.437180 0.716174 1.430024 13 6 0 -1.268264 1.309826 -0.025230 14 1 0 -0.736667 -2.205329 -0.764185 15 1 0 -1.463867 -1.864080 1.869028 16 1 0 -1.552891 1.720937 1.863388 17 1 0 -0.768831 2.226347 -0.699757 18 1 0 -3.180600 -1.335246 -1.124141 19 1 0 -3.216214 1.268980 -1.066835 20 1 0 -0.363958 0.590447 2.017733 21 1 0 -0.281638 -0.683864 1.939804 22 1 0 0.088865 1.005737 -1.826229 23 1 0 0.303139 -1.083622 -1.912529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2804725 0.8107758 0.6171705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.4265355043 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=895364. SCF Done: E(RAM1) = 0.191512303069 A.U. after 13 cycles Convg = 0.9060D-08 -V/T = 1.0041 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 -0.000387030 -0.028658314 0.014071245 2 8 0.005871058 0.002888402 0.001248718 3 6 0.029151078 0.014323897 0.012708945 4 6 0.000488122 -0.008372442 -0.001770864 5 6 0.019604265 0.000259374 -0.038740735 6 8 0.007418337 0.020954948 -0.001584731 7 8 0.008456796 -0.014971094 -0.002307196 8 6 0.007179110 0.003318528 0.002850800 9 6 0.009520525 0.000727492 0.001814319 10 6 -0.044683073 -0.053089309 -0.088006648 11 6 -0.061033608 -0.003460878 -0.040833375 12 6 -0.072953352 0.002060207 -0.058677672 13 6 -0.046823454 0.056704260 -0.077006477 14 1 0.020074064 0.021877103 0.068705645 15 1 0.030057354 -0.011991240 0.046314922 16 1 0.035846625 0.006802559 0.052014094 17 1 0.021661734 -0.008417995 0.079505464 18 1 0.001853208 -0.001246193 -0.005085184 19 1 0.002479340 0.001916636 -0.005482907 20 1 0.025518094 -0.046608463 -0.013383472 21 1 0.026959556 0.048131681 -0.016936922 22 1 -0.013585322 -0.000658637 0.031480985 23 1 -0.012673429 -0.002490522 0.039101045 ------------------------------------------------------------------- Cartesian Forces: Max 0.088006648 RMS 0.032357042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048719258 RMS 0.012887846 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.06D-01 DEPred=-9.23D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 5.94D-01 DXNew= 1.4270D+00 1.7819D+00 Trust test= 1.14D+00 RLast= 5.94D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00788 0.01015 0.01275 0.01527 Eigenvalues --- 0.01542 0.01657 0.02024 0.02121 0.02223 Eigenvalues --- 0.02317 0.02633 0.02863 0.03673 0.04325 Eigenvalues --- 0.04856 0.05513 0.05807 0.06291 0.06916 Eigenvalues --- 0.07336 0.08182 0.08391 0.08698 0.09393 Eigenvalues --- 0.10634 0.10723 0.11508 0.12618 0.13226 Eigenvalues --- 0.13842 0.15187 0.15718 0.16377 0.18596 Eigenvalues --- 0.19644 0.22355 0.23291 0.23922 0.24805 Eigenvalues --- 0.25008 0.25577 0.25750 0.26708 0.29172 Eigenvalues --- 0.29596 0.30363 0.30478 0.30791 0.31335 Eigenvalues --- 0.32142 0.33691 0.33692 0.36155 0.36682 Eigenvalues --- 0.37135 0.37341 0.38142 0.45787 0.50618 Eigenvalues --- 0.78021 1.02747 1.17889 RFO step: Lambda=-2.13157021D-01 EMin= 6.68931374D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10383035 RMS(Int)= 0.03451120 Iteration 2 RMS(Cart)= 0.02453009 RMS(Int)= 0.01662447 Iteration 3 RMS(Cart)= 0.00129211 RMS(Int)= 0.01654645 Iteration 4 RMS(Cart)= 0.00005023 RMS(Int)= 0.01654632 Iteration 5 RMS(Cart)= 0.00000316 RMS(Int)= 0.01654632 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01654632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 -0.00155 0.28409 -0.15456 0.13147 2.76417 R2 2.85689 -0.01134 0.00519 -0.02893 -0.02296 2.83393 R3 2.32813 -0.02207 0.01858 -0.04783 -0.02924 2.29888 R4 2.64312 -0.00106 0.30608 -0.16757 0.13939 2.78251 R5 2.93885 -0.03753 -0.06346 -0.04943 -0.11486 2.82399 R6 2.31659 -0.01725 0.03863 -0.04905 -0.01042 2.30617 R7 2.84724 -0.00721 0.14905 -0.06291 0.08528 2.93252 R8 3.33569 -0.04872 -0.16340 -0.09624 -0.26371 3.07198 R9 3.22345 0.00758 0.13202 0.09018 0.21822 3.44167 R10 2.25940 -0.04021 -0.13528 -0.05090 -0.18618 2.07321 R11 3.06331 -0.04703 -0.18418 -0.07898 -0.26058 2.80273 R12 3.31631 0.00153 0.11743 0.08408 0.19556 3.51187 R13 2.28150 -0.03316 -0.10678 -0.04297 -0.14974 2.13176 R14 2.55100 -0.00917 -0.05861 0.01129 -0.06069 2.49031 R15 2.80013 0.00805 0.03750 0.02356 0.05555 2.85568 R16 2.06952 0.00062 0.00334 0.00080 0.00414 2.07366 R17 2.80540 0.00493 0.02056 0.01589 0.03034 2.83574 R18 2.07346 0.00068 0.00389 0.00090 0.00479 2.07825 R19 2.89941 -0.02532 -0.11695 -0.01928 -0.10812 2.79129 R20 2.23863 -0.03049 -0.13826 -0.04868 -0.17593 2.06270 R21 3.74013 0.01025 0.14213 0.10024 0.21298 3.95312 R22 3.02784 -0.02415 -0.13970 -0.05483 -0.19420 2.83364 R23 2.07818 0.00331 0.00589 -0.00225 0.02531 2.10349 R24 2.31243 -0.02944 -0.11557 -0.03779 -0.15168 2.16074 R25 2.98715 -0.03317 -0.12796 -0.04914 -0.15409 2.83307 R26 2.07934 0.00402 0.00590 -0.00281 0.01637 2.09570 R27 2.32445 -0.02850 -0.11204 -0.03092 -0.14327 2.18118 R28 3.69194 0.00761 0.12330 0.09652 0.20101 3.89295 R29 2.34846 -0.03454 -0.13998 -0.06301 -0.19475 2.15371 R30 2.41761 0.02996 0.11517 0.08553 0.21294 2.63055 A1 1.95720 -0.01021 -0.12237 0.03037 -0.09227 1.86492 A2 2.03245 0.00211 0.11604 -0.05822 0.05795 2.09040 A3 2.29353 0.00810 0.00639 0.02785 0.03430 2.32783 A4 1.89396 0.00187 0.05071 -0.00495 0.04325 1.93721 A5 1.92590 0.00100 -0.07882 0.04004 -0.04339 1.88252 A6 2.03472 -0.00089 0.11040 -0.06257 0.05002 2.08474 A7 2.32254 -0.00011 -0.03143 0.02254 -0.00664 2.31590 A8 1.81128 0.00400 0.06589 -0.03273 0.03587 1.84715 A9 2.14961 -0.00520 -0.05289 0.00609 -0.04626 2.10335 A10 1.94419 -0.00849 -0.07556 -0.01653 -0.07878 1.86541 A11 1.85083 0.00251 0.00006 0.01651 0.00903 1.85986 A12 1.82190 0.00306 -0.01795 0.01453 -0.00425 1.81765 A13 2.44663 0.00155 -0.02551 0.02955 -0.02436 2.42227 A14 1.87830 0.00196 0.03910 0.02382 0.06170 1.94000 A15 1.93358 -0.00482 -0.01407 -0.02500 -0.03916 1.89442 A16 1.40304 0.00132 0.02313 0.00775 0.03686 1.43990 A17 1.82823 0.00328 0.08309 -0.03342 0.05230 1.88053 A18 2.08445 -0.00528 -0.05361 0.02138 -0.03478 2.04967 A19 1.73950 -0.00240 -0.04104 0.02176 -0.00943 1.73006 A20 1.82509 0.00273 0.00415 0.01441 0.01258 1.83767 A21 2.06682 0.00307 -0.02989 0.00138 -0.03187 2.03495 A22 2.71094 -0.00169 -0.04907 0.00575 -0.07397 2.63697 A23 1.76490 0.00207 0.03778 0.02424 0.06361 1.82851 A24 1.85366 -0.00492 -0.02606 -0.02358 -0.04705 1.80661 A25 1.32214 0.00153 0.00658 0.01324 0.02990 1.35203 A26 2.03196 -0.00316 -0.01441 -0.01725 -0.02656 2.00540 A27 2.19248 -0.00298 -0.01254 -0.00102 -0.01872 2.17375 A28 2.04644 0.00533 0.02149 0.01609 0.03451 2.08096 A29 2.07875 -0.00516 -0.02264 -0.02559 -0.04423 2.03452 A30 2.16827 -0.00156 -0.00647 0.00426 -0.00702 2.16125 A31 2.02283 0.00594 0.02306 0.01909 0.03941 2.06224 A32 1.83737 0.00564 0.02359 -0.00726 0.01451 1.85189 A33 1.87294 -0.02248 -0.04913 -0.02277 -0.07119 1.80175 A34 1.80798 0.01159 0.04672 0.03867 0.08563 1.89361 A35 1.93714 0.00357 0.00535 0.02183 0.00236 1.93950 A36 2.53469 -0.01627 -0.05881 -0.06832 -0.14606 2.38863 A37 1.96082 0.00423 0.02008 0.00038 0.01557 1.97640 A38 1.67581 0.01826 0.14381 0.07349 0.18972 1.86553 A39 2.01657 -0.00686 -0.01716 -0.01363 -0.04691 1.96966 A40 2.63093 -0.02539 -0.18541 -0.09289 -0.28514 2.34579 A41 1.44052 0.01134 0.05566 0.03496 0.09959 1.54011 A42 1.60379 -0.00501 -0.01019 0.01653 0.06516 1.66895 A43 1.92081 0.00356 0.01674 0.00049 0.01716 1.93797 A44 2.76062 -0.02311 -0.14706 -0.08399 -0.23963 2.52099 A45 1.43648 0.00890 0.04024 0.02224 0.07110 1.50757 A46 1.60169 0.01942 0.13153 0.08253 0.20168 1.80337 A47 1.96602 -0.00723 -0.03204 -0.01303 -0.05613 1.90990 A48 1.56771 -0.00937 -0.03806 -0.00169 0.01665 1.58436 A49 1.84577 0.00404 0.02999 -0.00568 0.02207 1.86784 A50 1.88365 -0.02022 -0.04011 -0.01666 -0.05880 1.82485 A51 1.76612 0.01248 0.03799 0.04057 0.07896 1.84507 A52 1.95303 -0.00072 -0.01266 0.00854 -0.03465 1.91837 A53 2.53150 -0.01512 -0.06349 -0.07337 -0.16085 2.37065 A54 1.70001 -0.00895 -0.03909 -0.02338 -0.07294 1.62707 A55 1.70479 -0.01126 -0.05631 -0.03371 -0.09726 1.60753 D1 -0.05370 -0.00088 -0.03522 -0.01435 -0.05300 -0.10670 D2 3.08558 -0.00060 -0.02403 -0.01290 -0.04345 3.04213 D3 -0.02582 0.00121 0.03128 0.01121 0.04455 0.01873 D4 2.33960 0.00429 0.02597 -0.00229 0.01940 2.35900 D5 3.05302 -0.00449 -0.03663 -0.02913 -0.08124 2.97179 D6 -1.87470 -0.00313 -0.03850 -0.00869 -0.05091 -1.92561 D7 3.11853 0.00089 0.01747 0.00962 0.03314 -3.13151 D8 -0.79923 0.00397 0.01216 -0.00388 0.00800 -0.79123 D9 -0.08581 -0.00481 -0.05044 -0.03072 -0.09264 -0.17845 D10 1.26965 -0.00345 -0.05231 -0.01028 -0.06232 1.20734 D11 0.11081 0.00118 0.02689 0.01266 0.04388 0.15470 D12 -3.03724 0.00124 0.03958 0.01324 0.05779 -2.97945 D13 -0.12349 -0.00029 -0.00518 -0.00491 -0.01136 -0.13485 D14 -2.17890 -0.00465 -0.00656 0.00014 -0.00696 -2.18586 D15 -2.93322 0.00473 0.07090 0.02473 0.10043 -2.83278 D16 1.85317 0.00454 0.06457 0.01432 0.07853 1.93169 D17 3.02601 -0.00037 -0.02202 -0.00520 -0.02810 2.99792 D18 0.97060 -0.00472 -0.02340 -0.00015 -0.02369 0.94691 D19 0.21629 0.00465 0.05406 0.02445 0.08370 0.29999 D20 -1.28052 0.00446 0.04774 0.01403 0.06179 -1.21872 D21 0.08484 0.00005 -0.00176 -0.00803 -0.01293 0.07190 D22 -2.29006 0.00149 0.01747 -0.00569 0.01400 -2.27606 D23 -2.90813 0.01314 0.15221 0.08942 0.23121 -2.67692 D24 1.97805 0.00467 0.03731 0.00592 0.04441 2.02246 D25 2.35585 -0.00219 -0.03692 -0.01089 -0.04984 2.30601 D26 -0.01905 -0.00074 -0.01768 -0.00855 -0.02291 -0.04196 D27 -0.63712 0.01090 0.11706 0.08656 0.19430 -0.44282 D28 -2.03412 0.00243 0.00216 0.00306 0.00750 -2.02662 D29 2.73291 -0.01058 -0.11960 -0.07686 -0.19252 2.54039 D30 0.35801 -0.00913 -0.10037 -0.07451 -0.16558 0.19243 D31 -0.26006 0.00251 0.03437 0.02060 0.05163 -0.20844 D32 -1.65706 -0.00596 -0.08053 -0.06291 -0.13517 -1.79224 D33 -1.87193 -0.00530 -0.04379 -0.02143 -0.06863 -1.94057 D34 2.03636 -0.00386 -0.02456 -0.01909 -0.04170 1.99466 D35 1.41828 0.00779 0.11019 0.07602 0.17551 1.59379 D36 0.02128 -0.00068 -0.00471 -0.00749 -0.01129 0.00999 D37 2.95185 0.00580 0.07595 0.00650 0.08046 3.03231 D38 1.03388 -0.00057 0.03259 -0.02460 0.00836 1.04224 D39 0.90153 0.00102 0.03567 0.03422 0.06488 0.96641 D40 -1.01644 -0.00536 -0.00769 0.00312 -0.00722 -1.02366 D41 -1.11554 -0.00069 0.00636 0.01017 0.01385 -1.10169 D42 -3.03351 -0.00706 -0.03700 -0.02093 -0.05825 -3.09176 D43 -3.14120 -0.00112 -0.04009 0.01037 -0.02745 3.11453 D44 -1.26236 0.00658 0.00002 0.04689 0.04580 -1.21656 D45 -0.87893 0.00171 -0.00180 -0.01777 -0.01923 -0.89816 D46 0.99992 0.00941 0.03831 0.01875 0.05402 1.05394 D47 1.08781 0.00249 0.01087 -0.00319 0.01104 1.09885 D48 2.96666 0.01019 0.05099 0.03333 0.08429 3.05095 D49 0.02666 -0.00133 0.00016 -0.00316 -0.00234 0.02431 D50 2.98607 -0.00602 -0.04152 -0.01655 -0.06441 2.92167 D51 -2.94163 0.00382 0.03888 0.01058 0.05630 -2.88533 D52 0.01778 -0.00087 -0.00281 -0.00281 -0.00576 0.01202 D53 0.92587 -0.00498 0.02029 0.01067 0.03149 0.95737 D54 -1.03667 0.01091 0.03996 0.01501 0.05586 -0.98081 D55 2.30528 0.02352 0.18759 0.10021 0.31914 2.62441 D56 -2.37406 -0.01046 -0.01784 -0.00330 -0.02888 -2.40293 D57 1.94659 0.00542 0.00183 0.00104 -0.00451 1.94208 D58 -0.99465 0.01804 0.14946 0.08623 0.25877 -0.73588 D59 -0.99289 0.00549 -0.02420 -0.00892 -0.03406 -1.02695 D60 0.97134 -0.01258 -0.05147 -0.02143 -0.07224 0.89910 D61 -2.23529 -0.02418 -0.17739 -0.10046 -0.31140 -2.54669 D62 2.31599 0.01046 0.01632 0.00443 0.02852 2.34451 D63 -2.00297 -0.00762 -0.01095 -0.00808 -0.00967 -2.01264 D64 1.07359 -0.01921 -0.13687 -0.08711 -0.24882 0.82477 D65 1.08869 0.00853 0.05474 0.00244 0.05833 1.14701 D66 -2.18094 -0.00640 -0.07129 -0.08584 -0.20032 -2.38126 D67 -0.52290 -0.00409 -0.01404 -0.03344 -0.04614 -0.56904 D68 -0.84955 0.00582 0.02624 0.00264 0.03689 -0.81266 D69 2.16402 -0.00911 -0.09978 -0.08564 -0.22176 1.94225 D70 -2.46113 -0.00680 -0.04253 -0.03324 -0.06759 -2.52872 D71 2.39864 0.02222 0.23233 0.12106 0.35120 2.74983 D72 -0.87098 0.00729 0.10630 0.03278 0.09255 -0.77844 D73 0.78705 0.00960 0.16356 0.08518 0.24672 1.03378 D74 -0.09252 -0.00218 -0.02069 -0.00533 -0.02286 -0.11539 D75 3.02927 -0.01910 -0.19810 -0.14374 -0.27706 2.75222 D76 -2.03616 0.00251 0.00032 0.00101 0.01075 -2.02541 D77 -2.97130 0.01631 0.18360 0.13246 0.24382 -2.72749 D78 0.15049 -0.00060 0.00619 -0.00595 -0.01037 0.14012 D79 1.36824 0.02101 0.20460 0.13880 0.27743 1.64568 D80 1.90764 -0.00497 -0.01759 -0.00636 -0.03012 1.87752 D81 -1.25375 -0.02188 -0.19500 -0.14477 -0.28431 -1.53806 D82 -0.03600 -0.00028 0.00342 -0.00002 0.00350 -0.03250 D83 1.97624 0.00902 0.04061 0.01422 0.04991 2.02614 D84 0.03461 -0.00060 -0.00694 -0.00172 -0.00770 0.02691 D85 -2.60376 0.02622 0.19438 0.10271 0.28391 -2.31985 D86 -0.92572 -0.00725 -0.04084 -0.00303 -0.04809 -0.97381 D87 1.00789 -0.00430 -0.00456 0.00222 -0.01330 0.99458 D88 -2.46185 -0.01818 -0.23021 -0.10371 -0.33292 -2.79477 D89 2.22324 -0.00053 0.01559 0.05001 0.10696 2.33019 D90 -2.12634 0.00242 0.05187 0.05526 0.14175 -1.98460 D91 0.68710 -0.01146 -0.17378 -0.05067 -0.17787 0.50924 D92 0.64290 0.00177 0.00087 0.01785 0.01802 0.66091 D93 2.57650 0.00472 0.03716 0.02310 0.05280 2.62931 D94 -0.89323 -0.00916 -0.18850 -0.08283 -0.26681 -1.16005 D95 0.03443 -0.00059 -0.00678 -0.00171 -0.00770 0.02673 D96 -1.86057 -0.00798 -0.04157 -0.01105 -0.05079 -1.91136 D97 2.81963 -0.02504 -0.16813 -0.09964 -0.27047 2.54917 D98 -0.04508 0.00057 0.00882 0.00239 0.01008 -0.03500 Item Value Threshold Converged? Maximum Force 0.048719 0.000450 NO RMS Force 0.012888 0.000300 NO Maximum Displacement 0.562991 0.001800 NO RMS Displacement 0.120650 0.001200 NO Predicted change in Energy=-1.658427D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411037 0.079417 1.069171 2 8 0 -3.240879 1.275953 0.930378 3 6 0 -2.426844 2.498060 1.039387 4 6 0 -0.988602 2.092266 1.039384 5 6 0 -0.985837 0.542777 1.124423 6 8 0 -2.934948 -1.017797 1.108580 7 8 0 -2.980562 3.582805 1.117048 8 6 0 1.265646 0.536553 1.976543 9 6 0 1.304093 1.853478 2.006034 10 6 0 0.000380 2.557892 2.242609 11 6 0 -0.633638 1.979013 3.444571 12 6 0 -0.623903 0.479579 3.454648 13 6 0 -0.109433 -0.064019 2.155646 14 1 0 -0.041328 3.502127 1.696601 15 1 0 -0.606674 2.763388 4.233915 16 1 0 -0.682328 -0.418685 4.102403 17 1 0 -0.173587 -1.058723 1.603064 18 1 0 2.232279 2.437162 2.091235 19 1 0 2.147198 -0.113396 2.044179 20 1 0 -1.775585 0.544760 3.414358 21 1 0 -1.773692 1.936021 3.368223 22 1 0 -0.524460 0.202338 0.152935 23 1 0 -0.566313 2.437286 0.087410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462737 0.000000 3 C 2.418879 1.472441 0.000000 4 C 2.464907 2.398125 1.494392 0.000000 5 C 1.499650 2.379163 2.430404 1.551823 0.000000 6 O 1.216518 2.320913 3.553057 3.669543 2.496934 7 O 3.549702 2.328987 1.220371 2.489105 3.636036 8 C 3.814485 4.685077 4.284887 2.894848 2.407348 9 C 4.222226 4.706096 3.907657 2.499576 2.781897 10 C 3.651675 3.724391 2.709749 1.625622 2.506722 11 C 3.522802 3.689603 3.044652 2.433875 2.751346 12 C 3.007404 3.722193 3.627444 2.926989 2.359013 13 C 2.549192 3.619774 3.630520 2.582352 1.483141 14 H 4.210004 3.972415 2.670349 1.821255 3.158677 15 H 4.524934 4.479382 3.686248 3.286533 3.839768 16 H 3.526618 4.413585 4.575238 3.972501 3.144025 17 H 2.566435 3.912992 4.248012 3.303138 1.858400 18 H 5.306973 5.714146 4.776769 3.405792 3.857420 19 H 4.665332 5.674700 5.362012 3.963306 3.330529 20 H 2.473913 2.975212 3.143247 2.941873 2.422294 21 H 3.023049 2.920859 2.483138 2.462574 2.756172 22 H 2.100898 3.022582 3.110499 2.138468 1.128076 23 H 3.150621 3.035226 2.090820 1.097098 2.200128 6 7 8 9 10 6 O 0.000000 7 O 4.600836 0.000000 8 C 4.562276 5.296100 0.000000 9 C 5.197991 4.705224 1.317816 0.000000 10 C 4.763164 3.347141 2.399479 1.500611 0.000000 11 C 4.442269 3.673903 2.800549 2.416598 1.477089 12 C 3.617610 4.544032 2.399675 2.775473 2.485589 13 C 3.160629 4.756195 1.511161 2.386888 2.625650 14 H 5.398937 2.996913 3.252873 2.150337 1.091533 15 H 5.430096 4.002705 3.682405 3.072852 2.091899 16 H 3.794234 5.496012 3.037493 3.674691 3.575603 17 H 2.805585 5.446018 2.180776 3.290416 3.676845 18 H 6.293059 5.425427 2.135380 1.099762 2.240282 19 H 5.246093 6.388693 1.097334 2.140298 3.432780 20 H 3.017005 3.994911 3.363996 3.630500 2.929121 21 H 3.896093 3.039116 3.623929 3.366769 2.191133 22 H 2.865736 4.288299 2.577155 3.082831 3.192308 23 H 4.311708 2.863733 3.246181 2.742329 2.231720 11 12 13 14 15 11 C 0.000000 12 C 1.499499 0.000000 13 C 2.471861 1.499195 0.000000 14 H 2.392928 3.544845 3.596214 0.000000 15 H 1.113120 2.413159 3.544105 2.702465 0.000000 16 H 2.486779 1.108999 2.060063 4.644517 3.185689 17 H 3.581988 2.448984 1.139693 4.563727 4.660201 18 H 3.202327 3.721398 3.426904 2.541491 3.571716 19 H 3.751309 3.165445 2.259922 4.240574 4.544738 20 H 1.833586 1.154228 2.175093 3.834626 2.638245 21 H 1.143417 1.857607 2.870585 2.871950 1.672092 22 H 3.742107 3.314825 2.062534 3.674905 4.818728 23 H 3.388964 3.895411 3.277632 1.999748 4.159505 16 17 18 19 20 16 H 0.000000 17 H 2.629669 0.000000 18 H 4.549241 4.271735 0.000000 19 H 3.512222 2.544458 2.552411 0.000000 20 H 1.611473 2.901438 4.625453 4.206993 0.000000 21 H 2.697172 3.826828 4.234342 4.618071 1.392026 22 H 4.001112 1.953526 4.043644 3.288502 3.509907 23 H 4.928509 3.830604 3.442010 4.206907 4.014048 21 22 23 21 H 0.000000 22 H 3.860611 0.000000 23 H 3.531681 2.236300 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 1.360300 1.247769 -0.183393 2 8 0 2.241559 0.094616 -0.001130 3 6 0 1.506853 -1.166639 -0.194851 4 6 0 0.151552 -0.830456 -0.727158 5 6 0 0.040183 0.715720 -0.655796 6 8 0 1.777235 2.368203 0.041789 7 8 0 2.046425 -2.224536 0.086256 8 6 0 -2.364142 0.601449 -0.694369 9 6 0 -2.344871 -0.716091 -0.675483 10 6 0 -1.186727 -1.360400 0.028364 11 6 0 -1.070236 -0.769158 1.376939 12 6 0 -1.157940 0.727774 1.376272 13 6 0 -1.183799 1.264742 -0.023222 14 1 0 -0.899533 -2.293551 -0.459686 15 1 0 -1.347037 -1.565248 2.104028 16 1 0 -1.387396 1.618353 1.996027 17 1 0 -0.970270 2.269262 -0.517434 18 1 0 -3.208672 -1.344866 -0.936187 19 1 0 -3.239846 1.207247 -0.959497 20 1 0 -0.070804 0.718590 1.763952 21 1 0 0.013991 -0.670342 1.726352 22 1 0 -0.046972 1.047602 -1.730419 23 1 0 0.127751 -1.181573 -1.766279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682006 0.8986117 0.6510609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8207805362 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=895364. SCF Done: E(RAM1) = 0.327528645537E-01 A.U. after 14 cycles Convg = 0.3973D-08 -V/T = 1.0007 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 -0.016431474 0.062279391 0.003270024 2 8 0.032465067 0.003692597 0.009237936 3 6 -0.016279035 -0.047384932 0.009881999 4 6 0.009321862 -0.038293395 0.021181748 5 6 -0.019344429 0.027427706 -0.073966001 6 8 -0.006218061 0.011651605 -0.002680544 7 8 -0.003508456 -0.019804587 -0.004363898 8 6 0.005790021 -0.039063280 0.013899220 9 6 0.010061882 0.039812093 0.015878408 10 6 -0.018368039 -0.033484543 -0.086290437 11 6 -0.023575766 0.040441420 0.034179206 12 6 -0.043798111 -0.048188174 0.007914603 13 6 0.027293056 0.009536823 -0.032046971 14 1 0.013800156 0.046278878 0.039492026 15 1 0.022856735 -0.016572643 0.021258172 16 1 0.032325631 0.015443184 0.034442243 17 1 0.009692665 -0.019683682 0.047184958 18 1 -0.002055634 0.001997680 -0.007512319 19 1 -0.002002812 -0.001858475 -0.007891853 20 1 -0.009950361 -0.043023688 -0.006120353 21 1 -0.007965669 0.046000907 -0.009564675 22 1 -0.002263169 -0.000565410 -0.012534204 23 1 0.008153943 0.003360528 -0.014849290 ------------------------------------------------------------------- Cartesian Forces: Max 0.086290437 RMS 0.028083235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053507876 RMS 0.010955827 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= -1.59D-01 DEPred=-1.66D-01 R= 9.57D-01 SS= 1.41D+00 RLast= 1.65D+00 DXNew= 2.4000D+00 4.9372D+00 Trust test= 9.57D-01 RLast= 1.65D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00876 0.01040 0.01521 0.01574 Eigenvalues --- 0.01834 0.01991 0.02113 0.02192 0.02372 Eigenvalues --- 0.02622 0.02912 0.03087 0.03828 0.04686 Eigenvalues --- 0.04986 0.05510 0.05788 0.06293 0.06901 Eigenvalues --- 0.07178 0.08099 0.08304 0.08948 0.09249 Eigenvalues --- 0.09946 0.10217 0.10905 0.12023 0.12392 Eigenvalues --- 0.14104 0.15142 0.15362 0.16356 0.18142 Eigenvalues --- 0.21280 0.21898 0.22847 0.23822 0.25003 Eigenvalues --- 0.25336 0.26122 0.26698 0.27679 0.29494 Eigenvalues --- 0.30045 0.30265 0.30698 0.30874 0.31264 Eigenvalues --- 0.33026 0.33692 0.33694 0.36275 0.36971 Eigenvalues --- 0.37224 0.37384 0.39231 0.45703 0.52442 Eigenvalues --- 0.77633 1.02761 1.17958 RFO step: Lambda=-7.87086973D-02 EMin= 6.68981944D-03 Quartic linear search produced a step of 0.21674. Iteration 1 RMS(Cart)= 0.05071925 RMS(Int)= 0.00869491 Iteration 2 RMS(Cart)= 0.00391471 RMS(Int)= 0.00648500 Iteration 3 RMS(Cart)= 0.00006698 RMS(Int)= 0.00648477 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00648477 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00648477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76417 -0.05107 0.02849 -0.03909 -0.00977 2.75440 R2 2.83393 -0.00175 -0.00498 0.00422 -0.00077 2.83316 R3 2.29888 -0.00792 -0.00634 0.01400 0.00766 2.30654 R4 2.78251 -0.05351 0.03021 -0.04024 -0.00913 2.77338 R5 2.82399 -0.00013 -0.02489 0.03313 0.00755 2.83155 R6 2.30617 -0.01629 -0.00226 0.00400 0.00174 2.30791 R7 2.93252 -0.01938 0.01848 -0.01050 0.00965 2.94217 R8 3.07198 -0.00568 -0.05716 0.03187 -0.02889 3.04309 R9 3.44167 0.02262 0.04730 0.15780 0.20763 3.64931 R10 2.07321 0.01708 -0.04035 0.05919 0.01884 2.09205 R11 2.80273 0.02544 -0.05648 0.10949 0.05321 2.85594 R12 3.51187 0.02995 0.04239 0.14450 0.18882 3.70069 R13 2.13176 0.01004 -0.03246 0.04774 0.01529 2.14704 R14 2.49031 0.03293 -0.01315 0.04763 0.03047 2.52078 R15 2.85568 -0.00010 0.01204 -0.00255 0.00777 2.86345 R16 2.07366 -0.00099 0.00090 -0.00331 -0.00241 2.07125 R17 2.83574 0.00107 0.00658 0.00064 0.00554 2.84128 R18 2.07825 -0.00126 0.00104 -0.00352 -0.00249 2.07576 R19 2.79129 0.02153 -0.02343 0.04731 0.03146 2.82275 R20 2.06270 0.00970 -0.03813 0.02815 -0.00857 2.05413 R21 3.95312 0.01926 0.04616 0.09669 0.13307 4.08618 R22 2.83364 0.02198 -0.04209 0.05229 0.00959 2.84323 R23 2.10349 -0.01025 0.00549 -0.01899 -0.00601 2.09748 R24 2.16074 0.00783 -0.03288 0.03739 0.00535 2.16609 R25 2.83307 0.01431 -0.03340 0.04695 0.02346 2.85652 R26 2.09570 -0.00968 0.00355 -0.02061 -0.01038 2.08533 R27 2.18118 0.01039 -0.03105 0.04250 0.01059 2.19176 R28 3.89295 0.02207 0.04357 0.11941 0.15399 4.04695 R29 2.15371 -0.00634 -0.04221 0.00716 -0.03701 2.11670 R30 2.63055 0.03918 0.04615 0.19110 0.23938 2.86992 A1 1.86492 0.01575 -0.02000 0.03540 0.01525 1.88017 A2 2.09040 -0.02027 0.01256 -0.02807 -0.01544 2.07497 A3 2.32783 0.00453 0.00743 -0.00728 0.00022 2.32805 A4 1.93721 -0.00543 0.00937 -0.02590 -0.01660 1.92061 A5 1.88252 0.01734 -0.00940 0.02859 0.01795 1.90047 A6 2.08474 -0.02283 0.01084 -0.02946 -0.01802 2.06672 A7 2.31590 0.00552 -0.00144 0.00091 0.00008 2.31598 A8 1.84715 -0.01480 0.00777 -0.02285 -0.01413 1.83302 A9 2.10335 0.00299 -0.01003 -0.00912 -0.02078 2.08257 A10 1.86541 -0.00071 -0.01707 -0.01821 -0.02802 1.83739 A11 1.85986 0.00630 0.00196 0.01933 0.01946 1.87932 A12 1.81765 0.01061 -0.00092 0.02156 0.02177 1.83942 A13 2.42227 0.01368 -0.00528 0.01788 0.00014 2.42241 A14 1.94000 0.00039 0.01337 0.00218 0.01499 1.95500 A15 1.89442 -0.00584 -0.00849 -0.01119 -0.01885 1.87557 A16 1.43990 -0.00039 0.00799 0.02087 0.03040 1.47030 A17 1.88053 -0.01274 0.01134 -0.01587 -0.00489 1.87563 A18 2.04967 0.00964 -0.00754 0.01932 0.00856 2.05823 A19 1.73006 0.01631 -0.00204 0.03665 0.03516 1.76522 A20 1.83767 0.00397 0.00273 0.00719 0.00875 1.84641 A21 2.03495 -0.00083 -0.00691 -0.03070 -0.03885 1.99610 A22 2.63697 -0.00682 -0.01603 -0.04228 -0.07001 2.56696 A23 1.82851 0.00255 0.01379 0.01714 0.03329 1.86180 A24 1.80661 -0.00163 -0.01020 0.00955 0.00234 1.80895 A25 1.35203 0.00534 0.00648 0.03539 0.04742 1.39945 A26 2.00540 -0.00355 -0.00576 -0.00540 -0.00963 1.99577 A27 2.17375 0.00424 -0.00406 0.02140 0.01559 2.18934 A28 2.08096 -0.00029 0.00748 -0.01203 -0.00532 2.07563 A29 2.03452 -0.00295 -0.00959 -0.00416 -0.01239 2.02214 A30 2.16125 0.00255 -0.00152 0.01670 0.01357 2.17481 A31 2.06224 0.00082 0.00854 -0.00921 -0.00148 2.06076 A32 1.85189 -0.00386 0.00315 -0.01147 -0.01077 1.84112 A33 1.80175 0.00470 -0.01543 0.04377 0.03045 1.83221 A34 1.89361 0.00191 0.01856 -0.00494 0.01253 1.90613 A35 1.93950 0.00617 0.00051 0.01840 0.00519 1.94469 A36 2.38863 -0.01447 -0.03166 -0.05690 -0.10024 2.28839 A37 1.97640 -0.00299 0.00338 -0.01543 -0.01197 1.96442 A38 1.86553 0.00583 0.04112 0.04923 0.07957 1.94510 A39 1.96966 -0.00408 -0.01017 -0.00630 -0.02221 1.94746 A40 2.34579 -0.00736 -0.06180 -0.07300 -0.13753 2.20826 A41 1.54011 0.00575 0.02159 0.03845 0.06054 1.60065 A42 1.66895 0.00497 0.01412 0.03060 0.05981 1.72876 A43 1.93797 -0.00417 0.00372 -0.00928 -0.00702 1.93095 A44 2.52099 -0.00949 -0.05194 -0.07510 -0.13097 2.39001 A45 1.50757 0.00259 0.01541 0.02744 0.04552 1.55309 A46 1.80337 0.01127 0.04371 0.06332 0.09822 1.90159 A47 1.90990 -0.00057 -0.01217 0.00618 -0.01105 1.89885 A48 1.58436 0.00468 0.00361 0.03181 0.05400 1.63836 A49 1.86784 -0.00602 0.00478 -0.00640 -0.00492 1.86292 A50 1.82485 0.00289 -0.01275 0.03653 0.02606 1.85091 A51 1.84507 0.00566 0.01711 -0.00305 0.01356 1.85864 A52 1.91837 -0.00186 -0.00751 0.00635 -0.00810 1.91027 A53 2.37065 -0.00833 -0.03486 -0.04422 -0.09364 2.27701 A54 1.62707 -0.00346 -0.01581 -0.02925 -0.04806 1.57901 A55 1.60753 -0.00489 -0.02108 -0.03644 -0.05774 1.54978 D1 -0.10670 -0.00051 -0.01149 -0.01218 -0.02543 -0.13213 D2 3.04213 -0.00194 -0.00942 -0.01868 -0.03145 3.01068 D3 0.01873 0.00090 0.00966 0.01339 0.02469 0.04342 D4 2.35900 -0.00434 0.00421 -0.02989 -0.02883 2.33017 D5 2.97179 -0.00850 -0.01761 -0.04939 -0.07477 2.89702 D6 -1.92561 0.00157 -0.01103 -0.00259 -0.01499 -1.94061 D7 -3.13151 0.00247 0.00718 0.02107 0.03186 -3.09965 D8 -0.79123 -0.00276 0.00173 -0.02221 -0.02165 -0.81289 D9 -0.17845 -0.00693 -0.02008 -0.04171 -0.06759 -0.24604 D10 1.20734 0.00314 -0.01351 0.00509 -0.00782 1.19951 D11 0.15470 0.00009 0.00951 0.00620 0.01713 0.17182 D12 -2.97945 -0.00227 0.01253 0.00238 0.01599 -2.96346 D13 -0.13485 0.00059 -0.00246 0.00083 -0.00192 -0.13677 D14 -2.18586 -0.00326 -0.00151 -0.00333 -0.00641 -2.19227 D15 -2.83278 -0.00199 0.02177 0.02448 0.04767 -2.78512 D16 1.93169 -0.00319 0.01702 0.00145 0.01770 1.94940 D17 2.99792 0.00322 -0.00609 0.00520 -0.00065 2.99727 D18 0.94691 -0.00063 -0.00514 0.00104 -0.00514 0.94177 D19 0.29999 0.00064 0.01814 0.02885 0.04894 0.34892 D20 -1.21872 -0.00056 0.01339 0.00582 0.01897 -1.19975 D21 0.07190 -0.00251 -0.00280 -0.01118 -0.01496 0.05694 D22 -2.27606 -0.00287 0.00303 0.00562 0.01235 -2.26371 D23 -2.67692 0.01169 0.05011 0.09097 0.13062 -2.54631 D24 2.02246 -0.00213 0.00963 -0.00189 0.00814 2.03060 D25 2.30601 -0.00111 -0.01080 -0.02224 -0.03501 2.27099 D26 -0.04196 -0.00147 -0.00496 -0.00544 -0.00770 -0.04965 D27 -0.44282 0.01310 0.04211 0.07991 0.11057 -0.33225 D28 -2.02662 -0.00073 0.00163 -0.01295 -0.01191 -2.03853 D29 2.54039 -0.01080 -0.04173 -0.07154 -0.10800 2.43240 D30 0.19243 -0.01116 -0.03589 -0.05474 -0.08068 0.11175 D31 -0.20844 0.00340 0.01119 0.03061 0.03758 -0.17085 D32 -1.79224 -0.01042 -0.02930 -0.06224 -0.08489 -1.87713 D33 -1.94057 -0.00183 -0.01488 -0.02226 -0.03741 -1.97798 D34 1.99466 -0.00219 -0.00904 -0.00546 -0.01010 1.98456 D35 1.59379 0.01237 0.03804 0.07989 0.10817 1.70196 D36 0.00999 -0.00145 -0.00245 -0.01297 -0.01431 -0.00432 D37 3.03231 -0.00379 0.01744 0.00015 0.01658 3.04889 D38 1.04224 -0.00641 0.00181 -0.00836 -0.00602 1.03622 D39 0.96641 0.00522 0.01406 0.01820 0.03030 0.99671 D40 -1.02366 0.00261 -0.00156 0.00969 0.00770 -1.01596 D41 -1.10169 0.00200 0.00300 0.00974 0.01076 -1.09093 D42 -3.09176 -0.00061 -0.01263 0.00123 -0.01184 -3.10360 D43 3.11453 0.00693 -0.00595 0.02540 0.02135 3.13588 D44 -1.21656 0.01211 0.00993 0.03525 0.04609 -1.17047 D45 -0.89816 -0.00344 -0.00417 -0.01218 -0.01846 -0.91663 D46 1.05394 0.00174 0.01171 -0.00232 0.00628 1.06021 D47 1.09885 -0.00181 0.00239 -0.00003 0.00434 1.10319 D48 3.05095 0.00337 0.01827 0.00983 0.02908 3.08003 D49 0.02431 -0.00214 -0.00051 -0.00094 -0.00127 0.02304 D50 2.92167 -0.00008 -0.01396 0.01345 -0.00317 2.91850 D51 -2.88533 -0.00396 0.01220 -0.01860 -0.00339 -2.88872 D52 0.01202 -0.00190 -0.00125 -0.00421 -0.00528 0.00674 D53 0.95737 -0.00065 0.00683 0.01691 0.02495 0.98231 D54 -0.98081 -0.00386 0.01211 -0.02023 -0.00843 -0.98924 D55 2.62441 0.00523 0.06917 0.05148 0.13326 2.75767 D56 -2.40293 0.00174 -0.00626 0.03830 0.02997 -2.37296 D57 1.94208 -0.00146 -0.00098 0.00115 -0.00341 1.93867 D58 -0.73588 0.00762 0.05609 0.07287 0.13828 -0.59760 D59 -1.02695 0.00012 -0.00738 -0.01484 -0.02253 -1.04948 D60 0.89910 0.00451 -0.01566 0.02758 0.01263 0.91173 D61 -2.54669 -0.01385 -0.06749 -0.08769 -0.16797 -2.71465 D62 2.34451 -0.00211 0.00618 -0.03212 -0.02310 2.32140 D63 -2.01264 0.00228 -0.00210 0.01030 0.01206 -2.00057 D64 0.82477 -0.01608 -0.05393 -0.10498 -0.16854 0.65623 D65 1.14701 -0.00622 0.01264 -0.02046 -0.00940 1.13762 D66 -2.38126 -0.01664 -0.04342 -0.11366 -0.16695 -2.54821 D67 -0.56904 -0.00960 -0.01000 -0.05567 -0.06451 -0.63355 D68 -0.81266 -0.00478 0.00799 -0.02566 -0.01678 -0.82944 D69 1.94225 -0.01520 -0.04806 -0.11886 -0.17433 1.76792 D70 -2.52872 -0.00816 -0.01465 -0.06088 -0.07189 -2.60060 D71 2.74983 0.01342 0.07612 0.10836 0.17594 2.92577 D72 -0.77844 0.00299 0.02006 0.01515 0.01839 -0.76005 D73 1.03378 0.01004 0.05347 0.07314 0.12083 1.15461 D74 -0.11539 0.00216 -0.00496 0.01063 0.00708 -0.10830 D75 2.75222 -0.01115 -0.06005 -0.11107 -0.14341 2.60881 D76 -2.02541 0.00206 0.00233 -0.00594 0.00186 -2.02355 D77 -2.72749 0.01189 0.05284 0.09400 0.12070 -2.60679 D78 0.14012 -0.00142 -0.00225 -0.02770 -0.02979 0.11033 D79 1.64568 0.01178 0.06013 0.07743 0.11548 1.76115 D80 1.87752 -0.00017 -0.00653 0.01882 0.00837 1.88589 D81 -1.53806 -0.01349 -0.06162 -0.10289 -0.14212 -1.68018 D82 -0.03250 -0.00028 0.00076 0.00224 0.00315 -0.02936 D83 2.02614 -0.00139 0.01082 -0.00392 0.00543 2.03157 D84 0.02691 -0.00004 -0.00167 -0.00328 -0.00449 0.02242 D85 -2.31985 0.00647 0.06153 0.06439 0.11832 -2.20152 D86 -0.97381 0.00643 -0.01042 0.00509 -0.00493 -0.97874 D87 0.99458 0.00318 -0.00288 0.01188 0.00647 1.00106 D88 -2.79477 -0.00459 -0.07216 -0.06047 -0.12851 -2.92328 D89 2.33019 0.01680 0.02318 0.09572 0.13454 2.46474 D90 -1.98460 0.01356 0.03072 0.10251 0.14595 -1.83865 D91 0.50924 0.00579 -0.03855 0.03015 0.01097 0.52021 D92 0.66091 0.00757 0.00390 0.03527 0.03954 0.70045 D93 2.62931 0.00433 0.01144 0.04207 0.05095 2.68025 D94 -1.16005 -0.00345 -0.05783 -0.03029 -0.08403 -1.24408 D95 0.02673 -0.00007 -0.00167 -0.00333 -0.00458 0.02215 D96 -1.91136 0.00348 -0.01101 -0.00359 -0.01232 -1.92369 D97 2.54917 -0.01019 -0.05862 -0.08341 -0.13614 2.41302 D98 -0.03500 -0.00005 0.00218 0.00431 0.00593 -0.02907 Item Value Threshold Converged? Maximum Force 0.053508 0.000450 NO RMS Force 0.010956 0.000300 NO Maximum Displacement 0.232955 0.001800 NO RMS Displacement 0.051314 0.001200 NO Predicted change in Energy=-6.606343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433762 0.094018 1.024719 2 8 0 -3.254447 1.289431 0.876522 3 6 0 -2.421389 2.490711 1.006195 4 6 0 -0.979431 2.083366 1.006219 5 6 0 -0.999435 0.527924 1.071250 6 8 0 -2.982742 -0.994552 1.083282 7 8 0 -2.975590 3.575245 1.096749 8 6 0 1.262893 0.536485 1.954923 9 6 0 1.291160 1.869913 1.978732 10 6 0 -0.028247 2.549646 2.219072 11 6 0 -0.659355 1.978017 3.446344 12 6 0 -0.638857 0.473633 3.458544 13 6 0 -0.115760 -0.062678 2.145647 14 1 0 -0.033824 3.559343 1.816518 15 1 0 -0.524928 2.647618 4.321288 16 1 0 -0.589325 -0.325874 4.217534 17 1 0 -0.132370 -1.101210 1.726339 18 1 0 2.205609 2.473204 2.058780 19 1 0 2.139103 -0.119005 2.017641 20 1 0 -1.798197 0.478099 3.425064 21 1 0 -1.803509 1.996105 3.379552 22 1 0 -0.532149 0.155220 0.105015 23 1 0 -0.525505 2.453598 0.066817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457566 0.000000 3 C 2.396796 1.467608 0.000000 4 C 2.464332 2.413059 1.498390 0.000000 5 C 1.499245 2.388073 2.424606 1.556929 0.000000 6 O 1.220570 2.309361 3.531022 3.673251 2.500317 7 O 3.523877 2.313268 1.221292 2.493702 3.632080 8 C 3.837488 4.704916 4.277033 2.884596 2.428801 9 C 4.235445 4.713212 3.887703 2.479300 2.805581 10 C 3.639106 3.714694 2.683593 1.610335 2.519536 11 C 3.544326 3.716536 3.053186 2.463281 2.803479 12 C 3.047835 3.764794 3.641433 2.953156 2.414982 13 C 2.579567 3.645577 3.624095 2.578706 1.511298 14 H 4.288954 4.050741 2.738441 1.931130 3.267618 15 H 4.586054 4.600148 3.822437 3.393322 3.909093 16 H 3.711109 4.568856 4.647828 4.033505 3.285767 17 H 2.686494 4.023023 4.319735 3.373072 1.958321 18 H 5.315409 5.710627 4.745244 3.377030 3.877065 19 H 4.684268 5.690011 5.350862 3.949515 3.341346 20 H 2.512593 3.045323 3.207788 3.016301 2.486151 21 H 3.091989 2.978216 2.501845 2.513847 2.851377 22 H 2.113229 3.048371 3.136219 2.174851 1.136167 23 H 3.182238 3.075391 2.116172 1.107066 2.222996 6 7 8 9 10 6 O 0.000000 7 O 4.569823 0.000000 8 C 4.596656 5.285382 0.000000 9 C 5.222378 4.678804 1.333940 0.000000 10 C 4.751884 3.316368 2.406165 1.503541 0.000000 11 C 4.451781 3.665607 2.827965 2.443375 1.493737 12 C 3.645715 4.545150 2.425176 2.804355 2.493785 13 C 3.196341 4.744818 1.515274 2.396287 2.614820 14 H 5.474643 3.028581 3.292158 2.153154 1.087001 15 H 5.458107 4.154983 3.640449 3.064404 2.162314 16 H 3.999889 5.536451 3.048571 3.656493 3.546445 17 H 2.923956 5.509040 2.163575 3.304196 3.685428 18 H 6.316321 5.383755 2.156474 1.098446 2.240903 19 H 5.279479 6.376175 1.096059 2.162479 3.443788 20 H 3.009285 4.049645 3.396321 3.684176 2.979672 21 H 3.950630 3.013079 3.682782 3.399294 2.191958 22 H 2.878261 4.318624 2.605705 3.126570 3.233640 23 H 4.354417 2.884747 3.230887 2.701181 2.211039 11 12 13 14 15 11 C 0.000000 12 C 1.504573 0.000000 13 C 2.480270 1.511608 0.000000 14 H 2.355465 3.547382 3.637867 0.000000 15 H 1.109939 2.341691 3.499505 2.710406 0.000000 16 H 2.430546 1.103508 2.141553 4.600910 2.975998 17 H 3.566198 2.395244 1.120110 4.662467 4.576196 18 H 3.221577 3.748147 3.439040 2.500690 3.550379 19 H 3.777573 3.185040 2.259196 4.276951 4.478621 20 H 1.883393 1.159832 2.181729 3.898012 2.670438 21 H 1.146245 1.918483 2.934213 2.831709 1.716423 22 H 3.808313 3.370302 2.094049 3.842606 4.897863 23 H 3.415449 3.928984 3.289539 2.127410 4.258893 16 17 18 19 20 16 H 0.000000 17 H 2.648774 0.000000 18 H 4.506297 4.284052 0.000000 19 H 3.510931 2.491821 2.593389 0.000000 20 H 1.654011 2.855672 4.677353 4.223707 0.000000 21 H 2.751008 3.888339 4.247951 4.676824 1.518698 22 H 4.140958 2.089769 4.084797 3.296806 3.567893 23 H 4.995797 3.942744 3.380426 4.186184 4.098800 21 22 23 21 H 0.000000 22 H 3.965830 0.000000 23 H 3.580056 2.298704 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 1.393474 1.223718 -0.190890 2 8 0 2.258481 0.064885 -0.008221 3 6 0 1.489308 -1.171160 -0.193801 4 6 0 0.138782 -0.824334 -0.742400 5 6 0 0.067609 0.729977 -0.686913 6 8 0 1.833459 2.333701 0.062374 7 8 0 2.012940 -2.232366 0.108204 8 6 0 -2.358388 0.619522 -0.724556 9 6 0 -2.337747 -0.714079 -0.702684 10 6 0 -1.180067 -1.340208 0.024210 11 6 0 -1.084541 -0.753235 1.394462 12 6 0 -1.171051 0.748825 1.386129 13 6 0 -1.180659 1.274023 -0.031275 14 1 0 -0.980409 -2.345325 -0.338345 15 1 0 -1.511768 -1.435295 2.158815 16 1 0 -1.537376 1.539071 2.063660 17 1 0 -1.050155 2.315882 -0.421332 18 1 0 -3.188435 -1.355650 -0.969705 19 1 0 -3.219824 1.237334 -1.003091 20 1 0 -0.086082 0.793009 1.793682 21 1 0 -0.000445 -0.723011 1.765543 22 1 0 -0.014659 1.091089 -1.761020 23 1 0 0.089803 -1.205156 -1.780750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641511 0.8875075 0.6502211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 473.3164593060 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=895364. SCF Done: E(RAM1) = -0.413791294035E-01 A.U. after 13 cycles Convg = 0.4167D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017718339 0.049461678 0.004362704 2 8 0.037615591 0.003211095 0.011118592 3 6 -0.017599630 -0.040632169 0.006438944 4 6 0.009175985 -0.031659123 0.020743874 5 6 -0.000456870 0.016623390 -0.050412046 6 8 -0.001381968 0.017083388 -0.003354945 7 8 -0.001661661 -0.019065943 -0.004335840 8 6 -0.001359811 -0.013832802 0.015199630 9 6 0.005099799 0.015092135 0.017962237 10 6 -0.019102682 -0.030310901 -0.067902718 11 6 -0.018423479 0.027491104 0.023595496 12 6 -0.044494302 -0.035914236 -0.005090243 13 6 0.015654526 0.015285012 -0.025463691 14 1 0.008455402 0.036096860 0.031653069 15 1 0.018604113 -0.011231105 0.009948870 16 1 0.028918840 0.014390786 0.021693006 17 1 0.003456500 -0.015797011 0.034235130 18 1 -0.001610032 0.000517539 -0.007745038 19 1 -0.001418178 -0.000339056 -0.007835904 20 1 -0.000943219 -0.036997966 -0.005488783 21 1 -0.000393310 0.038164255 -0.006584185 22 1 -0.004278509 0.001801809 -0.004216198 23 1 0.003861235 0.000561261 -0.008521963 ------------------------------------------------------------------- Cartesian Forces: Max 0.067902718 RMS 0.021992575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051295806 RMS 0.008765085 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.41D-02 DEPred=-6.61D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 8.79D-01 DXNew= 4.0363D+00 2.6379D+00 Trust test= 1.12D+00 RLast= 8.79D-01 DXMaxT set to 2.64D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00913 0.01045 0.01489 0.01546 Eigenvalues --- 0.01853 0.02002 0.02118 0.02266 0.02836 Eigenvalues --- 0.02998 0.03142 0.03424 0.03913 0.04897 Eigenvalues --- 0.05045 0.05534 0.05840 0.06299 0.07066 Eigenvalues --- 0.07259 0.07901 0.08283 0.08863 0.09305 Eigenvalues --- 0.09470 0.09503 0.10537 0.11235 0.11989 Eigenvalues --- 0.13985 0.15150 0.15327 0.16186 0.17964 Eigenvalues --- 0.20954 0.21239 0.22866 0.23553 0.24440 Eigenvalues --- 0.25004 0.25431 0.26625 0.27404 0.28727 Eigenvalues --- 0.29934 0.30508 0.30771 0.31196 0.31862 Eigenvalues --- 0.32493 0.33691 0.33693 0.35535 0.36362 Eigenvalues --- 0.37189 0.37256 0.38641 0.44899 0.51671 Eigenvalues --- 0.67759 1.02845 1.11388 RFO step: Lambda=-3.21451794D-02 EMin= 6.67199877D-03 Quartic linear search produced a step of 1.96940. Iteration 1 RMS(Cart)= 0.07673213 RMS(Int)= 0.05753522 Iteration 2 RMS(Cart)= 0.03747132 RMS(Int)= 0.02489044 Iteration 3 RMS(Cart)= 0.00505322 RMS(Int)= 0.02440660 Iteration 4 RMS(Cart)= 0.00012216 RMS(Int)= 0.02440637 Iteration 5 RMS(Cart)= 0.00000648 RMS(Int)= 0.02440637 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.02440637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75440 -0.04824 -0.01925 -0.05396 -0.07060 2.68380 R2 2.83316 -0.00515 -0.00151 -0.00807 -0.00821 2.82495 R3 2.30654 -0.01478 0.01508 -0.01676 -0.00167 2.30487 R4 2.77338 -0.05130 -0.01799 -0.06251 -0.07834 2.69503 R5 2.83155 -0.00353 0.01488 -0.01150 0.00051 2.83206 R6 2.30791 -0.01650 0.00343 -0.00467 -0.00124 2.30666 R7 2.94217 -0.02174 0.01900 -0.02517 -0.00149 2.94068 R8 3.04309 -0.01450 -0.05689 -0.10109 -0.16837 2.87473 R9 3.64931 0.01686 0.40891 0.01590 0.43231 4.08162 R10 2.09205 0.00900 0.03710 -0.01153 0.02557 2.11762 R11 2.85594 0.00695 0.10479 -0.06241 0.03433 2.89027 R12 3.70069 0.01996 0.37187 0.00889 0.38826 4.08895 R13 2.14704 0.00123 0.03011 -0.03843 -0.00832 2.13873 R14 2.52078 0.00968 0.06001 -0.05004 0.00687 2.52765 R15 2.86345 -0.00451 0.01531 -0.02758 -0.01358 2.84988 R16 2.07125 -0.00138 -0.00474 -0.00537 -0.01012 2.06113 R17 2.84128 -0.00200 0.01090 -0.01930 -0.00963 2.83165 R18 2.07576 -0.00162 -0.00490 -0.00618 -0.01108 2.06468 R19 2.82275 0.00891 0.06196 -0.01568 0.06297 2.88572 R20 2.05413 0.01155 -0.01687 0.04268 0.03120 2.08534 R21 4.08618 0.00928 0.26206 -0.05539 0.18391 4.27009 R22 2.84323 0.01325 0.01888 0.00406 0.02367 2.86690 R23 2.09748 -0.00379 -0.01184 0.01365 0.01992 2.11740 R24 2.16609 0.00054 0.01053 -0.03642 -0.02344 2.14265 R25 2.85652 0.00261 0.04620 -0.03893 0.04791 2.90444 R26 2.08533 -0.00280 -0.02043 0.01531 0.03039 2.11572 R27 2.19176 0.00145 0.02085 -0.04730 -0.02805 2.16371 R28 4.04695 0.01154 0.30328 -0.03313 0.22523 4.27218 R29 2.11670 -0.00211 -0.07288 0.01042 -0.06517 2.05153 R30 2.86992 0.03178 0.47142 0.03703 0.50384 3.37377 A1 1.88017 0.01195 0.03003 0.01365 0.04559 1.92576 A2 2.07497 -0.01649 -0.03040 -0.02455 -0.05594 2.01902 A3 2.32805 0.00455 0.00043 0.01088 0.01035 2.33840 A4 1.92061 -0.00169 -0.03270 0.00776 -0.02489 1.89572 A5 1.90047 0.01199 0.03536 0.00081 0.03127 1.93174 A6 2.06672 -0.01791 -0.03549 -0.01923 -0.05227 2.01445 A7 2.31598 0.00594 0.00015 0.01840 0.02101 2.33698 A8 1.83302 -0.01073 -0.02783 0.00493 -0.01618 1.81684 A9 2.08257 0.00199 -0.04092 -0.00806 -0.06499 2.01758 A10 1.83739 -0.00080 -0.05518 -0.03771 -0.06257 1.77482 A11 1.87932 0.00504 0.03832 0.00325 0.03835 1.91767 A12 1.83942 0.00832 0.04288 0.01886 0.07075 1.91017 A13 2.42241 0.01059 0.00028 0.03526 -0.01154 2.41087 A14 1.95500 -0.00116 0.02953 -0.02389 0.00164 1.95664 A15 1.87557 -0.00370 -0.03713 0.00238 -0.02771 1.84786 A16 1.47030 -0.00007 0.05987 0.01573 0.08065 1.55095 A17 1.87563 -0.01129 -0.00964 -0.02347 -0.04053 1.83510 A18 2.05823 0.00628 0.01685 -0.01229 -0.02016 2.03806 A19 1.76522 0.01057 0.06924 -0.00731 0.04544 1.81066 A20 1.84641 0.00444 0.01722 0.02358 0.04139 1.88781 A21 1.99610 0.00038 -0.07651 0.00137 -0.07411 1.92200 A22 2.56696 -0.00283 -0.13789 0.01119 -0.16120 2.40576 A23 1.86180 0.00169 0.06557 0.00602 0.07947 1.94128 A24 1.80895 -0.00057 0.00460 0.01130 0.03193 1.84088 A25 1.39945 0.00422 0.09338 0.02086 0.13154 1.53099 A26 1.99577 -0.00061 -0.01896 0.01893 0.00413 1.99990 A27 2.18934 0.00092 0.03070 -0.02414 0.00170 2.19104 A28 2.07563 0.00007 -0.01048 0.01419 0.00180 2.07743 A29 2.02214 -0.00172 -0.02439 -0.00097 -0.02159 2.00055 A30 2.17481 0.00067 0.02672 -0.01081 0.01187 2.18669 A31 2.06076 0.00155 -0.00291 0.02493 0.01944 2.08020 A32 1.84112 -0.00312 -0.02121 0.01964 -0.01132 1.82979 A33 1.83221 0.00266 0.05997 -0.00113 0.05599 1.88819 A34 1.90613 0.00105 0.02467 -0.02352 0.00009 1.90622 A35 1.94469 0.00511 0.01022 0.04979 -0.01640 1.92829 A36 2.28839 -0.01424 -0.19742 -0.06005 -0.29932 1.98907 A37 1.96442 -0.00344 -0.02358 -0.01529 -0.03182 1.93261 A38 1.94510 0.00323 0.15671 -0.03860 0.08548 2.03058 A39 1.94746 -0.00379 -0.04373 0.00542 -0.05415 1.89331 A40 2.20826 -0.00421 -0.27085 0.04077 -0.23701 1.97125 A41 1.60065 0.00497 0.11922 -0.00617 0.10768 1.70833 A42 1.72876 0.00484 0.11778 0.02902 0.16942 1.89818 A43 1.93095 -0.00274 -0.01382 0.01481 -0.00765 1.92331 A44 2.39001 -0.00934 -0.25794 -0.05129 -0.31849 2.07153 A45 1.55309 0.00354 0.08965 0.02139 0.11615 1.66924 A46 1.90159 0.00815 0.19344 -0.00757 0.11864 2.02023 A47 1.89885 -0.00052 -0.02175 0.02902 -0.01546 1.88339 A48 1.63836 0.00485 0.10634 0.05725 0.21238 1.85074 A49 1.86292 -0.00529 -0.00969 0.00095 -0.02091 1.84202 A50 1.85091 0.00137 0.05133 -0.02103 0.03459 1.88550 A51 1.85864 0.00382 0.02671 -0.00953 0.01647 1.87511 A52 1.91027 0.00103 -0.01596 0.03891 0.00386 1.91414 A53 2.27701 -0.01009 -0.18442 -0.03691 -0.26706 2.00995 A54 1.57901 -0.00392 -0.09465 -0.01753 -0.11592 1.46309 A55 1.54978 -0.00460 -0.11372 0.00249 -0.10751 1.44227 D1 -0.13213 -0.00018 -0.05008 0.00188 -0.05317 -0.18530 D2 3.01068 -0.00100 -0.06193 0.01424 -0.05719 2.95349 D3 0.04342 0.00075 0.04862 0.01435 0.06682 0.11023 D4 2.33017 -0.00422 -0.05677 -0.01739 -0.08376 2.24641 D5 2.89702 -0.00612 -0.14725 -0.01693 -0.18703 2.70999 D6 -1.94061 0.00179 -0.02953 0.00695 -0.02466 -1.96527 D7 -3.09965 0.00172 0.06275 -0.00057 0.07179 -3.02785 D8 -0.81289 -0.00325 -0.04265 -0.03231 -0.07878 -0.89167 D9 -0.24604 -0.00515 -0.13312 -0.03186 -0.18205 -0.42810 D10 1.19951 0.00276 -0.01540 -0.00797 -0.01968 1.17983 D11 0.17182 -0.00070 0.03373 -0.02031 0.01590 0.18773 D12 -2.96346 -0.00250 0.03149 -0.01753 0.01464 -2.94882 D13 -0.13677 0.00137 -0.00378 0.02801 0.02294 -0.11383 D14 -2.19227 -0.00226 -0.01262 0.00461 -0.01701 -2.20928 D15 -2.78512 -0.00205 0.09387 0.01059 0.11047 -2.67465 D16 1.94940 -0.00307 0.03486 0.00449 0.03508 1.98447 D17 2.99727 0.00340 -0.00128 0.02446 0.02417 3.02143 D18 0.94177 -0.00022 -0.01012 0.00107 -0.01578 0.92599 D19 0.34892 -0.00002 0.09638 0.00705 0.11170 0.46062 D20 -1.19975 -0.00104 0.03736 0.00094 0.03631 -1.16345 D21 0.05694 -0.00233 -0.02947 -0.02653 -0.05471 0.00223 D22 -2.26371 -0.00108 0.02432 0.01078 0.05645 -2.20726 D23 -2.54631 0.00766 0.25723 0.04771 0.24949 -2.29682 D24 2.03060 -0.00164 0.01603 -0.00750 0.01095 2.04155 D25 2.27099 -0.00135 -0.06895 -0.02306 -0.10227 2.16873 D26 -0.04965 -0.00009 -0.01516 0.01425 0.00889 -0.04077 D27 -0.33225 0.00865 0.21775 0.05118 0.20193 -0.13032 D28 -2.03853 -0.00066 -0.02345 -0.00403 -0.03661 -2.07514 D29 2.43240 -0.00806 -0.21269 -0.04402 -0.22432 2.20808 D30 0.11175 -0.00681 -0.15889 -0.00670 -0.11316 -0.00142 D31 -0.17085 0.00193 0.07402 0.03023 0.07988 -0.09098 D32 -1.87713 -0.00738 -0.16719 -0.02499 -0.15866 -2.03579 D33 -1.97798 -0.00145 -0.07368 -0.02128 -0.09163 -2.06961 D34 1.98456 -0.00020 -0.01989 0.01603 0.01953 2.00408 D35 1.70196 0.00854 0.21302 0.05296 0.21257 1.91452 D36 -0.00432 -0.00077 -0.02819 -0.00225 -0.02597 -0.03029 D37 3.04889 -0.00468 0.03265 -0.01504 0.01090 3.05979 D38 1.03622 -0.00567 -0.01185 0.00346 -0.00893 1.02730 D39 0.99671 0.00157 0.05967 -0.03122 0.01929 1.01600 D40 -1.01596 0.00057 0.01517 -0.01272 -0.00053 -1.01649 D41 -1.09093 0.00043 0.02119 -0.01447 -0.00525 -1.09618 D42 -3.10360 -0.00057 -0.02331 0.00403 -0.02507 -3.12867 D43 3.13588 0.00867 0.04205 0.05968 0.11170 -3.03561 D44 -1.17047 0.01128 0.09077 0.03981 0.13645 -1.03402 D45 -0.91663 -0.00170 -0.03636 0.01378 -0.02864 -0.94527 D46 1.06021 0.00090 0.01236 -0.00609 -0.00389 1.05632 D47 1.10319 0.00016 0.00854 0.02868 0.04772 1.15091 D48 3.08003 0.00277 0.05726 0.00881 0.07246 -3.13069 D49 0.02304 -0.00169 -0.00250 -0.01272 -0.01404 0.00900 D50 2.91850 0.00086 -0.00624 0.05333 0.03974 2.95823 D51 -2.88872 -0.00363 -0.00667 -0.06051 -0.05690 -2.94561 D52 0.00674 -0.00108 -0.01041 0.00554 -0.00312 0.00362 D53 0.98231 -0.00158 0.04913 -0.01686 0.03311 1.01543 D54 -0.98924 -0.00249 -0.01661 0.01093 -0.00408 -0.99332 D55 2.75767 0.00737 0.26244 0.03540 0.33584 3.09351 D56 -2.37296 0.00035 0.05902 0.02204 0.07292 -2.30004 D57 1.93867 -0.00055 -0.00672 0.04982 0.03573 1.97440 D58 -0.59760 0.00931 0.27233 0.07429 0.37565 -0.22196 D59 -1.04948 0.00186 -0.04437 0.03457 -0.00498 -1.05446 D60 0.91173 0.00385 0.02488 0.03249 0.05384 0.96557 D61 -2.71465 -0.01312 -0.33079 -0.03900 -0.40184 -3.11649 D62 2.32140 -0.00043 -0.04549 -0.02194 -0.05456 2.26685 D63 -2.00057 0.00156 0.02376 -0.02403 0.00426 -1.99631 D64 0.65623 -0.01541 -0.33191 -0.09551 -0.45142 0.20481 D65 1.13762 -0.00537 -0.01851 -0.03251 -0.05511 1.08251 D66 -2.54821 -0.01324 -0.32879 -0.03700 -0.37074 -2.91894 D67 -0.63355 -0.00768 -0.12704 -0.02045 -0.13962 -0.77317 D68 -0.82944 -0.00355 -0.03304 -0.04419 -0.07036 -0.89980 D69 1.76792 -0.01143 -0.34333 -0.04869 -0.38600 1.38193 D70 -2.60060 -0.00587 -0.14157 -0.03213 -0.15488 -2.75548 D71 2.92577 0.00898 0.34649 0.00073 0.29183 -3.06558 D72 -0.76005 0.00110 0.03621 -0.00377 -0.02380 -0.78386 D73 1.15461 0.00666 0.23796 0.01279 0.20731 1.36192 D74 -0.10830 0.00253 0.01395 0.04502 0.05630 -0.05200 D75 2.60881 -0.00825 -0.28243 -0.09969 -0.27311 2.33571 D76 -2.02355 0.00201 0.00367 0.00368 0.02647 -1.99708 D77 -2.60679 0.00899 0.23771 0.08458 0.24241 -2.36438 D78 0.11033 -0.00178 -0.05867 -0.06013 -0.08700 0.02333 D79 1.76115 0.00848 0.22743 0.04324 0.21257 1.97373 D80 1.88589 -0.00009 0.01648 0.04475 0.03844 1.92433 D81 -1.68018 -0.01086 -0.27990 -0.09996 -0.29097 -1.97115 D82 -0.02936 -0.00060 0.00619 0.00342 0.00861 -0.02075 D83 2.03157 -0.00213 0.01069 -0.02175 -0.01064 2.02093 D84 0.02242 0.00023 -0.00885 -0.00338 -0.00907 0.01335 D85 -2.20152 0.00266 0.23303 -0.04842 0.16311 -2.03841 D86 -0.97874 0.00424 -0.00972 -0.02286 -0.02690 -1.00565 D87 1.00106 0.00055 0.01275 -0.03540 -0.02707 0.97399 D88 -2.92328 -0.00470 -0.25308 -0.02559 -0.24781 3.11210 D89 2.46474 0.01564 0.26497 0.09313 0.40091 2.86565 D90 -1.83865 0.01195 0.28744 0.08059 0.40075 -1.43790 D91 0.52021 0.00671 0.02160 0.09040 0.18001 0.70021 D92 0.70045 0.00698 0.07787 0.01917 0.09570 0.79615 D93 2.68025 0.00329 0.10034 0.00663 0.09554 2.77579 D94 -1.24408 -0.00195 -0.16549 0.01643 -0.12520 -1.36928 D95 0.02215 0.00021 -0.00902 -0.00324 -0.00902 0.01313 D96 -1.92369 0.00192 -0.02427 -0.02998 -0.04171 -1.96540 D97 2.41302 -0.00865 -0.26812 -0.05031 -0.27010 2.14292 D98 -0.02907 -0.00041 0.01168 0.00371 0.01145 -0.01763 Item Value Threshold Converged? Maximum Force 0.051296 0.000450 NO RMS Force 0.008765 0.000300 NO Maximum Displacement 0.576633 0.001800 NO RMS Displacement 0.105304 0.001200 NO Predicted change in Energy=-1.053303D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443676 0.145537 0.969882 2 8 0 -3.231102 1.319870 0.836159 3 6 0 -2.382224 2.456405 0.983122 4 6 0 -0.940863 2.046395 0.964438 5 6 0 -0.989297 0.491022 0.957776 6 8 0 -3.065264 -0.899031 1.070567 7 8 0 -2.956092 3.527345 1.100216 8 6 0 1.225451 0.551617 1.927672 9 6 0 1.236568 1.889034 1.944817 10 6 0 -0.106859 2.522039 2.144426 11 6 0 -0.735446 1.974439 3.423848 12 6 0 -0.718214 0.457438 3.423978 13 6 0 -0.139144 -0.066778 2.100299 14 1 0 -0.022621 3.622096 2.121659 15 1 0 -0.368608 2.415522 4.386321 16 1 0 -0.379679 -0.076151 4.348187 17 1 0 -0.062897 -1.147138 2.025559 18 1 0 2.132440 2.512141 1.998563 19 1 0 2.106357 -0.090257 1.968190 20 1 0 -1.855636 0.331969 3.384931 21 1 0 -1.858572 2.117141 3.362057 22 1 0 -0.534766 0.070954 0.010234 23 1 0 -0.439913 2.456646 0.049844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420203 0.000000 3 C 2.311723 1.426150 0.000000 4 C 2.423167 2.406136 1.498659 0.000000 5 C 1.494900 2.393213 2.409070 1.556141 0.000000 6 O 1.219685 2.237402 3.425368 3.633164 2.500922 7 O 3.422891 2.240157 1.220634 2.504555 3.620474 8 C 3.813760 4.652148 4.187567 2.802695 2.418570 9 C 4.187419 4.638226 3.787139 2.393138 2.807697 10 C 3.533841 3.594115 2.555430 1.521240 2.512342 11 C 3.504980 3.654161 2.983507 2.469023 2.889027 12 C 3.016139 3.708800 3.566872 2.936613 2.481283 13 C 2.575615 3.616773 3.556114 2.529513 1.529464 14 H 4.390281 4.152963 2.867548 2.159899 3.477457 15 H 4.596825 4.690200 3.954502 3.488985 3.980436 16 H 3.965121 4.734325 4.663443 4.033596 3.491161 17 H 2.907502 4.187877 4.410382 3.477852 2.163780 18 H 5.253555 5.616073 4.627787 3.275900 3.861787 19 H 4.664228 5.635461 5.253876 3.854653 3.307854 20 H 2.492592 3.060080 3.249494 3.104007 2.582038 21 H 3.154690 2.983226 2.459399 2.568224 3.029928 22 H 2.137855 3.084181 3.170172 2.231096 1.131765 23 H 3.194177 3.114689 2.154897 1.120598 2.233796 6 7 8 9 10 6 O 0.000000 7 O 4.427822 0.000000 8 C 4.609691 5.198553 0.000000 9 C 5.200325 4.579936 1.337574 0.000000 10 C 4.648554 3.196740 2.388429 1.498444 0.000000 11 C 4.384383 3.569601 2.847470 2.466509 1.527059 12 C 3.589874 4.453347 2.454717 2.838760 2.504713 13 C 3.211724 4.674728 1.508089 2.396239 2.589394 14 H 5.550051 3.107664 3.320115 2.149496 1.103513 15 H 5.408553 4.327783 3.472769 2.968960 2.259636 16 H 4.316514 5.492942 2.971435 3.500057 3.417834 17 H 3.160344 5.574731 2.134289 3.303554 3.671364 18 H 6.285968 5.266006 2.161321 1.092583 2.244066 19 H 5.310886 6.282421 1.090706 2.162099 3.428334 20 H 2.887013 4.079382 3.415399 3.749681 3.064879 21 H 3.975465 2.882560 3.744266 3.411817 2.171421 22 H 2.910086 4.358615 2.646880 3.191497 3.278063 23 H 4.381201 2.929306 3.151002 2.593009 2.121903 11 12 13 14 15 11 C 0.000000 12 C 1.517099 0.000000 13 C 2.504781 1.536961 0.000000 14 H 2.217790 3.492127 3.690776 0.000000 15 H 1.120481 2.209621 3.382361 2.589251 0.000000 16 H 2.277256 1.119592 2.260740 4.331507 2.491990 17 H 3.485940 2.227034 1.085623 4.770372 4.284764 18 H 3.247358 3.792076 3.438207 2.427229 3.459186 19 H 3.802336 3.224514 2.249507 4.282250 4.272205 20 H 1.988479 1.144987 2.180739 3.972498 2.748678 21 H 1.133840 2.014662 3.052534 2.678469 1.832523 22 H 3.913604 3.440447 2.131633 4.163054 4.967368 23 H 3.421077 3.931802 3.265348 2.413467 4.337258 16 17 18 19 20 16 H 0.000000 17 H 2.577201 0.000000 18 H 4.304734 4.267383 0.000000 19 H 3.441651 2.413701 2.602706 0.000000 20 H 1.809109 2.692501 4.751833 4.228809 0.000000 21 H 2.823138 3.958054 4.235955 4.747224 1.785321 22 H 4.343217 2.401654 4.126358 3.291673 3.633374 23 H 4.989434 4.127087 3.227628 4.080473 4.200159 21 22 23 21 H 0.000000 22 H 4.144160 0.000000 23 H 3.619201 2.387906 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 1.410840 1.160267 -0.211501 2 8 0 2.226747 0.013009 -0.024226 3 6 0 1.423082 -1.151410 -0.203553 4 6 0 0.086083 -0.788799 -0.775327 5 6 0 0.083514 0.767340 -0.775893 6 8 0 1.912861 2.224183 0.110509 7 8 0 1.942553 -2.203482 0.132959 8 6 0 -2.330623 0.629723 -0.726027 9 6 0 -2.304587 -0.707404 -0.703318 10 6 0 -1.120065 -1.296926 0.000035 11 6 0 -1.046417 -0.734871 1.417984 12 6 0 -1.110992 0.780733 1.398904 13 6 0 -1.156337 1.291732 -0.049914 14 1 0 -1.153895 -2.399039 -0.044065 15 1 0 -1.739094 -1.192145 2.170697 16 1 0 -1.794135 1.298701 2.118982 17 1 0 -1.232784 2.369341 -0.157107 18 1 0 -3.132453 -1.359789 -0.991013 19 1 0 -3.180147 1.242176 -1.030737 20 1 0 -0.049744 0.943606 1.796673 21 1 0 0.018921 -0.840386 1.791501 22 1 0 0.012672 1.176611 -1.828685 23 1 0 -0.013616 -1.211065 -1.808521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925485 0.8971804 0.6706298 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.2102703531 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=895364. SCF Done: E(RAM1) = -0.133791476243 A.U. after 13 cycles Convg = 0.8926D-08 -V/T = 0.9972 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 -0.015779064 0.016036207 0.001159097 2 8 0.022202433 0.002545870 0.008665922 3 6 -0.019130380 -0.013258102 -0.002214404 4 6 -0.003182902 -0.008123557 -0.009078224 5 6 0.011122178 -0.000012058 -0.014562517 6 8 0.000323916 0.002616218 -0.002413835 7 8 0.001531617 -0.005383479 -0.002642804 8 6 0.001627891 -0.005947009 0.012570479 9 6 0.009267537 0.003437301 0.016417276 10 6 0.003941525 -0.000327187 0.004513823 11 6 -0.004669996 0.001022315 0.007849594 12 6 -0.023424854 -0.011263591 -0.006502324 13 6 0.005581452 0.021376114 0.007431272 14 1 -0.002641659 0.011020221 0.004942000 15 1 0.004119109 0.000498391 -0.009285303 16 1 0.008192301 0.007595096 -0.008353378 17 1 -0.004206369 -0.022349296 0.004004884 18 1 0.001105659 0.001671342 -0.006047587 19 1 0.001887954 -0.002068036 -0.006208408 20 1 0.006543163 -0.025853533 0.002367011 21 1 0.003161282 0.024587097 0.003867884 22 1 -0.004080149 0.004221511 -0.000474389 23 1 -0.003492645 -0.002041836 -0.006006070 ------------------------------------------------------------------- Cartesian Forces: Max 0.025853533 RMS 0.009797579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020405912 RMS 0.003831256 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.24D-02 DEPred=-1.05D-01 R= 8.77D-01 SS= 1.41D+00 RLast= 1.92D+00 DXNew= 4.4364D+00 5.7495D+00 Trust test= 8.77D-01 RLast= 1.92D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00960 0.01067 0.01553 0.01598 Eigenvalues --- 0.02007 0.02128 0.02278 0.02561 0.03511 Eigenvalues --- 0.03629 0.03774 0.04051 0.04394 0.04853 Eigenvalues --- 0.05430 0.05831 0.05994 0.06638 0.06839 Eigenvalues --- 0.07421 0.07873 0.07912 0.08295 0.08322 Eigenvalues --- 0.08824 0.09572 0.09727 0.10234 0.11432 Eigenvalues --- 0.13625 0.14693 0.15530 0.15865 0.17557 Eigenvalues --- 0.20469 0.20621 0.22564 0.23356 0.24066 Eigenvalues --- 0.25007 0.25365 0.27379 0.27537 0.28580 Eigenvalues --- 0.29767 0.30454 0.30983 0.31265 0.32282 Eigenvalues --- 0.33263 0.33691 0.33704 0.35470 0.36343 Eigenvalues --- 0.37113 0.37203 0.38646 0.44651 0.51694 Eigenvalues --- 0.66262 1.02844 1.10358 RFO step: Lambda=-1.63090151D-02 EMin= 6.63856010D-03 Quartic linear search produced a step of 0.18666. Iteration 1 RMS(Cart)= 0.03144562 RMS(Int)= 0.00345142 Iteration 2 RMS(Cart)= 0.00103620 RMS(Int)= 0.00321649 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00321649 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00321649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68380 -0.01631 -0.01318 -0.03663 -0.04979 2.63400 R2 2.82495 0.00445 -0.00153 0.01864 0.01773 2.84268 R3 2.30487 -0.00260 -0.00031 0.00394 0.00363 2.30850 R4 2.69503 -0.02041 -0.01462 -0.04705 -0.06218 2.63285 R5 2.83206 0.00389 0.00010 0.02274 0.02236 2.85442 R6 2.30666 -0.00570 -0.00023 -0.00119 -0.00142 2.30525 R7 2.94068 -0.00359 -0.00028 -0.00771 -0.00796 2.93273 R8 2.87473 0.00987 -0.03143 0.07772 0.04660 2.92133 R9 4.08162 0.01020 0.08070 0.04360 0.12282 4.20444 R10 2.11762 0.00259 0.00477 0.01740 0.02218 2.13980 R11 2.89027 0.00372 0.00641 0.03090 0.03762 2.92789 R12 4.08895 0.01050 0.07247 0.03345 0.10476 4.19371 R13 2.13873 -0.00281 -0.00155 0.00252 0.00097 2.13970 R14 2.52765 0.00620 0.00128 0.01457 0.01592 2.54356 R15 2.84988 0.00317 -0.00253 0.00706 0.00490 2.85477 R16 2.06113 0.00251 -0.00189 0.00789 0.00600 2.06713 R17 2.83165 0.00694 -0.00180 0.02336 0.02124 2.85288 R18 2.06468 0.00156 -0.00207 0.00492 0.00285 2.06754 R19 2.88572 0.00207 0.01175 0.00825 0.02197 2.90770 R20 2.08534 0.00390 0.00582 0.02936 0.03773 2.12307 R21 4.27009 -0.00406 0.03433 -0.04668 -0.01475 4.25535 R22 2.86690 0.00868 0.00442 0.02167 0.02746 2.89436 R23 2.11740 -0.00320 0.00372 -0.01056 -0.00495 2.11245 R24 2.14265 -0.00243 -0.00438 -0.00210 -0.00626 2.13638 R25 2.90444 -0.00129 0.00894 -0.00140 0.01418 2.91862 R26 2.11572 -0.00387 0.00567 -0.01481 -0.00360 2.11213 R27 2.16371 -0.00558 -0.00524 -0.01813 -0.02326 2.14046 R28 4.27218 -0.00527 0.04204 -0.05385 -0.01890 4.25328 R29 2.05153 0.01354 -0.01217 0.07096 0.06034 2.11187 R30 3.37377 0.01715 0.09405 0.08961 0.18254 3.55631 A1 1.92576 0.00113 0.00851 0.00788 0.01715 1.94291 A2 2.01902 -0.00196 -0.01044 -0.00174 -0.01258 2.00644 A3 2.33840 0.00082 0.00193 -0.00611 -0.00458 2.33382 A4 1.89572 0.00554 -0.00465 0.01594 0.01064 1.90636 A5 1.93174 0.00088 0.00584 0.00175 0.00669 1.93842 A6 2.01445 -0.00199 -0.00976 0.00068 -0.00866 2.00579 A7 2.33698 0.00111 0.00392 -0.00249 0.00185 2.33883 A8 1.81684 -0.00238 -0.00302 -0.00249 -0.00447 1.81237 A9 2.01758 0.00124 -0.01213 0.00215 -0.01209 2.00549 A10 1.77482 0.00154 -0.01168 -0.00224 -0.01133 1.76349 A11 1.91767 0.00027 0.00716 -0.01587 -0.00914 1.90854 A12 1.91017 0.00030 0.01321 -0.00502 0.00948 1.91965 A13 2.41087 0.00020 -0.00215 0.00360 -0.00401 2.40685 A14 1.95664 -0.00147 0.00031 -0.01475 -0.01518 1.94146 A15 1.84786 0.00188 -0.00517 0.03372 0.02916 1.87702 A16 1.55095 0.00246 0.01505 0.02774 0.04401 1.59495 A17 1.83510 -0.00480 -0.00756 -0.01421 -0.02348 1.81163 A18 2.03806 0.00133 -0.00376 -0.00612 -0.01363 2.02443 A19 1.81066 0.00081 0.00848 -0.01569 -0.01114 1.79952 A20 1.88781 0.00169 0.00773 0.00405 0.01192 1.89972 A21 1.92200 0.00110 -0.01383 0.00001 -0.01425 1.90774 A22 2.40576 0.00381 -0.03009 0.02240 -0.01274 2.39302 A23 1.94128 -0.00135 0.01483 -0.01231 0.00371 1.94498 A24 1.84088 0.00196 0.00596 0.02741 0.03521 1.87609 A25 1.53099 0.00087 0.02455 0.01906 0.04582 1.57682 A26 1.99990 0.00015 0.00077 0.00034 0.00188 2.00178 A27 2.19104 0.00034 0.00032 0.00962 0.00757 2.19861 A28 2.07743 0.00018 0.00034 0.00323 0.00138 2.07881 A29 2.00055 -0.00235 -0.00403 -0.00506 -0.00952 1.99103 A30 2.18669 0.00182 0.00222 0.01426 0.01392 2.20061 A31 2.08020 0.00133 0.00363 0.00736 0.00846 2.08866 A32 1.82979 0.00226 -0.00211 0.03318 0.02995 1.85974 A33 1.88819 -0.00005 0.01045 -0.00198 0.00839 1.89658 A34 1.90622 -0.00218 0.00002 -0.03111 -0.03141 1.87481 A35 1.92829 0.00159 -0.00306 0.02338 0.00861 1.93691 A36 1.98907 -0.00044 -0.05587 0.01145 -0.05061 1.93846 A37 1.93261 -0.00129 -0.00594 -0.00570 -0.01059 1.92202 A38 2.03058 -0.00262 0.01596 -0.03562 -0.02353 2.00705 A39 1.89331 0.00043 -0.01011 0.03184 0.01990 1.91321 A40 1.97125 0.00341 -0.04424 0.02868 -0.01751 1.95374 A41 1.70833 0.00107 0.02010 0.00355 0.02317 1.73151 A42 1.89818 -0.00043 0.03163 -0.01528 0.01827 1.91645 A43 1.92331 -0.00023 -0.00143 0.00293 -0.00095 1.92236 A44 2.07153 -0.00176 -0.05945 -0.01921 -0.08312 1.98841 A45 1.66924 0.00330 0.02168 0.02919 0.05160 1.72084 A46 2.02023 -0.00081 0.02215 -0.03157 -0.02199 1.99825 A47 1.88339 0.00065 -0.00289 0.03484 0.02815 1.91154 A48 1.85074 -0.00003 0.03964 0.00408 0.05057 1.90131 A49 1.84202 0.00282 -0.00390 0.03517 0.03000 1.87201 A50 1.88550 0.00119 0.00646 -0.00242 0.00524 1.89074 A51 1.87511 -0.00118 0.00308 -0.01608 -0.01337 1.86174 A52 1.91414 0.00120 0.00072 0.02311 0.01990 1.93404 A53 2.00995 -0.00147 -0.04985 -0.00143 -0.05667 1.95328 A54 1.46309 -0.00221 -0.02164 -0.02261 -0.04451 1.41858 A55 1.44227 -0.00216 -0.02007 -0.00998 -0.03011 1.41216 D1 -0.18530 0.00110 -0.00993 0.03687 0.02665 -0.15865 D2 2.95349 0.00139 -0.01068 0.04552 0.03427 2.98776 D3 0.11023 -0.00112 0.01247 -0.01778 -0.00490 0.10533 D4 2.24641 -0.00254 -0.01563 -0.03262 -0.04844 2.19797 D5 2.70999 0.00049 -0.03491 -0.01442 -0.05156 2.65843 D6 -1.96527 0.00215 -0.00460 0.00197 -0.00259 -1.96786 D7 -3.02785 -0.00147 0.01340 -0.02864 -0.01445 -3.04231 D8 -0.89167 -0.00289 -0.01471 -0.04347 -0.05799 -0.94966 D9 -0.42810 0.00014 -0.03398 -0.02528 -0.06111 -0.48920 D10 1.17983 0.00179 -0.00367 -0.00889 -0.01214 1.16769 D11 0.18773 -0.00139 0.00297 -0.04454 -0.04143 0.14630 D12 -2.94882 -0.00114 0.00273 -0.03340 -0.03072 -2.97954 D13 -0.11383 0.00144 0.00428 0.03366 0.03774 -0.07609 D14 -2.20928 0.00203 -0.00317 0.04044 0.03585 -2.17343 D15 -2.67465 0.00181 0.02062 0.03268 0.05457 -2.62008 D16 1.98447 -0.00150 0.00655 0.00695 0.01309 1.99756 D17 3.02143 0.00111 0.00451 0.01972 0.02421 3.04564 D18 0.92599 0.00169 -0.00295 0.02650 0.02232 0.94831 D19 0.46062 0.00148 0.02085 0.01874 0.04104 0.50166 D20 -1.16345 -0.00183 0.00678 -0.00698 -0.00044 -1.16389 D21 0.00223 -0.00030 -0.01021 -0.00944 -0.01889 -0.01666 D22 -2.20726 0.00055 0.01054 0.00739 0.02036 -2.18690 D23 -2.29682 0.00121 0.04657 0.01634 0.05656 -2.24026 D24 2.04155 -0.00172 0.00204 -0.01893 -0.01639 2.02516 D25 2.16873 -0.00008 -0.01909 -0.01110 -0.03085 2.13788 D26 -0.04077 0.00077 0.00166 0.00573 0.00840 -0.03236 D27 -0.13032 0.00143 0.03769 0.01469 0.04459 -0.08573 D28 -2.07514 -0.00150 -0.00683 -0.02059 -0.02835 -2.10349 D29 2.20808 -0.00092 -0.04187 -0.01350 -0.05118 2.15690 D30 -0.00142 -0.00007 -0.02112 0.00334 -0.01193 -0.01334 D31 -0.09098 0.00058 0.01491 0.01229 0.02427 -0.06671 D32 -2.03579 -0.00235 -0.02962 -0.02298 -0.04868 -2.08447 D33 -2.06961 0.00156 -0.01710 0.01850 0.00204 -2.06757 D34 2.00408 0.00241 0.00364 0.03534 0.04130 2.04538 D35 1.91452 0.00306 0.03968 0.04429 0.07749 1.99201 D36 -0.03029 0.00013 -0.00485 0.00902 0.00454 -0.02575 D37 3.05979 -0.00348 0.00203 -0.03007 -0.02883 3.03096 D38 1.02730 -0.00208 -0.00167 -0.00997 -0.01169 1.01560 D39 1.01600 -0.00145 0.00360 -0.02464 -0.02211 0.99389 D40 -1.01649 -0.00005 -0.00010 -0.00455 -0.00497 -1.02146 D41 -1.09618 -0.00095 -0.00098 -0.02399 -0.02671 -1.12288 D42 -3.12867 0.00045 -0.00468 -0.00389 -0.00957 -3.13824 D43 -3.03561 0.00438 0.02085 0.03183 0.05337 -2.98224 D44 -1.03402 0.00495 0.02547 0.02940 0.05533 -0.97869 D45 -0.94527 -0.00017 -0.00535 0.00865 0.00277 -0.94249 D46 1.05632 0.00039 -0.00073 0.00621 0.00474 1.06105 D47 1.15091 -0.00005 0.00891 0.01001 0.02011 1.17102 D48 -3.13069 0.00051 0.01353 0.00757 0.02208 -3.10861 D49 0.00900 -0.00033 -0.00262 -0.01171 -0.01414 -0.00514 D50 2.95823 0.00464 0.00742 0.08890 0.09578 3.05402 D51 -2.94561 -0.00455 -0.01062 -0.09433 -0.10388 -3.04949 D52 0.00362 0.00041 -0.00058 0.00628 0.00605 0.00967 D53 1.01543 -0.00079 0.00618 -0.00309 0.00344 1.01887 D54 -0.99332 -0.00296 -0.00076 -0.00981 -0.01066 -1.00399 D55 3.09351 -0.00113 0.06269 -0.01221 0.05556 -3.13411 D56 -2.30004 0.00316 0.01361 0.07450 0.08726 -2.21278 D57 1.97440 0.00099 0.00667 0.06779 0.07315 2.04755 D58 -0.22196 0.00282 0.07012 0.06538 0.13938 -0.08258 D59 -1.05446 0.00316 -0.00093 0.03488 0.03459 -1.01986 D60 0.96557 0.00327 0.01005 0.03529 0.04453 1.01011 D61 -3.11649 0.00226 -0.07501 0.04410 -0.03456 3.13213 D62 2.26685 -0.00157 -0.01018 -0.06005 -0.06845 2.19839 D63 -1.99631 -0.00146 0.00080 -0.05964 -0.05851 -2.05482 D64 0.20481 -0.00247 -0.08426 -0.05083 -0.13761 0.06720 D65 1.08251 -0.00245 -0.01029 -0.01662 -0.02716 1.05535 D66 -2.91894 -0.00119 -0.06920 -0.01359 -0.08216 -3.00111 D67 -0.77317 -0.00331 -0.02606 -0.03380 -0.05908 -0.83225 D68 -0.89980 -0.00397 -0.01313 -0.03870 -0.05041 -0.95022 D69 1.38193 -0.00272 -0.07205 -0.03568 -0.10542 1.27651 D70 -2.75548 -0.00483 -0.02891 -0.05588 -0.08234 -2.83782 D71 -3.06558 -0.00404 0.05447 -0.05357 -0.00568 -3.07127 D72 -0.78386 -0.00279 -0.00444 -0.05055 -0.06069 -0.84454 D73 1.36192 -0.00490 0.03870 -0.07076 -0.03761 1.32432 D74 -0.05200 0.00116 0.01051 0.02219 0.03164 -0.02035 D75 2.33571 -0.00239 -0.05098 -0.04629 -0.08316 2.25255 D76 -1.99708 -0.00092 0.00494 -0.02935 -0.02252 -2.01960 D77 -2.36438 0.00297 0.04525 0.05186 0.08812 -2.27626 D78 0.02333 -0.00058 -0.01624 -0.01663 -0.02668 -0.00336 D79 1.97373 0.00089 0.03968 0.00032 0.03395 2.00768 D80 1.92433 0.00173 0.00718 0.05756 0.06138 1.98571 D81 -1.97115 -0.00182 -0.05431 -0.01093 -0.05342 -2.02457 D82 -0.02075 -0.00035 0.00161 0.00601 0.00722 -0.01353 D83 2.02093 -0.00070 -0.00199 0.00075 0.00008 2.02101 D84 0.01335 0.00012 -0.00169 -0.00436 -0.00520 0.00816 D85 -2.03841 -0.00400 0.03045 -0.03264 -0.00302 -2.04143 D86 -1.00565 -0.00094 -0.00502 -0.02767 -0.03211 -1.03776 D87 0.97399 0.00232 -0.00505 0.00398 -0.00147 0.97252 D88 3.11210 0.00200 -0.04626 0.02073 -0.02165 3.09046 D89 2.86565 0.00296 0.07484 0.03336 0.11213 2.97778 D90 -1.43790 0.00621 0.07481 0.06501 0.14277 -1.29513 D91 0.70021 0.00589 0.03360 0.08176 0.12259 0.82281 D92 0.79615 0.00304 0.01786 0.02279 0.04052 0.83668 D93 2.77579 0.00629 0.01783 0.05444 0.07116 2.84695 D94 -1.36928 0.00597 -0.02337 0.07119 0.05099 -1.31829 D95 0.01313 0.00014 -0.00168 -0.00414 -0.00501 0.00812 D96 -1.96540 -0.00107 -0.00779 -0.02744 -0.03418 -1.99957 D97 2.14292 -0.00045 -0.05042 -0.01202 -0.05704 2.08589 D98 -0.01763 -0.00026 0.00214 0.00544 0.00661 -0.01101 Item Value Threshold Converged? Maximum Force 0.020406 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.118685 0.001800 NO RMS Displacement 0.031492 0.001200 NO Predicted change in Energy=-1.334060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454741 0.166053 0.956815 2 8 0 -3.227027 1.322353 0.859997 3 6 0 -2.398046 2.437556 0.961199 4 6 0 -0.942158 2.035965 0.934611 5 6 0 -0.985200 0.484753 0.915062 6 8 0 -3.091063 -0.872535 1.050332 7 8 0 -2.981292 3.503670 1.067705 8 6 0 1.237581 0.549628 1.976466 9 6 0 1.255404 1.895162 2.006913 10 6 0 -0.109417 2.526322 2.141217 11 6 0 -0.744307 1.980479 3.432156 12 6 0 -0.746425 0.448989 3.411634 13 6 0 -0.137347 -0.066041 2.089081 14 1 0 -0.033177 3.646812 2.171170 15 1 0 -0.310287 2.384916 4.379610 16 1 0 -0.316873 -0.017294 4.332119 17 1 0 -0.076081 -1.181644 2.064645 18 1 0 2.148029 2.527741 2.017043 19 1 0 2.114277 -0.104490 1.966036 20 1 0 -1.866594 0.281318 3.403096 21 1 0 -1.859809 2.163196 3.413234 22 1 0 -0.548236 0.070658 -0.043919 23 1 0 -0.457270 2.444690 -0.003475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393854 0.000000 3 C 2.272215 1.393244 0.000000 4 C 2.405197 2.394877 1.510494 0.000000 5 C 1.504282 2.393824 2.410747 1.551932 0.000000 6 O 1.221604 2.207317 3.383035 3.618088 2.509021 7 O 3.380715 2.204920 1.219884 2.515937 3.622366 8 C 3.849684 4.666512 4.220524 2.836534 2.464051 9 C 4.225837 4.662157 3.838672 2.449272 2.863860 10 C 3.531887 3.579184 2.576459 1.545900 2.537411 11 C 3.513551 3.634973 3.008222 2.505984 2.937854 12 C 3.004086 3.664287 3.561865 2.948296 2.508219 13 C 2.589635 3.603388 3.556807 2.529615 1.549371 14 H 4.410705 4.162086 2.918721 2.224894 3.533097 15 H 4.608423 4.692983 4.005876 3.519808 4.008643 16 H 3.999597 4.724329 4.660544 4.018696 3.517811 17 H 2.949848 4.201148 4.439339 3.518533 2.219216 18 H 5.280828 5.628760 4.667948 3.311006 3.899396 19 H 4.686966 5.638150 5.275676 3.871328 3.325434 20 H 2.518629 3.066249 3.300707 3.166510 2.647367 21 H 3.221260 3.015845 2.525361 2.646100 3.134162 22 H 2.155304 3.091881 3.167691 2.230500 1.132280 23 H 3.178716 3.110752 2.167316 1.132333 2.227952 6 7 8 9 10 6 O 0.000000 7 O 4.377616 0.000000 8 C 4.649455 5.229828 0.000000 9 C 5.240894 4.628066 1.345996 0.000000 10 C 4.651072 3.217965 2.397680 1.509681 0.000000 11 C 4.395456 3.593723 2.845040 2.457121 1.538686 12 C 3.580433 4.451933 2.450737 2.841122 2.516953 13 C 3.233245 4.676972 1.510681 2.406828 2.593038 14 H 5.570588 3.151112 3.353400 2.180757 1.123481 15 H 5.424739 4.399386 3.396951 2.884604 2.251832 16 H 4.381517 5.491149 2.878686 3.396488 3.363491 17 H 3.196013 5.602348 2.175037 3.353046 3.708906 18 H 6.320166 5.306940 2.177956 1.094093 2.260859 19 H 5.340784 6.307982 1.093880 2.176681 3.449156 20 H 2.892438 4.132814 3.426830 3.781626 3.117700 21 H 4.039177 2.925081 3.776470 3.428430 2.194028 22 H 2.924546 4.352130 2.738706 3.284485 3.316273 23 H 4.364786 2.939311 3.222414 2.697571 2.174251 11 12 13 14 15 11 C 0.000000 12 C 1.531629 0.000000 13 C 2.522002 1.544467 0.000000 14 H 2.207366 3.503363 3.715222 0.000000 15 H 1.117860 2.207942 3.359110 2.558590 0.000000 16 H 2.232427 1.117689 2.250740 4.263316 2.402688 17 H 3.509364 2.218716 1.117551 4.829822 4.258434 18 H 3.266137 3.826743 3.457722 2.456366 3.412541 19 H 3.829897 3.252646 2.255311 4.327344 4.230956 20 H 2.036546 1.132681 2.199452 4.025620 2.792991 21 H 1.130525 2.044048 3.112837 2.660907 1.839582 22 H 3.971015 3.481847 2.176512 4.238017 4.998001 23 H 3.478713 3.966031 3.284039 2.520721 4.385956 16 17 18 19 20 16 H 0.000000 17 H 2.560299 0.000000 18 H 4.232319 4.325329 0.000000 19 H 3.393589 2.442877 2.632942 0.000000 20 H 1.831362 2.671638 4.804660 4.249861 0.000000 21 H 2.824807 4.023473 4.259696 4.798973 1.881917 22 H 4.383033 2.497445 4.189829 3.340594 3.696533 23 H 4.987831 4.191983 3.298026 4.121911 4.274470 21 22 23 21 H 0.000000 22 H 4.248629 0.000000 23 H 3.704086 2.376119 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 1.425010 1.137162 -0.205396 2 8 0 2.208047 0.005066 0.013784 3 6 0 1.438653 -1.135009 -0.208454 4 6 0 0.096802 -0.777070 -0.802513 5 6 0 0.097913 0.774819 -0.813988 6 8 0 1.943497 2.193815 0.121670 7 8 0 1.965804 -2.183743 0.123790 8 6 0 -2.359738 0.637545 -0.701508 9 6 0 -2.347992 -0.708066 -0.671531 10 6 0 -1.125095 -1.298789 -0.012208 11 6 0 -1.059570 -0.741290 1.420432 12 6 0 -1.095167 0.789666 1.392253 13 6 0 -1.156165 1.293495 -0.066450 14 1 0 -1.173627 -2.421209 -0.006918 15 1 0 -1.816049 -1.163758 2.126740 16 1 0 -1.862921 1.237795 2.069720 17 1 0 -1.236222 2.406880 -0.120171 18 1 0 -3.154862 -1.367147 -1.005615 19 1 0 -3.182197 1.265155 -1.056813 20 1 0 -0.065621 0.990861 1.819476 21 1 0 -0.019857 -0.890403 1.838584 22 1 0 0.056781 1.180914 -1.870138 23 1 0 0.027882 -1.194964 -1.852651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3041009 0.8840916 0.6670568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3321804072 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=895364. SCF Done: E(RAM1) = -0.146605309795 A.U. after 13 cycles Convg = 0.2293D-08 -V/T = 0.9969 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 -0.002043560 -0.011119281 0.001889187 2 8 -0.003397822 -0.000816987 0.002546883 3 6 0.003366509 0.006407811 0.002830906 4 6 0.009410875 0.004872722 -0.000478348 5 6 0.016125063 -0.002168441 0.001955515 6 8 0.002483516 0.000051858 -0.001603542 7 8 0.001718860 0.002954791 -0.002086886 8 6 -0.004460727 0.002358838 0.003686168 9 6 -0.005088870 -0.004099159 0.003926843 10 6 0.001260964 -0.000710632 0.005113789 11 6 -0.005508562 -0.008307979 -0.005259531 12 6 -0.010328536 0.003231268 -0.009240634 13 6 -0.001215703 0.007197514 0.006480817 14 1 -0.003693838 -0.003897089 -0.001664632 15 1 0.002338910 0.001686202 -0.007651469 16 1 0.003295260 0.001530365 -0.007427166 17 1 -0.003885004 0.000802627 -0.000234103 18 1 -0.000946259 -0.000325001 -0.002327043 19 1 -0.000344189 0.000380701 -0.002747855 20 1 0.004849445 -0.021063004 0.001471431 21 1 0.004496324 0.020599011 0.002545398 22 1 -0.003734212 0.003245795 0.004136399 23 1 -0.004698441 -0.002811930 0.004137873 ------------------------------------------------------------------- Cartesian Forces: Max 0.021063004 RMS 0.005863767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014199631 RMS 0.002459883 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.28D-02 DEPred=-1.33D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D+00 1.8601D+00 Trust test= 9.61D-01 RLast= 6.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00957 0.01065 0.01528 0.01576 Eigenvalues --- 0.02006 0.02092 0.02266 0.02389 0.03690 Eigenvalues --- 0.03756 0.03835 0.04304 0.04467 0.04785 Eigenvalues --- 0.05423 0.05957 0.06078 0.06528 0.06810 Eigenvalues --- 0.07249 0.07550 0.07805 0.08107 0.08199 Eigenvalues --- 0.08879 0.09422 0.09875 0.10353 0.11348 Eigenvalues --- 0.13204 0.14464 0.15887 0.16062 0.17436 Eigenvalues --- 0.20505 0.20660 0.22717 0.23395 0.24417 Eigenvalues --- 0.25004 0.25486 0.27767 0.27926 0.28624 Eigenvalues --- 0.29596 0.30203 0.30744 0.31283 0.32378 Eigenvalues --- 0.33076 0.33690 0.33703 0.35690 0.36251 Eigenvalues --- 0.37180 0.37213 0.42758 0.46949 0.54918 Eigenvalues --- 0.66600 1.02913 1.10667 RFO step: Lambda=-6.79217028D-03 EMin= 6.63631582D-03 Quartic linear search produced a step of 0.23563. Iteration 1 RMS(Cart)= 0.02473242 RMS(Int)= 0.00102533 Iteration 2 RMS(Cart)= 0.00069784 RMS(Int)= 0.00059551 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00059551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00620 -0.01173 0.01610 0.00433 2.63833 R2 2.84268 0.00147 0.00418 0.00511 0.00931 2.85199 R3 2.30850 -0.00146 0.00085 -0.00243 -0.00157 2.30692 R4 2.63285 0.00748 -0.01465 0.01963 0.00492 2.63777 R5 2.85442 -0.00211 0.00527 -0.00769 -0.00241 2.85201 R6 2.30525 0.00158 -0.00033 0.00059 0.00026 2.30550 R7 2.93273 -0.00081 -0.00187 -0.00537 -0.00759 2.92514 R8 2.92133 -0.00688 0.01098 -0.02589 -0.01479 2.90654 R9 4.20444 -0.00493 0.02894 0.01299 0.04169 4.24613 R10 2.13980 -0.00645 0.00523 -0.02227 -0.01704 2.12276 R11 2.92789 -0.00846 0.00886 -0.02888 -0.02011 2.90778 R12 4.19371 -0.00411 0.02468 0.00514 0.02964 4.22335 R13 2.13970 -0.00613 0.00023 -0.02025 -0.02002 2.11968 R14 2.54356 -0.00544 0.00375 -0.00552 -0.00175 2.54182 R15 2.85477 -0.00567 0.00115 -0.01486 -0.01351 2.84126 R16 2.06713 -0.00048 0.00141 -0.00128 0.00013 2.06726 R17 2.85288 -0.00590 0.00500 -0.01214 -0.00731 2.84558 R18 2.06754 -0.00098 0.00067 -0.00307 -0.00240 2.06514 R19 2.90770 -0.00404 0.00518 -0.00995 -0.00444 2.90325 R20 2.12307 -0.00031 0.00889 -0.00216 0.00696 2.13003 R21 4.25535 -0.00596 -0.00347 -0.03980 -0.04363 4.21171 R22 2.89436 0.00069 0.00647 -0.01943 -0.01171 2.88265 R23 2.11245 -0.00029 -0.00117 -0.00169 -0.00258 2.10987 R24 2.13638 -0.00331 -0.00148 -0.01636 -0.01773 2.11865 R25 2.91862 -0.00620 0.00334 -0.02278 -0.01783 2.90079 R26 2.11213 -0.00029 -0.00085 -0.00342 -0.00309 2.10903 R27 2.14046 -0.00392 -0.00548 -0.01926 -0.02452 2.11593 R28 4.25328 -0.00666 -0.00445 -0.04050 -0.04647 4.20681 R29 2.11187 0.00178 0.01422 0.00401 0.01843 2.13029 R30 3.55631 0.01420 0.04301 0.07827 0.12042 3.67673 A1 1.94291 -0.00333 0.00404 -0.01043 -0.00693 1.93598 A2 2.00644 0.00401 -0.00296 0.01446 0.01176 2.01821 A3 2.33382 -0.00068 -0.00108 -0.00401 -0.00482 2.32899 A4 1.90636 0.00086 0.00251 0.00733 0.00898 1.91534 A5 1.93842 -0.00218 0.00158 -0.00445 -0.00343 1.93499 A6 2.00579 0.00432 -0.00204 0.01533 0.01355 2.01934 A7 2.33883 -0.00213 0.00043 -0.01073 -0.01004 2.32879 A8 1.81237 0.00251 -0.00105 0.00680 0.00562 1.81799 A9 2.00549 -0.00219 -0.00285 -0.02044 -0.02329 1.98220 A10 1.76349 -0.00249 -0.00267 -0.01577 -0.01840 1.74510 A11 1.90854 -0.00054 -0.00215 -0.00434 -0.00631 1.90222 A12 1.91965 -0.00036 0.00223 0.00448 0.00676 1.92641 A13 2.40685 -0.00004 -0.00095 -0.00344 -0.00464 2.40221 A14 1.94146 -0.00113 -0.00358 -0.00422 -0.00796 1.93350 A15 1.87702 0.00160 0.00687 0.01680 0.02365 1.90067 A16 1.59495 0.00124 0.01037 0.01943 0.02987 1.62483 A17 1.81163 0.00234 -0.00553 0.01009 0.00426 1.81589 A18 2.02443 -0.00266 -0.00321 -0.01513 -0.01844 2.00599 A19 1.79952 -0.00326 -0.00263 -0.01869 -0.02133 1.77819 A20 1.89972 -0.00038 0.00281 -0.00833 -0.00539 1.89433 A21 1.90774 0.00074 -0.00336 0.00234 -0.00115 1.90660 A22 2.39302 0.00137 -0.00300 -0.00086 -0.00451 2.38851 A23 1.94498 -0.00163 0.00087 -0.00773 -0.00686 1.93812 A24 1.87609 0.00146 0.00830 0.01758 0.02594 1.90203 A25 1.57682 0.00100 0.01080 0.02247 0.03331 1.61012 A26 2.00178 0.00083 0.00044 -0.00112 -0.00063 2.00115 A27 2.19861 -0.00063 0.00178 0.00447 0.00464 2.20325 A28 2.07881 -0.00012 0.00033 0.00106 -0.00024 2.07857 A29 1.99103 0.00121 -0.00224 0.00551 0.00295 1.99398 A30 2.20061 -0.00051 0.00328 0.00161 0.00344 2.20404 A31 2.08866 -0.00063 0.00199 -0.00411 -0.00358 2.08509 A32 1.85974 -0.00067 0.00706 -0.01315 -0.00622 1.85352 A33 1.89658 -0.00119 0.00198 0.00133 0.00342 1.90000 A34 1.87481 0.00037 -0.00740 -0.00695 -0.01409 1.86072 A35 1.93691 0.00027 0.00203 0.00096 0.00196 1.93887 A36 1.93846 0.00013 -0.01193 -0.01093 -0.02349 1.91497 A37 1.92202 -0.00022 -0.00250 0.00782 0.00542 1.92744 A38 2.00705 -0.00163 -0.00555 -0.02261 -0.02849 1.97855 A39 1.91321 -0.00033 0.00469 0.01818 0.02186 1.93506 A40 1.95374 0.00046 -0.00413 -0.01722 -0.02218 1.93157 A41 1.73151 0.00308 0.00546 0.02057 0.02597 1.75747 A42 1.91645 -0.00071 0.00431 0.00041 0.00517 1.92162 A43 1.92236 -0.00054 -0.00022 0.00158 0.00022 1.92258 A44 1.98841 -0.00118 -0.01959 -0.04390 -0.06541 1.92300 A45 1.72084 0.00385 0.01216 0.02829 0.04053 1.76138 A46 1.99825 -0.00069 -0.00518 -0.01328 -0.02124 1.97700 A47 1.91154 -0.00016 0.00663 0.02254 0.02775 1.93929 A48 1.90131 -0.00063 0.01192 0.01397 0.02765 1.92896 A49 1.87201 -0.00083 0.00707 -0.01070 -0.00381 1.86820 A50 1.89074 -0.00078 0.00124 0.00550 0.00730 1.89804 A51 1.86174 0.00126 -0.00315 0.00294 -0.00002 1.86172 A52 1.93404 -0.00020 0.00469 -0.00112 0.00296 1.93700 A53 1.95328 -0.00093 -0.01335 -0.01719 -0.03105 1.92224 A54 1.41858 -0.00361 -0.01049 -0.02684 -0.03724 1.38134 A55 1.41216 -0.00331 -0.00709 -0.02198 -0.02921 1.38295 D1 -0.15865 0.00139 0.00628 0.05868 0.06507 -0.09358 D2 2.98776 0.00152 0.00808 0.05355 0.06181 3.04957 D3 0.10533 -0.00094 -0.00116 -0.04331 -0.04436 0.06097 D4 2.19797 0.00013 -0.01141 -0.04182 -0.05311 2.14487 D5 2.65843 0.00010 -0.01215 -0.05127 -0.06323 2.59520 D6 -1.96786 -0.00010 -0.00061 -0.03578 -0.03615 -2.00401 D7 -3.04231 -0.00109 -0.00341 -0.03682 -0.04025 -3.08255 D8 -0.94966 -0.00002 -0.01367 -0.03533 -0.04899 -0.99866 D9 -0.48920 -0.00005 -0.01440 -0.04478 -0.05912 -0.54832 D10 1.16769 -0.00025 -0.00286 -0.02928 -0.03204 1.13565 D11 0.14630 -0.00108 -0.00976 -0.04866 -0.05867 0.08763 D12 -2.97954 -0.00122 -0.00724 -0.05620 -0.06378 -3.04332 D13 -0.07609 0.00053 0.00889 0.02081 0.02965 -0.04645 D14 -2.17343 0.00048 0.00845 0.02199 0.03043 -2.14300 D15 -2.62008 0.00061 0.01286 0.03171 0.04454 -2.57554 D16 1.99756 0.00031 0.00308 0.01749 0.02042 2.01798 D17 3.04564 0.00079 0.00570 0.03066 0.03631 3.08195 D18 0.94831 0.00074 0.00526 0.03184 0.03709 0.98540 D19 0.50166 0.00087 0.00967 0.04157 0.05120 0.55286 D20 -1.16389 0.00057 -0.00010 0.02735 0.02708 -1.13681 D21 -0.01666 0.00018 -0.00445 0.01261 0.00831 -0.00835 D22 -2.18690 0.00155 0.00480 0.02336 0.02828 -2.15861 D23 -2.24026 0.00107 0.01333 0.03269 0.04583 -2.19443 D24 2.02516 0.00027 -0.00386 0.00486 0.00112 2.02628 D25 2.13788 -0.00111 -0.00727 -0.00527 -0.01248 2.12540 D26 -0.03236 0.00026 0.00198 0.00548 0.00749 -0.02487 D27 -0.08573 -0.00023 0.01051 0.01481 0.02505 -0.06068 D28 -2.10349 -0.00102 -0.00668 -0.01302 -0.01967 -2.12316 D29 2.15690 -0.00062 -0.01206 -0.00961 -0.02144 2.13545 D30 -0.01334 0.00075 -0.00281 0.00114 -0.00147 -0.01481 D31 -0.06671 0.00027 0.00572 0.01047 0.01608 -0.05063 D32 -2.08447 -0.00052 -0.01147 -0.01736 -0.02863 -2.11310 D33 -2.06757 -0.00007 0.00048 0.01588 0.01637 -2.05120 D34 2.04538 0.00131 0.00973 0.02663 0.03634 2.08172 D35 1.99201 0.00082 0.01826 0.03596 0.05390 2.04591 D36 -0.02575 0.00003 0.00107 0.00813 0.00919 -0.01656 D37 3.03096 0.00037 -0.00679 -0.00447 -0.01125 3.01970 D38 1.01560 0.00087 -0.00276 0.00975 0.00664 1.02224 D39 0.99389 -0.00118 -0.00521 -0.00320 -0.00819 0.98570 D40 -1.02146 -0.00069 -0.00117 0.01102 0.00970 -1.01176 D41 -1.12288 -0.00058 -0.00629 -0.01109 -0.01753 -1.14041 D42 -3.13824 -0.00009 -0.00226 0.00313 0.00037 -3.13787 D43 -2.98224 -0.00125 0.01258 -0.01406 -0.00156 -2.98379 D44 -0.97869 -0.00059 0.01304 -0.01335 0.00008 -0.97860 D45 -0.94249 0.00059 0.00065 -0.00910 -0.00857 -0.95106 D46 1.06105 0.00125 0.00112 -0.00839 -0.00693 1.05413 D47 1.17102 -0.00008 0.00474 -0.00654 -0.00179 1.16924 D48 -3.10861 0.00058 0.00520 -0.00583 -0.00015 -3.10876 D49 -0.00514 -0.00020 -0.00333 0.00318 -0.00023 -0.00537 D50 3.05402 0.00074 0.02257 0.04588 0.06867 3.12269 D51 -3.04949 -0.00109 -0.02448 -0.05045 -0.07519 -3.12468 D52 0.00967 -0.00015 0.00142 -0.00774 -0.00629 0.00338 D53 1.01887 -0.00017 0.00081 0.00326 0.00434 1.02321 D54 -1.00399 0.00051 -0.00251 0.00065 -0.00222 -1.00620 D55 -3.13411 0.00097 0.01309 0.02046 0.03386 -3.10025 D56 -2.21278 0.00062 0.02056 0.05315 0.07383 -2.13895 D57 2.04755 0.00130 0.01724 0.05054 0.06727 2.11482 D58 -0.08258 0.00176 0.03284 0.07034 0.10335 0.02077 D59 -1.01986 0.00051 0.00815 -0.00269 0.00540 -1.01446 D60 1.01011 -0.00102 0.01049 -0.01107 -0.00042 1.00969 D61 3.13213 -0.00046 -0.00814 -0.02840 -0.03676 3.09537 D62 2.19839 -0.00037 -0.01613 -0.04266 -0.05873 2.13966 D63 -2.05482 -0.00190 -0.01379 -0.05104 -0.06454 -2.11937 D64 0.06720 -0.00133 -0.03242 -0.06837 -0.10089 -0.03369 D65 1.05535 0.00022 -0.00640 -0.01681 -0.02307 1.03229 D66 -3.00111 -0.00068 -0.01936 -0.05225 -0.07093 -3.07204 D67 -0.83225 -0.00312 -0.01392 -0.05397 -0.06813 -0.90038 D68 -0.95022 0.00141 -0.01188 0.00151 -0.01027 -0.96048 D69 1.27651 0.00051 -0.02484 -0.03394 -0.05813 1.21838 D70 -2.83782 -0.00192 -0.01940 -0.03566 -0.05533 -2.89315 D71 -3.07127 0.00076 -0.00134 0.01141 0.00967 -3.06160 D72 -0.84454 -0.00014 -0.01430 -0.02404 -0.03820 -0.88274 D73 1.32432 -0.00257 -0.00886 -0.02576 -0.03539 1.28892 D74 -0.02035 0.00040 0.00746 0.00839 0.01554 -0.00482 D75 2.25255 -0.00205 -0.01959 -0.04621 -0.06376 2.18880 D76 -2.01960 -0.00105 -0.00531 -0.03066 -0.03581 -2.05541 D77 -2.27626 0.00240 0.02076 0.04619 0.06604 -2.21022 D78 -0.00336 -0.00005 -0.00629 -0.00841 -0.01325 -0.01660 D79 2.00768 0.00094 0.00800 0.00713 0.01470 2.02238 D80 1.98571 0.00143 0.01446 0.04136 0.05520 2.04091 D81 -2.02457 -0.00102 -0.01259 -0.01324 -0.02409 -2.04866 D82 -0.01353 -0.00003 0.00170 0.00230 0.00386 -0.00967 D83 2.02101 0.00106 0.00002 0.02311 0.02466 2.04566 D84 0.00816 -0.00003 -0.00122 -0.00165 -0.00259 0.00556 D85 -2.04143 -0.00179 -0.00071 0.00750 0.00758 -2.03385 D86 -1.03776 -0.00100 -0.00757 0.00112 -0.00636 -1.04412 D87 0.97252 -0.00170 -0.00035 -0.00713 -0.00724 0.96528 D88 3.09046 -0.00168 -0.00510 -0.01683 -0.02164 3.06882 D89 2.97778 0.00173 0.02642 0.07235 0.09865 3.07643 D90 -1.29513 0.00102 0.03364 0.06410 0.09777 -1.19736 D91 0.82281 0.00104 0.02889 0.05441 0.08337 0.90618 D92 0.83668 0.00316 0.00955 0.04619 0.05616 0.89284 D93 2.84695 0.00246 0.01677 0.03794 0.05529 2.90224 D94 -1.31829 0.00248 0.01201 0.02824 0.04089 -1.27741 D95 0.00812 -0.00003 -0.00118 -0.00162 -0.00254 0.00558 D96 -1.99957 -0.00115 -0.00805 -0.02394 -0.03316 -2.03273 D97 2.08589 0.00026 -0.01344 -0.03214 -0.04572 2.04016 D98 -0.01101 0.00002 0.00156 0.00219 0.00343 -0.00758 Item Value Threshold Converged? Maximum Force 0.014200 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.119467 0.001800 NO RMS Displacement 0.024785 0.001200 NO Predicted change in Energy=-4.306827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442548 0.155259 0.944471 2 8 0 -3.214584 1.317851 0.905039 3 6 0 -2.383707 2.437840 0.965539 4 6 0 -0.930592 2.031751 0.929660 5 6 0 -0.970165 0.484504 0.907084 6 8 0 -3.067386 -0.892077 0.998752 7 8 0 -2.951958 3.514419 1.046268 8 6 0 1.218056 0.548738 1.998766 9 6 0 1.237463 1.893358 2.027724 10 6 0 -0.122882 2.529159 2.140384 11 6 0 -0.760987 1.976616 3.424066 12 6 0 -0.775509 0.451479 3.397763 13 6 0 -0.153185 -0.060945 2.091450 14 1 0 -0.041694 3.651323 2.208585 15 1 0 -0.274022 2.350086 4.356773 16 1 0 -0.279254 0.045925 4.311454 17 1 0 -0.094361 -1.186631 2.105020 18 1 0 2.126128 2.528259 1.989800 19 1 0 2.089646 -0.109368 1.935888 20 1 0 -1.876435 0.249320 3.426531 21 1 0 -1.860407 2.194762 3.449492 22 1 0 -0.539432 0.084428 -0.048211 23 1 0 -0.462241 2.432201 -0.009554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396143 0.000000 3 C 2.283436 1.395848 0.000000 4 C 2.409865 2.393090 1.509218 0.000000 5 C 1.509209 2.394137 2.411854 1.547917 0.000000 6 O 1.220771 2.216806 3.399539 3.622075 2.510322 7 O 3.399091 2.216716 1.220020 2.509547 3.623157 8 C 3.829672 4.629911 4.196303 2.821171 2.446263 9 C 4.211521 4.627348 3.812817 2.434207 2.848565 10 C 3.527955 3.542876 2.549496 1.538072 2.533680 11 C 3.506192 3.577654 2.981661 2.500774 2.933488 12 C 2.980841 3.593517 3.528123 2.934765 2.498492 13 C 2.569725 3.561013 3.533670 2.516643 1.538730 14 H 4.425443 4.148681 2.915944 2.246955 3.547493 15 H 4.600389 4.650471 3.994865 3.503931 3.983135 16 H 4.003544 4.673074 4.620079 3.975459 3.501349 17 H 2.943047 4.177101 4.435799 3.526859 2.234899 18 H 5.253251 5.582562 4.625570 3.273218 3.864743 19 H 4.646904 5.588780 5.238390 3.836498 3.282310 20 H 2.547539 3.048003 3.332181 3.210303 2.687797 21 H 3.282315 3.012808 2.550089 2.690852 3.190823 22 H 2.147624 3.096201 3.157149 2.213889 1.121687 23 H 3.164845 3.107032 2.154732 1.123315 2.211727 6 7 8 9 10 6 O 0.000000 7 O 4.408263 0.000000 8 C 4.630441 5.204953 0.000000 9 C 5.229642 4.598081 1.345072 0.000000 10 C 4.655995 3.189279 2.395880 1.505813 0.000000 11 C 4.408063 3.580379 2.826116 2.439366 1.536334 12 C 3.579539 4.432614 2.437407 2.829855 2.514693 13 C 3.221387 4.659266 1.503531 2.399430 2.590744 14 H 5.591153 3.136776 3.355150 2.181604 1.127162 15 H 5.439743 4.414347 3.321348 2.813833 2.228742 16 H 4.430296 5.462164 2.800586 3.305883 3.302188 17 H 3.185823 5.602382 2.178355 3.356495 3.716068 18 H 6.297100 5.258301 2.177884 1.092824 2.254046 19 H 5.299607 6.272242 1.093949 2.178430 3.449482 20 H 2.935177 4.181300 3.421117 3.788916 3.150681 21 H 4.122075 2.951011 3.780335 3.421851 2.201040 22 H 2.905210 4.333937 2.737601 3.277055 3.307594 23 H 4.342152 2.912842 3.225551 2.707369 2.178715 11 12 13 14 15 11 C 0.000000 12 C 1.525433 0.000000 13 C 2.509371 1.535031 0.000000 14 H 2.190758 3.491652 3.715789 0.000000 15 H 1.116493 2.185383 3.310493 2.522282 0.000000 16 H 2.178782 1.116052 2.226148 4.180596 2.304613 17 H 3.491476 2.195120 1.127303 4.839349 4.196551 18 H 3.270606 3.835997 3.451026 2.451243 3.375652 19 H 3.833029 3.265079 2.248741 4.331255 4.182884 20 H 2.056157 1.119703 2.201885 4.052566 2.801124 21 H 1.121141 2.053951 3.138008 2.639912 1.834094 22 H 3.960578 3.473500 2.179098 4.250131 4.960598 23 H 3.476572 3.953632 3.274982 2.565786 4.371153 16 17 18 19 20 16 H 0.000000 17 H 2.534113 0.000000 18 H 4.163883 4.329463 0.000000 19 H 3.358439 2.441104 2.638430 0.000000 20 H 1.837238 2.642752 4.824756 4.252114 0.000000 21 H 2.803662 4.044792 4.258448 4.816941 1.945643 22 H 4.367591 2.539701 4.151025 3.299432 3.726742 23 H 4.939525 4.207458 3.272048 4.093463 4.309478 21 22 23 21 H 0.000000 22 H 4.293299 0.000000 23 H 3.738482 2.349360 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 -1.429555 -1.136391 -0.201166 2 8 0 -2.179315 0.009991 0.068805 3 6 0 -1.417220 1.147010 -0.204676 4 6 0 -0.088706 0.770068 -0.813530 5 6 0 -0.100066 -0.777799 -0.818891 6 8 0 -1.958643 -2.195636 0.096065 7 8 0 -1.930433 2.212537 0.094846 8 6 0 2.339621 -0.660099 -0.683702 9 6 0 2.339441 0.684836 -0.664531 10 6 0 1.121467 1.293962 -0.021897 11 6 0 1.056424 0.739569 1.409445 12 6 0 1.066097 -0.785719 1.390740 13 6 0 1.131025 -1.296548 -0.055344 14 1 0 1.198418 2.418076 0.008776 15 1 0 1.864752 1.130712 2.072898 16 1 0 1.892489 -1.173386 2.032894 17 1 0 1.215066 -2.420660 -0.066424 18 1 0 3.126218 1.337215 -1.051376 19 1 0 3.129174 -1.300973 -1.086954 20 1 0 0.071372 -1.009824 1.853379 21 1 0 0.052548 0.935669 1.868504 22 1 0 -0.074395 -1.177195 -1.866748 23 1 0 -0.039677 1.171902 -1.861367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993650 0.8966113 0.6717034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.1343714571 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=895364. SCF Done: E(RAM1) = -0.151490245803 A.U. after 17 cycles Convg = 0.6617D-08 -V/T = 0.9968 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 0.000398742 -0.004587971 0.002503373 2 8 -0.003910379 -0.000319637 0.001266903 3 6 0.000930626 0.002733670 0.002166846 4 6 0.003119043 0.007311708 0.000196081 5 6 0.006017327 -0.002999576 0.002696845 6 8 0.001169463 0.001390291 -0.001408541 7 8 0.000224794 0.000012812 -0.001730773 8 6 0.001827213 0.002064322 -0.001338980 9 6 0.000046585 -0.002521523 -0.001059157 10 6 0.003660159 0.001349703 0.010273564 11 6 -0.004521275 -0.004207920 -0.003454328 12 6 -0.002076370 0.005941423 -0.002516575 13 6 -0.000311679 -0.005731373 0.008478863 14 1 -0.004406627 -0.005851885 -0.005378743 15 1 0.001375982 0.003674215 -0.004737916 16 1 0.000854611 -0.004447057 -0.004411480 17 1 -0.003852614 0.005815217 -0.003610132 18 1 0.000367075 -0.000282802 -0.000065231 19 1 0.000144140 0.000812052 -0.000175606 20 1 -0.000347336 -0.019348134 0.000855064 21 1 0.000380233 0.019223634 0.001303327 22 1 -0.000161255 -0.000107997 -0.000338973 23 1 -0.000928456 0.000076830 0.000485568 ------------------------------------------------------------------- Cartesian Forces: Max 0.019348134 RMS 0.004648395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013929410 RMS 0.001612317 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.88D-03 DEPred=-4.31D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.0454D+00 1.4203D+00 Trust test= 1.13D+00 RLast= 4.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00950 0.01066 0.01517 0.01583 Eigenvalues --- 0.01978 0.02010 0.02266 0.02492 0.03725 Eigenvalues --- 0.03784 0.03946 0.04397 0.04540 0.04750 Eigenvalues --- 0.05428 0.05876 0.06091 0.06263 0.06793 Eigenvalues --- 0.07085 0.07201 0.07734 0.08012 0.08189 Eigenvalues --- 0.08845 0.09453 0.09918 0.10420 0.11352 Eigenvalues --- 0.12818 0.14335 0.15995 0.16174 0.17374 Eigenvalues --- 0.20562 0.20810 0.22624 0.23447 0.24321 Eigenvalues --- 0.25006 0.25761 0.27553 0.27958 0.28509 Eigenvalues --- 0.29679 0.30227 0.30798 0.31295 0.32456 Eigenvalues --- 0.33081 0.33691 0.33703 0.35423 0.36860 Eigenvalues --- 0.37246 0.37708 0.42598 0.45712 0.53341 Eigenvalues --- 0.66533 1.02851 1.10663 RFO step: Lambda=-3.59975645D-03 EMin= 6.47709330D-03 Quartic linear search produced a step of 0.42506. Iteration 1 RMS(Cart)= 0.01867088 RMS(Int)= 0.00059929 Iteration 2 RMS(Cart)= 0.00052904 RMS(Int)= 0.00036858 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00036858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00308 0.00184 -0.00328 -0.00150 2.63683 R2 2.85199 0.00047 0.00396 0.00412 0.00806 2.86005 R3 2.30692 -0.00185 -0.00067 -0.00268 -0.00335 2.30358 R4 2.63777 0.00341 0.00209 -0.00297 -0.00090 2.63687 R5 2.85201 0.00089 -0.00103 0.00853 0.00755 2.85956 R6 2.30550 -0.00021 0.00011 -0.00117 -0.00107 2.30444 R7 2.92514 0.00157 -0.00322 0.00150 -0.00195 2.92319 R8 2.90654 -0.00118 -0.00629 0.01468 0.00845 2.91499 R9 4.24613 -0.00496 0.01772 -0.01526 0.00230 4.24843 R10 2.12276 -0.00077 -0.00724 0.00207 -0.00518 2.11758 R11 2.90778 -0.00161 -0.00855 0.00342 -0.00513 2.90265 R12 4.22335 -0.00409 0.01260 -0.02006 -0.00756 4.21579 R13 2.11968 0.00027 -0.00851 0.00391 -0.00460 2.11508 R14 2.54182 -0.00162 -0.00074 -0.00087 -0.00166 2.54016 R15 2.84126 0.00216 -0.00574 0.00675 0.00103 2.84229 R16 2.06726 -0.00036 0.00006 -0.00115 -0.00110 2.06617 R17 2.84558 0.00120 -0.00311 0.00492 0.00176 2.84733 R18 2.06514 0.00014 -0.00102 0.00041 -0.00061 2.06453 R19 2.90325 -0.00141 -0.00189 -0.00013 -0.00148 2.90177 R20 2.13003 -0.00242 0.00296 0.00409 0.00717 2.13719 R21 4.21171 -0.00343 -0.01855 -0.05305 -0.07216 4.13955 R22 2.88265 0.00480 -0.00498 0.01130 0.00739 2.89004 R23 2.10987 0.00053 -0.00110 0.00161 0.00093 2.11080 R24 2.11865 0.00082 -0.00754 0.00254 -0.00485 2.11380 R25 2.90079 -0.00150 -0.00758 0.00039 -0.00624 2.89455 R26 2.10903 0.00089 -0.00131 0.00365 0.00301 2.11204 R27 2.11593 0.00121 -0.01042 0.00349 -0.00675 2.10918 R28 4.20681 -0.00324 -0.01975 -0.05127 -0.07192 4.13489 R29 2.13029 -0.00305 0.00783 0.00062 0.00850 2.13880 R30 3.67673 0.01393 0.05119 0.07369 0.12412 3.80086 A1 1.93598 0.00005 -0.00295 0.00735 0.00369 1.93967 A2 2.01821 0.00030 0.00500 -0.00315 0.00190 2.02011 A3 2.32899 -0.00035 -0.00205 -0.00426 -0.00624 2.32275 A4 1.91534 -0.00060 0.00381 -0.00405 -0.00097 1.91437 A5 1.93499 -0.00031 -0.00146 0.00471 0.00278 1.93777 A6 2.01934 0.00034 0.00576 -0.00296 0.00293 2.02227 A7 2.32879 -0.00003 -0.00427 -0.00155 -0.00568 2.32311 A8 1.81799 0.00051 0.00239 -0.00255 -0.00041 1.81758 A9 1.98220 -0.00039 -0.00990 -0.00576 -0.01566 1.96654 A10 1.74510 -0.00034 -0.00782 -0.00541 -0.01316 1.73194 A11 1.90222 0.00004 -0.00268 -0.00050 -0.00298 1.89924 A12 1.92641 -0.00067 0.00287 -0.00676 -0.00389 1.92252 A13 2.40221 -0.00031 -0.00197 0.00152 -0.00055 2.40167 A14 1.93350 -0.00016 -0.00338 -0.00009 -0.00354 1.92995 A15 1.90067 0.00065 0.01005 0.01480 0.02482 1.92548 A16 1.62483 0.00027 0.01270 0.00680 0.01945 1.64428 A17 1.81589 0.00039 0.00181 -0.00317 -0.00147 1.81441 A18 2.00599 -0.00122 -0.00784 -0.01633 -0.02408 1.98191 A19 1.77819 -0.00103 -0.00907 -0.01844 -0.02735 1.75084 A20 1.89433 0.00017 -0.00229 0.00013 -0.00198 1.89236 A21 1.90660 0.00100 -0.00049 0.00756 0.00699 1.91359 A22 2.38851 0.00080 -0.00192 0.01439 0.01215 2.40066 A23 1.93812 -0.00058 -0.00291 -0.00238 -0.00557 1.93255 A24 1.90203 0.00021 0.01103 0.01329 0.02431 1.92634 A25 1.61012 0.00018 0.01416 0.00808 0.02208 1.63221 A26 2.00115 0.00003 -0.00027 -0.00093 -0.00126 1.99990 A27 2.20325 -0.00078 0.00197 -0.00331 -0.00219 2.20107 A28 2.07857 0.00075 -0.00010 0.00443 0.00348 2.08206 A29 1.99398 0.00065 0.00125 0.00313 0.00432 1.99831 A30 2.20404 -0.00078 0.00146 -0.00335 -0.00261 2.20143 A31 2.08509 0.00014 -0.00152 0.00033 -0.00191 2.08318 A32 1.85352 -0.00041 -0.00264 -0.00251 -0.00524 1.84828 A33 1.90000 -0.00069 0.00145 -0.00815 -0.00649 1.89351 A34 1.86072 0.00134 -0.00599 0.01108 0.00527 1.86599 A35 1.93887 0.00069 0.00083 0.01650 0.01711 1.95598 A36 1.91497 0.00072 -0.00999 0.00829 -0.00224 1.91273 A37 1.92744 -0.00031 0.00230 -0.00088 0.00125 1.92868 A38 1.97855 -0.00194 -0.01211 -0.04058 -0.05257 1.92598 A39 1.93506 -0.00022 0.00929 0.01293 0.02124 1.95631 A40 1.93157 0.00149 -0.00943 0.02568 0.01544 1.94701 A41 1.75747 0.00217 0.01104 0.01554 0.02642 1.78389 A42 1.92162 -0.00071 0.00220 -0.00548 -0.00338 1.91825 A43 1.92258 -0.00052 0.00009 0.00024 -0.00024 1.92234 A44 1.92300 0.00199 -0.02781 0.03094 0.00168 1.92468 A45 1.76138 0.00204 0.01723 0.01393 0.03110 1.79248 A46 1.97700 -0.00195 -0.00903 -0.04076 -0.05048 1.92652 A47 1.93929 -0.00020 0.01180 0.00935 0.01997 1.95926 A48 1.92896 -0.00088 0.01175 -0.00656 0.00575 1.93471 A49 1.86820 -0.00104 -0.00162 -0.00785 -0.00954 1.85866 A50 1.89804 -0.00090 0.00310 -0.00628 -0.00281 1.89523 A51 1.86172 0.00142 -0.00001 0.01067 0.01085 1.87257 A52 1.93700 0.00041 0.00126 0.01504 0.01605 1.95305 A53 1.92224 0.00037 -0.01320 0.00678 -0.00684 1.91540 A54 1.38134 -0.00216 -0.01583 -0.01433 -0.03002 1.35132 A55 1.38295 -0.00205 -0.01242 -0.01511 -0.02747 1.35548 D1 -0.09358 0.00043 0.02766 0.02326 0.05099 -0.04259 D2 3.04957 0.00088 0.02627 0.05653 0.08313 3.13270 D3 0.06097 -0.00026 -0.01886 -0.01506 -0.03398 0.02699 D4 2.14487 0.00057 -0.02257 -0.01686 -0.03936 2.10551 D5 2.59520 0.00027 -0.02688 -0.01287 -0.03945 2.55575 D6 -2.00401 0.00013 -0.01537 -0.01075 -0.02590 -2.02991 D7 -3.08255 -0.00081 -0.01711 -0.05637 -0.07361 3.12702 D8 -0.99866 0.00001 -0.02083 -0.05817 -0.07898 -1.07764 D9 -0.54832 -0.00029 -0.02513 -0.05418 -0.07908 -0.62740 D10 1.13565 -0.00042 -0.01362 -0.05206 -0.06553 1.07012 D11 0.08763 -0.00042 -0.02494 -0.02188 -0.04692 0.04071 D12 -3.04332 -0.00054 -0.02711 -0.03825 -0.06564 -3.10896 D13 -0.04645 0.00019 0.01260 0.01141 0.02400 -0.02244 D14 -2.14300 0.00089 0.01293 0.02445 0.03734 -2.10566 D15 -2.57554 0.00046 0.01893 0.01497 0.03381 -2.54174 D16 2.01798 0.00029 0.00868 0.00972 0.01829 2.03627 D17 3.08195 0.00034 0.01543 0.03172 0.04716 3.12911 D18 0.98540 0.00104 0.01577 0.04477 0.06050 1.04589 D19 0.55286 0.00062 0.02176 0.03528 0.05696 0.60982 D20 -1.13681 0.00044 0.01151 0.03004 0.04145 -1.09536 D21 -0.00835 0.00004 0.00353 0.00219 0.00575 -0.00260 D22 -2.15861 0.00074 0.01202 0.01937 0.03141 -2.12721 D23 -2.19443 0.00049 0.01948 0.02494 0.04455 -2.14988 D24 2.02628 0.00019 0.00048 -0.00054 0.00003 2.02631 D25 2.12540 -0.00047 -0.00531 -0.00981 -0.01512 2.11027 D26 -0.02487 0.00022 0.00318 0.00737 0.01053 -0.01434 D27 -0.06068 -0.00003 0.01065 0.01294 0.02368 -0.03701 D28 -2.12316 -0.00033 -0.00836 -0.01254 -0.02085 -2.14401 D29 2.13545 -0.00012 -0.00912 -0.00973 -0.01883 2.11662 D30 -0.01481 0.00057 -0.00063 0.00745 0.00683 -0.00799 D31 -0.05063 0.00032 0.00684 0.01302 0.01997 -0.03065 D32 -2.11310 0.00002 -0.01217 -0.01246 -0.02455 -2.13765 D33 -2.05120 -0.00021 0.00696 0.00423 0.01115 -2.04005 D34 2.08172 0.00048 0.01545 0.02141 0.03680 2.11852 D35 2.04591 0.00023 0.02291 0.02699 0.04995 2.09586 D36 -0.01656 -0.00006 0.00390 0.00150 0.00542 -0.01114 D37 3.01970 -0.00018 -0.00478 -0.01540 -0.02007 2.99964 D38 1.02224 -0.00121 0.00282 -0.02309 -0.02047 1.00177 D39 0.98570 -0.00013 -0.00348 -0.00399 -0.00727 0.97843 D40 -1.01176 -0.00115 0.00412 -0.01168 -0.00768 -1.01944 D41 -1.14041 0.00007 -0.00745 -0.00920 -0.01666 -1.15707 D42 -3.13787 -0.00095 0.00016 -0.01690 -0.01707 3.12824 D43 -2.98379 -0.00043 -0.00066 0.00160 0.00087 -2.98292 D44 -0.97860 0.00025 0.00004 0.00689 0.00721 -0.97139 D45 -0.95106 0.00000 -0.00364 -0.00732 -0.01105 -0.96211 D46 1.05413 0.00068 -0.00294 -0.00203 -0.00471 1.04942 D47 1.16924 0.00003 -0.00076 0.00266 0.00203 1.17127 D48 -3.10876 0.00071 -0.00006 0.00795 0.00838 -3.10038 D49 -0.00537 -0.00011 -0.00010 -0.00065 -0.00081 -0.00618 D50 3.12269 0.00006 0.02919 0.00882 0.03809 -3.12241 D51 -3.12468 -0.00024 -0.03196 -0.01103 -0.04309 3.11542 D52 0.00338 -0.00007 -0.00267 -0.00156 -0.00419 -0.00081 D53 1.02321 -0.00015 0.00185 0.00270 0.00467 1.02788 D54 -1.00620 0.00069 -0.00094 0.00853 0.00730 -0.99890 D55 -3.10025 -0.00086 0.01439 -0.01478 -0.00054 -3.10079 D56 -2.13895 -0.00005 0.03138 0.01218 0.04377 -2.09519 D57 2.11482 0.00079 0.02859 0.01801 0.04640 2.16122 D58 0.02077 -0.00076 0.04393 -0.00530 0.03856 0.05933 D59 -1.01446 -0.00034 0.00229 -0.00256 -0.00031 -1.01478 D60 1.00969 -0.00069 -0.00018 -0.00787 -0.00777 1.00192 D61 3.09537 0.00138 -0.01562 0.01818 0.00264 3.09801 D62 2.13966 -0.00049 -0.02496 -0.01129 -0.03635 2.10331 D63 -2.11937 -0.00084 -0.02744 -0.01660 -0.04380 -2.16317 D64 -0.03369 0.00124 -0.04288 0.00946 -0.03340 -0.06709 D65 1.03229 0.00100 -0.00980 0.00912 -0.00061 1.03167 D66 -3.07204 0.00127 -0.03015 0.01184 -0.01780 -3.08984 D67 -0.90038 -0.00131 -0.02896 -0.01606 -0.04530 -0.94568 D68 -0.96048 0.00112 -0.00436 0.01031 0.00593 -0.95456 D69 1.21838 0.00139 -0.02471 0.01303 -0.01126 1.20711 D70 -2.89315 -0.00119 -0.02352 -0.01487 -0.03877 -2.93191 D71 -3.06160 -0.00089 0.00411 -0.02062 -0.01656 -3.07816 D72 -0.88274 -0.00062 -0.01624 -0.01790 -0.03374 -0.91648 D73 1.28892 -0.00321 -0.01504 -0.04580 -0.06125 1.22767 D74 -0.00482 -0.00008 0.00660 -0.00206 0.00441 -0.00041 D75 2.18880 -0.00153 -0.02710 -0.03205 -0.05868 2.13012 D76 -2.05541 -0.00069 -0.01522 -0.01999 -0.03504 -2.09045 D77 -2.21022 0.00157 0.02807 0.03234 0.06030 -2.14992 D78 -0.01660 0.00012 -0.00563 0.00235 -0.00279 -0.01939 D79 2.02238 0.00095 0.00625 0.01441 0.02085 2.04323 D80 2.04091 0.00067 0.02346 0.02036 0.04350 2.08441 D81 -2.04866 -0.00078 -0.01024 -0.00964 -0.01959 -2.06824 D82 -0.00967 0.00006 0.00164 0.00242 0.00405 -0.00563 D83 2.04566 0.00065 0.01048 0.01087 0.02276 2.06842 D84 0.00556 -0.00005 -0.00110 -0.00150 -0.00245 0.00312 D85 -2.03385 -0.00255 0.00322 -0.03637 -0.03238 -2.06623 D86 -1.04412 -0.00011 -0.00270 0.00037 -0.00228 -1.04639 D87 0.96528 -0.00102 -0.00308 -0.00634 -0.00921 0.95608 D88 3.06882 0.00054 -0.00920 0.02202 0.01287 3.08169 D89 3.07643 -0.00090 0.04193 -0.01058 0.03092 3.10735 D90 -1.19736 -0.00181 0.04156 -0.01729 0.02400 -1.17337 D91 0.90618 -0.00025 0.03544 0.01108 0.04607 0.95225 D92 0.89284 0.00195 0.02387 0.02230 0.04652 0.93936 D93 2.90224 0.00103 0.02350 0.01558 0.03959 2.94183 D94 -1.27741 0.00259 0.01738 0.04395 0.06167 -1.21574 D95 0.00558 -0.00005 -0.00108 -0.00150 -0.00244 0.00313 D96 -2.03273 -0.00045 -0.01409 -0.01301 -0.02835 -2.06108 D97 2.04016 0.00292 -0.01944 0.03833 0.01850 2.05866 D98 -0.00758 0.00006 0.00146 0.00202 0.00331 -0.00428 Item Value Threshold Converged? Maximum Force 0.013929 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.112961 0.001800 NO RMS Displacement 0.018627 0.001200 NO Predicted change in Energy=-2.429794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427498 0.152303 0.955405 2 8 0 -3.206320 1.310039 0.964816 3 6 0 -2.378565 2.433253 0.981467 4 6 0 -0.920085 2.033728 0.926381 5 6 0 -0.952393 0.487312 0.906096 6 8 0 -3.043030 -0.899864 0.950335 7 8 0 -2.945993 3.511699 1.026784 8 6 0 1.215963 0.544347 2.014409 9 6 0 1.237552 1.888067 2.042840 10 6 0 -0.120357 2.532595 2.147452 11 6 0 -0.779779 1.981124 3.419834 12 6 0 -0.801620 0.452181 3.392370 13 6 0 -0.158030 -0.061400 2.100771 14 1 0 -0.051865 3.659526 2.213724 15 1 0 -0.256209 2.367829 4.327575 16 1 0 -0.267176 0.041122 4.283732 17 1 0 -0.120573 -1.192485 2.115755 18 1 0 2.126437 2.519644 1.975344 19 1 0 2.085017 -0.112211 1.918856 20 1 0 -1.892509 0.221409 3.441900 21 1 0 -1.868517 2.232365 3.472096 22 1 0 -0.532439 0.094892 -0.054306 23 1 0 -0.472068 2.430780 -0.020888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395351 0.000000 3 C 2.281623 1.395373 0.000000 4 C 2.410995 2.398348 1.513214 0.000000 5 C 1.513472 2.400107 2.413780 1.546887 0.000000 6 O 1.219000 2.215975 3.398846 3.621248 2.509378 7 O 3.399922 2.217863 1.219457 2.509737 3.624352 8 C 3.814446 4.609177 4.189936 2.822191 2.435852 9 C 4.198569 4.609148 3.807891 2.433740 2.837280 10 C 3.522735 3.523697 2.543401 1.542545 2.533068 11 C 3.483242 3.516471 2.950622 2.497951 2.929189 12 C 2.944861 3.522998 3.496262 2.931966 2.491089 13 C 2.551081 3.530341 3.522344 2.519818 1.536016 14 H 4.419006 4.126797 2.904434 2.248172 3.547364 15 H 4.581984 4.596762 3.962967 3.481447 3.965796 16 H 3.969523 4.611282 4.591863 3.958355 3.475203 17 H 2.911489 4.136317 4.419401 3.530196 2.230900 18 H 5.232868 5.560810 4.614141 3.258486 3.840945 19 H 4.621796 5.561585 5.223184 3.823703 3.257448 20 H 2.544336 3.007850 3.343984 3.249299 2.717503 21 H 3.312529 2.987784 2.550242 2.723902 3.235561 22 H 2.148037 3.108831 3.154194 2.207058 1.119253 23 H 3.157263 3.115094 2.153939 1.120575 2.206146 6 7 8 9 10 6 O 0.000000 7 O 4.413292 0.000000 8 C 4.621366 5.206003 0.000000 9 C 5.223937 4.601152 1.344195 0.000000 10 C 4.664428 3.193550 2.399288 1.506743 0.000000 11 C 4.418238 3.572371 2.832408 2.444258 1.535550 12 C 3.579872 4.422102 2.444977 2.835705 2.518345 13 C 3.217103 4.657598 1.504076 2.398214 2.594689 14 H 5.597434 3.131558 3.369193 2.197695 1.130954 15 H 5.463510 4.408922 3.292889 2.771553 2.190557 16 H 4.438734 5.461563 2.757312 3.270629 3.285223 17 H 3.159840 5.594480 2.193897 3.367436 3.725215 18 H 6.282283 5.254853 2.175383 1.092503 2.253413 19 H 5.277812 6.264150 1.093368 2.175933 3.451221 20 H 2.964600 4.215284 3.435785 3.812138 3.187115 21 H 4.189227 2.962634 3.806347 3.436419 2.213794 22 H 2.881304 4.320714 2.745633 3.278165 3.310580 23 H 4.318137 2.895913 3.248155 2.734284 2.199037 11 12 13 14 15 11 C 0.000000 12 C 1.529345 0.000000 13 C 2.509662 1.531731 0.000000 14 H 2.191254 3.498343 3.724154 0.000000 15 H 1.116987 2.200406 3.296885 2.485680 0.000000 16 H 2.184648 1.117643 2.188092 4.174223 2.327145 17 H 3.493847 2.190547 1.131804 4.853487 4.193611 18 H 3.289779 3.854333 3.449103 2.470051 3.351573 19 H 3.852537 3.289750 2.250986 4.345022 4.175388 20 H 2.082127 1.116131 2.210661 4.088647 2.840601 21 H 1.118573 2.076940 3.172957 2.630687 1.830227 22 H 3.960896 3.475585 2.192935 4.252238 4.944029 23 H 3.483596 3.959013 3.288011 2.584546 4.354272 16 17 18 19 20 16 H 0.000000 17 H 2.498680 0.000000 18 H 4.147422 4.341506 0.000000 19 H 3.339006 2.463816 2.632788 0.000000 20 H 1.839264 2.626311 4.856397 4.272198 0.000000 21 H 2.832771 4.077323 4.275798 4.851806 2.011326 22 H 4.346474 2.556588 4.131407 3.284408 3.753565 23 H 4.927697 4.221000 3.277967 4.094886 4.346248 21 22 23 21 H 0.000000 22 H 4.334675 0.000000 23 H 3.767012 2.336906 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 -1.417443 -1.135807 -0.190126 2 8 0 -2.151510 0.009787 0.119329 3 6 0 -1.407337 1.145766 -0.201332 4 6 0 -0.082514 0.768059 -0.827428 5 6 0 -0.089605 -0.778805 -0.822576 6 8 0 -1.963632 -2.197315 0.056532 7 8 0 -1.931567 2.215860 0.057814 8 6 0 2.338841 -0.672604 -0.665271 9 6 0 2.343333 0.671558 -0.656998 10 6 0 1.125603 1.296470 -0.027002 11 6 0 1.035477 0.752980 1.406319 12 6 0 1.034802 -0.776353 1.400311 13 6 0 1.123857 -1.298199 -0.037029 14 1 0 1.192435 2.425150 -0.001092 15 1 0 1.868152 1.160550 2.029375 16 1 0 1.886755 -1.166436 2.009521 17 1 0 1.186561 -2.428245 -0.030324 18 1 0 3.120000 1.315759 -1.075754 19 1 0 3.111677 -1.316959 -1.093037 20 1 0 0.057664 -1.023209 1.879905 21 1 0 0.051856 0.988104 1.884244 22 1 0 -0.076970 -1.178272 -1.868039 23 1 0 -0.054538 1.158508 -1.877407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970018 0.9026070 0.6744904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.4377516553 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=895364. SCF Done: E(RAM1) = -0.154555755519 A.U. after 12 cycles Convg = 0.8085D-08 -V/T = 0.9967 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 0.003520357 -0.001814386 -0.001799745 2 8 -0.003266105 0.000307553 0.001081920 3 6 0.003344476 0.001853341 0.000245274 4 6 0.000056438 0.007194557 0.003818443 5 6 -0.000987308 -0.002366871 0.002687946 6 8 -0.001058800 -0.001910263 0.000601703 7 8 -0.000666700 0.000779786 -0.000500621 8 6 0.000541636 0.000513066 -0.001938582 9 6 -0.001129534 0.000440775 -0.002359977 10 6 0.000442157 0.000627528 0.004641806 11 6 -0.000331581 -0.004991416 -0.001977936 12 6 0.004543452 0.008771117 0.001089131 13 6 -0.000421746 -0.007633405 0.004220640 14 1 -0.002816022 -0.008707510 -0.005396095 15 1 -0.000322749 0.000711794 -0.001548103 16 1 -0.001651258 -0.002542566 -0.001590515 17 1 -0.002018240 0.008556808 -0.003718379 18 1 0.000703753 0.000007579 0.001107675 19 1 0.000358334 0.000291860 0.001189127 20 1 -0.000864087 -0.016096980 -0.000093501 21 1 0.000214115 0.016121783 -0.000260934 22 1 0.001150504 -0.001474889 -0.000312927 23 1 0.000658909 0.001360742 0.000813650 ------------------------------------------------------------------- Cartesian Forces: Max 0.016121783 RMS 0.004025413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010798004 RMS 0.001369962 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.07D-03 DEPred=-2.43D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D+00 1.1931D+00 Trust test= 1.26D+00 RLast= 3.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.00850 0.01053 0.01483 0.01674 Eigenvalues --- 0.01847 0.02010 0.02266 0.02418 0.03709 Eigenvalues --- 0.03810 0.03988 0.04330 0.04697 0.04831 Eigenvalues --- 0.05302 0.05732 0.05792 0.06140 0.06838 Eigenvalues --- 0.07008 0.07124 0.07729 0.08037 0.08225 Eigenvalues --- 0.08769 0.09486 0.09830 0.10569 0.11174 Eigenvalues --- 0.12210 0.14179 0.15992 0.16064 0.17341 Eigenvalues --- 0.20732 0.21092 0.23101 0.23774 0.24196 Eigenvalues --- 0.24998 0.25775 0.26822 0.28122 0.28520 Eigenvalues --- 0.29762 0.30241 0.30780 0.31266 0.32272 Eigenvalues --- 0.32608 0.33647 0.33693 0.33921 0.36438 Eigenvalues --- 0.37195 0.37323 0.42507 0.45752 0.53289 Eigenvalues --- 0.66297 1.03024 1.11041 RFO step: Lambda=-2.25287512D-03 EMin= 7.14745731D-03 Quartic linear search produced a step of 0.59179. Iteration 1 RMS(Cart)= 0.01658651 RMS(Int)= 0.00052794 Iteration 2 RMS(Cart)= 0.00045127 RMS(Int)= 0.00028170 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00319 -0.00089 0.00724 0.00629 2.64312 R2 2.86005 -0.00075 0.00477 -0.00224 0.00252 2.86256 R3 2.30358 0.00218 -0.00198 0.00224 0.00026 2.30384 R4 2.63687 0.00306 -0.00053 0.00615 0.00558 2.64246 R5 2.85956 -0.00085 0.00447 -0.00045 0.00405 2.86361 R6 2.30444 0.00098 -0.00063 0.00058 -0.00005 2.30438 R7 2.92319 0.00222 -0.00115 0.00631 0.00504 2.92823 R8 2.91499 -0.00130 0.00500 0.00365 0.00868 2.92367 R9 4.24843 -0.00611 0.00136 -0.01125 -0.00997 4.23846 R10 2.11758 0.00006 -0.00306 -0.00199 -0.00506 2.11252 R11 2.90265 0.00052 -0.00304 0.00589 0.00283 2.90548 R12 4.21579 -0.00418 -0.00447 -0.01806 -0.02258 4.19321 R13 2.11508 0.00122 -0.00272 0.00209 -0.00063 2.11445 R14 2.54016 -0.00066 -0.00098 -0.00109 -0.00207 2.53809 R15 2.84229 0.00064 0.00061 0.00291 0.00352 2.84581 R16 2.06617 0.00001 -0.00065 0.00042 -0.00023 2.06594 R17 2.84733 -0.00048 0.00104 -0.00225 -0.00121 2.84612 R18 2.06453 0.00051 -0.00036 0.00209 0.00174 2.06627 R19 2.90177 -0.00168 -0.00088 -0.01059 -0.01098 2.89079 R20 2.13719 -0.00427 0.00424 -0.01039 -0.00609 2.13110 R21 4.13955 -0.00129 -0.04270 -0.01552 -0.05870 4.08086 R22 2.89004 0.00048 0.00438 -0.01520 -0.01004 2.88001 R23 2.11080 -0.00019 0.00055 -0.00261 -0.00171 2.10909 R24 2.11380 0.00108 -0.00287 -0.00166 -0.00437 2.10943 R25 2.89455 -0.00050 -0.00369 -0.00444 -0.00764 2.88691 R26 2.11204 -0.00050 0.00178 -0.00414 -0.00199 2.11005 R27 2.10918 0.00183 -0.00400 0.00143 -0.00242 2.10676 R28 4.13489 -0.00083 -0.04256 -0.01249 -0.05555 4.07935 R29 2.13880 -0.00522 0.00503 -0.01437 -0.00930 2.12950 R30 3.80086 0.01080 0.07345 0.08473 0.15757 3.95843 A1 1.93967 -0.00060 0.00219 -0.00227 -0.00139 1.93829 A2 2.02011 0.00034 0.00112 0.00340 0.00432 2.02442 A3 2.32275 0.00028 -0.00369 0.00150 -0.00241 2.32035 A4 1.91437 -0.00015 -0.00057 0.00228 0.00055 1.91493 A5 1.93777 -0.00035 0.00165 -0.00112 -0.00020 1.93757 A6 2.02227 -0.00008 0.00173 0.00014 0.00216 2.02443 A7 2.32311 0.00043 -0.00336 0.00103 -0.00205 2.32106 A8 1.81758 0.00042 -0.00024 0.00020 -0.00048 1.81710 A9 1.96654 0.00009 -0.00927 -0.00312 -0.01237 1.95417 A10 1.73194 0.00021 -0.00779 -0.00043 -0.00808 1.72385 A11 1.89924 -0.00012 -0.00177 0.00214 0.00057 1.89982 A12 1.92252 -0.00062 -0.00230 -0.00545 -0.00776 1.91476 A13 2.40167 -0.00063 -0.00032 -0.00552 -0.00586 2.39581 A14 1.92995 0.00054 -0.00210 0.00702 0.00494 1.93490 A15 1.92548 -0.00026 0.01469 -0.00044 0.01423 1.93972 A16 1.64428 -0.00044 0.01151 -0.00248 0.00898 1.65326 A17 1.81441 0.00068 -0.00087 0.00297 0.00185 1.81627 A18 1.98191 -0.00022 -0.01425 -0.00290 -0.01694 1.96497 A19 1.75084 0.00006 -0.01618 -0.00646 -0.02241 1.72843 A20 1.89236 -0.00020 -0.00117 -0.00095 -0.00195 1.89040 A21 1.91359 -0.00024 0.00414 -0.00335 0.00074 1.91433 A22 2.40066 -0.00092 0.00719 -0.00247 0.00444 2.40510 A23 1.93255 0.00047 -0.00330 0.00660 0.00311 1.93566 A24 1.92634 -0.00041 0.01439 -0.00178 0.01251 1.93884 A25 1.63221 -0.00014 0.01307 -0.00057 0.01232 1.64453 A26 1.99990 -0.00025 -0.00074 -0.00319 -0.00399 1.99591 A27 2.20107 -0.00031 -0.00129 -0.00008 -0.00158 2.19949 A28 2.08206 0.00057 0.00206 0.00363 0.00549 2.08754 A29 1.99831 0.00033 0.00256 -0.00215 0.00039 1.99870 A30 2.20143 -0.00051 -0.00154 0.00014 -0.00158 2.19985 A31 2.08318 0.00019 -0.00113 0.00257 0.00126 2.08444 A32 1.84828 0.00042 -0.00310 0.00245 -0.00076 1.84752 A33 1.89351 0.00008 -0.00384 0.00356 -0.00009 1.89342 A34 1.86599 0.00067 0.00312 0.00507 0.00828 1.87426 A35 1.95598 -0.00023 0.01013 -0.00065 0.00951 1.96549 A36 1.91273 0.00038 -0.00132 -0.00470 -0.00638 1.90635 A37 1.92868 0.00006 0.00074 -0.00121 -0.00074 1.92795 A38 1.92598 0.00024 -0.03111 -0.00307 -0.03409 1.89190 A39 1.95631 -0.00193 0.01257 -0.01225 -0.00065 1.95566 A40 1.94701 -0.00032 0.00914 -0.00579 0.00263 1.94963 A41 1.78389 0.00261 0.01564 0.02740 0.04303 1.82692 A42 1.91825 -0.00057 -0.00200 -0.00352 -0.00613 1.91212 A43 1.92234 -0.00010 -0.00014 0.00333 0.00297 1.92532 A44 1.92468 0.00094 0.00100 0.00867 0.00896 1.93364 A45 1.79248 0.00209 0.01840 0.02108 0.03950 1.83198 A46 1.92652 -0.00001 -0.02988 -0.00395 -0.03381 1.89271 A47 1.95926 -0.00178 0.01182 -0.01258 -0.00190 1.95735 A48 1.93471 -0.00098 0.00340 -0.01455 -0.01174 1.92297 A49 1.85866 -0.00015 -0.00565 -0.00114 -0.00687 1.85178 A50 1.89523 -0.00048 -0.00166 0.00555 0.00409 1.89931 A51 1.87257 0.00030 0.00642 -0.00223 0.00429 1.87686 A52 1.95305 0.00007 0.00950 0.00441 0.01378 1.96682 A53 1.91540 0.00070 -0.00405 0.00262 -0.00167 1.91373 A54 1.35132 -0.00233 -0.01776 -0.02258 -0.04037 1.31095 A55 1.35548 -0.00236 -0.01626 -0.02591 -0.04215 1.31332 D1 -0.04259 0.00003 0.03017 0.04786 0.07808 0.03549 D2 3.13270 -0.00041 0.04919 -0.01998 0.02925 -3.12124 D3 0.02699 -0.00002 -0.02011 -0.03562 -0.05579 -0.02880 D4 2.10551 0.00001 -0.02329 -0.03931 -0.06256 2.04295 D5 2.55575 -0.00064 -0.02335 -0.04113 -0.06424 2.49151 D6 -2.02991 -0.00081 -0.01533 -0.04427 -0.05941 -2.08932 D7 3.12702 0.00052 -0.04356 0.04808 0.00436 3.13138 D8 -1.07764 0.00055 -0.04674 0.04439 -0.00241 -1.08005 D9 -0.62740 -0.00010 -0.04680 0.04257 -0.00409 -0.63149 D10 1.07012 -0.00028 -0.03878 0.03942 0.00074 1.07086 D11 0.04071 -0.00003 -0.02777 -0.04011 -0.06795 -0.02724 D12 -3.10896 0.00010 -0.03884 -0.03528 -0.07427 3.09996 D13 -0.02244 0.00001 0.01420 0.01662 0.03087 0.00842 D14 -2.10566 0.00044 0.02210 0.02469 0.04680 -2.05885 D15 -2.54174 0.00037 0.02001 0.02344 0.04342 -2.49832 D16 2.03627 0.00080 0.01083 0.02582 0.03659 2.07286 D17 3.12911 -0.00015 0.02791 0.01066 0.03859 -3.11548 D18 1.04589 0.00029 0.03580 0.01874 0.05453 1.10043 D19 0.60982 0.00022 0.03371 0.01749 0.05115 0.66096 D20 -1.09536 0.00064 0.02453 0.01987 0.04432 -1.05104 D21 -0.00260 0.00000 0.00340 0.01086 0.01429 0.01170 D22 -2.12721 -0.00001 0.01859 0.01429 0.03281 -2.09440 D23 -2.14988 -0.00018 0.02637 0.02057 0.04715 -2.10273 D24 2.02631 0.00036 0.00002 0.01443 0.01447 2.04078 D25 2.11027 0.00003 -0.00895 0.00447 -0.00447 2.10580 D26 -0.01434 0.00002 0.00623 0.00790 0.01404 -0.00030 D27 -0.03701 -0.00016 0.01401 0.01418 0.02838 -0.00863 D28 -2.14401 0.00039 -0.01234 0.00804 -0.00429 -2.14830 D29 2.11662 0.00036 -0.01114 0.00506 -0.00610 2.11053 D30 -0.00799 0.00035 0.00404 0.00850 0.01242 0.00443 D31 -0.03065 0.00017 0.01182 0.01477 0.02676 -0.00390 D32 -2.13765 0.00071 -0.01453 0.00864 -0.00592 -2.14357 D33 -2.04005 -0.00035 0.00660 0.00495 0.01155 -2.02850 D34 2.11852 -0.00036 0.02178 0.00838 0.03006 2.14859 D35 2.09586 -0.00053 0.02956 0.01466 0.04440 2.14026 D36 -0.01114 0.00001 0.00321 0.00852 0.01173 0.00059 D37 2.99964 0.00045 -0.01187 -0.00399 -0.01588 2.98376 D38 1.00177 -0.00057 -0.01212 -0.01271 -0.02501 0.97676 D39 0.97843 0.00027 -0.00430 0.00116 -0.00304 0.97539 D40 -1.01944 -0.00075 -0.00454 -0.00756 -0.01217 -1.03160 D41 -1.15707 0.00017 -0.00986 -0.00373 -0.01358 -1.17065 D42 3.12824 -0.00085 -0.01010 -0.01245 -0.02270 3.10554 D43 -2.98292 -0.00053 0.00052 -0.00962 -0.00904 -2.99196 D44 -0.97139 -0.00049 0.00427 -0.01009 -0.00561 -0.97700 D45 -0.96211 0.00003 -0.00654 -0.00986 -0.01642 -0.97853 D46 1.04942 0.00007 -0.00278 -0.01034 -0.01300 1.03643 D47 1.17127 0.00019 0.00120 -0.00500 -0.00368 1.16759 D48 -3.10038 0.00023 0.00496 -0.00547 -0.00025 -3.10063 D49 -0.00618 0.00003 -0.00048 0.00485 0.00433 -0.00185 D50 -3.12241 -0.00065 0.02254 -0.02165 0.00094 -3.12146 D51 3.11542 0.00058 -0.02550 0.02584 0.00027 3.11568 D52 -0.00081 -0.00010 -0.00248 -0.00066 -0.00312 -0.00393 D53 1.02788 -0.00001 0.00276 0.00357 0.00633 1.03421 D54 -0.99890 0.00047 0.00432 -0.00119 0.00296 -0.99594 D55 -3.10079 -0.00063 -0.00032 -0.00561 -0.00620 -3.10699 D56 -2.09519 -0.00051 0.02590 -0.01584 0.01019 -2.08500 D57 2.16122 -0.00002 0.02746 -0.02060 0.00681 2.16803 D58 0.05933 -0.00113 0.02282 -0.02501 -0.00234 0.05699 D59 -1.01478 -0.00085 -0.00019 -0.01003 -0.01022 -1.02499 D60 1.00192 -0.00024 -0.00460 -0.00247 -0.00684 0.99508 D61 3.09801 0.00052 0.00156 -0.00536 -0.00364 3.09437 D62 2.10331 -0.00023 -0.02151 0.01449 -0.00712 2.09619 D63 -2.16317 0.00038 -0.02592 0.02205 -0.00375 -2.16692 D64 -0.06709 0.00114 -0.01977 0.01916 -0.00054 -0.06763 D65 1.03167 0.00127 -0.00036 0.00765 0.00726 1.03894 D66 -3.08984 0.00107 -0.01053 -0.00272 -0.01302 -3.10286 D67 -0.94568 -0.00084 -0.02681 -0.01808 -0.04500 -0.99068 D68 -0.95456 0.00041 0.00351 0.00058 0.00402 -0.95053 D69 1.20711 0.00021 -0.00667 -0.00979 -0.01626 1.19085 D70 -2.93191 -0.00170 -0.02294 -0.02516 -0.04824 -2.98015 D71 -3.07816 0.00007 -0.00980 0.00100 -0.00879 -3.08695 D72 -0.91648 -0.00014 -0.01997 -0.00937 -0.02908 -0.94556 D73 1.22767 -0.00205 -0.03625 -0.02473 -0.06105 1.16662 D74 -0.00041 -0.00019 0.00261 -0.00385 -0.00125 -0.00166 D75 2.13012 0.00036 -0.03472 -0.00084 -0.03578 2.09434 D76 -2.09045 0.00078 -0.02074 -0.00239 -0.02308 -2.11352 D77 -2.14992 -0.00032 0.03568 0.00504 0.04098 -2.10894 D78 -0.01939 0.00024 -0.00165 0.00805 0.00645 -0.01294 D79 2.04323 0.00065 0.01234 0.00650 0.01916 2.06238 D80 2.08441 -0.00097 0.02574 -0.00353 0.02218 2.10659 D81 -2.06824 -0.00042 -0.01159 -0.00052 -0.01235 -2.08060 D82 -0.00563 0.00000 0.00240 -0.00207 0.00035 -0.00527 D83 2.06842 0.00067 0.01347 0.00979 0.02415 2.09258 D84 0.00312 -0.00001 -0.00145 0.00108 -0.00031 0.00280 D85 -2.06623 -0.00077 -0.01916 -0.00522 -0.02391 -2.09014 D86 -1.04639 -0.00005 -0.00135 0.00367 0.00236 -1.04403 D87 0.95608 -0.00031 -0.00545 0.00396 -0.00142 0.95466 D88 3.08169 0.00037 0.00762 0.00948 0.01705 3.09874 D89 3.10735 -0.00117 0.01830 -0.00682 0.01132 3.11867 D90 -1.17337 -0.00142 0.01420 -0.00653 0.00754 -1.16582 D91 0.95225 -0.00074 0.02727 -0.00100 0.02601 0.97826 D92 0.93936 0.00141 0.02753 0.02425 0.05187 0.99123 D93 2.94183 0.00116 0.02343 0.02453 0.04809 2.98992 D94 -1.21574 0.00183 0.03649 0.03006 0.06656 -1.14918 D95 0.00313 -0.00001 -0.00145 0.00108 -0.00032 0.00281 D96 -2.06108 -0.00027 -0.01678 -0.00921 -0.02674 -2.08783 D97 2.05866 0.00179 0.01095 0.01610 0.02663 2.08529 D98 -0.00428 0.00001 0.00196 -0.00145 0.00044 -0.00384 Item Value Threshold Converged? Maximum Force 0.010798 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.120808 0.001800 NO RMS Displacement 0.016602 0.001200 NO Predicted change in Energy=-1.669238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415118 0.145057 0.944258 2 8 0 -3.198975 1.300365 1.028745 3 6 0 -2.377359 2.431374 0.995747 4 6 0 -0.915675 2.039151 0.918650 5 6 0 -0.940915 0.489978 0.895405 6 8 0 -3.021222 -0.912735 0.940932 7 8 0 -2.949264 3.508161 1.017178 8 6 0 1.213659 0.539978 2.022894 9 6 0 1.237096 1.882631 2.048388 10 6 0 -0.119124 2.529539 2.150992 11 6 0 -0.791736 1.983725 3.411857 12 6 0 -0.817776 0.460153 3.384856 13 6 0 -0.165717 -0.058782 2.104484 14 1 0 -0.059362 3.653632 2.218943 15 1 0 -0.240165 2.371433 4.301289 16 1 0 -0.264937 0.038781 4.258692 17 1 0 -0.150494 -1.185495 2.116783 18 1 0 2.128898 2.511870 1.982682 19 1 0 2.082795 -0.116555 1.929305 20 1 0 -1.897554 0.189557 3.446111 21 1 0 -1.864897 2.283775 3.477710 22 1 0 -0.519811 0.098166 -0.064351 23 1 0 -0.482406 2.444498 -0.028804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398680 0.000000 3 C 2.287208 1.398328 0.000000 4 C 2.415900 2.402370 1.515356 0.000000 5 C 1.514804 2.402778 2.417118 1.549552 0.000000 6 O 1.219138 2.221963 3.405969 3.625942 2.509453 7 O 3.406038 2.221902 1.219427 2.510614 3.627357 8 C 3.806236 4.586705 4.186624 2.828593 2.432266 9 C 4.192485 4.588838 3.804400 2.436233 2.830651 10 C 3.523286 3.500827 2.538475 1.547140 2.532123 11 C 3.479239 3.455576 2.924411 2.496901 2.930199 12 C 2.933821 3.453596 3.467831 2.930015 2.492674 13 C 2.539188 3.493587 3.510204 2.523878 1.537511 14 H 4.414125 4.100196 2.891926 2.242896 3.540846 15 H 4.577862 4.539966 3.936724 3.465396 3.953602 16 H 3.952220 4.542327 4.564388 3.947254 3.460090 17 H 2.876404 4.081245 4.392880 3.524112 2.218950 18 H 5.227638 5.546527 4.613770 3.259609 3.833271 19 H 4.611938 5.542180 5.220771 3.828748 3.252637 20 H 2.555215 2.961630 3.355629 3.282247 2.740715 21 H 3.360838 2.957074 2.538610 2.740374 3.277155 22 H 2.147482 3.133378 3.165147 2.211429 1.118917 23 H 3.157475 3.131644 2.154234 1.117899 2.210099 6 7 8 9 10 6 O 0.000000 7 O 4.422138 0.000000 8 C 4.606000 5.210710 0.000000 9 C 5.212850 4.607749 1.343100 0.000000 10 C 4.662152 3.202020 2.398139 1.506104 0.000000 11 C 4.411978 3.565574 2.834648 2.446513 1.529738 12 C 3.565496 4.409024 2.447047 2.834094 2.508563 13 C 3.199531 4.653326 1.505937 2.395854 2.589157 14 H 5.590852 3.133199 3.369548 2.201439 1.127730 15 H 5.460040 4.406444 3.264799 2.738027 2.159496 16 H 4.417015 5.454321 2.726946 3.246741 3.266118 17 H 3.114178 5.574284 2.201587 3.368008 3.715323 18 H 6.271913 5.264269 2.174313 1.093421 2.254383 19 H 5.259446 6.268346 1.093248 2.173967 3.449551 20 H 2.958648 4.244873 3.439184 3.827030 3.211800 21 H 4.241462 2.954520 3.825548 3.438929 2.206423 22 H 2.879162 4.324351 2.748947 3.276386 3.313588 23 H 4.319373 2.882854 3.273118 2.754471 2.211497 11 12 13 14 15 11 C 0.000000 12 C 1.524033 0.000000 13 C 2.504587 1.527687 0.000000 14 H 2.178992 3.483224 3.715700 0.000000 15 H 1.116081 2.196924 3.276803 2.452119 0.000000 16 H 2.185738 1.116590 2.158698 4.155717 2.333173 17 H 3.483154 2.182071 1.126883 4.841063 4.175146 18 H 3.294173 3.854675 3.447947 2.479500 3.317849 19 H 3.856431 3.296139 2.256065 4.345922 4.148800 20 H 2.107853 1.114852 2.204744 4.109101 2.870340 21 H 1.116262 2.104918 3.203206 2.592481 1.823655 22 H 3.964000 3.480926 2.203147 4.250503 4.929985 23 H 3.485132 3.962723 3.304182 2.587148 4.337479 16 17 18 19 20 16 H 0.000000 17 H 2.469762 0.000000 18 H 4.126358 4.345586 0.000000 19 H 3.310893 2.483014 2.629372 0.000000 20 H 1.829879 2.590386 4.873097 4.270548 0.000000 21 H 2.865275 4.102088 4.270542 4.872721 2.094711 22 H 4.330957 2.557640 4.126980 3.285472 3.772250 23 H 4.921116 4.229723 3.296896 4.119884 4.377492 21 22 23 21 H 0.000000 22 H 4.374052 0.000000 23 H 3.772632 2.346899 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 -1.413060 -1.140953 -0.206997 2 8 0 -2.122366 0.005403 0.165907 3 6 0 -1.401555 1.146217 -0.200559 4 6 0 -0.080744 0.771696 -0.842040 5 6 0 -0.083645 -0.777841 -0.835835 6 8 0 -1.951434 -2.206420 0.040455 7 8 0 -1.939322 2.215693 0.031884 8 6 0 2.339337 -0.679627 -0.647601 9 6 0 2.345390 0.663458 -0.648678 10 6 0 1.126718 1.294429 -0.028143 11 6 0 1.014541 0.762639 1.401792 12 6 0 1.008941 -0.761382 1.404569 13 6 0 1.114788 -1.294696 -0.023087 14 1 0 1.187010 2.420242 -0.001992 15 1 0 1.863924 1.173380 1.998010 16 1 0 1.868734 -1.159786 1.995165 17 1 0 1.155030 -2.420714 -0.004937 18 1 0 3.127396 1.302950 -1.067111 19 1 0 3.113979 -1.326387 -1.068105 20 1 0 0.045570 -1.044841 1.888781 21 1 0 0.048215 1.049854 1.881129 22 1 0 -0.066459 -1.181311 -1.879335 23 1 0 -0.062687 1.165569 -1.888097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940619 0.9087039 0.6774531 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.7622430506 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=895364. SCF Done: E(RAM1) = -0.156642311448 A.U. after 12 cycles Convg = 0.9786D-08 -V/T = 0.9967 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 0.002834885 0.001936685 0.004488179 2 8 -0.000588077 -0.000179394 -0.002397057 3 6 0.003121998 -0.001677047 -0.000466352 4 6 -0.001797204 0.004398728 0.007176163 5 6 -0.003949979 -0.000591172 0.000525816 6 8 -0.001205182 -0.000399539 -0.001139111 7 8 -0.000779446 -0.000063117 0.000315929 8 6 -0.000549905 -0.001584296 -0.001587252 9 6 -0.000445652 0.002556357 -0.001691074 10 6 -0.000620244 0.001050151 -0.003862877 11 6 0.001445100 -0.003068132 0.000816148 12 6 0.004368568 0.004957029 0.002927312 13 6 0.000856722 -0.005216635 -0.002499546 14 1 -0.001328556 -0.006473752 -0.005512001 15 1 -0.000828653 -0.000161727 0.002009762 16 1 -0.001657946 -0.001230252 0.001861514 17 1 -0.000240547 0.005500567 -0.003264133 18 1 0.000117712 -0.000146773 0.001039847 19 1 0.000026669 -0.000077432 0.001225624 20 1 -0.001672498 -0.011741408 -0.000507680 21 1 -0.000960269 0.011764495 -0.000468879 22 1 0.002109143 -0.001207527 0.000437240 23 1 0.001743361 0.001654190 0.000572428 ------------------------------------------------------------------- Cartesian Forces: Max 0.011764495 RMS 0.003179355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008134995 RMS 0.001096427 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.09D-03 DEPred=-1.67D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D+00 1.0836D+00 Trust test= 1.25D+00 RLast= 3.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01032 0.01237 0.01480 0.01598 Eigenvalues --- 0.01734 0.02009 0.02269 0.02401 0.03691 Eigenvalues --- 0.03800 0.04003 0.04171 0.04660 0.04948 Eigenvalues --- 0.05056 0.05443 0.05674 0.06177 0.06867 Eigenvalues --- 0.06967 0.07084 0.07799 0.08031 0.08287 Eigenvalues --- 0.08529 0.09487 0.09546 0.10540 0.10599 Eigenvalues --- 0.11762 0.14102 0.15987 0.15994 0.17274 Eigenvalues --- 0.20818 0.21776 0.22151 0.23394 0.24048 Eigenvalues --- 0.25011 0.25947 0.26080 0.28328 0.28371 Eigenvalues --- 0.29816 0.30214 0.30381 0.30907 0.31420 Eigenvalues --- 0.33138 0.33455 0.33703 0.33785 0.36202 Eigenvalues --- 0.37177 0.37284 0.42496 0.45601 0.53876 Eigenvalues --- 0.66842 1.02990 1.11075 RFO step: Lambda=-2.19321025D-03 EMin= 6.37862634D-03 Quartic linear search produced a step of 0.44852. Iteration 1 RMS(Cart)= 0.01411245 RMS(Int)= 0.00048847 Iteration 2 RMS(Cart)= 0.00034788 RMS(Int)= 0.00030144 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64312 -0.00090 0.00282 0.00178 0.00478 2.64790 R2 2.86256 -0.00146 0.00113 -0.00299 -0.00155 2.86101 R3 2.30384 0.00095 0.00012 0.00099 0.00111 2.30494 R4 2.64246 -0.00051 0.00250 0.00250 0.00482 2.64728 R5 2.86361 -0.00212 0.00182 -0.00300 -0.00149 2.86212 R6 2.30438 0.00032 -0.00002 0.00074 0.00072 2.30510 R7 2.92823 0.00046 0.00226 0.00143 0.00370 2.93193 R8 2.92367 -0.00264 0.00389 -0.00460 -0.00068 2.92299 R9 4.23846 -0.00547 -0.00447 -0.02043 -0.02492 4.21354 R10 2.11252 0.00079 -0.00227 -0.00019 -0.00246 2.11007 R11 2.90548 -0.00015 0.00127 0.00160 0.00285 2.90832 R12 4.19321 -0.00267 -0.01013 -0.02230 -0.03243 4.16078 R13 2.11445 0.00084 -0.00028 0.00097 0.00069 2.11513 R14 2.53809 0.00139 -0.00093 0.00194 0.00101 2.53910 R15 2.84581 -0.00068 0.00158 -0.00223 -0.00063 2.84518 R16 2.06594 -0.00004 -0.00010 -0.00041 -0.00052 2.06542 R17 2.84612 -0.00058 -0.00054 -0.00336 -0.00393 2.84219 R18 2.06627 -0.00005 0.00078 -0.00013 0.00064 2.06691 R19 2.89079 0.00097 -0.00493 0.00266 -0.00202 2.88876 R20 2.13110 -0.00285 -0.00273 -0.00682 -0.00954 2.12156 R21 4.08086 0.00185 -0.02633 -0.00272 -0.02928 4.05158 R22 2.88001 0.00073 -0.00450 -0.00525 -0.00944 2.87056 R23 2.10909 -0.00023 -0.00077 -0.00005 -0.00065 2.10844 R24 2.10943 0.00197 -0.00196 0.00319 0.00136 2.11079 R25 2.88691 0.00142 -0.00343 0.00485 0.00163 2.88854 R26 2.11005 -0.00030 -0.00089 -0.00082 -0.00150 2.10855 R27 2.10676 0.00236 -0.00108 0.00529 0.00427 2.11103 R28 4.07935 0.00189 -0.02491 -0.00108 -0.02629 4.05306 R29 2.12950 -0.00349 -0.00417 -0.01269 -0.01684 2.11266 R30 3.95843 0.00813 0.07068 0.10455 0.17490 4.13333 A1 1.93829 0.00038 -0.00062 0.00176 -0.00018 1.93810 A2 2.02442 -0.00109 0.00194 -0.00233 -0.00254 2.02188 A3 2.32035 0.00073 -0.00108 0.00257 -0.00066 2.31969 A4 1.91493 -0.00044 0.00025 -0.00063 -0.00024 1.91468 A5 1.93757 0.00059 -0.00009 -0.00018 -0.00075 1.93682 A6 2.02443 -0.00114 0.00097 -0.00205 -0.00103 2.02340 A7 2.32106 0.00054 -0.00092 0.00186 0.00100 2.32206 A8 1.81710 -0.00028 -0.00022 0.00146 0.00109 1.81819 A9 1.95417 0.00055 -0.00555 0.00820 0.00262 1.95679 A10 1.72385 0.00070 -0.00363 0.00601 0.00242 1.72627 A11 1.89982 0.00005 0.00026 -0.00287 -0.00255 1.89727 A12 1.91476 0.00008 -0.00348 -0.00315 -0.00657 1.90819 A13 2.39581 0.00020 -0.00263 -0.00051 -0.00311 2.39270 A14 1.93490 0.00049 0.00222 0.00579 0.00801 1.94291 A15 1.93972 -0.00082 0.00638 -0.00855 -0.00216 1.93756 A16 1.65326 -0.00113 0.00403 -0.01098 -0.00694 1.64632 A17 1.81627 -0.00023 0.00083 -0.00036 0.00057 1.81684 A18 1.96497 0.00009 -0.00760 -0.01180 -0.01941 1.94556 A19 1.72843 0.00060 -0.01005 -0.00833 -0.01841 1.71002 A20 1.89040 0.00057 -0.00088 0.01626 0.01532 1.90572 A21 1.91433 0.00022 0.00033 0.00105 0.00130 1.91563 A22 2.40510 -0.00034 0.00199 0.00289 0.00463 2.40973 A23 1.93566 0.00036 0.00139 0.00213 0.00343 1.93909 A24 1.93884 -0.00095 0.00561 -0.00665 -0.00105 1.93780 A25 1.64453 -0.00069 0.00553 -0.00740 -0.00178 1.64275 A26 1.99591 -0.00015 -0.00179 -0.00152 -0.00328 1.99263 A27 2.19949 0.00015 -0.00071 0.00057 -0.00022 2.19927 A28 2.08754 0.00001 0.00246 0.00134 0.00372 2.09126 A29 1.99870 -0.00005 0.00018 -0.00042 -0.00027 1.99843 A30 2.19985 -0.00011 -0.00071 -0.00083 -0.00161 2.19824 A31 2.08444 0.00017 0.00057 0.00159 0.00208 2.08652 A32 1.84752 0.00025 -0.00034 -0.00001 -0.00042 1.84711 A33 1.89342 0.00011 -0.00004 0.00292 0.00292 1.89634 A34 1.87426 0.00033 0.00371 0.00334 0.00708 1.88135 A35 1.96549 -0.00048 0.00426 -0.00300 0.00122 1.96671 A36 1.90635 0.00052 -0.00286 0.00548 0.00252 1.90887 A37 1.92795 -0.00007 -0.00033 -0.00139 -0.00184 1.92611 A38 1.89190 0.00083 -0.01529 -0.00353 -0.01896 1.87294 A39 1.95566 -0.00167 -0.00029 -0.01363 -0.01462 1.94103 A40 1.94963 -0.00042 0.00118 -0.00346 -0.00266 1.94697 A41 1.82692 0.00171 0.01930 0.02865 0.04813 1.87505 A42 1.91212 -0.00042 -0.00275 -0.00627 -0.00971 1.90240 A43 1.92532 -0.00038 0.00133 0.00037 0.00165 1.92696 A44 1.93364 0.00059 0.00402 0.01029 0.01427 1.94791 A45 1.83198 0.00138 0.01772 0.02416 0.04207 1.87405 A46 1.89271 0.00062 -0.01516 -0.00332 -0.01866 1.87405 A47 1.95735 -0.00144 -0.00085 -0.01586 -0.01747 1.93988 A48 1.92297 -0.00077 -0.00527 -0.01490 -0.02134 1.90163 A49 1.85178 -0.00030 -0.00308 -0.00155 -0.00465 1.84713 A50 1.89931 -0.00043 0.00183 0.00021 0.00209 1.90140 A51 1.87686 0.00040 0.00192 0.00053 0.00245 1.87931 A52 1.96682 -0.00025 0.00618 0.00450 0.01059 1.97741 A53 1.91373 0.00045 -0.00075 0.00654 0.00567 1.91941 A54 1.31095 -0.00152 -0.01811 -0.02525 -0.04361 1.26733 A55 1.31332 -0.00157 -0.01891 -0.02756 -0.04658 1.26675 D1 0.03549 -0.00088 0.03502 -0.05802 -0.02294 0.01255 D2 -3.12124 0.00009 0.01312 0.05744 0.07041 -3.05083 D3 -0.02880 0.00082 -0.02502 0.05051 0.02545 -0.00335 D4 2.04295 0.00099 -0.02806 0.04550 0.01754 2.06050 D5 2.49151 0.00067 -0.02881 0.04833 0.01960 2.51111 D6 -2.08932 0.00025 -0.02665 0.04076 0.01401 -2.07531 D7 3.13138 -0.00035 0.00196 -0.09121 -0.08930 3.04209 D8 -1.08005 -0.00017 -0.00108 -0.09622 -0.09720 -1.17725 D9 -0.63149 -0.00050 -0.00183 -0.09339 -0.09514 -0.72663 D10 1.07086 -0.00091 0.00033 -0.10096 -0.10073 0.97013 D11 -0.02724 0.00056 -0.03048 0.04092 0.01034 -0.01690 D12 3.09996 0.00051 -0.03331 0.01865 -0.01472 3.08524 D13 0.00842 -0.00003 0.01384 -0.00817 0.00571 0.01413 D14 -2.05885 -0.00023 0.02099 -0.00942 0.01156 -2.04729 D15 -2.49832 -0.00054 0.01947 -0.01225 0.00724 -2.49108 D16 2.07286 0.00042 0.01641 -0.00205 0.01434 2.08721 D17 -3.11548 0.00005 0.01731 0.01925 0.03658 -3.07890 D18 1.10043 -0.00015 0.02446 0.01799 0.04243 1.14286 D19 0.66096 -0.00046 0.02294 0.01517 0.03810 0.69907 D20 -1.05104 0.00050 0.01988 0.02537 0.04521 -1.00583 D21 0.01170 -0.00045 0.00641 -0.02430 -0.01789 -0.00620 D22 -2.09440 -0.00055 0.01471 -0.01077 0.00390 -2.09050 D23 -2.10273 -0.00088 0.02115 -0.01181 0.00942 -2.09331 D24 2.04078 0.00026 0.00649 -0.00451 0.00200 2.04279 D25 2.10580 0.00007 -0.00201 -0.01543 -0.01748 2.08832 D26 -0.00030 -0.00002 0.00630 -0.00190 0.00432 0.00402 D27 -0.00863 -0.00035 0.01273 -0.00294 0.00983 0.00120 D28 -2.14830 0.00078 -0.00193 0.00436 0.00242 -2.14588 D29 2.11053 0.00055 -0.00273 -0.01227 -0.01505 2.09548 D30 0.00443 0.00046 0.00557 0.00127 0.00675 0.01118 D31 -0.00390 0.00013 0.01200 0.00023 0.01226 0.00837 D32 -2.14357 0.00126 -0.00265 0.00753 0.00485 -2.13872 D33 -2.02850 -0.00059 0.00518 -0.02451 -0.01935 -2.04785 D34 2.14859 -0.00068 0.01348 -0.01097 0.00245 2.15104 D35 2.14026 -0.00101 0.01992 -0.01201 0.00796 2.14822 D36 0.00059 0.00012 0.00526 -0.00471 0.00055 0.00114 D37 2.98376 0.00016 -0.00712 0.00893 0.00178 2.98553 D38 0.97676 -0.00039 -0.01122 0.00371 -0.00758 0.96918 D39 0.97539 0.00014 -0.00136 0.00428 0.00295 0.97834 D40 -1.03160 -0.00041 -0.00546 -0.00094 -0.00641 -1.03801 D41 -1.17065 0.00002 -0.00609 0.00491 -0.00121 -1.17186 D42 3.10554 -0.00053 -0.01018 -0.00031 -0.01056 3.09498 D43 -2.99196 0.00012 -0.00405 0.00649 0.00228 -2.98968 D44 -0.97700 0.00023 -0.00252 0.00641 0.00373 -0.97327 D45 -0.97853 0.00004 -0.00737 -0.00028 -0.00757 -0.98610 D46 1.03643 0.00015 -0.00583 -0.00036 -0.00612 1.03031 D47 1.16759 0.00001 -0.00165 -0.00135 -0.00303 1.16456 D48 -3.10063 0.00012 -0.00011 -0.00144 -0.00158 -3.10221 D49 -0.00185 -0.00007 0.00194 0.00062 0.00256 0.00071 D50 -3.12146 -0.00038 0.00042 -0.01748 -0.01697 -3.13843 D51 3.11568 0.00021 0.00012 0.01948 0.01950 3.13518 D52 -0.00393 -0.00010 -0.00140 0.00137 -0.00003 -0.00396 D53 1.03421 -0.00050 0.00284 -0.00039 0.00241 1.03662 D54 -0.99594 -0.00006 0.00133 -0.00011 0.00114 -0.99480 D55 -3.10699 -0.00074 -0.00278 -0.01142 -0.01436 -3.12134 D56 -2.08500 -0.00076 0.00457 -0.01792 -0.01334 -2.09833 D57 2.16803 -0.00032 0.00306 -0.01764 -0.01460 2.15343 D58 0.05699 -0.00100 -0.00105 -0.02895 -0.03010 0.02689 D59 -1.02499 -0.00028 -0.00458 -0.00530 -0.00985 -1.03484 D60 0.99508 0.00012 -0.00307 -0.00040 -0.00337 0.99171 D61 3.09437 0.00070 -0.00163 0.00681 0.00527 3.09964 D62 2.09619 0.00000 -0.00319 0.01147 0.00828 2.10447 D63 -2.16692 0.00040 -0.00168 0.01638 0.01475 -2.15217 D64 -0.06763 0.00098 -0.00024 0.02359 0.02339 -0.04423 D65 1.03894 0.00053 0.00326 0.00538 0.00860 1.04754 D66 -3.10286 0.00051 -0.00584 -0.00212 -0.00799 -3.11086 D67 -0.99068 -0.00052 -0.02018 -0.02094 -0.04099 -1.03167 D68 -0.95053 0.00002 0.00180 0.00227 0.00402 -0.94651 D69 1.19085 0.00000 -0.00729 -0.00523 -0.01257 1.17828 D70 -2.98015 -0.00103 -0.02163 -0.02405 -0.04557 -3.02572 D71 -3.08695 0.00009 -0.00394 0.00061 -0.00336 -3.09031 D72 -0.94556 0.00007 -0.01304 -0.00689 -0.01996 -0.96552 D73 1.16662 -0.00096 -0.02738 -0.02571 -0.05295 1.11367 D74 -0.00166 -0.00002 -0.00056 -0.00347 -0.00402 -0.00569 D75 2.09434 0.00089 -0.01605 -0.00071 -0.01708 2.07726 D76 -2.11352 0.00109 -0.01035 0.00094 -0.00950 -2.12302 D77 -2.10894 -0.00074 0.01838 0.00429 0.02287 -2.08607 D78 -0.01294 0.00017 0.00289 0.00704 0.00982 -0.00312 D79 2.06238 0.00037 0.00859 0.00869 0.01740 2.07978 D80 2.10659 -0.00103 0.00995 -0.00350 0.00659 2.11318 D81 -2.08060 -0.00012 -0.00554 -0.00075 -0.00646 -2.08706 D82 -0.00527 0.00007 0.00016 0.00090 0.00112 -0.00416 D83 2.09258 0.00004 0.01083 0.00817 0.01903 2.11161 D84 0.00280 -0.00004 -0.00014 -0.00054 -0.00068 0.00212 D85 -2.09014 -0.00029 -0.01072 -0.00935 -0.01996 -2.11010 D86 -1.04403 0.00043 0.00106 0.00415 0.00519 -1.03884 D87 0.95466 0.00007 -0.00063 0.00271 0.00208 0.95674 D88 3.09874 0.00030 0.00765 0.01251 0.02016 3.11890 D89 3.11867 -0.00045 0.00508 -0.00664 -0.00147 3.11720 D90 -1.16582 -0.00081 0.00338 -0.00808 -0.00459 -1.17041 D91 0.97826 -0.00059 0.01167 0.00172 0.01350 0.99175 D92 0.99123 0.00102 0.02326 0.02464 0.04770 1.03893 D93 2.98992 0.00066 0.02157 0.02320 0.04458 3.03451 D94 -1.14918 0.00088 0.02985 0.03300 0.06267 -1.08652 D95 0.00281 -0.00004 -0.00014 -0.00055 -0.00069 0.00212 D96 -2.08783 0.00034 -0.01200 -0.00745 -0.01925 -2.10708 D97 2.08529 0.00105 0.01194 0.01778 0.02914 2.11443 D98 -0.00384 0.00006 0.00020 0.00076 0.00095 -0.00289 Item Value Threshold Converged? Maximum Force 0.008135 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.092839 0.001800 NO RMS Displacement 0.014132 0.001200 NO Predicted change in Energy=-1.399610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411438 0.141573 0.972231 2 8 0 -3.200576 1.297566 1.038012 3 6 0 -2.380236 2.432393 0.997109 4 6 0 -0.918799 2.042329 0.919828 5 6 0 -0.940295 0.491139 0.896830 6 8 0 -3.019004 -0.913610 0.900280 7 8 0 -2.956805 3.507277 0.985953 8 6 0 1.211976 0.537958 2.021714 9 6 0 1.233634 1.881222 2.044555 10 6 0 -0.121175 2.525116 2.154022 11 6 0 -0.795424 1.983301 3.414439 12 6 0 -0.818499 0.464633 3.390178 13 6 0 -0.167913 -0.057904 2.109494 14 1 0 -0.064850 3.644785 2.213860 15 1 0 -0.222546 2.370593 4.290045 16 1 0 -0.255559 0.031356 4.250628 17 1 0 -0.167563 -1.175876 2.110019 18 1 0 2.126851 2.510054 1.989343 19 1 0 2.082923 -0.117463 1.941273 20 1 0 -1.887063 0.146105 3.458322 21 1 0 -1.853676 2.332903 3.488803 22 1 0 -0.516993 0.096427 -0.061192 23 1 0 -0.487028 2.456382 -0.023001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401209 0.000000 3 C 2.291168 1.400880 0.000000 4 C 2.417352 2.403154 1.514570 0.000000 5 C 1.513982 2.403981 2.419081 1.551509 0.000000 6 O 1.219723 2.222889 3.407805 3.626130 2.508857 7 O 3.409630 2.223726 1.219808 2.510760 3.629234 8 C 3.793108 4.584243 4.188400 2.831517 2.428956 9 C 4.178852 4.584321 3.802761 2.433913 2.824105 10 C 3.510443 3.497866 2.539764 1.546778 2.527558 11 C 3.459457 3.449984 2.925201 2.498357 2.930168 12 C 2.913467 3.449746 3.469565 2.932885 2.496461 13 C 2.523205 3.490332 3.511888 2.527868 1.539018 14 H 4.395522 4.089600 2.882948 2.229711 3.527953 15 H 4.557156 4.538256 3.937369 3.457006 3.944796 16 H 3.925283 4.538426 4.567781 3.946914 3.453726 17 H 2.839930 4.057866 4.376539 3.512514 2.201790 18 H 5.219222 5.545866 4.615668 3.261688 3.831056 19 H 4.604934 5.543784 5.226184 3.836455 3.255934 20 H 2.540795 2.984808 3.395277 3.313179 2.752573 21 H 3.383217 2.982019 2.548667 2.749193 3.308274 22 H 2.158454 3.138886 3.169924 2.215939 1.119281 23 H 3.170518 3.135594 2.150683 1.116599 2.216691 6 7 8 9 10 6 O 0.000000 7 O 4.422154 0.000000 8 C 4.611492 5.221915 0.000000 9 C 5.215878 4.617842 1.343633 0.000000 10 C 4.668417 3.220221 2.396580 1.504024 0.000000 11 C 4.433666 3.590489 2.838723 2.450321 1.528668 12 C 3.597412 4.428355 2.449673 2.833491 2.501985 13 C 3.212967 4.663773 1.505606 2.393482 2.583826 14 H 5.588513 3.144847 3.364458 2.196561 1.122681 15 H 5.486044 4.436806 3.249882 2.720693 2.144003 16 H 4.444595 5.480589 2.716314 3.241366 3.260775 17 H 3.108531 5.565547 2.201852 3.363552 3.701544 18 H 6.275935 5.276817 2.174214 1.093762 2.254100 19 H 5.267559 6.280942 1.092976 2.174098 3.447685 20 H 2.991299 4.307486 3.438232 3.840328 3.237168 21 H 4.312573 2.976626 3.843488 3.438219 2.195483 22 H 2.864378 4.322395 2.742769 3.268694 3.310948 23 H 4.315113 2.867433 3.278387 2.750686 2.208620 11 12 13 14 15 11 C 0.000000 12 C 1.519036 0.000000 13 C 2.502632 1.528548 0.000000 14 H 2.176156 3.473482 3.705593 0.000000 15 H 1.115738 2.190343 3.264259 2.441102 0.000000 16 H 2.191062 1.115798 2.144785 4.152308 2.339802 17 H 3.475070 2.180319 1.117972 4.822873 4.163289 18 H 3.293638 3.849827 3.445981 2.478220 3.291253 19 H 3.855944 3.294907 2.257898 4.340708 4.125814 20 H 2.137497 1.117110 2.194638 4.136413 2.900126 21 H 1.116983 2.138165 3.234231 2.558596 1.817690 22 H 3.964571 3.484026 2.203986 4.239238 4.918516 23 H 3.483519 3.965693 3.312250 2.567895 4.322000 16 17 18 19 20 16 H 0.000000 17 H 2.459137 0.000000 18 H 4.115000 4.343383 0.000000 19 H 3.289949 2.492669 2.628324 0.000000 20 H 1.817339 2.553866 4.884430 4.258133 0.000000 21 H 2.903700 4.129836 4.257271 4.888349 2.187265 22 H 4.320228 2.540672 4.125555 3.288643 3.777108 23 H 4.919170 4.224349 3.299207 4.133726 4.406483 21 22 23 21 H 0.000000 22 H 4.403523 0.000000 23 H 3.770377 2.360454 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 1.394606 1.146691 -0.174527 2 8 0 2.117195 0.001562 0.185931 3 6 0 1.404981 -1.144395 -0.190894 4 6 0 0.086458 -0.774787 -0.838049 5 6 0 0.082214 0.776707 -0.832464 6 8 0 1.958115 2.212017 0.013255 7 8 0 1.961358 -2.210135 0.015438 8 6 0 -2.338252 0.676147 -0.656220 9 6 0 -2.338530 -0.667481 -0.659581 10 6 0 -1.125206 -1.293054 -0.028239 11 6 0 -1.018683 -0.765545 1.402569 12 6 0 -1.020282 0.753483 1.407242 13 6 0 -1.119758 1.290754 -0.020310 14 1 0 -1.176756 -2.414383 -0.008815 15 1 0 -1.883771 -1.178101 1.973788 16 1 0 -1.887744 1.161694 1.978101 17 1 0 -1.144143 2.408380 -0.006890 18 1 0 -3.122725 -1.308406 -1.072580 19 1 0 -3.119398 1.319913 -1.068497 20 1 0 -0.073718 1.086566 1.898165 21 1 0 -0.069793 -1.100668 1.887286 22 1 0 0.065864 1.183386 -1.875121 23 1 0 0.073562 -1.177052 -1.879591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938371 0.9069368 0.6764347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.6435914626 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=895364. SCF Done: E(RAM1) = -0.158005636413 A.U. after 17 cycles Convg = 0.6022D-08 -V/T = 0.9967 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 -0.000323917 0.004142075 -0.008723064 2 8 0.002123576 -0.000054218 0.000831921 3 6 0.000976361 -0.003662189 -0.002397887 4 6 -0.002153522 0.001849379 0.008327111 5 6 -0.004545969 0.000702748 0.005527827 6 8 -0.000370420 0.000368858 0.003362471 7 8 -0.000186852 -0.001046727 0.001369519 8 6 -0.000235072 -0.001218890 0.000160943 9 6 0.001199422 0.001387289 0.000028797 10 6 -0.001448562 0.000896441 -0.007684206 11 6 0.002254898 -0.000082796 0.001450251 12 6 0.001670582 -0.000590455 0.001715806 13 6 0.001960385 0.000568299 -0.006206373 14 1 -0.000671290 -0.003016112 -0.004383671 15 1 -0.000871767 -0.000522207 0.004041536 16 1 -0.000771367 0.000448319 0.003899571 17 1 0.000936838 -0.000042663 -0.001967075 18 1 -0.000172443 -0.000159581 0.000385260 19 1 -0.000045039 -0.000233003 0.000562345 20 1 -0.001127914 -0.006513604 -0.000438437 21 1 -0.000896628 0.006545485 -0.000326810 22 1 0.000632890 -0.000966315 0.000784174 23 1 0.002065808 0.001199868 -0.000320011 ------------------------------------------------------------------- Cartesian Forces: Max 0.008723064 RMS 0.002818366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004882051 RMS 0.000938925 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 Update second derivatives using D2CorX and points 13 14 DE= -1.36D-03 DEPred=-1.40D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D+00 1.0470D+00 Trust test= 9.74D-01 RLast= 3.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01059 0.01210 0.01473 0.01700 Eigenvalues --- 0.02006 0.02071 0.02270 0.02350 0.03491 Eigenvalues --- 0.03831 0.03977 0.04040 0.04525 0.04871 Eigenvalues --- 0.05049 0.05296 0.05613 0.06169 0.06845 Eigenvalues --- 0.06926 0.07066 0.07600 0.07963 0.08210 Eigenvalues --- 0.08340 0.09195 0.09520 0.10268 0.10638 Eigenvalues --- 0.11671 0.14073 0.15956 0.16000 0.17238 Eigenvalues --- 0.20426 0.21108 0.22077 0.23400 0.24210 Eigenvalues --- 0.24940 0.25375 0.25934 0.28237 0.28549 Eigenvalues --- 0.29817 0.29901 0.30319 0.30845 0.31351 Eigenvalues --- 0.33104 0.33398 0.33700 0.33815 0.36137 Eigenvalues --- 0.37248 0.37286 0.42520 0.45643 0.53590 Eigenvalues --- 0.66815 1.02977 1.11337 RFO step: Lambda=-1.88025468D-03 EMin= 8.39255909D-03 Quartic linear search produced a step of 0.04562. Iteration 1 RMS(Cart)= 0.01188559 RMS(Int)= 0.00029978 Iteration 2 RMS(Cart)= 0.00020961 RMS(Int)= 0.00016832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64790 -0.00325 0.00022 -0.00226 -0.00190 2.64600 R2 2.86101 -0.00105 -0.00007 -0.00419 -0.00404 2.85697 R3 2.30494 -0.00033 0.00005 0.00051 0.00056 2.30551 R4 2.64728 -0.00305 0.00022 -0.00048 -0.00039 2.64689 R5 2.86212 -0.00209 -0.00007 -0.00356 -0.00385 2.85827 R6 2.30510 -0.00085 0.00003 0.00053 0.00057 2.30567 R7 2.93193 -0.00067 0.00017 -0.00072 -0.00051 2.93142 R8 2.92299 -0.00252 -0.00003 -0.00777 -0.00782 2.91517 R9 4.21354 -0.00358 -0.00114 -0.02644 -0.02757 4.18597 R10 2.11007 0.00151 -0.00011 0.00351 0.00340 2.11347 R11 2.90832 -0.00023 0.00013 0.00160 0.00175 2.91007 R12 4.16078 -0.00021 -0.00148 -0.02199 -0.02347 4.13731 R13 2.11513 -0.00009 0.00003 0.00025 0.00028 2.11541 R14 2.53910 0.00107 0.00005 0.00153 0.00160 2.54070 R15 2.84518 -0.00035 -0.00003 -0.00179 -0.00180 2.84339 R16 2.06542 0.00006 -0.00002 -0.00053 -0.00056 2.06487 R17 2.84219 0.00073 -0.00018 -0.00048 -0.00067 2.84153 R18 2.06691 -0.00025 0.00003 -0.00097 -0.00094 2.06597 R19 2.88876 0.00153 -0.00009 0.00920 0.00913 2.89789 R20 2.12156 -0.00105 -0.00044 -0.00366 -0.00409 2.11747 R21 4.05158 0.00311 -0.00134 0.01557 0.01419 4.06577 R22 2.87056 0.00123 -0.00043 0.00327 0.00281 2.87337 R23 2.10844 0.00026 -0.00003 0.00265 0.00266 2.11110 R24 2.11079 0.00142 0.00006 0.00541 0.00549 2.11628 R25 2.88854 0.00151 0.00007 0.01006 0.01016 2.89870 R26 2.10855 0.00024 -0.00007 0.00247 0.00245 2.11100 R27 2.11103 0.00145 0.00019 0.00687 0.00708 2.11811 R28 4.05306 0.00301 -0.00120 0.01555 0.01428 4.06734 R29 2.11266 0.00005 -0.00077 -0.00792 -0.00868 2.10398 R30 4.13333 0.00488 0.00798 0.11856 0.12650 4.25983 A1 1.93810 0.00060 -0.00001 0.00226 0.00164 1.93974 A2 2.02188 -0.00124 -0.00012 -0.00180 -0.00330 2.01858 A3 2.31969 0.00078 -0.00003 0.00657 0.00516 2.32485 A4 1.91468 -0.00028 -0.00001 -0.00347 -0.00319 1.91150 A5 1.93682 0.00117 -0.00003 0.00259 0.00241 1.93923 A6 2.02340 -0.00147 -0.00005 -0.00453 -0.00453 2.01887 A7 2.32206 0.00031 0.00005 0.00235 0.00244 2.32451 A8 1.81819 -0.00086 0.00005 -0.00170 -0.00169 1.81650 A9 1.95679 0.00058 0.00012 0.00539 0.00548 1.96227 A10 1.72627 0.00068 0.00011 0.00648 0.00660 1.73287 A11 1.89727 0.00047 -0.00012 0.00623 0.00613 1.90340 A12 1.90819 0.00070 -0.00030 -0.00053 -0.00079 1.90740 A13 2.39270 0.00097 -0.00014 0.00445 0.00428 2.39699 A14 1.94291 0.00014 0.00037 0.00436 0.00471 1.94762 A15 1.93756 -0.00099 -0.00010 -0.01275 -0.01283 1.92473 A16 1.64632 -0.00125 -0.00032 -0.01781 -0.01812 1.62819 A17 1.81684 -0.00063 0.00003 -0.00005 0.00015 1.81699 A18 1.94556 0.00129 -0.00089 0.00555 0.00458 1.95014 A19 1.71002 0.00132 -0.00084 0.00306 0.00212 1.71213 A20 1.90572 -0.00021 0.00070 0.00436 0.00499 1.91071 A21 1.91563 -0.00004 0.00006 0.00067 0.00067 1.91631 A22 2.40973 0.00001 0.00021 0.00409 0.00420 2.41393 A23 1.93909 0.00043 0.00016 0.00382 0.00395 1.94304 A24 1.93780 -0.00080 -0.00005 -0.01323 -0.01325 1.92455 A25 1.64275 -0.00091 -0.00008 -0.01409 -0.01412 1.62864 A26 1.99263 -0.00003 -0.00015 -0.00027 -0.00040 1.99223 A27 2.19927 0.00025 -0.00001 0.00005 -0.00001 2.19926 A28 2.09126 -0.00022 0.00017 0.00030 0.00041 2.09168 A29 1.99843 -0.00035 -0.00001 -0.00088 -0.00092 1.99751 A30 2.19824 0.00016 -0.00007 -0.00118 -0.00130 2.19693 A31 2.08652 0.00019 0.00010 0.00209 0.00213 2.08866 A32 1.84711 0.00043 -0.00002 0.00560 0.00558 1.85269 A33 1.89634 -0.00006 0.00013 -0.00233 -0.00223 1.89411 A34 1.88135 -0.00008 0.00032 0.00168 0.00200 1.88335 A35 1.96671 -0.00029 0.00006 -0.00316 -0.00311 1.96360 A36 1.90887 0.00041 0.00011 0.01068 0.01076 1.91963 A37 1.92611 -0.00025 -0.00008 -0.00183 -0.00189 1.92422 A38 1.87294 0.00111 -0.00086 0.00393 0.00301 1.87595 A39 1.94103 -0.00097 -0.00067 -0.01885 -0.01958 1.92146 A40 1.94697 -0.00028 -0.00012 -0.00300 -0.00312 1.94386 A41 1.87505 0.00069 0.00220 0.02873 0.03099 1.90604 A42 1.90240 -0.00033 -0.00044 -0.00984 -0.01045 1.89196 A43 1.92696 -0.00050 0.00008 -0.00273 -0.00266 1.92431 A44 1.94791 -0.00018 0.00065 0.00662 0.00730 1.95521 A45 1.87405 0.00070 0.00192 0.02669 0.02867 1.90271 A46 1.87405 0.00106 -0.00085 0.00349 0.00255 1.87660 A47 1.93988 -0.00076 -0.00080 -0.01863 -0.01947 1.92041 A48 1.90163 -0.00035 -0.00097 -0.01627 -0.01755 1.88408 A49 1.84713 0.00038 -0.00021 0.00326 0.00306 1.85020 A50 1.90140 -0.00036 0.00010 -0.00292 -0.00282 1.89858 A51 1.87931 0.00021 0.00011 0.00048 0.00057 1.87988 A52 1.97741 -0.00029 0.00048 0.00211 0.00257 1.97998 A53 1.91941 0.00009 0.00026 0.00950 0.00972 1.92912 A54 1.26733 -0.00070 -0.00199 -0.02734 -0.02940 1.23793 A55 1.26675 -0.00069 -0.00212 -0.02807 -0.03025 1.23650 D1 0.01255 0.00081 -0.00105 0.02648 0.02536 0.03792 D2 -3.05083 -0.00079 0.00321 -0.05193 -0.04842 -3.09925 D3 -0.00335 -0.00075 0.00116 -0.01916 -0.01799 -0.02135 D4 2.06050 -0.00052 0.00080 -0.01564 -0.01482 2.04568 D5 2.51111 -0.00029 0.00089 -0.01244 -0.01159 2.49952 D6 -2.07531 -0.00081 0.00064 -0.02565 -0.02507 -2.10038 D7 3.04209 0.00108 -0.00407 0.07667 0.07268 3.11477 D8 -1.17725 0.00131 -0.00443 0.08019 0.07585 -1.10139 D9 -0.72663 0.00155 -0.00434 0.08339 0.07909 -0.64755 D10 0.97013 0.00102 -0.00460 0.07018 0.06561 1.03574 D11 -0.01690 -0.00053 0.00047 -0.02283 -0.02230 -0.03920 D12 3.08524 -0.00030 -0.00067 -0.01376 -0.01443 3.07081 D13 0.01413 0.00004 0.00026 0.01014 0.01039 0.02452 D14 -2.04729 -0.00057 0.00053 0.00907 0.00958 -2.03771 D15 -2.49108 -0.00102 0.00033 0.00172 0.00203 -2.48905 D16 2.08721 -0.00003 0.00065 0.01725 0.01788 2.10509 D17 -3.07890 -0.00019 0.00167 -0.00080 0.00087 -3.07803 D18 1.14286 -0.00080 0.00194 -0.00188 0.00006 1.14292 D19 0.69907 -0.00126 0.00174 -0.00922 -0.00748 0.69158 D20 -1.00583 -0.00026 0.00206 0.00631 0.00836 -0.99746 D21 -0.00620 0.00041 -0.00082 0.00519 0.00437 -0.00183 D22 -2.09050 -0.00073 0.00018 -0.00160 -0.00141 -2.09191 D23 -2.09331 -0.00102 0.00043 -0.00388 -0.00349 -2.09680 D24 2.04279 0.00002 0.00009 0.01213 0.01225 2.05504 D25 2.08832 0.00096 -0.00080 0.01030 0.00945 2.09777 D26 0.00402 -0.00018 0.00020 0.00351 0.00367 0.00769 D27 0.00120 -0.00048 0.00045 0.00123 0.00160 0.00280 D28 -2.14588 0.00057 0.00011 0.01724 0.01734 -2.12854 D29 2.09548 0.00128 -0.00069 0.01818 0.01751 2.11300 D30 0.01118 0.00013 0.00031 0.01138 0.01173 0.02292 D31 0.00837 -0.00016 0.00056 0.00911 0.00966 0.01803 D32 -2.13872 0.00089 0.00022 0.02512 0.02540 -2.11331 D33 -2.04785 0.00028 -0.00088 -0.00328 -0.00418 -2.05203 D34 2.15104 -0.00086 0.00011 -0.01007 -0.00996 2.14108 D35 2.14822 -0.00116 0.00036 -0.01235 -0.01203 2.13619 D36 0.00114 -0.00011 0.00003 0.00366 0.00371 0.00485 D37 2.98553 -0.00042 0.00008 -0.00304 -0.00297 2.98256 D38 0.96918 -0.00052 -0.00035 -0.00673 -0.00707 0.96212 D39 0.97834 -0.00013 0.00013 -0.00374 -0.00358 0.97476 D40 -1.03801 -0.00023 -0.00029 -0.00743 -0.00768 -1.04569 D41 -1.17186 -0.00012 -0.00006 -0.00035 -0.00045 -1.17230 D42 3.09498 -0.00022 -0.00048 -0.00404 -0.00455 3.09043 D43 -2.98968 0.00033 0.00010 -0.00314 -0.00314 -2.99282 D44 -0.97327 0.00060 0.00017 -0.00230 -0.00225 -0.97552 D45 -0.98610 0.00029 -0.00035 0.00041 0.00011 -0.98600 D46 1.03031 0.00056 -0.00028 0.00125 0.00099 1.03130 D47 1.16456 0.00026 -0.00014 -0.00328 -0.00339 1.16117 D48 -3.10221 0.00053 -0.00007 -0.00244 -0.00250 -3.10472 D49 0.00071 -0.00003 0.00012 0.00399 0.00410 0.00481 D50 -3.13843 0.00025 -0.00077 -0.01207 -0.01283 3.13192 D51 3.13518 -0.00030 0.00089 0.01764 0.01852 -3.12948 D52 -0.00396 -0.00001 0.00000 0.00158 0.00159 -0.00236 D53 1.03662 -0.00075 0.00011 -0.00698 -0.00686 1.02976 D54 -0.99480 -0.00063 0.00005 -0.00547 -0.00541 -1.00021 D55 -3.12134 -0.00070 -0.00065 -0.01917 -0.01982 -3.14116 D56 -2.09833 -0.00050 -0.00061 -0.01971 -0.02031 -2.11865 D57 2.15343 -0.00038 -0.00067 -0.01820 -0.01886 2.13456 D58 0.02689 -0.00046 -0.00137 -0.03190 -0.03326 -0.00638 D59 -1.03484 0.00041 -0.00045 -0.00133 -0.00177 -1.03662 D60 0.99171 0.00052 -0.00015 -0.00044 -0.00060 0.99110 D61 3.09964 0.00079 0.00024 0.01208 0.01228 3.11192 D62 2.10447 0.00015 0.00038 0.01360 0.01401 2.11848 D63 -2.15217 0.00026 0.00067 0.01449 0.01518 -2.13699 D64 -0.04423 0.00053 0.00107 0.02701 0.02806 -0.01617 D65 1.04754 0.00000 0.00039 0.00511 0.00548 1.05302 D66 -3.11086 0.00020 -0.00036 0.00283 0.00244 -3.10842 D67 -1.03167 -0.00007 -0.00187 -0.01751 -0.01936 -1.05102 D68 -0.94651 -0.00043 0.00018 -0.00113 -0.00095 -0.94746 D69 1.17828 -0.00023 -0.00057 -0.00341 -0.00399 1.17429 D70 -3.02572 -0.00050 -0.00208 -0.02375 -0.02579 -3.05150 D71 -3.09031 -0.00027 -0.00015 -0.00482 -0.00502 -3.09533 D72 -0.96552 -0.00007 -0.00091 -0.00710 -0.00806 -0.97358 D73 1.11367 -0.00034 -0.00242 -0.02744 -0.02986 1.08381 D74 -0.00569 0.00014 -0.00018 0.00041 0.00021 -0.00548 D75 2.07726 0.00102 -0.00078 0.00728 0.00641 2.08367 D76 -2.12302 0.00093 -0.00043 0.00806 0.00763 -2.11539 D77 -2.08607 -0.00090 0.00104 -0.00138 -0.00031 -2.08638 D78 -0.00312 -0.00002 0.00045 0.00549 0.00589 0.00277 D79 2.07978 -0.00011 0.00079 0.00627 0.00711 2.08689 D80 2.11318 -0.00077 0.00030 -0.00570 -0.00538 2.10780 D81 -2.08706 0.00011 -0.00029 0.00117 0.00082 -2.08624 D82 -0.00416 0.00002 0.00005 0.00195 0.00204 -0.00212 D83 2.11161 -0.00047 0.00087 0.00382 0.00440 2.11601 D84 0.00212 -0.00001 -0.00003 -0.00105 -0.00107 0.00105 D85 -2.11010 0.00011 -0.00091 -0.00876 -0.00961 -2.11970 D86 -1.03884 0.00009 0.00024 -0.00077 -0.00054 -1.03938 D87 0.95674 0.00047 0.00009 0.00183 0.00192 0.95866 D88 3.11890 0.00031 0.00092 0.01071 0.01167 3.13057 D89 3.11720 -0.00006 -0.00007 -0.00944 -0.00950 3.10769 D90 -1.17041 0.00032 -0.00021 -0.00684 -0.00704 -1.17745 D91 0.99175 0.00015 0.00062 0.00204 0.00270 0.99446 D92 1.03893 0.00015 0.00218 0.01886 0.02099 1.05992 D93 3.03451 0.00052 0.00203 0.02145 0.02345 3.05796 D94 -1.08652 0.00036 0.00286 0.03034 0.03320 -1.05332 D95 0.00212 -0.00001 -0.00003 -0.00105 -0.00107 0.00105 D96 -2.10708 0.00062 -0.00088 -0.00362 -0.00417 -2.11125 D97 2.11443 -0.00001 0.00133 0.01332 0.01439 2.12882 D98 -0.00289 0.00002 0.00004 0.00143 0.00146 -0.00143 Item Value Threshold Converged? Maximum Force 0.004882 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.088968 0.001800 NO RMS Displacement 0.011885 0.001200 NO Predicted change in Energy=-1.005023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409921 0.144176 0.960103 2 8 0 -3.200801 1.296222 1.048762 3 6 0 -2.381713 2.431294 0.997800 4 6 0 -0.921131 2.046036 0.920154 5 6 0 -0.940922 0.495163 0.892800 6 8 0 -3.017306 -0.913829 0.947360 7 8 0 -2.964069 3.503415 0.988940 8 6 0 1.213188 0.536954 2.020407 9 6 0 1.234839 1.881104 2.040807 10 6 0 -0.120257 2.523778 2.149019 11 6 0 -0.799042 1.982918 3.413273 12 6 0 -0.822230 0.462769 3.388837 13 6 0 -0.166454 -0.057741 2.103555 14 1 0 -0.062324 3.641894 2.193905 15 1 0 -0.226562 2.367318 4.292201 16 1 0 -0.267332 0.021398 4.252074 17 1 0 -0.170752 -1.170975 2.086188 18 1 0 2.129447 2.508152 1.999404 19 1 0 2.085051 -0.118681 1.957563 20 1 0 -1.885474 0.112736 3.446314 21 1 0 -1.849099 2.366394 3.480176 22 1 0 -0.505831 0.099172 -0.059569 23 1 0 -0.481364 2.468589 -0.017327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400201 0.000000 3 C 2.287603 1.400675 0.000000 4 C 2.415609 2.403261 1.512532 0.000000 5 C 1.511846 2.402722 2.415679 1.551241 0.000000 6 O 1.220022 2.219972 3.405344 3.627050 2.509901 7 O 3.404761 2.220658 1.220107 2.510434 3.626561 8 C 3.795449 4.582999 4.190175 2.836054 2.431755 9 C 4.179607 4.582701 3.803948 2.435420 2.823595 10 C 3.509784 3.493882 2.539299 1.542642 2.523262 11 C 3.463228 3.439610 2.922397 2.496905 2.930244 12 C 2.919078 3.439215 3.467584 2.934436 2.499067 13 C 2.526143 3.486125 3.510749 2.529003 1.539945 14 H 4.389477 4.082104 2.876767 2.215119 3.516635 15 H 4.562049 4.529155 3.937239 3.457795 3.946036 16 H 3.929737 4.526768 4.568206 3.953265 3.458742 17 H 2.830471 4.042835 4.364548 3.503122 2.189373 18 H 5.222489 5.548337 4.621654 3.268693 3.834562 19 H 4.611809 5.546900 5.232160 3.846992 3.266043 20 H 2.541117 2.979762 3.408399 3.324018 2.749338 21 H 3.406398 2.980629 2.539702 2.741800 3.319760 22 H 2.160397 3.150269 3.174233 2.218696 1.119429 23 H 3.174523 3.147433 2.154809 1.118399 2.221247 6 7 8 9 10 6 O 0.000000 7 O 4.417760 0.000000 8 C 4.599269 5.226212 0.000000 9 C 5.204615 4.622677 1.344479 0.000000 10 C 4.653387 3.223777 2.396265 1.503671 0.000000 11 C 4.403700 3.588404 2.842527 2.455749 1.533498 12 C 3.560084 4.426343 2.453779 2.839083 2.505528 13 C 3.193280 4.663780 1.504655 2.393048 2.582332 14 H 5.571392 3.145035 3.361203 2.192362 1.120515 15 H 5.453636 4.438039 3.253331 2.727796 2.151513 16 H 4.399789 5.481321 2.727283 3.256490 3.272060 17 H 3.076675 5.554862 2.199235 3.360495 3.695631 18 H 6.269435 5.287295 2.173844 1.093264 2.254728 19 H 5.261826 6.288992 1.092681 2.174610 3.447119 20 H 2.929104 4.324206 3.437278 3.852133 3.257620 21 H 4.305779 2.956727 3.854268 3.437727 2.187611 22 H 2.889219 4.327953 2.733674 3.258341 3.302308 23 H 4.336170 2.871805 3.279494 2.743430 2.196929 11 12 13 14 15 11 C 0.000000 12 C 1.520522 0.000000 13 C 2.505957 1.533924 0.000000 14 H 2.186735 3.480252 3.702202 0.000000 15 H 1.117144 2.190478 3.267215 2.460561 0.000000 16 H 2.198605 1.117094 2.152341 4.169661 2.346617 17 H 3.478929 2.188707 1.113378 4.815295 4.170027 18 H 3.294077 3.850521 3.444679 2.475290 3.290521 19 H 3.854063 3.292250 2.257056 4.336934 4.119985 20 H 2.163102 1.120855 2.187943 4.165016 2.924151 21 H 1.119888 2.164854 3.256195 2.544397 1.814390 22 H 3.961705 3.481927 2.195200 4.222051 4.915320 23 H 3.479341 3.967551 3.313556 2.538068 4.318241 16 17 18 19 20 16 H 0.000000 17 H 2.474296 0.000000 18 H 4.123472 4.339864 0.000000 19 H 3.289089 2.492491 2.627542 0.000000 20 H 1.809966 2.537346 4.893992 4.246763 0.000000 21 H 2.932033 4.156083 4.247542 4.896068 2.254206 22 H 4.318934 2.515914 4.121558 3.290736 3.767600 23 H 4.925682 4.215173 3.299258 4.144954 4.417961 21 22 23 21 H 0.000000 22 H 4.412988 0.000000 23 H 3.756817 2.369920 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 1.391622 1.149809 -0.205157 2 8 0 2.114573 0.014488 0.180784 3 6 0 1.411068 -1.137677 -0.192693 4 6 0 0.088039 -0.783958 -0.834746 5 6 0 0.076166 0.767206 -0.844585 6 8 0 1.927404 2.221159 0.026358 7 8 0 1.978335 -2.196306 0.022189 8 6 0 -2.345594 0.660740 -0.651771 9 6 0 -2.338145 -0.683714 -0.648049 10 6 0 -1.117335 -1.297560 -0.020480 11 6 0 -1.002508 -0.760475 1.411292 12 6 0 -1.011593 0.760009 1.405318 13 6 0 -1.124937 1.284737 -0.031600 14 1 0 -1.158792 -2.417231 -0.007349 15 1 0 -1.863205 -1.170501 1.993606 16 1 0 -1.871692 1.176082 1.984119 17 1 0 -1.143462 2.397925 -0.040461 18 1 0 -3.128213 -1.329862 -1.039855 19 1 0 -3.140081 1.297640 -1.048128 20 1 0 -0.065438 1.132761 1.876660 21 1 0 -0.052883 -1.121402 1.882558 22 1 0 0.038653 1.167451 -1.889342 23 1 0 0.061924 -1.202288 -1.871633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940861 0.9086037 0.6778021 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.7480586206 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=895364. SCF Done: E(RAM1) = -0.159173266604 A.U. after 12 cycles Convg = 0.9538D-08 -V/T = 0.9966 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 -0.001316300 0.001691401 0.000370959 2 8 0.002365917 0.000385579 -0.001951791 3 6 -0.000801126 -0.001594063 -0.001656183 4 6 -0.000772188 0.000551823 0.005185127 5 6 -0.002419530 0.000781338 0.002125015 6 8 0.000213134 0.000366807 -0.000055204 7 8 0.000407277 -0.000760434 0.001197870 8 6 -0.000566296 0.000092510 0.000808030 9 6 0.000643948 -0.000370236 0.001250324 10 6 -0.001431474 -0.000091692 -0.004636408 11 6 0.002589431 0.001034133 0.000127925 12 6 0.000276648 -0.002629909 -0.000877186 13 6 -0.000177968 0.004383022 -0.004362065 14 1 -0.000648080 -0.001645328 -0.002513476 15 1 -0.000850108 -0.001035353 0.002994146 16 1 -0.000267473 0.001887379 0.002905867 17 1 0.001163152 -0.002880627 -0.000448141 18 1 -0.000058526 0.000148479 -0.000077382 19 1 0.000077660 -0.000325716 0.000018578 20 1 0.000324588 -0.002381791 -0.000298430 21 1 0.000223065 0.002442607 0.000042869 22 1 0.000218115 -0.000331354 0.000156977 23 1 0.000806135 0.000281426 -0.000307420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185127 RMS 0.001689629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002191606 RMS 0.000576503 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 13 14 15 DE= -1.17D-03 DEPred=-1.01D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D+00 7.5454D-01 Trust test= 1.16D+00 RLast= 2.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00841 0.01064 0.01368 0.01481 0.01666 Eigenvalues --- 0.02005 0.02068 0.02274 0.02307 0.03104 Eigenvalues --- 0.03840 0.03970 0.04112 0.04404 0.04908 Eigenvalues --- 0.04947 0.05270 0.05602 0.06151 0.06564 Eigenvalues --- 0.06911 0.07059 0.07214 0.08035 0.08158 Eigenvalues --- 0.08411 0.09002 0.09511 0.10124 0.10671 Eigenvalues --- 0.11637 0.14076 0.15998 0.16002 0.17260 Eigenvalues --- 0.20411 0.21189 0.22090 0.23380 0.24295 Eigenvalues --- 0.25012 0.25272 0.25996 0.28242 0.28702 Eigenvalues --- 0.29581 0.29953 0.30498 0.30995 0.31325 Eigenvalues --- 0.32911 0.33604 0.33699 0.33831 0.36120 Eigenvalues --- 0.37232 0.37279 0.42509 0.45648 0.53591 Eigenvalues --- 0.66402 1.02970 1.11300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.97397922D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31777 -0.31777 Iteration 1 RMS(Cart)= 0.01009927 RMS(Int)= 0.00013320 Iteration 2 RMS(Cart)= 0.00011957 RMS(Int)= 0.00006524 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64600 -0.00190 -0.00061 0.00066 0.00008 2.64607 R2 2.85697 -0.00025 -0.00128 -0.00161 -0.00284 2.85413 R3 2.30551 -0.00042 0.00018 0.00034 0.00052 2.30602 R4 2.64689 -0.00219 -0.00012 -0.00020 -0.00036 2.64654 R5 2.85827 -0.00098 -0.00122 -0.00272 -0.00399 2.85428 R6 2.30567 -0.00087 0.00018 -0.00017 0.00000 2.30567 R7 2.93142 -0.00072 -0.00016 -0.00208 -0.00221 2.92921 R8 2.91517 -0.00134 -0.00248 -0.00237 -0.00484 2.91033 R9 4.18597 -0.00203 -0.00876 -0.01297 -0.02174 4.16423 R10 2.11347 0.00068 0.00108 0.00214 0.00322 2.11669 R11 2.91007 -0.00078 0.00056 -0.00234 -0.00178 2.90829 R12 4.13731 0.00083 -0.00746 -0.00231 -0.00976 4.12755 R13 2.11541 0.00007 0.00009 0.00093 0.00102 2.11644 R14 2.54070 -0.00053 0.00051 -0.00182 -0.00126 2.53944 R15 2.84339 -0.00063 -0.00057 -0.00083 -0.00138 2.84201 R16 2.06487 0.00026 -0.00018 0.00071 0.00053 2.06540 R17 2.84153 0.00015 -0.00021 0.00072 0.00053 2.84205 R18 2.06597 0.00004 -0.00030 0.00032 0.00003 2.06600 R19 2.89789 -0.00014 0.00290 -0.00062 0.00231 2.90020 R20 2.11747 -0.00053 -0.00130 -0.00191 -0.00320 2.11427 R21 4.06577 0.00182 0.00451 0.02690 0.03134 4.09711 R22 2.87337 0.00020 0.00089 0.00023 0.00111 2.87448 R23 2.11110 0.00023 0.00084 0.00146 0.00236 2.11345 R24 2.11628 0.00004 0.00174 0.00013 0.00190 2.11818 R25 2.89870 -0.00036 0.00323 -0.00025 0.00302 2.90171 R26 2.11100 0.00014 0.00078 0.00086 0.00169 2.11269 R27 2.11811 -0.00019 0.00225 -0.00009 0.00218 2.12029 R28 4.06734 0.00167 0.00454 0.02613 0.03059 4.09793 R29 2.10398 0.00208 -0.00276 0.00449 0.00173 2.10571 R30 4.25983 0.00184 0.04020 0.05187 0.09202 4.35185 A1 1.93974 -0.00008 0.00052 -0.00208 -0.00194 1.93780 A2 2.01858 0.00004 -0.00105 0.00173 0.00031 2.01889 A3 2.32485 0.00003 0.00164 0.00016 0.00144 2.32629 A4 1.91150 0.00041 -0.00101 0.00233 0.00118 1.91268 A5 1.93923 0.00029 0.00076 -0.00107 -0.00044 1.93879 A6 2.01887 -0.00025 -0.00144 0.00063 -0.00075 2.01812 A7 2.32451 -0.00004 0.00078 0.00040 0.00124 2.32575 A8 1.81650 -0.00028 -0.00054 0.00097 0.00033 1.81683 A9 1.96227 0.00056 0.00174 0.01126 0.01302 1.97529 A10 1.73287 0.00043 0.00210 0.00632 0.00841 1.74128 A11 1.90340 -0.00008 0.00195 -0.00220 -0.00020 1.90320 A12 1.90740 0.00027 -0.00025 0.00056 0.00030 1.90770 A13 2.39699 0.00046 0.00136 0.00315 0.00446 2.40145 A14 1.94762 -0.00002 0.00150 0.00043 0.00191 1.94953 A15 1.92473 -0.00043 -0.00408 -0.01015 -0.01422 1.91051 A16 1.62819 -0.00054 -0.00576 -0.00960 -0.01535 1.61284 A17 1.81699 -0.00033 0.00005 0.00157 0.00160 1.81859 A18 1.95014 0.00083 0.00146 0.00811 0.00955 1.95969 A19 1.71213 0.00066 0.00067 0.00776 0.00842 1.72055 A20 1.91071 -0.00014 0.00159 0.00038 0.00199 1.91270 A21 1.91631 -0.00018 0.00021 -0.00216 -0.00196 1.91435 A22 2.41393 0.00025 0.00133 -0.00021 0.00105 2.41498 A23 1.94304 0.00009 0.00125 0.00041 0.00162 1.94466 A24 1.92455 -0.00026 -0.00421 -0.00762 -0.01182 1.91272 A25 1.62864 -0.00055 -0.00449 -0.00934 -0.01382 1.61482 A26 1.99223 0.00009 -0.00013 -0.00018 -0.00033 1.99190 A27 2.19926 0.00018 0.00000 0.00106 0.00102 2.20027 A28 2.09168 -0.00026 0.00013 -0.00093 -0.00083 2.09085 A29 1.99751 -0.00027 -0.00029 -0.00222 -0.00253 1.99498 A30 2.19693 0.00030 -0.00041 0.00158 0.00114 2.19808 A31 2.08866 -0.00002 0.00068 0.00064 0.00130 2.08996 A32 1.85269 0.00049 0.00177 0.00650 0.00826 1.86094 A33 1.89411 0.00011 -0.00071 0.00222 0.00153 1.89564 A34 1.88335 -0.00041 0.00064 -0.00507 -0.00445 1.87890 A35 1.96360 -0.00005 -0.00099 -0.00268 -0.00363 1.95997 A36 1.91963 0.00020 0.00342 0.00601 0.00940 1.92903 A37 1.92422 -0.00024 -0.00060 -0.00181 -0.00241 1.92181 A38 1.87595 0.00123 0.00096 0.01837 0.01934 1.89529 A39 1.92146 -0.00059 -0.00622 -0.01034 -0.01655 1.90491 A40 1.94386 -0.00047 -0.00099 -0.01157 -0.01254 1.93132 A41 1.90604 0.00031 0.00985 0.01235 0.02227 1.92831 A42 1.89196 -0.00025 -0.00332 -0.00736 -0.01063 1.88133 A43 1.92431 -0.00021 -0.00084 -0.00114 -0.00198 1.92233 A44 1.95521 -0.00107 0.00232 -0.01628 -0.01393 1.94128 A45 1.90271 0.00053 0.00911 0.01346 0.02264 1.92536 A46 1.87660 0.00131 0.00081 0.01792 0.01873 1.89533 A47 1.92041 -0.00060 -0.00619 -0.00965 -0.01583 1.90458 A48 1.88408 0.00003 -0.00558 -0.00467 -0.01023 1.87385 A49 1.85020 0.00060 0.00097 0.00853 0.00949 1.85969 A50 1.89858 0.00006 -0.00090 -0.00070 -0.00158 1.89700 A51 1.87988 -0.00024 0.00018 -0.00374 -0.00356 1.87631 A52 1.97998 -0.00034 0.00082 -0.00508 -0.00424 1.97575 A53 1.92912 -0.00003 0.00309 0.00381 0.00686 1.93599 A54 1.23793 -0.00044 -0.00934 -0.01323 -0.02265 1.21528 A55 1.23650 -0.00040 -0.00961 -0.01257 -0.02226 1.21424 D1 0.03792 -0.00027 0.00806 -0.04445 -0.03639 0.00153 D2 -3.09925 0.00003 -0.01539 -0.00709 -0.02237 -3.12161 D3 -0.02135 0.00018 -0.00572 0.03342 0.02768 0.00633 D4 2.04568 0.00018 -0.00471 0.03585 0.03114 2.07682 D5 2.49952 0.00069 -0.00368 0.03899 0.03532 2.53485 D6 -2.10038 0.00032 -0.00797 0.03190 0.02394 -2.07644 D7 3.11477 -0.00018 0.02310 -0.01278 0.01032 3.12509 D8 -1.10139 -0.00018 0.02410 -0.01035 0.01378 -1.08762 D9 -0.64755 0.00033 0.02513 -0.00721 0.01796 -0.62959 D10 1.03574 -0.00005 0.02085 -0.01430 0.00658 1.04231 D11 -0.03920 0.00025 -0.00709 0.03701 0.02994 -0.00925 D12 3.07081 0.00024 -0.00458 0.03593 0.03134 3.10215 D13 0.02452 -0.00014 0.00330 -0.01509 -0.01178 0.01274 D14 -2.03771 -0.00058 0.00304 -0.02203 -0.01901 -2.05672 D15 -2.48905 -0.00080 0.00065 -0.02361 -0.02299 -2.51204 D16 2.10509 -0.00035 0.00568 -0.01513 -0.00948 2.09561 D17 -3.07803 -0.00013 0.00028 -0.01375 -0.01345 -3.09148 D18 1.14292 -0.00056 0.00002 -0.02069 -0.02067 1.12225 D19 0.69158 -0.00078 -0.00238 -0.02227 -0.02466 0.66693 D20 -0.99746 -0.00034 0.00266 -0.01379 -0.01115 -1.00861 D21 -0.00183 -0.00002 0.00139 -0.01051 -0.00914 -0.01097 D22 -2.09191 -0.00071 -0.00045 -0.01983 -0.02027 -2.11218 D23 -2.09680 -0.00094 -0.00111 -0.02633 -0.02748 -2.12428 D24 2.05504 -0.00032 0.00389 -0.00896 -0.00506 2.04998 D25 2.09777 0.00062 0.00300 0.00347 0.00644 2.10421 D26 0.00769 -0.00008 0.00117 -0.00585 -0.00469 0.00300 D27 0.00280 -0.00030 0.00051 -0.01235 -0.01190 -0.00910 D28 -2.12854 0.00031 0.00551 0.00501 0.01052 -2.11802 D29 2.11300 0.00076 0.00557 0.00494 0.01054 2.12353 D30 0.02292 0.00007 0.00373 -0.00438 -0.00060 0.02232 D31 0.01803 -0.00016 0.00307 -0.01088 -0.00780 0.01022 D32 -2.11331 0.00046 0.00807 0.00649 0.01461 -2.09870 D33 -2.05203 0.00025 -0.00133 -0.00868 -0.01003 -2.06206 D34 2.14108 -0.00045 -0.00316 -0.01800 -0.02116 2.11992 D35 2.13619 -0.00067 -0.00382 -0.02450 -0.02837 2.10782 D36 0.00485 -0.00006 0.00118 -0.00713 -0.00595 -0.00110 D37 2.98256 -0.00011 -0.00094 0.00926 0.00831 2.99087 D38 0.96212 0.00006 -0.00225 0.01074 0.00849 0.97060 D39 0.97476 -0.00025 -0.00114 0.00121 0.00009 0.97485 D40 -1.04569 -0.00008 -0.00244 0.00269 0.00027 -1.04542 D41 -1.17230 -0.00013 -0.00014 0.00696 0.00676 -1.16555 D42 3.09043 0.00005 -0.00145 0.00844 0.00693 3.09737 D43 -2.99282 0.00029 -0.00100 0.00135 0.00036 -2.99246 D44 -0.97552 0.00035 -0.00072 0.00106 0.00034 -0.97518 D45 -0.98600 0.00025 0.00003 0.00669 0.00672 -0.97928 D46 1.03130 0.00032 0.00032 0.00640 0.00670 1.03801 D47 1.16117 0.00008 -0.00108 0.00065 -0.00037 1.16080 D48 -3.10472 0.00014 -0.00080 0.00036 -0.00038 -3.10510 D49 0.00481 -0.00003 0.00130 -0.00336 -0.00206 0.00275 D50 3.13192 0.00039 -0.00408 -0.00360 -0.00769 3.12423 D51 -3.12948 -0.00032 0.00589 0.00465 0.01055 -3.11893 D52 -0.00236 0.00010 0.00051 0.00441 0.00492 0.00256 D53 1.02976 -0.00033 -0.00218 -0.00137 -0.00354 1.02622 D54 -1.00021 -0.00059 -0.00172 -0.00303 -0.00473 -1.00494 D55 -3.14116 -0.00016 -0.00630 -0.00185 -0.00812 3.13391 D56 -2.11865 -0.00006 -0.00646 -0.00883 -0.01528 -2.13393 D57 2.13456 -0.00032 -0.00599 -0.01049 -0.01647 2.11810 D58 -0.00638 0.00010 -0.01057 -0.00931 -0.01986 -0.02624 D59 -1.03662 0.00043 -0.00056 0.00561 0.00504 -1.03158 D60 0.99110 0.00060 -0.00019 0.00900 0.00879 0.99990 D61 3.11192 0.00053 0.00390 0.01138 0.01524 3.12716 D62 2.11848 0.00003 0.00445 0.00582 0.01028 2.12876 D63 -2.13699 0.00020 0.00482 0.00921 0.01404 -2.12295 D64 -0.01617 0.00014 0.00892 0.01159 0.02049 0.00432 D65 1.05302 -0.00012 0.00174 -0.00110 0.00063 1.05365 D66 -3.10842 -0.00007 0.00078 -0.00480 -0.00402 -3.11243 D67 -1.05102 0.00003 -0.00615 -0.00864 -0.01484 -1.06586 D68 -0.94746 -0.00053 -0.00030 -0.00722 -0.00751 -0.95497 D69 1.17429 -0.00048 -0.00127 -0.01092 -0.01216 1.16213 D70 -3.05150 -0.00039 -0.00819 -0.01476 -0.02298 -3.07448 D71 -3.09533 -0.00033 -0.00160 -0.00439 -0.00600 -3.10133 D72 -0.97358 -0.00028 -0.00256 -0.00809 -0.01064 -0.98423 D73 1.08381 -0.00018 -0.00949 -0.01194 -0.02147 1.06234 D74 -0.00548 0.00014 0.00007 0.00133 0.00140 -0.00407 D75 2.08367 0.00096 0.00204 0.01251 0.01454 2.09821 D76 -2.11539 0.00068 0.00242 0.00540 0.00780 -2.10760 D77 -2.08638 -0.00094 -0.00010 -0.01304 -0.01314 -2.09952 D78 0.00277 -0.00013 0.00187 -0.00186 0.00000 0.00277 D79 2.08689 -0.00041 0.00226 -0.00898 -0.00675 2.08014 D80 2.10780 -0.00054 -0.00171 -0.00469 -0.00637 2.10143 D81 -2.08624 0.00027 0.00026 0.00648 0.00677 -2.07947 D82 -0.00212 -0.00001 0.00065 -0.00063 0.00002 -0.00210 D83 2.11601 -0.00047 0.00140 -0.00056 0.00058 2.11659 D84 0.00105 0.00000 -0.00034 0.00030 -0.00003 0.00102 D85 -2.11970 0.00054 -0.00305 0.01145 0.00848 -2.11122 D86 -1.03938 -0.00019 -0.00017 -0.00396 -0.00412 -1.04350 D87 0.95866 0.00042 0.00061 0.00374 0.00434 0.96300 D88 3.13057 -0.00017 0.00371 -0.00266 0.00106 3.13163 D89 3.10769 0.00042 -0.00302 0.00529 0.00226 3.10996 D90 -1.17745 0.00103 -0.00224 0.01299 0.01073 -1.16673 D91 0.99446 0.00043 0.00086 0.00660 0.00745 1.00191 D92 1.05992 -0.00004 0.00667 0.00585 0.01255 1.07247 D93 3.05796 0.00057 0.00745 0.01355 0.02102 3.07898 D94 -1.05332 -0.00003 0.01055 0.00715 0.01774 -1.03558 D95 0.00105 0.00000 -0.00034 0.00030 -0.00003 0.00102 D96 -2.11125 0.00030 -0.00132 -0.00081 -0.00186 -2.11311 D97 2.12882 -0.00096 0.00457 -0.01429 -0.00984 2.11898 D98 -0.00143 -0.00001 0.00046 -0.00041 0.00005 -0.00138 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.065391 0.001800 NO RMS Displacement 0.010105 0.001200 NO Predicted change in Energy=-4.538966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418295 0.145067 0.962029 2 8 0 -3.208966 1.299535 1.014159 3 6 0 -2.387050 2.433152 0.987182 4 6 0 -0.928577 2.045483 0.924394 5 6 0 -0.950709 0.495822 0.896507 6 8 0 -3.026763 -0.912697 0.957454 7 8 0 -2.967809 3.506176 0.984663 8 6 0 1.214407 0.538921 2.018799 9 6 0 1.235647 1.882368 2.041767 10 6 0 -0.121815 2.521192 2.146964 11 6 0 -0.793112 1.981243 3.417075 12 6 0 -0.815463 0.460527 3.390775 13 6 0 -0.164687 -0.055570 2.099280 14 1 0 -0.064093 3.638084 2.178272 15 1 0 -0.224759 2.352144 4.306010 16 1 0 -0.263630 0.032430 4.263765 17 1 0 -0.164877 -1.169512 2.071193 18 1 0 2.129777 2.510652 2.009394 19 1 0 2.086664 -0.117607 1.966802 20 1 0 -1.871505 0.085464 3.445572 21 1 0 -1.835595 2.387779 3.483065 22 1 0 -0.511485 0.097515 -0.053633 23 1 0 -0.477363 2.470089 -0.008745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400241 0.000000 3 C 2.288437 1.400486 0.000000 4 C 2.415007 2.400973 1.510422 0.000000 5 C 1.510341 2.399900 2.413410 1.550070 0.000000 6 O 1.220294 2.220447 3.406585 3.626887 2.509510 7 O 3.405809 2.219976 1.220109 2.509128 3.624734 8 C 3.803736 4.599354 4.197957 2.838984 2.439083 9 C 4.187522 4.598941 3.813063 2.441105 2.830951 10 C 3.510536 3.508019 2.546397 1.540079 2.520483 11 C 3.469873 3.474923 2.940960 2.497186 2.929945 12 C 2.927011 3.475788 3.484021 2.933925 2.498182 13 C 2.532260 3.504487 3.517016 2.525531 1.539002 14 H 4.384368 4.088300 2.875185 2.203615 3.507538 15 H 4.567822 4.566154 3.961904 3.467668 3.949386 16 H 3.944202 4.565140 4.583490 3.955494 3.467742 17 H 2.834828 4.059555 4.369476 3.497796 2.184206 18 H 5.232392 5.564124 4.631701 3.278283 3.845446 19 H 4.623118 5.564128 5.242151 3.854511 3.278332 20 H 2.543721 3.028951 3.438184 3.329733 2.741166 21 H 3.424167 3.027527 2.556481 2.736173 3.324576 22 H 2.160961 3.140292 3.171158 2.219253 1.119970 23 H 3.180463 3.142958 2.154099 1.120104 2.222896 6 7 8 9 10 6 O 0.000000 7 O 4.419350 0.000000 8 C 4.606644 5.231153 0.000000 9 C 5.211167 4.628527 1.343811 0.000000 10 C 4.652446 3.228130 2.394016 1.503950 0.000000 11 C 4.406112 3.601577 2.840000 2.452981 1.534720 12 C 3.563235 4.438237 2.451293 2.836990 2.504906 13 C 3.198423 4.667536 1.503927 2.391621 2.577560 14 H 5.565736 3.142239 3.356309 2.188721 1.118821 15 H 5.451903 4.459535 3.254276 2.735009 2.168099 16 H 4.411333 5.489263 2.735141 3.256898 3.270305 17 H 3.081681 5.558690 2.196340 3.358021 3.691732 18 H 6.278200 5.294008 2.173871 1.093278 2.255815 19 H 5.272389 6.296356 1.092962 2.174799 3.445736 20 H 2.919192 4.354219 3.429891 3.854080 3.268114 21 H 4.323279 2.962217 3.855498 3.430060 2.177156 22 H 2.892999 4.327881 2.732859 3.260195 3.296769 23 H 4.344677 2.874484 3.271457 2.735767 2.185432 11 12 13 14 15 11 C 0.000000 12 C 1.521108 0.000000 13 C 2.506015 1.535521 0.000000 14 H 2.193450 3.483044 3.695868 0.000000 15 H 1.118390 2.182843 3.266551 2.491330 0.000000 16 H 2.189773 1.117988 2.168531 4.170113 2.320425 17 H 3.483294 2.195811 1.114296 4.809844 4.171337 18 H 3.287115 3.845214 3.443565 2.472386 3.292934 19 H 3.847281 3.283943 2.256099 4.333093 4.112693 20 H 2.181220 1.122007 2.178444 4.182570 2.930864 21 H 1.120891 2.182542 3.267529 2.530606 1.809226 22 H 3.958985 3.476799 2.186033 4.209180 4.916508 23 H 3.474898 3.963508 3.304617 2.513574 4.323752 16 17 18 19 20 16 H 0.000000 17 H 2.502357 0.000000 18 H 4.117302 4.337379 0.000000 19 H 3.289746 2.487335 2.628957 0.000000 20 H 1.804858 2.525166 4.894324 4.230260 0.000000 21 H 2.937386 4.176003 4.232137 4.894909 2.302900 22 H 4.324996 2.498075 4.129840 3.298305 3.754229 23 H 4.923638 4.203627 3.297228 4.144055 4.422937 21 22 23 21 H 0.000000 22 H 4.416651 0.000000 23 H 3.747574 2.373244 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 1.394375 1.150909 -0.199054 2 8 0 2.132070 0.016155 0.159854 3 6 0 1.419326 -1.137376 -0.190464 4 6 0 0.093801 -0.785794 -0.823509 5 6 0 0.082076 0.764155 -0.838915 6 8 0 1.925636 2.223622 0.037944 7 8 0 1.983528 -2.195349 0.035449 8 6 0 -2.348091 0.653325 -0.662478 9 6 0 -2.339335 -0.690409 -0.651044 10 6 0 -1.116339 -1.296091 -0.019146 11 6 0 -1.015939 -0.754512 1.413327 12 6 0 -1.027285 0.766490 1.399439 13 6 0 -1.129741 1.281318 -0.043572 14 1 0 -1.150675 -2.414374 -0.014233 15 1 0 -1.878382 -1.150094 2.005361 16 1 0 -1.890463 1.170202 1.984107 17 1 0 -1.149434 2.395167 -0.068239 18 1 0 -3.130316 -1.340554 -1.034343 19 1 0 -3.146936 1.288278 -1.053946 20 1 0 -0.089410 1.167319 1.867013 21 1 0 -0.073217 -1.135454 1.885086 22 1 0 0.042503 1.162516 -1.884895 23 1 0 0.059372 -1.210531 -1.859389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954526 0.9043915 0.6750867 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.4585818262 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=895364. SCF Done: E(RAM1) = -0.159716994591 A.U. after 12 cycles Convg = 0.4479D-08 -V/T = 0.9966 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 -0.001923038 0.001257576 -0.001414830 2 8 0.001969560 0.000033149 -0.000535849 3 6 -0.001387811 -0.001110697 -0.000993026 4 6 0.001504332 0.000240219 0.002884303 5 6 0.000435129 0.000481068 0.002293658 6 8 0.000548225 0.000948212 0.000366166 7 8 0.000387190 -0.000624698 0.000892044 8 6 -0.000245214 -0.000620789 0.000574608 9 6 0.000257186 0.000142615 0.000505097 10 6 -0.000606580 0.000309734 -0.001931067 11 6 0.000732033 0.001940682 -0.000174733 12 6 -0.001337135 -0.003395469 -0.001148858 13 6 -0.000399686 0.002838163 -0.001999154 14 1 -0.000682016 -0.000427247 -0.001130267 15 1 -0.000161919 -0.000264329 0.001062937 16 1 0.000439803 0.000994652 0.001167031 17 1 0.000934967 -0.002424624 0.000440387 18 1 -0.000165869 0.000173402 -0.000208352 19 1 -0.000021521 -0.000182000 -0.000316448 20 1 0.000308574 0.000157135 0.000130754 21 1 -0.000001656 -0.000072132 0.000396253 22 1 -0.000521898 -0.000001546 -0.000383436 23 1 -0.000062658 -0.000393075 -0.000477216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395469 RMS 0.001110290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001847305 RMS 0.000382081 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -5.44D-04 DEPred=-4.54D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D+00 5.7152D-01 Trust test= 1.20D+00 RLast= 1.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00788 0.01066 0.01471 0.01481 0.01632 Eigenvalues --- 0.01952 0.02006 0.02263 0.02336 0.03200 Eigenvalues --- 0.03908 0.03951 0.04291 0.04388 0.04859 Eigenvalues --- 0.04943 0.05256 0.05603 0.06090 0.06253 Eigenvalues --- 0.06878 0.07087 0.07132 0.08063 0.08138 Eigenvalues --- 0.08445 0.08928 0.09529 0.09934 0.10699 Eigenvalues --- 0.11607 0.14104 0.15991 0.16009 0.17326 Eigenvalues --- 0.20266 0.21070 0.22105 0.23352 0.24215 Eigenvalues --- 0.25001 0.25205 0.26007 0.28220 0.28808 Eigenvalues --- 0.29344 0.29942 0.30483 0.30940 0.31334 Eigenvalues --- 0.32718 0.33654 0.33693 0.33944 0.36090 Eigenvalues --- 0.37221 0.37298 0.42561 0.45700 0.53576 Eigenvalues --- 0.65820 1.03017 1.11150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-6.10056291D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23591 -0.21143 -0.02448 Iteration 1 RMS(Cart)= 0.00452159 RMS(Int)= 0.00003287 Iteration 2 RMS(Cart)= 0.00004001 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64607 -0.00177 -0.00003 -0.00277 -0.00281 2.64326 R2 2.85413 0.00020 -0.00077 0.00113 0.00036 2.85450 R3 2.30602 -0.00110 0.00014 -0.00065 -0.00052 2.30551 R4 2.64654 -0.00185 -0.00009 -0.00281 -0.00292 2.64362 R5 2.85428 -0.00010 -0.00104 0.00011 -0.00092 2.85336 R6 2.30567 -0.00074 0.00001 -0.00022 -0.00021 2.30547 R7 2.92921 -0.00054 -0.00053 -0.00115 -0.00167 2.92754 R8 2.91033 -0.00123 -0.00133 -0.00394 -0.00527 2.90506 R9 4.16423 -0.00103 -0.00580 -0.00280 -0.00860 4.15563 R10 2.11669 0.00022 0.00084 0.00089 0.00174 2.11843 R11 2.90829 -0.00086 -0.00038 -0.00315 -0.00353 2.90476 R12 4.12755 0.00097 -0.00288 0.00697 0.00409 4.13165 R13 2.11644 0.00012 0.00025 0.00065 0.00090 2.11734 R14 2.53944 0.00049 -0.00026 0.00156 0.00131 2.54075 R15 2.84201 -0.00031 -0.00037 -0.00050 -0.00086 2.84115 R16 2.06540 0.00011 0.00011 0.00024 0.00035 2.06575 R17 2.84205 0.00006 0.00011 0.00005 0.00016 2.84222 R18 2.06600 -0.00003 -0.00002 -0.00014 -0.00015 2.06584 R19 2.90020 0.00010 0.00077 0.00183 0.00261 2.90281 R20 2.11427 0.00004 -0.00086 0.00120 0.00034 2.11461 R21 4.09711 0.00063 0.00774 0.00623 0.01396 4.11107 R22 2.87448 0.00120 0.00033 0.00567 0.00599 2.88047 R23 2.11345 0.00021 0.00062 0.00075 0.00139 2.11484 R24 2.11818 -0.00011 0.00058 0.00000 0.00058 2.11876 R25 2.90171 -0.00022 0.00096 0.00048 0.00146 2.90317 R26 2.11269 0.00033 0.00046 0.00135 0.00183 2.11452 R27 2.12029 -0.00045 0.00069 -0.00136 -0.00067 2.11961 R28 4.09793 0.00056 0.00757 0.00591 0.01345 4.11138 R29 2.10571 0.00158 0.00020 0.00349 0.00368 2.10940 R30 4.35185 0.00032 0.02480 -0.01027 0.01452 4.36637 A1 1.93780 0.00026 -0.00042 0.00073 0.00024 1.93805 A2 2.01889 -0.00015 -0.00001 -0.00027 -0.00029 2.01860 A3 2.32629 -0.00010 0.00047 -0.00030 0.00015 2.32645 A4 1.91268 0.00024 0.00020 0.00026 0.00038 1.91306 A5 1.93879 0.00025 -0.00005 0.00027 0.00018 1.93896 A6 2.01812 -0.00014 -0.00029 0.00014 -0.00014 2.01799 A7 2.32575 -0.00011 0.00035 -0.00021 0.00015 2.32590 A8 1.81683 -0.00025 0.00004 0.00012 0.00013 1.81695 A9 1.97529 0.00005 0.00320 -0.00019 0.00302 1.97830 A10 1.74128 -0.00001 0.00215 -0.00149 0.00064 1.74192 A11 1.90320 0.00003 0.00010 -0.00078 -0.00066 1.90253 A12 1.90770 0.00039 0.00005 0.00240 0.00245 1.91014 A13 2.40145 0.00053 0.00116 0.00312 0.00426 2.40571 A14 1.94953 -0.00021 0.00057 -0.00224 -0.00168 1.94784 A15 1.91051 -0.00003 -0.00367 0.00058 -0.00309 1.90742 A16 1.61284 -0.00010 -0.00406 0.00070 -0.00335 1.60949 A17 1.81859 -0.00050 0.00038 -0.00130 -0.00095 1.81765 A18 1.95969 0.00051 0.00237 0.00558 0.00795 1.96765 A19 1.72055 0.00051 0.00204 0.00640 0.00844 1.72899 A20 1.91270 -0.00018 0.00059 -0.00558 -0.00497 1.90773 A21 1.91435 0.00012 -0.00045 0.00064 0.00018 1.91453 A22 2.41498 0.00033 0.00035 -0.00043 -0.00012 2.41486 A23 1.94466 -0.00004 0.00048 -0.00069 -0.00023 1.94443 A24 1.91272 0.00006 -0.00311 0.00125 -0.00186 1.91086 A25 1.61482 -0.00017 -0.00361 0.00006 -0.00354 1.61128 A26 1.99190 -0.00001 -0.00009 0.00105 0.00095 1.99285 A27 2.20027 0.00016 0.00024 0.00019 0.00043 2.20070 A28 2.09085 -0.00015 -0.00019 -0.00116 -0.00135 2.08949 A29 1.99498 -0.00007 -0.00062 0.00028 -0.00035 1.99463 A30 2.19808 0.00027 0.00024 0.00116 0.00140 2.19947 A31 2.08996 -0.00020 0.00036 -0.00137 -0.00101 2.08894 A32 1.86094 -0.00020 0.00208 -0.00175 0.00033 1.86127 A33 1.89564 0.00004 0.00031 -0.00011 0.00020 1.89584 A34 1.87890 0.00000 -0.00100 -0.00106 -0.00206 1.87683 A35 1.95997 0.00011 -0.00093 0.00125 0.00033 1.96030 A36 1.92903 0.00002 0.00248 0.00166 0.00414 1.93317 A37 1.92181 -0.00020 -0.00061 0.00034 -0.00028 1.92153 A38 1.89529 0.00027 0.00464 0.00288 0.00753 1.90282 A39 1.90491 0.00029 -0.00438 0.00395 -0.00043 1.90447 A40 1.93132 0.00003 -0.00303 -0.00129 -0.00432 1.92700 A41 1.92831 -0.00028 0.00601 -0.00504 0.00099 1.92931 A42 1.88133 -0.00010 -0.00276 -0.00065 -0.00340 1.87793 A43 1.92233 -0.00016 -0.00053 -0.00094 -0.00148 1.92084 A44 1.94128 -0.00049 -0.00311 -0.00728 -0.01037 1.93091 A45 1.92536 -0.00007 0.00604 -0.00275 0.00331 1.92867 A46 1.89533 0.00036 0.00448 0.00317 0.00764 1.90298 A47 1.90458 0.00023 -0.00421 0.00421 0.00000 1.90458 A48 1.87385 0.00016 -0.00284 0.00399 0.00116 1.87501 A49 1.85969 -0.00011 0.00231 -0.00065 0.00166 1.86135 A50 1.89700 0.00004 -0.00044 -0.00054 -0.00098 1.89603 A51 1.87631 0.00016 -0.00083 0.00018 -0.00065 1.87566 A52 1.97575 -0.00028 -0.00094 -0.00360 -0.00453 1.97122 A53 1.93599 -0.00019 0.00186 -0.00052 0.00133 1.93732 A54 1.21528 0.00018 -0.00606 0.00343 -0.00265 1.21263 A55 1.21424 0.00017 -0.00599 0.00435 -0.00166 1.21258 D1 0.00153 0.00019 -0.00796 -0.00581 -0.01376 -0.01223 D2 -3.12161 0.00005 -0.00646 -0.01320 -0.01965 -3.14126 D3 0.00633 -0.00024 0.00609 0.00143 0.00751 0.01385 D4 2.07682 -0.00014 0.00698 0.00426 0.01125 2.08807 D5 2.53485 0.00018 0.00805 0.00429 0.01236 2.54720 D6 -2.07644 0.00016 0.00503 0.00569 0.01072 -2.06572 D7 3.12509 -0.00007 0.00421 0.01059 0.01480 3.13988 D8 -1.08762 0.00004 0.00511 0.01343 0.01854 -1.06908 D9 -0.62959 0.00035 0.00617 0.01345 0.01964 -0.60995 D10 1.04231 0.00033 0.00316 0.01485 0.01800 1.06032 D11 -0.00925 -0.00005 0.00652 0.00797 0.01449 0.00523 D12 3.10215 -0.00006 0.00704 0.01374 0.02078 3.12293 D13 0.01274 -0.00011 -0.00253 -0.00675 -0.00927 0.00347 D14 -2.05672 -0.00045 -0.00425 -0.00962 -0.01388 -2.07060 D15 -2.51204 -0.00058 -0.00537 -0.00962 -0.01500 -2.52704 D16 2.09561 -0.00047 -0.00180 -0.00967 -0.01148 2.08413 D17 -3.09148 -0.00009 -0.00315 -0.01391 -0.01706 -3.10853 D18 1.12225 -0.00043 -0.00488 -0.01678 -0.02166 1.10059 D19 0.66693 -0.00057 -0.00600 -0.01678 -0.02278 0.64415 D20 -1.00861 -0.00046 -0.00243 -0.01683 -0.01926 -1.02787 D21 -0.01097 0.00021 -0.00205 0.00307 0.00102 -0.00995 D22 -2.11218 -0.00017 -0.00482 -0.00308 -0.00789 -2.12008 D23 -2.12428 -0.00031 -0.00657 -0.00607 -0.01265 -2.13693 D24 2.04998 -0.00031 -0.00089 -0.00463 -0.00552 2.04446 D25 2.10421 0.00033 0.00175 0.00414 0.00588 2.11009 D26 0.00300 -0.00005 -0.00102 -0.00201 -0.00303 -0.00003 D27 -0.00910 -0.00019 -0.00277 -0.00501 -0.00779 -0.01689 D28 -2.11802 -0.00019 0.00291 -0.00356 -0.00066 -2.11868 D29 2.12353 0.00034 0.00291 0.00367 0.00660 2.13013 D30 0.02232 -0.00004 0.00015 -0.00248 -0.00232 0.02001 D31 0.01022 -0.00017 -0.00160 -0.00547 -0.00707 0.00315 D32 -2.09870 -0.00018 0.00407 -0.00402 0.00006 -2.09864 D33 -2.06206 0.00042 -0.00247 0.00503 0.00255 -2.05950 D34 2.11992 0.00004 -0.00524 -0.00112 -0.00636 2.11356 D35 2.10782 -0.00009 -0.00699 -0.00412 -0.01111 2.09670 D36 -0.00110 -0.00010 -0.00131 -0.00267 -0.00399 -0.00509 D37 2.99087 -0.00005 0.00189 0.00206 0.00395 2.99482 D38 0.97060 0.00003 0.00183 0.00425 0.00608 0.97668 D39 0.97485 -0.00002 -0.00007 0.00048 0.00042 0.97527 D40 -1.04542 0.00006 -0.00012 0.00267 0.00255 -1.04287 D41 -1.16555 0.00001 0.00158 0.00135 0.00292 -1.16263 D42 3.09737 0.00009 0.00152 0.00354 0.00505 3.10242 D43 -2.99246 0.00023 0.00001 0.00032 0.00032 -2.99214 D44 -0.97518 0.00038 0.00003 -0.00008 -0.00006 -0.97523 D45 -0.97928 0.00000 0.00159 0.00241 0.00399 -0.97529 D46 1.03801 0.00014 0.00161 0.00201 0.00361 1.04162 D47 1.16080 0.00007 -0.00017 0.00277 0.00261 1.16342 D48 -3.10510 0.00022 -0.00015 0.00237 0.00223 -3.10286 D49 0.00275 -0.00001 -0.00039 -0.00042 -0.00081 0.00194 D50 3.12423 0.00025 -0.00213 0.00363 0.00150 3.12574 D51 -3.11893 -0.00024 0.00294 -0.00540 -0.00246 -3.12138 D52 0.00256 0.00002 0.00120 -0.00135 -0.00014 0.00242 D53 1.02622 -0.00017 -0.00100 -0.00119 -0.00220 1.02402 D54 -1.00494 -0.00023 -0.00125 -0.00033 -0.00157 -1.00652 D55 3.13391 0.00007 -0.00240 0.00255 0.00015 3.13405 D56 -2.13393 0.00005 -0.00410 0.00346 -0.00064 -2.13457 D57 2.11810 -0.00001 -0.00435 0.00432 -0.00002 2.11807 D58 -0.02624 0.00029 -0.00550 0.00720 0.00170 -0.02454 D59 -1.03158 0.00021 0.00114 0.00175 0.00289 -1.02869 D60 0.99990 0.00016 0.00206 0.00023 0.00228 1.00218 D61 3.12716 0.00025 0.00390 0.00237 0.00626 3.13342 D62 2.12876 -0.00003 0.00277 -0.00206 0.00071 2.12947 D63 -2.12295 -0.00009 0.00368 -0.00359 0.00010 -2.12285 D64 0.00432 0.00001 0.00552 -0.00144 0.00408 0.00840 D65 1.05365 -0.00033 0.00028 -0.00302 -0.00274 1.05091 D66 -3.11243 -0.00024 -0.00089 -0.00258 -0.00346 -3.11589 D67 -1.06586 -0.00005 -0.00397 0.00047 -0.00352 -1.06938 D68 -0.95497 -0.00012 -0.00179 -0.00036 -0.00216 -0.95712 D69 1.16213 -0.00003 -0.00297 0.00008 -0.00288 1.15926 D70 -3.07448 0.00016 -0.00605 0.00312 -0.00293 -3.07742 D71 -3.10133 -0.00027 -0.00154 -0.00226 -0.00379 -3.10512 D72 -0.98423 -0.00018 -0.00271 -0.00181 -0.00452 -0.98874 D73 1.06234 0.00001 -0.00579 0.00123 -0.00457 1.05777 D74 -0.00407 0.00009 0.00034 0.00096 0.00130 -0.00278 D75 2.09821 0.00011 0.00359 -0.00045 0.00315 2.10136 D76 -2.10760 -0.00005 0.00203 -0.00190 0.00012 -2.10748 D77 -2.09952 -0.00014 -0.00311 -0.00201 -0.00513 -2.10464 D78 0.00277 -0.00011 0.00014 -0.00343 -0.00327 -0.00050 D79 2.08014 -0.00028 -0.00142 -0.00488 -0.00630 2.07384 D80 2.10143 0.00014 -0.00163 0.00285 0.00122 2.10265 D81 -2.07947 0.00017 0.00162 0.00144 0.00307 -2.07640 D82 -0.00210 0.00001 0.00006 -0.00001 0.00004 -0.00205 D83 2.11659 -0.00023 0.00024 -0.00020 -0.00002 2.11657 D84 0.00102 0.00000 -0.00003 0.00001 -0.00003 0.00100 D85 -2.11122 0.00019 0.00177 0.00501 0.00679 -2.10442 D86 -1.04350 0.00013 -0.00099 -0.00009 -0.00107 -1.04457 D87 0.96300 0.00010 0.00107 -0.00103 0.00004 0.96304 D88 3.13163 -0.00025 0.00054 -0.00573 -0.00520 3.12643 D89 3.10996 0.00061 0.00030 0.00746 0.00778 3.11773 D90 -1.16673 0.00058 0.00236 0.00652 0.00888 -1.15784 D91 1.00191 0.00022 0.00182 0.00182 0.00365 1.00555 D92 1.07247 0.00009 0.00348 -0.00139 0.00210 1.07457 D93 3.07898 0.00006 0.00553 -0.00233 0.00320 3.08218 D94 -1.03558 -0.00029 0.00500 -0.00704 -0.00203 -1.03761 D95 0.00102 0.00000 -0.00003 0.00001 -0.00002 0.00100 D96 -2.11311 0.00009 -0.00054 0.00021 -0.00027 -2.11339 D97 2.11898 -0.00054 -0.00197 -0.00800 -0.00999 2.10899 D98 -0.00138 0.00000 0.00005 -0.00001 0.00003 -0.00135 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.037390 0.001800 NO RMS Displacement 0.004523 0.001200 NO Predicted change in Energy=-1.055904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421451 0.147554 0.956978 2 8 0 -3.209731 1.302424 0.994373 3 6 0 -2.386459 2.433410 0.982814 4 6 0 -0.928706 2.043893 0.926833 5 6 0 -0.952576 0.495132 0.899449 6 8 0 -3.031613 -0.908913 0.962616 7 8 0 -2.965204 3.507357 0.992385 8 6 0 1.213866 0.539540 2.018332 9 6 0 1.234856 1.883676 2.041797 10 6 0 -0.123128 2.521787 2.145817 11 6 0 -0.792197 1.981280 3.418534 12 6 0 -0.814483 0.457398 3.391757 13 6 0 -0.164149 -0.056380 2.098197 14 1 0 -0.066795 3.639084 2.171160 15 1 0 -0.226367 2.347664 4.311863 16 1 0 -0.260579 0.039474 4.269594 17 1 0 -0.158006 -1.172235 2.069393 18 1 0 2.127864 2.513369 2.008596 19 1 0 2.086061 -0.117259 1.964846 20 1 0 -1.868788 0.078821 3.448504 21 1 0 -1.834462 2.388831 3.486903 22 1 0 -0.514484 0.096121 -0.051480 23 1 0 -0.473527 2.466228 -0.006516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398753 0.000000 3 C 2.286270 1.398943 0.000000 4 C 2.413565 2.399461 1.509934 0.000000 5 C 1.510534 2.399058 2.412445 1.549187 0.000000 6 O 1.220022 2.218726 3.404080 3.625267 2.509527 7 O 3.403704 2.218452 1.220000 2.508656 3.623922 8 C 3.807316 4.604204 4.197783 2.836382 2.438717 9 C 4.190409 4.603184 3.812816 2.439224 2.831584 10 C 3.511781 3.512804 2.546184 1.537290 2.519672 11 C 3.475094 3.490254 2.945984 2.496223 2.929189 12 C 2.933683 3.492668 3.489805 2.933576 2.496416 13 C 2.537594 3.512883 3.518777 2.523448 1.537134 14 H 4.382856 4.089359 2.871699 2.199063 3.505181 15 H 4.573197 4.582437 3.969372 3.470445 3.950168 16 H 3.956573 4.584715 4.588378 3.954509 3.470498 17 H 2.846488 4.073406 4.375767 3.498986 2.186372 18 H 5.234429 5.566414 4.630090 3.276162 3.846115 19 H 4.626400 5.568009 5.241539 3.851865 3.277713 20 H 2.553010 3.052555 3.448435 3.332280 2.740519 21 H 3.430510 3.047024 2.564595 2.737397 3.325468 22 H 2.157813 3.132624 3.168119 2.218669 1.120447 23 H 3.177889 3.137360 2.153870 1.121023 2.221594 6 7 8 9 10 6 O 0.000000 7 O 4.416870 0.000000 8 C 4.608323 5.227345 0.000000 9 C 5.212095 4.623647 1.344505 0.000000 10 C 4.650694 3.221670 2.394391 1.504036 0.000000 11 C 4.404513 3.596814 2.839625 2.452320 1.536103 12 C 3.561347 4.436761 2.450968 2.838389 2.508394 13 C 3.199798 4.665721 1.503471 2.392532 2.578933 14 H 5.561924 3.131715 3.357175 2.189175 1.119003 15 H 5.449051 4.457023 3.256359 2.739281 2.175485 16 H 4.417484 5.484643 2.737195 3.255838 3.269740 17 H 3.090617 5.562275 2.194268 3.358484 3.694978 18 H 6.279036 5.287726 2.175199 1.093197 2.255186 19 H 5.274634 6.292758 1.093146 2.175825 3.446422 20 H 2.916748 4.357696 3.429346 3.856025 3.272982 21 H 4.322072 2.958429 3.856019 3.429902 2.178269 22 H 2.893860 4.328074 2.732752 3.261495 3.296230 23 H 4.344491 2.879272 3.264878 2.730114 2.181376 11 12 13 14 15 11 C 0.000000 12 C 1.524280 0.000000 13 C 2.507945 1.536294 0.000000 14 H 2.197832 3.488843 3.697466 0.000000 15 H 1.119124 2.183022 3.268580 2.505162 0.000000 16 H 2.185756 1.118958 2.175649 4.171111 2.308831 17 H 3.488128 2.198935 1.116244 4.813260 4.174092 18 H 3.286001 3.846760 3.444555 2.471880 3.297712 19 H 3.847264 3.283209 2.254979 4.334452 4.114810 20 H 2.186161 1.121651 2.178854 4.189781 2.930971 21 H 1.121200 2.186285 3.270704 2.533567 1.807823 22 H 3.958781 3.475112 2.183370 4.206322 4.918458 23 H 3.473858 3.962311 3.299861 2.506650 4.327071 16 17 18 19 20 16 H 0.000000 17 H 2.513890 0.000000 18 H 4.115450 4.337347 0.000000 19 H 3.292893 2.481882 2.631324 0.000000 20 H 1.806121 2.528610 4.896284 4.228536 0.000000 21 H 2.934142 4.183424 4.230950 4.895676 2.310584 22 H 4.328898 2.496779 4.131465 3.297565 3.752910 23 H 4.921341 4.200877 3.290917 4.136685 4.425340 21 22 23 21 H 0.000000 22 H 4.418034 0.000000 23 H 3.749948 2.370888 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 1.398932 1.148893 -0.200631 2 8 0 2.139743 0.013890 0.145022 3 6 0 1.419897 -1.137265 -0.192177 4 6 0 0.093078 -0.783970 -0.820378 5 6 0 0.082931 0.765114 -0.835113 6 8 0 1.927554 2.220259 0.046729 7 8 0 1.977129 -2.196333 0.045033 8 6 0 -2.347287 0.653249 -0.665207 9 6 0 -2.338612 -0.691170 -0.652802 10 6 0 -1.115502 -1.296031 -0.020135 11 6 0 -1.019859 -0.753558 1.413806 12 6 0 -1.031012 0.770609 1.398985 13 6 0 -1.130409 1.282728 -0.046024 14 1 0 -1.146296 -2.414611 -0.019855 15 1 0 -1.882593 -1.144358 2.009964 16 1 0 -1.898390 1.164296 1.986124 17 1 0 -1.155556 2.398333 -0.074214 18 1 0 -3.127795 -1.342732 -1.037170 19 1 0 -3.144968 1.288444 -1.059163 20 1 0 -0.096124 1.174942 1.868666 21 1 0 -0.078849 -1.135489 1.888905 22 1 0 0.045976 1.163905 -1.881536 23 1 0 0.056231 -1.206843 -1.857930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960349 0.9036157 0.6747249 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.4084975473 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=895364. SCF Done: E(RAM1) = -0.159851700758 A.U. after 12 cycles Convg = 0.2792D-08 -V/T = 0.9966 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 -0.000771770 0.000199710 -0.000308218 2 8 0.000420486 0.000045398 -0.000320572 3 6 -0.000862509 0.000121790 -0.000431028 4 6 0.001464226 0.000523025 0.000874489 5 6 0.000357451 -0.000046532 0.000776712 6 8 0.000241053 0.000141980 -0.000058283 7 8 0.000217304 -0.000088030 0.000494756 8 6 0.000249098 0.000526482 0.000348525 9 6 0.000252072 -0.000768678 0.000335683 10 6 -0.000233678 0.000098442 0.000484368 11 6 0.000167106 0.000779475 -0.000469198 12 6 -0.000574578 -0.001254416 -0.000843849 13 6 -0.000651016 0.001482131 -0.000049060 14 1 -0.000662460 -0.000570711 -0.000550621 15 1 0.000001966 -0.000107951 0.000042687 16 1 0.000232171 0.000392996 0.000082175 17 1 0.000484806 -0.001191255 0.000478011 18 1 -0.000065764 0.000046103 -0.000129947 19 1 -0.000032922 0.000002130 -0.000226539 20 1 0.000326798 0.000411754 0.000085669 21 1 0.000193046 -0.000357014 0.000157333 22 1 -0.000399363 0.000119122 -0.000403737 23 1 -0.000353524 -0.000505950 -0.000369357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482131 RMS 0.000517191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000765347 RMS 0.000165547 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.35D-04 DEPred=-1.06D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 8.96D-02 DXNew= 5.0454D+00 2.6872D-01 Trust test= 1.28D+00 RLast= 8.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00749 0.01068 0.01441 0.01456 0.01543 Eigenvalues --- 0.01780 0.02007 0.02261 0.02374 0.03246 Eigenvalues --- 0.03786 0.03926 0.04198 0.04473 0.04767 Eigenvalues --- 0.04952 0.05154 0.05611 0.05820 0.06463 Eigenvalues --- 0.06889 0.07042 0.07159 0.08046 0.08104 Eigenvalues --- 0.08410 0.08932 0.09484 0.09832 0.10702 Eigenvalues --- 0.11570 0.14129 0.15979 0.15996 0.17324 Eigenvalues --- 0.20424 0.21130 0.22212 0.23261 0.23813 Eigenvalues --- 0.24996 0.25404 0.26215 0.28187 0.28690 Eigenvalues --- 0.28886 0.29935 0.30276 0.30807 0.31354 Eigenvalues --- 0.33184 0.33369 0.33696 0.33785 0.36055 Eigenvalues --- 0.37266 0.37296 0.42547 0.45582 0.54973 Eigenvalues --- 0.65848 1.03013 1.10983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.52827003D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54288 -0.55988 -0.08928 0.10628 Iteration 1 RMS(Cart)= 0.00355229 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64326 -0.00017 -0.00133 0.00070 -0.00064 2.64262 R2 2.85450 0.00029 0.00068 0.00051 0.00117 2.85567 R3 2.30551 -0.00024 -0.00035 0.00008 -0.00026 2.30524 R4 2.64362 -0.00027 -0.00154 0.00069 -0.00084 2.64278 R5 2.85336 0.00040 -0.00002 0.00083 0.00082 2.85418 R6 2.30547 -0.00018 -0.00017 0.00000 -0.00017 2.30530 R7 2.92754 -0.00016 -0.00081 -0.00022 -0.00104 2.92650 R8 2.90506 -0.00022 -0.00195 0.00119 -0.00076 2.90430 R9 4.15563 -0.00060 -0.00137 -0.00504 -0.00641 4.14922 R10 2.11843 -0.00003 0.00053 -0.00022 0.00030 2.11873 R11 2.90476 -0.00016 -0.00207 -0.00013 -0.00222 2.90254 R12 4.13165 0.00058 0.00488 0.00057 0.00545 4.13710 R13 2.11734 0.00014 0.00044 0.00036 0.00080 2.11814 R14 2.54075 -0.00059 0.00056 -0.00164 -0.00108 2.53967 R15 2.84115 0.00017 -0.00025 0.00130 0.00105 2.84220 R16 2.06575 -0.00002 0.00024 -0.00026 -0.00002 2.06573 R17 2.84222 0.00021 0.00015 0.00068 0.00082 2.84304 R18 2.06584 -0.00002 0.00002 -0.00016 -0.00014 2.06570 R19 2.90281 -0.00041 0.00041 -0.00187 -0.00146 2.90136 R20 2.11461 -0.00022 0.00068 -0.00092 -0.00024 2.11437 R21 4.11107 -0.00016 0.00554 -0.00215 0.00339 4.11446 R22 2.88047 0.00024 0.00294 -0.00058 0.00236 2.88283 R23 2.11484 0.00012 0.00043 -0.00001 0.00042 2.11525 R24 2.11876 -0.00024 -0.00030 -0.00047 -0.00077 2.11799 R25 2.90317 -0.00048 -0.00034 -0.00152 -0.00185 2.90133 R26 2.11452 0.00014 0.00071 0.00001 0.00072 2.11524 R27 2.11961 -0.00038 -0.00115 -0.00050 -0.00166 2.11795 R28 4.11138 -0.00014 0.00526 -0.00207 0.00319 4.11457 R29 2.10940 0.00077 0.00289 0.00053 0.00342 2.11282 R30 4.36637 -0.00017 -0.00713 0.00163 -0.00548 4.36090 A1 1.93805 0.00005 -0.00001 -0.00005 -0.00006 1.93799 A2 2.01860 0.00014 0.00019 0.00055 0.00086 2.01946 A3 2.32645 -0.00018 -0.00049 -0.00046 -0.00083 2.32562 A4 1.91306 0.00011 0.00053 -0.00015 0.00028 1.91334 A5 1.93896 -0.00008 -0.00015 -0.00008 -0.00027 1.93869 A6 2.01799 0.00019 0.00042 0.00060 0.00103 2.01902 A7 2.32590 -0.00011 -0.00020 -0.00045 -0.00063 2.32527 A8 1.81695 0.00004 0.00024 0.00006 0.00029 1.81725 A9 1.97830 -0.00003 0.00083 -0.00085 0.00000 1.97830 A10 1.74192 -0.00010 -0.00050 -0.00154 -0.00202 1.73990 A11 1.90253 -0.00007 -0.00101 -0.00039 -0.00140 1.90114 A12 1.91014 0.00005 0.00141 -0.00033 0.00107 1.91122 A13 2.40571 0.00011 0.00178 0.00090 0.00270 2.40841 A14 1.94784 -0.00018 -0.00145 -0.00133 -0.00276 1.94508 A15 1.90742 0.00018 -0.00007 0.00262 0.00254 1.90996 A16 1.60949 0.00018 0.00037 0.00208 0.00244 1.61193 A17 1.81765 -0.00011 -0.00056 0.00025 -0.00036 1.81729 A18 1.96765 0.00023 0.00367 0.00254 0.00623 1.97388 A19 1.72899 0.00020 0.00421 0.00213 0.00638 1.73537 A20 1.90773 -0.00017 -0.00327 -0.00279 -0.00606 1.90167 A21 1.91453 -0.00008 0.00006 -0.00064 -0.00057 1.91396 A22 2.41486 0.00002 -0.00053 -0.00064 -0.00117 2.41369 A23 1.94443 -0.00007 -0.00057 -0.00101 -0.00158 1.94285 A24 1.91086 0.00018 0.00060 0.00155 0.00214 1.91300 A25 1.61128 0.00008 -0.00019 0.00124 0.00107 1.61235 A26 1.99285 0.00000 0.00057 -0.00018 0.00039 1.99324 A27 2.20070 0.00001 0.00021 -0.00012 0.00010 2.20080 A28 2.08949 -0.00001 -0.00076 0.00033 -0.00043 2.08907 A29 1.99463 0.00002 -0.00005 -0.00047 -0.00053 1.99411 A30 2.19947 0.00006 0.00088 0.00017 0.00105 2.20052 A31 2.08894 -0.00008 -0.00080 0.00035 -0.00045 2.08849 A32 1.86127 0.00000 -0.00055 0.00097 0.00041 1.86168 A33 1.89584 0.00006 0.00032 -0.00004 0.00028 1.89612 A34 1.87683 -0.00004 -0.00126 0.00009 -0.00117 1.87567 A35 1.96030 0.00014 0.00057 0.00182 0.00239 1.96269 A36 1.93317 0.00001 0.00094 0.00111 0.00207 1.93524 A37 1.92153 -0.00009 0.00009 -0.00030 -0.00021 1.92133 A38 1.90282 0.00008 0.00344 -0.00036 0.00309 1.90591 A39 1.90447 0.00014 0.00213 0.00035 0.00247 1.90694 A40 1.92700 -0.00001 -0.00180 -0.00016 -0.00198 1.92501 A41 1.92931 -0.00009 -0.00313 0.00076 -0.00239 1.92691 A42 1.87793 -0.00003 -0.00055 -0.00029 -0.00087 1.87706 A43 1.92084 -0.00002 -0.00049 0.00001 -0.00049 1.92036 A44 1.93091 -0.00024 -0.00617 -0.00005 -0.00623 1.92468 A45 1.92867 -0.00001 -0.00163 0.00053 -0.00113 1.92754 A46 1.90298 0.00012 0.00356 -0.00053 0.00303 1.90600 A47 1.90458 0.00007 0.00234 0.00039 0.00272 1.90731 A48 1.87501 0.00007 0.00267 -0.00035 0.00229 1.87730 A49 1.86135 0.00006 0.00041 0.00105 0.00146 1.86281 A50 1.89603 0.00006 -0.00020 0.00028 0.00007 1.89610 A51 1.87566 -0.00003 -0.00035 -0.00031 -0.00066 1.87500 A52 1.97122 -0.00011 -0.00266 -0.00126 -0.00393 1.96729 A53 1.93732 -0.00007 -0.00043 0.00011 -0.00032 1.93699 A54 1.21263 0.00005 0.00207 -0.00056 0.00153 1.21416 A55 1.21258 0.00004 0.00269 -0.00073 0.00199 1.21456 D1 -0.01223 0.00003 -0.00955 0.00068 -0.00887 -0.02111 D2 -3.14126 0.00002 -0.00514 -0.00215 -0.00734 3.13458 D3 0.01385 -0.00010 0.00552 -0.00261 0.00290 0.01675 D4 2.08807 -0.00014 0.00715 -0.00191 0.00524 2.09331 D5 2.54720 0.00000 0.00734 -0.00180 0.00556 2.55276 D6 -2.06572 0.00013 0.00808 -0.00022 0.00784 -2.05788 D7 3.13988 -0.00009 0.00013 0.00090 0.00102 3.14090 D8 -1.06908 -0.00013 0.00177 0.00160 0.00335 -1.06573 D9 -0.60995 0.00001 0.00195 0.00171 0.00367 -0.60627 D10 1.06032 0.00014 0.00269 0.00329 0.00595 1.06627 D11 0.00523 0.00005 0.00972 0.00168 0.01141 0.01664 D12 3.12293 0.00004 0.01228 0.00433 0.01662 3.13955 D13 0.00347 -0.00011 -0.00594 -0.00321 -0.00915 -0.00568 D14 -2.07060 -0.00018 -0.00823 -0.00240 -0.01062 -2.08122 D15 -2.52704 -0.00020 -0.00797 -0.00331 -0.01126 -2.53830 D16 2.08413 -0.00034 -0.00797 -0.00490 -0.01287 2.07126 D17 -3.10853 -0.00010 -0.00912 -0.00651 -0.01563 -3.12417 D18 1.10059 -0.00017 -0.01141 -0.00570 -0.01711 1.08348 D19 0.64415 -0.00019 -0.01115 -0.00660 -0.01774 0.62640 D20 -1.02787 -0.00033 -0.01116 -0.00820 -0.01935 -1.04723 D21 -0.00995 0.00012 0.00024 0.00335 0.00359 -0.00636 D22 -2.12008 -0.00005 -0.00379 0.00055 -0.00325 -2.12333 D23 -2.13693 -0.00010 -0.00603 -0.00023 -0.00624 -2.14317 D24 2.04446 -0.00018 -0.00421 -0.00030 -0.00452 2.03994 D25 2.11009 0.00013 0.00208 0.00221 0.00430 2.11439 D26 -0.00003 -0.00004 -0.00196 -0.00059 -0.00254 -0.00257 D27 -0.01689 -0.00009 -0.00420 -0.00137 -0.00553 -0.02242 D28 -2.11868 -0.00017 -0.00238 -0.00144 -0.00381 -2.12249 D29 2.13013 0.00010 0.00154 0.00158 0.00310 2.13323 D30 0.02001 -0.00007 -0.00249 -0.00122 -0.00374 0.01626 D31 0.00315 -0.00013 -0.00473 -0.00200 -0.00673 -0.00358 D32 -2.09864 -0.00020 -0.00292 -0.00207 -0.00501 -2.10366 D33 -2.05950 0.00028 0.00200 0.00442 0.00642 -2.05308 D34 2.11356 0.00011 -0.00203 0.00162 -0.00042 2.11313 D35 2.09670 0.00005 -0.00427 0.00084 -0.00341 2.09329 D36 -0.00509 -0.00003 -0.00246 0.00077 -0.00169 -0.00679 D37 2.99482 0.00004 0.00232 -0.00019 0.00212 2.99694 D38 0.97668 0.00006 0.00391 -0.00077 0.00313 0.97981 D39 0.97527 -0.00002 0.00060 0.00046 0.00106 0.97633 D40 -1.04287 -0.00001 0.00220 -0.00012 0.00207 -1.04080 D41 -1.16263 0.00006 0.00152 0.00064 0.00216 -1.16047 D42 3.10242 0.00007 0.00311 0.00005 0.00317 3.10559 D43 -2.99214 0.00009 0.00050 -0.00107 -0.00054 -2.99268 D44 -0.97523 0.00011 0.00020 -0.00075 -0.00053 -0.97576 D45 -0.97529 0.00004 0.00204 0.00035 0.00238 -0.97290 D46 1.04162 0.00006 0.00174 0.00066 0.00240 1.04402 D47 1.16342 0.00002 0.00179 -0.00032 0.00144 1.16486 D48 -3.10286 0.00004 0.00148 -0.00001 0.00146 -3.10141 D49 0.00194 0.00000 -0.00084 -0.00094 -0.00178 0.00016 D50 3.12574 0.00013 0.00231 0.00165 0.00397 3.12971 D51 -3.12138 -0.00010 -0.00348 -0.00307 -0.00656 -3.12794 D52 0.00242 0.00002 -0.00033 -0.00048 -0.00081 0.00161 D53 1.02402 0.00001 -0.00040 0.00094 0.00053 1.02456 D54 -1.00652 -0.00008 -0.00020 0.00025 0.00005 -1.00647 D55 3.13405 0.00011 0.00232 0.00115 0.00345 3.13750 D56 -2.13457 0.00010 0.00207 0.00292 0.00499 -2.12959 D57 2.11807 0.00002 0.00227 0.00223 0.00450 2.12257 D58 -0.02454 0.00020 0.00479 0.00313 0.00790 -0.01664 D59 -1.02869 0.00003 0.00167 0.00073 0.00241 -1.02628 D60 1.00218 0.00009 0.00115 0.00121 0.00237 1.00455 D61 3.13342 0.00016 0.00183 0.00381 0.00567 3.13909 D62 2.12947 -0.00009 -0.00128 -0.00168 -0.00296 2.12651 D63 -2.12285 -0.00003 -0.00180 -0.00119 -0.00300 -2.12585 D64 0.00840 0.00004 -0.00112 0.00140 0.00030 0.00870 D65 1.05091 -0.00002 -0.00208 0.00088 -0.00120 1.04971 D66 -3.11589 -0.00003 -0.00207 0.00026 -0.00181 -3.11771 D67 -1.06938 0.00005 0.00040 -0.00010 0.00031 -1.06907 D68 -0.95712 -0.00003 -0.00094 -0.00028 -0.00122 -0.95834 D69 1.15926 -0.00004 -0.00093 -0.00090 -0.00183 1.15742 D70 -3.07742 0.00004 0.00154 -0.00126 0.00029 -3.07713 D71 -3.10512 -0.00018 -0.00142 -0.00329 -0.00470 -3.10982 D72 -0.98874 -0.00019 -0.00141 -0.00390 -0.00531 -0.99405 D73 1.05777 -0.00011 0.00106 -0.00426 -0.00319 1.05458 D74 -0.00278 0.00000 0.00066 -0.00085 -0.00019 -0.00297 D75 2.10136 -0.00001 0.00078 -0.00154 -0.00074 2.10062 D76 -2.10748 -0.00007 -0.00088 -0.00168 -0.00255 -2.11002 D77 -2.10464 -0.00004 -0.00253 -0.00010 -0.00263 -2.10727 D78 -0.00050 -0.00006 -0.00240 -0.00079 -0.00318 -0.00368 D79 2.07384 -0.00012 -0.00406 -0.00093 -0.00498 2.06886 D80 2.10265 0.00006 0.00134 -0.00012 0.00121 2.10385 D81 -2.07640 0.00005 0.00147 -0.00081 0.00066 -2.07574 D82 -0.00205 -0.00001 -0.00019 -0.00095 -0.00115 -0.00320 D83 2.11657 -0.00007 -0.00049 0.00080 0.00038 2.11695 D84 0.00100 0.00001 0.00010 0.00046 0.00056 0.00155 D85 -2.10442 0.00009 0.00456 0.00039 0.00492 -2.09950 D86 -1.04457 -0.00003 -0.00045 -0.00033 -0.00079 -1.04536 D87 0.96304 0.00005 -0.00026 0.00087 0.00061 0.96365 D88 3.12643 -0.00016 -0.00408 -0.00084 -0.00493 3.12150 D89 3.11773 0.00019 0.00519 0.00007 0.00528 3.12301 D90 -1.15784 0.00027 0.00539 0.00127 0.00668 -1.15116 D91 1.00555 0.00007 0.00157 -0.00044 0.00114 1.00669 D92 1.07457 -0.00001 -0.00131 0.00057 -0.00074 1.07382 D93 3.08218 0.00007 -0.00111 0.00178 0.00065 3.08283 D94 -1.03761 -0.00013 -0.00493 0.00007 -0.00489 -1.04250 D95 0.00100 0.00001 0.00010 0.00046 0.00056 0.00155 D96 -2.11339 -0.00001 0.00033 -0.00014 0.00011 -2.11327 D97 2.10899 -0.00024 -0.00679 0.00048 -0.00627 2.10272 D98 -0.00135 -0.00001 -0.00014 -0.00063 -0.00076 -0.00212 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.025626 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-3.355660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424062 0.148465 0.952375 2 8 0 -3.210602 1.304367 0.980812 3 6 0 -2.385894 2.433818 0.981335 4 6 0 -0.928197 2.042060 0.927864 5 6 0 -0.953773 0.493853 0.901917 6 8 0 -3.034908 -0.907451 0.956850 7 8 0 -2.961868 3.508980 1.002875 8 6 0 1.214126 0.540361 2.019679 9 6 0 1.235282 1.883905 2.044154 10 6 0 -0.123510 2.521630 2.146272 11 6 0 -0.791500 1.981797 3.418912 12 6 0 -0.813479 0.456656 3.392424 13 6 0 -0.164244 -0.056198 2.099105 14 1 0 -0.070669 3.639067 2.166891 15 1 0 -0.226950 2.346464 4.314028 16 1 0 -0.256779 0.045358 4.272102 17 1 0 -0.153178 -1.173883 2.072623 18 1 0 2.127470 2.514467 2.007974 19 1 0 2.085950 -0.116513 1.961472 20 1 0 -1.867102 0.079294 3.452472 21 1 0 -1.834325 2.386455 3.489201 22 1 0 -0.518530 0.095054 -0.050909 23 1 0 -0.473314 2.460250 -0.007685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398414 0.000000 3 C 2.285855 1.398500 0.000000 4 C 2.413278 2.399243 1.510369 0.000000 5 C 1.511155 2.399257 2.412622 1.548635 0.000000 6 O 1.219882 2.218914 3.403806 3.624732 2.509541 7 O 3.403651 2.218710 1.219911 2.508645 3.624035 8 C 3.811710 4.608814 4.198033 2.834908 2.439537 9 C 4.194583 4.607867 3.813778 2.439622 2.833533 10 C 3.514234 3.517124 2.546207 1.536889 2.519849 11 C 3.479967 3.500757 2.947575 2.495523 2.928408 12 C 2.939864 3.504380 3.492135 2.932699 2.494733 13 C 2.542372 3.518808 3.519278 2.521530 1.535959 14 H 4.381530 4.088617 2.866781 2.195672 3.503199 15 H 4.578123 4.593308 3.971840 3.471386 3.950056 16 H 3.965897 4.598126 4.589883 3.952411 3.470605 17 H 2.856655 4.084313 4.380803 3.500488 2.189258 18 H 5.237241 5.569058 4.629357 3.275195 3.847115 19 H 4.629115 5.570822 5.240444 3.848749 3.276449 20 H 2.562318 3.068370 3.452455 3.332812 2.740686 21 H 3.433930 3.058933 2.568241 2.738636 3.324358 22 H 2.154179 3.126362 3.165817 2.217353 1.120872 23 H 3.173560 3.131444 2.153329 1.121184 2.219219 6 7 8 9 10 6 O 0.000000 7 O 4.417274 0.000000 8 C 4.613031 5.223554 0.000000 9 C 5.216169 4.619653 1.343933 0.000000 10 C 4.652909 3.215352 2.393893 1.504472 0.000000 11 C 4.409351 3.588874 2.838683 2.450996 1.535331 12 C 3.567570 4.431952 2.450024 2.837656 2.508600 13 C 3.204698 4.662500 1.504026 2.392842 2.578581 14 H 5.560731 3.119437 3.357729 2.191156 1.118875 15 H 5.453736 4.449152 3.256186 2.739418 2.177280 16 H 4.429079 5.477411 2.735324 3.251192 3.266319 17 H 3.101661 5.564378 2.193390 3.358378 3.696367 18 H 6.282080 5.282105 2.175184 1.093122 2.255236 19 H 5.278071 6.288368 1.093137 2.175349 3.446109 20 H 2.926699 4.354513 3.429205 3.855485 3.272809 21 H 4.324814 2.951818 3.854947 3.429753 2.179133 22 H 2.890113 4.328424 2.736371 3.265751 3.297259 23 H 4.339758 2.883395 3.262457 2.731577 2.183039 11 12 13 14 15 11 C 0.000000 12 C 1.525529 0.000000 13 C 2.507740 1.535317 0.000000 14 H 2.198567 3.490192 3.697071 0.000000 15 H 1.119345 2.182830 3.268424 2.511064 0.000000 16 H 2.182580 1.119337 2.177336 4.169088 2.301681 17 H 3.489737 2.199211 1.118054 4.814580 4.173989 18 H 3.285554 3.847138 3.445080 2.474226 3.299910 19 H 3.847954 3.283723 2.255206 4.335618 4.117072 20 H 2.185764 1.120771 2.179377 4.189495 2.927873 21 H 1.120792 2.185319 3.269265 2.535354 1.807096 22 H 3.959036 3.474808 2.184252 4.204669 4.920015 23 H 3.474438 3.961167 3.296452 2.506095 4.330225 16 17 18 19 20 16 H 0.000000 17 H 2.516940 0.000000 18 H 4.111863 4.336988 0.000000 19 H 3.294479 2.478726 2.631718 0.000000 20 H 1.807232 2.532187 4.896248 4.229426 0.000000 21 H 2.929561 4.184371 4.231577 4.895648 2.307686 22 H 4.331213 2.500614 4.134473 3.298144 3.754007 23 H 4.918858 4.199654 3.290880 4.131237 4.425413 21 22 23 21 H 0.000000 22 H 4.417490 0.000000 23 H 3.753133 2.366023 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 1.405291 1.146328 -0.198541 2 8 0 2.145501 0.008120 0.136322 3 6 0 1.417843 -1.139488 -0.194304 4 6 0 0.091557 -0.779917 -0.821111 5 6 0 0.085307 0.768680 -0.829901 6 8 0 1.936654 2.215555 0.051499 7 8 0 1.965517 -2.201626 0.050850 8 6 0 -2.346186 0.658774 -0.665278 9 6 0 -2.340587 -0.685111 -0.655441 10 6 0 -1.117997 -1.293428 -0.024045 11 6 0 -1.024295 -0.755500 1.410909 12 6 0 -1.033033 0.769966 1.400124 13 6 0 -1.128526 1.285061 -0.043052 14 1 0 -1.145781 -2.411945 -0.029621 15 1 0 -1.888163 -1.144500 2.007017 16 1 0 -1.903626 1.157048 1.987619 17 1 0 -1.157054 2.402467 -0.068239 18 1 0 -3.128479 -1.335033 -1.044985 19 1 0 -3.139926 1.296599 -1.062902 20 1 0 -0.099960 1.170087 1.874893 21 1 0 -0.084982 -1.137511 1.888333 22 1 0 0.053925 1.170092 -1.875959 23 1 0 0.056413 -1.195887 -1.861682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963981 0.9027884 0.6741842 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3533204077 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=895364. SCF Done: E(RAM1) = -0.159897102202 A.U. after 11 cycles Convg = 0.8467D-08 -V/T = 0.9966 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 0.000044639 0.000040965 0.000050702 2 8 -0.000017610 -0.000003413 -0.000106766 3 6 -0.000232494 0.000243726 0.000020354 4 6 0.001046648 0.000614288 0.000389542 5 6 -0.000011717 -0.000282015 -0.000145978 6 8 0.000031359 -0.000002896 -0.000076830 7 8 0.000030945 0.000000345 0.000167483 8 6 0.000066884 -0.000109997 -0.000104910 9 6 -0.000054834 0.000131555 -0.000153185 10 6 -0.000046677 0.000237524 0.000412468 11 6 -0.000201523 0.000070429 -0.000034922 12 6 -0.000105412 0.000010788 -0.000007077 13 6 -0.000180804 -0.000126111 0.000348154 14 1 -0.000379579 -0.000496929 -0.000218584 15 1 0.000081880 0.000040399 -0.000273397 16 1 0.000060896 -0.000086317 -0.000277411 17 1 0.000155833 -0.000087057 0.000292947 18 1 0.000000437 0.000038515 0.000040971 19 1 -0.000020343 -0.000027481 -0.000022167 20 1 0.000024590 0.000065676 0.000020880 21 1 0.000022793 -0.000039992 -0.000000311 22 1 -0.000091459 0.000051253 -0.000166316 23 1 -0.000224451 -0.000283257 -0.000155645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046648 RMS 0.000220497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000406878 RMS 0.000072442 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -4.54D-05 DEPred=-3.36D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 6.17D-02 DXNew= 5.0454D+00 1.8506D-01 Trust test= 1.35D+00 RLast= 6.17D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00755 0.01065 0.01269 0.01419 0.01514 Eigenvalues --- 0.01740 0.02008 0.02262 0.02388 0.03192 Eigenvalues --- 0.03565 0.03928 0.04120 0.04447 0.04793 Eigenvalues --- 0.04977 0.05149 0.05531 0.05853 0.06639 Eigenvalues --- 0.06939 0.07019 0.07241 0.07866 0.08102 Eigenvalues --- 0.08294 0.09044 0.09451 0.09959 0.10718 Eigenvalues --- 0.11529 0.14140 0.15978 0.15998 0.17271 Eigenvalues --- 0.20475 0.21203 0.22317 0.22939 0.23860 Eigenvalues --- 0.24983 0.25309 0.26175 0.28191 0.28425 Eigenvalues --- 0.28835 0.29986 0.30491 0.30771 0.31323 Eigenvalues --- 0.33169 0.33453 0.33702 0.33775 0.36034 Eigenvalues --- 0.37279 0.37298 0.42553 0.45443 0.55016 Eigenvalues --- 0.66454 1.03024 1.11281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.98181309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25078 -0.23025 -0.07165 0.05177 -0.00065 Iteration 1 RMS(Cart)= 0.00164333 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64262 0.00009 -0.00022 -0.00003 -0.00025 2.64237 R2 2.85567 -0.00005 0.00044 -0.00043 0.00002 2.85569 R3 2.30524 -0.00001 -0.00010 0.00001 -0.00009 2.30515 R4 2.64278 0.00005 -0.00025 -0.00016 -0.00041 2.64237 R5 2.85418 0.00021 0.00039 0.00016 0.00054 2.85472 R6 2.30530 -0.00001 -0.00005 -0.00005 -0.00009 2.30520 R7 2.92650 0.00020 -0.00018 0.00074 0.00055 2.92705 R8 2.90430 -0.00021 -0.00006 -0.00099 -0.00104 2.90326 R9 4.14922 -0.00041 -0.00069 -0.00271 -0.00340 4.14581 R10 2.11873 -0.00007 -0.00005 -0.00011 -0.00016 2.11857 R11 2.90254 0.00004 -0.00054 -0.00007 -0.00060 2.90194 R12 4.13710 0.00018 0.00194 0.00076 0.00270 4.13980 R13 2.11814 0.00009 0.00017 0.00012 0.00029 2.11843 R14 2.53967 0.00018 -0.00018 0.00063 0.00045 2.54012 R15 2.84220 0.00004 0.00031 0.00020 0.00052 2.84271 R16 2.06573 0.00000 -0.00002 0.00007 0.00004 2.06577 R17 2.84304 -0.00001 0.00018 -0.00016 0.00002 2.84306 R18 2.06570 0.00002 -0.00004 0.00010 0.00006 2.06577 R19 2.90136 -0.00005 -0.00042 -0.00002 -0.00044 2.90091 R20 2.11437 -0.00023 0.00011 -0.00082 -0.00072 2.11365 R21 4.11446 -0.00019 -0.00046 -0.00146 -0.00192 4.11255 R22 2.88283 0.00011 0.00066 -0.00010 0.00056 2.88339 R23 2.11525 -0.00002 0.00001 -0.00009 -0.00008 2.11517 R24 2.11799 -0.00003 -0.00027 -0.00006 -0.00034 2.11765 R25 2.90133 -0.00002 -0.00058 0.00017 -0.00041 2.90092 R26 2.11524 -0.00003 0.00013 -0.00013 0.00000 2.11524 R27 2.11795 -0.00004 -0.00054 0.00000 -0.00054 2.11742 R28 4.11457 -0.00017 -0.00048 -0.00146 -0.00193 4.11263 R29 2.11282 0.00000 0.00084 -0.00049 0.00035 2.11317 R30 4.36090 -0.00001 -0.00570 0.00359 -0.00210 4.35879 A1 1.93799 0.00005 0.00009 0.00013 0.00024 1.93823 A2 2.01946 0.00001 0.00019 -0.00009 0.00009 2.01955 A3 2.32562 -0.00006 -0.00027 -0.00008 -0.00036 2.32526 A4 1.91334 0.00005 0.00001 0.00018 0.00021 1.91355 A5 1.93869 -0.00009 -0.00004 -0.00014 -0.00018 1.93851 A6 2.01902 0.00007 0.00029 0.00000 0.00029 2.01931 A7 2.32527 0.00002 -0.00022 0.00015 -0.00007 2.32520 A8 1.81725 0.00002 0.00006 -0.00006 0.00000 1.81725 A9 1.97830 -0.00009 -0.00060 -0.00095 -0.00155 1.97675 A10 1.73990 -0.00011 -0.00092 -0.00119 -0.00210 1.73780 A11 1.90114 -0.00001 -0.00035 -0.00005 -0.00040 1.90073 A12 1.91122 0.00006 0.00030 0.00047 0.00077 1.91199 A13 2.40841 0.00006 0.00054 0.00080 0.00134 2.40975 A14 1.94508 -0.00009 -0.00082 -0.00063 -0.00145 1.94363 A15 1.90996 0.00011 0.00129 0.00112 0.00242 1.91238 A16 1.61193 0.00012 0.00132 0.00102 0.00233 1.61427 A17 1.81729 -0.00003 -0.00019 -0.00014 -0.00032 1.81697 A18 1.97388 0.00002 0.00124 0.00044 0.00168 1.97555 A19 1.73537 0.00006 0.00134 0.00063 0.00198 1.73736 A20 1.90167 -0.00002 -0.00172 -0.00029 -0.00202 1.89966 A21 1.91396 -0.00004 -0.00004 -0.00040 -0.00044 1.91352 A22 2.41369 -0.00008 -0.00035 -0.00080 -0.00114 2.41255 A23 1.94285 -0.00001 -0.00048 -0.00001 -0.00050 1.94235 A24 1.91300 0.00007 0.00109 0.00037 0.00147 1.91447 A25 1.61235 0.00009 0.00089 0.00063 0.00153 1.61388 A26 1.99324 -0.00003 0.00013 0.00013 0.00027 1.99351 A27 2.20080 0.00005 -0.00002 0.00018 0.00016 2.20096 A28 2.08907 -0.00002 -0.00009 -0.00032 -0.00042 2.08865 A29 1.99411 0.00002 -0.00001 -0.00016 -0.00017 1.99394 A30 2.20052 0.00002 0.00023 0.00023 0.00046 2.20098 A31 2.08849 -0.00005 -0.00020 -0.00009 -0.00029 2.08820 A32 1.86168 -0.00008 -0.00031 -0.00051 -0.00081 1.86087 A33 1.89612 0.00002 0.00000 0.00015 0.00014 1.89627 A34 1.87567 0.00005 -0.00011 0.00040 0.00029 1.87596 A35 1.96269 0.00005 0.00079 0.00093 0.00172 1.96441 A36 1.93524 -0.00001 0.00013 -0.00009 0.00004 1.93528 A37 1.92133 0.00001 0.00006 -0.00001 0.00005 1.92138 A38 1.90591 -0.00009 -0.00006 -0.00098 -0.00104 1.90486 A39 1.90694 0.00004 0.00144 -0.00039 0.00105 1.90799 A40 1.92501 0.00003 0.00005 0.00005 0.00010 1.92511 A41 1.92691 -0.00002 -0.00170 0.00106 -0.00064 1.92627 A42 1.87706 0.00002 0.00025 0.00026 0.00050 1.87756 A43 1.92036 0.00003 -0.00005 0.00024 0.00019 1.92055 A44 1.92468 0.00004 -0.00106 0.00040 -0.00066 1.92402 A45 1.92754 -0.00003 -0.00135 0.00081 -0.00054 1.92700 A46 1.90600 -0.00010 -0.00004 -0.00107 -0.00112 1.90489 A47 1.90731 0.00003 0.00148 -0.00029 0.00119 1.90850 A48 1.87730 0.00002 0.00111 -0.00014 0.00095 1.87825 A49 1.86281 -0.00009 -0.00008 -0.00069 -0.00078 1.86203 A50 1.89610 -0.00001 0.00008 0.00017 0.00024 1.89634 A51 1.87500 0.00004 0.00000 0.00020 0.00020 1.87520 A52 1.96729 -0.00004 -0.00086 -0.00024 -0.00110 1.96619 A53 1.93699 -0.00001 -0.00040 -0.00031 -0.00071 1.93628 A54 1.21416 0.00003 0.00147 -0.00087 0.00060 1.21476 A55 1.21456 0.00002 0.00158 -0.00100 0.00058 1.21514 D1 -0.02111 -0.00001 -0.00063 -0.00151 -0.00215 -0.02325 D2 3.13458 -0.00002 -0.00113 0.00041 -0.00072 3.13386 D3 0.01675 -0.00002 -0.00055 0.00015 -0.00039 0.01636 D4 2.09331 -0.00007 -0.00006 -0.00018 -0.00024 2.09307 D5 2.55276 -0.00010 -0.00017 -0.00047 -0.00064 2.55212 D6 -2.05788 0.00002 0.00095 0.00038 0.00131 -2.05657 D7 3.14090 -0.00001 0.00008 -0.00223 -0.00215 3.13875 D8 -1.06573 -0.00007 0.00057 -0.00257 -0.00200 -1.06772 D9 -0.60627 -0.00009 0.00046 -0.00286 -0.00240 -0.60867 D10 1.06627 0.00002 0.00157 -0.00200 -0.00044 1.06583 D11 0.01664 0.00004 0.00161 0.00230 0.00391 0.02055 D12 3.13955 0.00002 0.00298 0.00274 0.00573 -3.13791 D13 -0.00568 -0.00005 -0.00187 -0.00211 -0.00398 -0.00966 D14 -2.08122 -0.00008 -0.00197 -0.00214 -0.00411 -2.08533 D15 -2.53830 -0.00006 -0.00195 -0.00224 -0.00419 -2.54249 D16 2.07126 -0.00015 -0.00297 -0.00290 -0.00586 2.06540 D17 -3.12417 -0.00003 -0.00358 -0.00265 -0.00623 -3.13040 D18 1.08348 -0.00006 -0.00368 -0.00268 -0.00636 1.07712 D19 0.62640 -0.00004 -0.00366 -0.00278 -0.00644 0.61996 D20 -1.04723 -0.00013 -0.00467 -0.00344 -0.00811 -1.05534 D21 -0.00636 0.00004 0.00139 0.00112 0.00252 -0.00385 D22 -2.12333 0.00005 0.00006 0.00089 0.00095 -2.12238 D23 -2.14317 0.00005 -0.00042 0.00098 0.00056 -2.14261 D24 2.03994 -0.00001 -0.00098 0.00070 -0.00028 2.03966 D25 2.11439 -0.00004 0.00088 0.00021 0.00109 2.11548 D26 -0.00257 -0.00002 -0.00046 -0.00002 -0.00048 -0.00305 D27 -0.02242 -0.00002 -0.00094 0.00007 -0.00087 -0.02329 D28 -2.12249 -0.00008 -0.00150 -0.00021 -0.00171 -2.12420 D29 2.13323 -0.00007 0.00039 -0.00030 0.00008 2.13332 D30 0.01626 -0.00005 -0.00095 -0.00053 -0.00148 0.01478 D31 -0.00358 -0.00005 -0.00143 -0.00044 -0.00187 -0.00545 D32 -2.10366 -0.00012 -0.00199 -0.00072 -0.00271 -2.10637 D33 -2.05308 0.00008 0.00217 0.00152 0.00370 -2.04939 D34 2.11313 0.00010 0.00084 0.00129 0.00213 2.11526 D35 2.09329 0.00010 0.00036 0.00138 0.00174 2.09503 D36 -0.00679 0.00003 -0.00020 0.00110 0.00090 -0.00589 D37 2.99694 0.00006 0.00019 0.00011 0.00030 2.99724 D38 0.97981 0.00003 0.00047 -0.00016 0.00031 0.98011 D39 0.97633 0.00006 0.00027 0.00046 0.00072 0.97705 D40 -1.04080 0.00003 0.00055 0.00018 0.00073 -1.04007 D41 -1.16047 0.00007 0.00026 0.00022 0.00047 -1.15999 D42 3.10559 0.00003 0.00054 -0.00006 0.00048 3.10607 D43 -2.99268 0.00002 -0.00015 -0.00013 -0.00029 -2.99297 D44 -0.97576 0.00001 -0.00015 -0.00017 -0.00033 -0.97609 D45 -0.97290 -0.00003 0.00034 -0.00030 0.00004 -0.97286 D46 1.04402 -0.00004 0.00033 -0.00034 0.00000 1.04401 D47 1.16486 -0.00001 0.00043 -0.00033 0.00009 1.16495 D48 -3.10141 -0.00002 0.00043 -0.00037 0.00005 -3.10136 D49 0.00016 -0.00001 -0.00035 -0.00034 -0.00069 -0.00054 D50 3.12971 -0.00005 0.00141 -0.00173 -0.00032 3.12939 D51 -3.12794 0.00004 -0.00222 0.00097 -0.00125 -3.12920 D52 0.00161 -0.00001 -0.00046 -0.00042 -0.00088 0.00073 D53 1.02456 0.00003 0.00026 0.00067 0.00093 1.02549 D54 -1.00647 0.00007 0.00022 0.00072 0.00094 -1.00553 D55 3.13750 0.00008 0.00127 0.00112 0.00239 3.13989 D56 -2.12959 -0.00001 0.00201 -0.00055 0.00146 -2.12813 D57 2.12257 0.00003 0.00196 -0.00049 0.00146 2.12404 D58 -0.01664 0.00004 0.00301 -0.00009 0.00292 -0.01373 D59 -1.02628 -0.00006 0.00040 -0.00011 0.00029 -1.02598 D60 1.00455 -0.00005 0.00019 0.00001 0.00020 1.00474 D61 3.13909 0.00000 0.00078 0.00076 0.00154 3.14063 D62 2.12651 -0.00002 -0.00124 0.00118 -0.00006 2.12645 D63 -2.12585 -0.00001 -0.00146 0.00130 -0.00016 -2.12601 D64 0.00870 0.00004 -0.00087 0.00205 0.00119 0.00988 D65 1.04971 0.00000 -0.00039 -0.00017 -0.00056 1.04915 D66 -3.11771 -0.00001 -0.00032 -0.00075 -0.00107 -3.11878 D67 -1.06907 -0.00001 0.00075 -0.00122 -0.00047 -1.06954 D68 -0.95834 0.00005 0.00003 0.00014 0.00017 -0.95817 D69 1.15742 0.00004 0.00010 -0.00044 -0.00034 1.15708 D70 -3.07713 0.00004 0.00117 -0.00091 0.00026 -3.07687 D71 -3.10982 -0.00003 -0.00095 -0.00123 -0.00218 -3.11200 D72 -0.99405 -0.00005 -0.00089 -0.00180 -0.00269 -0.99675 D73 1.05458 -0.00005 0.00018 -0.00228 -0.00209 1.05249 D74 -0.00297 -0.00002 -0.00009 -0.00011 -0.00021 -0.00317 D75 2.10062 -0.00009 -0.00086 -0.00103 -0.00189 2.09873 D76 -2.11002 -0.00006 -0.00103 -0.00044 -0.00147 -2.11149 D77 -2.10727 0.00007 -0.00009 0.00109 0.00099 -2.10628 D78 -0.00368 0.00000 -0.00086 0.00017 -0.00069 -0.00438 D79 2.06886 0.00003 -0.00103 0.00076 -0.00027 2.06859 D80 2.10385 0.00003 0.00065 0.00007 0.00072 2.10457 D81 -2.07574 -0.00004 -0.00012 -0.00084 -0.00097 -2.07671 D82 -0.00320 -0.00001 -0.00029 -0.00025 -0.00054 -0.00374 D83 2.11695 0.00003 0.00007 0.00052 0.00060 2.11755 D84 0.00155 0.00000 0.00014 0.00012 0.00026 0.00182 D85 -2.09950 -0.00003 0.00093 -0.00071 0.00021 -2.09929 D86 -1.04536 0.00006 -0.00001 0.00025 0.00024 -1.04512 D87 0.96365 -0.00003 -0.00007 -0.00037 -0.00044 0.96321 D88 3.12150 -0.00006 -0.00139 -0.00073 -0.00212 3.11938 D89 3.12301 0.00004 0.00136 0.00028 0.00164 3.12466 D90 -1.15116 -0.00005 0.00130 -0.00034 0.00096 -1.15020 D91 1.00669 -0.00007 -0.00002 -0.00070 -0.00071 1.00598 D92 1.07382 0.00006 -0.00077 0.00123 0.00045 1.07428 D93 3.08283 -0.00003 -0.00083 0.00061 -0.00023 3.08261 D94 -1.04250 -0.00006 -0.00215 0.00025 -0.00190 -1.04440 D95 0.00155 0.00000 0.00014 0.00012 0.00026 0.00182 D96 -2.11327 -0.00004 0.00012 -0.00051 -0.00040 -2.11367 D97 2.10272 0.00005 -0.00126 0.00100 -0.00027 2.10246 D98 -0.00212 -0.00001 -0.00019 -0.00017 -0.00036 -0.00247 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.012920 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-6.314503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424175 0.148674 0.950278 2 8 0 -3.210023 1.304918 0.977487 3 6 0 -2.384990 2.433849 0.982468 4 6 0 -0.927225 2.041360 0.928118 5 6 0 -0.953506 0.492867 0.902474 6 8 0 -3.035546 -0.906889 0.951948 7 8 0 -2.960173 3.509248 1.009712 8 6 0 1.213834 0.540382 2.019658 9 6 0 1.235104 1.884162 2.044196 10 6 0 -0.123754 2.521771 2.146301 11 6 0 -0.791891 1.982361 3.418759 12 6 0 -0.813777 0.456915 3.392812 13 6 0 -0.164617 -0.056561 2.099962 14 1 0 -0.073044 3.638951 2.165513 15 1 0 -0.226545 2.347470 4.313139 16 1 0 -0.255431 0.046648 4.271928 17 1 0 -0.151953 -1.174468 2.075765 18 1 0 2.127065 2.515089 2.007762 19 1 0 2.085461 -0.116692 1.960347 20 1 0 -1.867229 0.080151 3.454296 21 1 0 -1.834794 2.386228 3.489626 22 1 0 -0.519167 0.094168 -0.050983 23 1 0 -0.473681 2.457656 -0.008822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398284 0.000000 3 C 2.285738 1.398281 0.000000 4 C 2.413216 2.399156 1.510655 0.000000 5 C 1.511166 2.399359 2.413080 1.548928 0.000000 6 O 1.219832 2.218825 3.403628 3.624604 2.509314 7 O 3.403569 2.218678 1.219861 2.508830 3.624468 8 C 3.812101 4.608812 4.196726 2.833466 2.438794 9 C 4.195104 4.607879 3.812414 2.438444 2.833592 10 C 3.514825 3.517374 2.544685 1.536337 2.520326 11 C 3.481401 3.502299 2.945728 2.495013 2.928549 12 C 2.941830 3.506409 3.490950 2.932244 2.494514 13 C 2.543520 3.519670 3.518663 2.521123 1.535641 14 H 4.380256 4.086533 2.863033 2.193871 3.502616 15 H 4.579642 4.595067 3.969851 3.470306 3.949767 16 H 3.968276 4.600674 4.588496 3.951107 3.469818 17 H 2.860143 4.087219 4.381974 3.501384 2.190686 18 H 5.237554 5.568706 4.627792 3.273949 3.847201 19 H 4.628982 5.570381 5.238934 3.846942 3.275053 20 H 2.566123 3.072090 3.452231 3.333395 2.741718 21 H 3.435448 3.061263 2.567260 2.739332 3.324882 22 H 2.152801 3.124800 3.165979 2.217365 1.121023 23 H 3.171072 3.128766 2.153212 1.121098 2.218352 6 7 8 9 10 6 O 0.000000 7 O 4.417158 0.000000 8 C 4.614307 5.220775 0.000000 9 C 5.217415 4.616428 1.344172 0.000000 10 C 4.654108 3.211265 2.393967 1.504481 0.000000 11 C 4.412132 3.582783 2.838965 2.451077 1.535096 12 C 3.571280 4.427518 2.450250 2.837906 2.508695 13 C 3.206747 4.660340 1.504300 2.393478 2.579072 14 H 5.560019 3.112589 3.358341 2.192089 1.118495 15 H 5.457009 4.442418 3.255812 2.738462 2.176267 16 H 4.434020 5.472411 2.734087 3.249760 3.265251 17 H 3.106392 5.564149 2.192996 3.358592 3.697019 18 H 6.283090 5.278678 2.175683 1.093156 2.255088 19 H 5.278825 6.285664 1.093160 2.175674 3.446258 20 H 2.932739 4.350772 3.429715 3.855815 3.272929 21 H 4.327382 2.945781 3.855137 3.430104 2.179577 22 H 2.887931 4.329706 2.736778 3.266699 3.298130 23 H 4.336634 2.885463 3.261652 2.731982 2.184287 11 12 13 14 15 11 C 0.000000 12 C 1.525824 0.000000 13 C 2.507968 1.535099 0.000000 14 H 2.198103 3.490028 3.697227 0.000000 15 H 1.119302 2.183127 3.268235 2.510734 0.000000 16 H 2.182355 1.119336 2.176312 4.168320 2.301373 17 H 3.489803 2.198644 1.118240 4.814901 4.173183 18 H 3.285577 3.847466 3.445822 2.475567 3.298839 19 H 3.848656 3.284291 2.255207 4.336599 4.117415 20 H 2.185410 1.120488 2.179862 4.188689 2.927489 21 H 1.120614 2.184970 3.269232 2.535025 1.807247 22 H 3.959642 3.475357 2.185175 4.204446 4.920220 23 H 3.474978 3.961028 3.296024 2.506730 4.330423 16 17 18 19 20 16 H 0.000000 17 H 2.514948 0.000000 18 H 4.110467 4.337208 0.000000 19 H 3.293913 2.477545 2.632537 0.000000 20 H 1.807633 2.533099 4.896506 4.230177 0.000000 21 H 2.929166 4.184436 4.231885 4.896091 2.306575 22 H 4.331209 2.503465 4.135436 3.297574 3.755589 23 H 4.917866 4.200158 3.291472 4.129661 4.425798 21 22 23 21 H 0.000000 22 H 4.418181 0.000000 23 H 3.754580 2.364301 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 1.407808 1.144901 -0.197521 2 8 0 2.146378 0.004735 0.133737 3 6 0 1.415307 -1.140823 -0.195541 4 6 0 0.089909 -0.777546 -0.822777 5 6 0 0.086098 0.771369 -0.827743 6 8 0 1.942030 2.212638 0.052550 7 8 0 1.958614 -2.204489 0.052440 8 6 0 -2.344807 0.663141 -0.664326 9 6 0 -2.340999 -0.681007 -0.657311 10 6 0 -1.119273 -1.292050 -0.026853 11 6 0 -1.025080 -0.757683 1.409149 12 6 0 -1.032234 0.768107 1.402038 13 6 0 -1.126827 1.286980 -0.039612 14 1 0 -1.145933 -2.410196 -0.035237 15 1 0 -1.890019 -1.147315 2.003206 16 1 0 -1.903769 1.153973 1.988936 17 1 0 -1.156344 2.404625 -0.060987 18 1 0 -3.129271 -1.329486 -1.048582 19 1 0 -3.137033 1.303006 -1.061754 20 1 0 -0.099509 1.165449 1.879150 21 1 0 -0.086550 -1.141078 1.886585 22 1 0 0.056583 1.174951 -1.873182 23 1 0 0.056269 -1.189336 -1.864967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963172 0.9029635 0.6742729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3630482922 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=895364. SCF Done: E(RAM1) = -0.159905781615 A.U. after 11 cycles Convg = 0.4249D-08 -V/T = 0.9966 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 0.000197551 -0.000040034 0.000052065 2 8 -0.000229550 -0.000038475 -0.000017359 3 6 0.000015743 0.000184983 0.000034503 4 6 0.000445518 0.000380733 0.000095269 5 6 -0.000202543 -0.000136274 -0.000351941 6 8 -0.000059299 -0.000103444 -0.000030046 7 8 -0.000035809 0.000093382 0.000061819 8 6 0.000039320 0.000179752 -0.000040073 9 6 -0.000017127 -0.000131622 -0.000069044 10 6 0.000074440 0.000039712 0.000255447 11 6 -0.000083118 -0.000186819 0.000066713 12 6 0.000137612 0.000331400 0.000123829 13 6 0.000033861 -0.000162825 0.000274631 14 1 -0.000186809 -0.000245233 -0.000121335 15 1 0.000034354 0.000022396 -0.000177264 16 1 -0.000024932 -0.000124787 -0.000192373 17 1 0.000041832 0.000041153 0.000140646 18 1 -0.000002721 -0.000027300 0.000033549 19 1 -0.000022597 0.000016758 0.000007302 20 1 -0.000059818 -0.000055043 -0.000017491 21 1 -0.000030913 0.000068542 -0.000027062 22 1 0.000040579 0.000037648 -0.000027086 23 1 -0.000105574 -0.000144605 -0.000074701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445518 RMS 0.000142381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000221261 RMS 0.000048481 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -8.68D-06 DEPred=-6.31D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D+00 7.0315D-02 Trust test= 1.37D+00 RLast= 2.34D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00760 0.00987 0.01130 0.01494 0.01528 Eigenvalues --- 0.01730 0.02006 0.02260 0.02387 0.03074 Eigenvalues --- 0.03511 0.03927 0.04204 0.04421 0.04801 Eigenvalues --- 0.04921 0.05161 0.05378 0.05990 0.06179 Eigenvalues --- 0.06823 0.07047 0.07075 0.07789 0.08101 Eigenvalues --- 0.08257 0.08952 0.09469 0.09912 0.10712 Eigenvalues --- 0.11350 0.14143 0.15996 0.16023 0.17239 Eigenvalues --- 0.20473 0.21095 0.22016 0.22893 0.23823 Eigenvalues --- 0.25011 0.25670 0.26194 0.28049 0.28499 Eigenvalues --- 0.28821 0.29964 0.30538 0.30885 0.31339 Eigenvalues --- 0.33133 0.33694 0.33760 0.34362 0.36045 Eigenvalues --- 0.37189 0.37305 0.42602 0.45401 0.56553 Eigenvalues --- 0.66173 1.03044 1.12057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.06035648D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62649 -0.62457 -0.12699 0.15349 -0.02842 Iteration 1 RMS(Cart)= 0.00113635 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64237 0.00020 0.00020 -0.00005 0.00015 2.64252 R2 2.85569 -0.00002 -0.00011 -0.00003 -0.00014 2.85555 R3 2.30515 0.00012 0.00002 0.00004 0.00006 2.30521 R4 2.64237 0.00022 0.00009 0.00014 0.00024 2.64260 R5 2.85472 0.00015 0.00034 0.00018 0.00052 2.85524 R6 2.30520 0.00010 -0.00003 0.00007 0.00003 2.30524 R7 2.92705 0.00010 0.00049 0.00000 0.00049 2.92754 R8 2.90326 0.00000 -0.00013 0.00003 -0.00011 2.90315 R9 4.14581 -0.00019 -0.00169 -0.00104 -0.00273 4.14309 R10 2.11857 -0.00003 -0.00023 0.00001 -0.00022 2.11835 R11 2.90194 0.00016 0.00001 0.00031 0.00032 2.90226 R12 4.13980 0.00009 0.00091 0.00044 0.00135 4.14115 R13 2.11843 0.00003 0.00010 0.00001 0.00011 2.11853 R14 2.54012 -0.00015 0.00008 -0.00040 -0.00032 2.53980 R15 2.84271 0.00002 0.00039 -0.00024 0.00016 2.84287 R16 2.06577 -0.00003 0.00000 -0.00010 -0.00010 2.06567 R17 2.84306 0.00000 0.00001 -0.00018 -0.00017 2.84288 R18 2.06577 -0.00002 0.00006 -0.00014 -0.00008 2.06569 R19 2.90091 0.00000 -0.00054 0.00034 -0.00020 2.90071 R20 2.11365 -0.00011 -0.00058 0.00006 -0.00052 2.11313 R21 4.11255 -0.00009 -0.00205 -0.00009 -0.00214 4.11041 R22 2.88339 -0.00010 -0.00036 -0.00012 -0.00049 2.88290 R23 2.11517 -0.00005 -0.00016 -0.00010 -0.00025 2.11492 R24 2.11765 0.00005 -0.00023 0.00032 0.00009 2.11774 R25 2.90092 0.00001 -0.00036 0.00019 -0.00017 2.90074 R26 2.11524 -0.00004 -0.00018 -0.00002 -0.00020 2.11504 R27 2.11742 0.00007 -0.00019 0.00035 0.00016 2.11757 R28 4.11263 -0.00010 -0.00202 -0.00036 -0.00238 4.11025 R29 2.11317 -0.00007 -0.00018 0.00002 -0.00017 2.11300 R30 4.35879 0.00001 -0.00053 0.00095 0.00042 4.35922 A1 1.93823 0.00001 0.00007 0.00015 0.00021 1.93844 A2 2.01955 0.00000 0.00011 -0.00022 -0.00011 2.01944 A3 2.32526 -0.00001 -0.00021 0.00009 -0.00011 2.32515 A4 1.91355 -0.00002 0.00012 -0.00016 -0.00005 1.91350 A5 1.93851 -0.00006 -0.00015 0.00009 -0.00005 1.93845 A6 2.01931 0.00004 0.00018 -0.00009 0.00010 2.01941 A7 2.32520 0.00002 -0.00003 0.00000 -0.00002 2.32518 A8 1.81725 0.00003 0.00000 -0.00011 -0.00011 1.81713 A9 1.97675 -0.00004 -0.00098 -0.00024 -0.00122 1.97554 A10 1.73780 -0.00005 -0.00116 -0.00022 -0.00138 1.73641 A11 1.90073 0.00000 -0.00018 0.00020 0.00002 1.90076 A12 1.91199 -0.00001 0.00019 0.00004 0.00023 1.91222 A13 2.40975 0.00000 0.00044 0.00035 0.00079 2.41054 A14 1.94363 -0.00005 -0.00065 -0.00045 -0.00110 1.94253 A15 1.91238 0.00007 0.00150 0.00050 0.00200 1.91438 A16 1.61427 0.00007 0.00145 0.00028 0.00173 1.61600 A17 1.81697 0.00004 -0.00004 0.00003 -0.00001 1.81696 A18 1.97555 -0.00001 0.00034 0.00013 0.00047 1.97602 A19 1.73736 0.00001 0.00044 0.00014 0.00058 1.73793 A20 1.89966 0.00001 -0.00060 0.00051 -0.00008 1.89958 A21 1.91352 -0.00006 -0.00035 -0.00026 -0.00061 1.91292 A22 2.41255 -0.00009 -0.00067 -0.00033 -0.00100 2.41155 A23 1.94235 0.00000 -0.00024 -0.00017 -0.00040 1.94195 A24 1.91447 0.00003 0.00082 -0.00024 0.00058 1.91505 A25 1.61388 0.00006 0.00101 0.00006 0.00107 1.61495 A26 1.99351 0.00001 0.00004 0.00010 0.00014 1.99365 A27 2.20096 -0.00001 0.00007 -0.00004 0.00004 2.20100 A28 2.08865 -0.00001 -0.00012 -0.00006 -0.00018 2.08847 A29 1.99394 0.00003 -0.00013 -0.00006 -0.00020 1.99374 A30 2.20098 -0.00003 0.00015 -0.00010 0.00005 2.20103 A31 2.08820 0.00001 -0.00002 0.00016 0.00014 2.08835 A32 1.86087 0.00001 -0.00032 0.00018 -0.00014 1.86073 A33 1.89627 0.00004 0.00011 0.00007 0.00018 1.89645 A34 1.87596 -0.00001 0.00031 -0.00005 0.00026 1.87622 A35 1.96441 0.00004 0.00094 0.00038 0.00132 1.96572 A36 1.93528 0.00000 -0.00022 0.00023 0.00001 1.93529 A37 1.92138 0.00000 0.00000 -0.00015 -0.00015 1.92123 A38 1.90486 -0.00004 -0.00104 -0.00022 -0.00126 1.90361 A39 1.90799 -0.00001 0.00025 -0.00011 0.00014 1.90813 A40 1.92511 0.00001 0.00024 0.00022 0.00046 1.92557 A41 1.92627 0.00003 0.00010 0.00027 0.00037 1.92664 A42 1.87756 0.00001 0.00043 -0.00001 0.00043 1.87798 A43 1.92055 0.00002 0.00025 -0.00004 0.00020 1.92075 A44 1.92402 0.00006 0.00048 0.00066 0.00114 1.92516 A45 1.92700 0.00000 -0.00011 0.00015 0.00004 1.92704 A46 1.90489 -0.00006 -0.00112 -0.00036 -0.00147 1.90341 A47 1.90850 -0.00001 0.00030 -0.00024 0.00007 1.90856 A48 1.87825 -0.00001 0.00017 -0.00019 -0.00001 1.87824 A49 1.86203 -0.00001 -0.00042 0.00013 -0.00029 1.86174 A50 1.89634 0.00001 0.00023 0.00006 0.00030 1.89663 A51 1.87520 -0.00002 0.00011 0.00000 0.00011 1.87531 A52 1.96619 0.00001 -0.00025 -0.00015 -0.00040 1.96579 A53 1.93628 0.00000 -0.00042 -0.00015 -0.00056 1.93572 A54 1.21476 -0.00001 0.00007 -0.00018 -0.00011 1.21465 A55 1.21514 -0.00002 -0.00006 -0.00025 -0.00030 1.21484 D1 -0.02325 -0.00002 -0.00067 0.00054 -0.00014 -0.02339 D2 3.13386 -0.00003 0.00136 -0.00086 0.00050 3.13437 D3 0.01636 0.00001 -0.00039 -0.00077 -0.00116 0.01519 D4 2.09307 -0.00005 -0.00066 -0.00099 -0.00166 2.09141 D5 2.55212 -0.00007 -0.00093 -0.00106 -0.00200 2.55012 D6 -2.05657 -0.00001 0.00018 -0.00084 -0.00066 -2.05722 D7 3.13875 0.00002 -0.00290 0.00095 -0.00195 3.13680 D8 -1.06772 -0.00003 -0.00317 0.00073 -0.00245 -1.07017 D9 -0.60867 -0.00006 -0.00344 0.00066 -0.00279 -0.61146 D10 1.06583 0.00000 -0.00233 0.00088 -0.00145 1.06438 D11 0.02055 0.00002 0.00151 -0.00005 0.00146 0.02201 D12 -3.13791 0.00002 0.00191 0.00053 0.00245 -3.13546 D13 -0.00966 -0.00002 -0.00169 -0.00043 -0.00211 -0.01178 D14 -2.08533 0.00000 -0.00140 -0.00028 -0.00168 -2.08701 D15 -2.54249 0.00000 -0.00143 -0.00064 -0.00207 -2.54456 D16 2.06540 -0.00006 -0.00253 -0.00090 -0.00343 2.06196 D17 -3.13040 -0.00002 -0.00218 -0.00115 -0.00333 -3.13373 D18 1.07712 0.00000 -0.00189 -0.00101 -0.00290 1.07422 D19 0.61996 0.00000 -0.00192 -0.00136 -0.00329 0.61667 D20 -1.05534 -0.00006 -0.00303 -0.00163 -0.00465 -1.05999 D21 -0.00385 0.00000 0.00120 0.00069 0.00188 -0.00196 D22 -2.12238 0.00003 0.00100 0.00064 0.00164 -2.12074 D23 -2.14261 0.00003 0.00114 0.00072 0.00186 -2.14075 D24 2.03966 0.00003 0.00036 0.00123 0.00159 2.04125 D25 2.11548 -0.00003 0.00014 0.00036 0.00050 2.11599 D26 -0.00305 -0.00001 -0.00006 0.00032 0.00026 -0.00279 D27 -0.02329 0.00000 0.00008 0.00040 0.00048 -0.02281 D28 -2.12420 0.00000 -0.00070 0.00091 0.00021 -2.12399 D29 2.13332 -0.00004 -0.00047 0.00048 0.00002 2.13333 D30 0.01478 -0.00002 -0.00066 0.00044 -0.00022 0.01456 D31 -0.00545 -0.00002 -0.00052 0.00052 0.00000 -0.00546 D32 -2.10637 -0.00001 -0.00130 0.00103 -0.00027 -2.10664 D33 -2.04939 0.00001 0.00172 0.00073 0.00245 -2.04694 D34 2.11526 0.00004 0.00153 0.00068 0.00221 2.11747 D35 2.09503 0.00004 0.00167 0.00076 0.00243 2.09746 D36 -0.00589 0.00004 0.00089 0.00127 0.00216 -0.00373 D37 2.99724 0.00001 -0.00007 -0.00050 -0.00056 2.99667 D38 0.98011 0.00000 -0.00032 -0.00056 -0.00089 0.97923 D39 0.97705 0.00001 0.00041 -0.00025 0.00016 0.97721 D40 -1.04007 0.00000 0.00015 -0.00032 -0.00016 -1.04023 D41 -1.15999 0.00003 0.00013 -0.00004 0.00008 -1.15991 D42 3.10607 0.00002 -0.00013 -0.00011 -0.00024 3.10583 D43 -2.99297 0.00001 -0.00021 -0.00008 -0.00029 -2.99326 D44 -0.97609 -0.00001 -0.00019 0.00002 -0.00017 -0.97626 D45 -0.97286 0.00001 -0.00028 -0.00013 -0.00041 -0.97327 D46 1.04401 -0.00001 -0.00026 -0.00003 -0.00029 1.04373 D47 1.16495 -0.00002 -0.00028 -0.00066 -0.00093 1.16402 D48 -3.10136 -0.00003 -0.00026 -0.00056 -0.00081 -3.10217 D49 -0.00054 0.00000 -0.00040 0.00023 -0.00016 -0.00070 D50 3.12939 -0.00003 -0.00060 0.00001 -0.00059 3.12880 D51 -3.12920 0.00002 -0.00019 -0.00006 -0.00025 -3.12945 D52 0.00073 -0.00001 -0.00039 -0.00028 -0.00068 0.00005 D53 1.02549 0.00002 0.00076 -0.00008 0.00068 1.02617 D54 -1.00553 0.00002 0.00065 -0.00022 0.00043 -1.00510 D55 3.13989 0.00002 0.00126 0.00006 0.00132 3.14121 D56 -2.12813 0.00000 0.00057 0.00019 0.00076 -2.12737 D57 2.12404 0.00000 0.00046 0.00005 0.00051 2.12454 D58 -0.01373 0.00000 0.00107 0.00033 0.00140 -0.01233 D59 -1.02598 -0.00005 -0.00003 -0.00011 -0.00014 -1.02612 D60 1.00474 -0.00001 0.00009 0.00004 0.00013 1.00487 D61 3.14063 0.00001 0.00063 0.00054 0.00116 -3.14139 D62 2.12645 -0.00003 0.00016 0.00010 0.00026 2.12671 D63 -2.12601 0.00001 0.00028 0.00025 0.00053 -2.12548 D64 0.00988 0.00004 0.00082 0.00075 0.00156 0.01144 D65 1.04915 0.00005 0.00001 -0.00013 -0.00012 1.04903 D66 -3.11878 0.00003 -0.00036 -0.00009 -0.00045 -3.11922 D67 -1.06954 0.00002 -0.00027 -0.00030 -0.00058 -1.07012 D68 -0.95817 0.00003 0.00016 -0.00035 -0.00019 -0.95836 D69 1.15708 0.00001 -0.00020 -0.00031 -0.00051 1.15657 D70 -3.07687 -0.00001 -0.00012 -0.00052 -0.00064 -3.07751 D71 -3.11200 -0.00002 -0.00107 -0.00093 -0.00200 -3.11401 D72 -0.99675 -0.00003 -0.00143 -0.00090 -0.00233 -0.99907 D73 1.05249 -0.00005 -0.00135 -0.00110 -0.00246 1.05003 D74 -0.00317 -0.00001 -0.00025 0.00040 0.00015 -0.00303 D75 2.09873 -0.00004 -0.00117 0.00034 -0.00083 2.09790 D76 -2.11149 -0.00001 -0.00072 0.00063 -0.00009 -2.11158 D77 -2.10628 0.00004 0.00089 0.00063 0.00151 -2.10476 D78 -0.00438 0.00001 -0.00003 0.00057 0.00054 -0.00384 D79 2.06859 0.00004 0.00042 0.00086 0.00127 2.06987 D80 2.10457 0.00000 0.00012 0.00034 0.00046 2.10504 D81 -2.07671 -0.00003 -0.00080 0.00028 -0.00051 -2.07722 D82 -0.00374 0.00000 -0.00034 0.00056 0.00022 -0.00352 D83 2.11755 0.00001 0.00039 -0.00036 0.00003 2.11758 D84 0.00182 0.00000 0.00017 -0.00027 -0.00011 0.00171 D85 -2.09929 -0.00004 -0.00046 -0.00069 -0.00115 -2.10044 D86 -1.04512 0.00000 0.00017 -0.00043 -0.00026 -1.04538 D87 0.96321 -0.00001 -0.00015 -0.00024 -0.00040 0.96281 D88 3.11938 -0.00001 -0.00066 -0.00052 -0.00118 3.11821 D89 3.12466 -0.00005 0.00013 -0.00099 -0.00086 3.12380 D90 -1.15020 -0.00006 -0.00019 -0.00080 -0.00099 -1.15119 D91 1.00598 -0.00006 -0.00069 -0.00108 -0.00177 1.00420 D92 1.07428 0.00001 0.00038 -0.00042 -0.00004 1.07424 D93 3.08261 0.00000 0.00006 -0.00023 -0.00017 3.08243 D94 -1.04440 0.00000 -0.00044 -0.00051 -0.00095 -1.04536 D95 0.00182 0.00000 0.00017 -0.00027 -0.00011 0.00171 D96 -2.11367 -0.00001 -0.00027 -0.00016 -0.00043 -2.11410 D97 2.10246 0.00007 0.00079 0.00051 0.00130 2.10376 D98 -0.00247 0.00000 -0.00023 0.00037 0.00015 -0.00233 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009724 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-2.077483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423991 0.148429 0.948932 2 8 0 -3.209883 1.304716 0.977087 3 6 0 -2.384709 2.433689 0.983954 4 6 0 -0.926754 2.041083 0.927933 5 6 0 -0.953293 0.492334 0.902246 6 8 0 -3.035523 -0.907079 0.948385 7 8 0 -2.959703 3.509111 1.014858 8 6 0 1.213692 0.540481 2.019956 9 6 0 1.235193 1.884092 2.044251 10 6 0 -0.123599 2.521649 2.146191 11 6 0 -0.791979 1.982840 3.418649 12 6 0 -0.814155 0.457651 3.392961 13 6 0 -0.164845 -0.056438 2.100538 14 1 0 -0.074472 3.638645 2.164115 15 1 0 -0.225611 2.348432 4.312017 16 1 0 -0.255569 0.046272 4.271270 17 1 0 -0.151685 -1.174282 2.077852 18 1 0 2.127221 2.514867 2.008116 19 1 0 2.085128 -0.116752 1.960576 20 1 0 -1.867744 0.081031 3.454486 21 1 0 -1.834684 2.387324 3.489656 22 1 0 -0.518480 0.093980 -0.051205 23 1 0 -0.474615 2.456182 -0.010079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398363 0.000000 3 C 2.285867 1.398406 0.000000 4 C 2.413359 2.399443 1.510931 0.000000 5 C 1.511093 2.399534 2.413397 1.549189 0.000000 6 O 1.219864 2.218842 3.403756 3.624773 2.509216 7 O 3.403751 2.218868 1.219879 2.509092 3.624818 8 C 3.812288 4.608649 4.195954 2.832990 2.438733 9 C 4.195459 4.607951 3.811821 2.438202 2.833838 10 C 3.515311 3.517510 2.543846 1.536280 2.520696 11 C 3.482533 3.502476 2.944113 2.495040 2.929149 12 C 2.942868 3.506206 3.489224 2.931944 2.494839 13 C 2.543995 3.519537 3.517853 2.520933 1.535808 14 H 4.379329 4.084980 2.860401 2.192427 3.501987 15 H 4.580746 4.595322 3.967995 3.469596 3.949831 16 H 3.968679 4.600357 4.586878 3.950653 3.469310 17 H 2.861364 4.087749 4.381834 3.501660 2.191401 18 H 5.237884 5.568857 4.627420 3.273840 3.847487 19 H 4.628811 5.570005 5.238128 3.846302 3.274607 20 H 2.567441 3.071847 3.450476 3.333277 2.742137 21 H 3.437327 3.062060 2.565779 2.739825 3.326037 22 H 2.152722 3.125206 3.166797 2.217342 1.121079 23 H 3.169462 3.127628 2.153384 1.120983 2.217694 6 7 8 9 10 6 O 0.000000 7 O 4.417341 0.000000 8 C 4.615140 5.219216 0.000000 9 C 5.218292 4.614921 1.344003 0.000000 10 C 4.655128 3.209125 2.393598 1.504389 0.000000 11 C 4.414445 3.578651 2.838919 2.451152 1.534991 12 C 3.573922 4.423817 2.450341 2.837883 2.508264 13 C 3.208090 4.658656 1.504383 2.393518 2.578821 14 H 5.559625 3.108397 3.358388 2.192726 1.118220 15 H 5.459669 4.437758 3.254817 2.737211 2.175135 16 H 4.436055 5.468804 2.733384 3.249548 3.265098 17 H 3.108636 5.563191 2.192719 3.358305 3.696670 18 H 6.283842 5.277488 2.175518 1.093114 2.255061 19 H 5.279224 6.284233 1.093106 2.175492 3.445880 20 H 2.936087 4.346941 3.429901 3.855906 3.272659 21 H 4.330492 2.940867 3.855314 3.430245 2.179622 22 H 2.887352 4.331187 2.736694 3.266620 3.298190 23 H 4.334561 2.887008 3.262106 2.733314 2.185635 11 12 13 14 15 11 C 0.000000 12 C 1.525566 0.000000 13 C 2.507861 1.535008 0.000000 14 H 2.197808 3.489400 3.696734 0.000000 15 H 1.119168 2.183140 3.267680 2.510175 0.000000 16 H 2.182887 1.119230 2.175053 4.168698 2.302716 17 H 3.489289 2.198087 1.118152 4.814320 4.172107 18 H 3.285481 3.847288 3.445826 2.476825 3.297193 19 H 3.848637 3.284434 2.255128 4.336855 4.116543 20 H 2.185277 1.120570 2.179894 4.187780 2.927981 21 H 1.120662 2.185055 3.269554 2.534010 1.807459 22 H 3.960112 3.475912 2.185791 4.203503 4.919963 23 H 3.475766 3.961072 3.296046 2.507080 4.330604 16 17 18 19 20 16 H 0.000000 17 H 2.512295 0.000000 18 H 4.110172 4.336831 0.000000 19 H 3.293136 2.476984 2.632386 0.000000 20 H 1.807609 2.532941 4.896457 4.230375 0.000000 21 H 2.930026 4.184581 4.231775 4.896265 2.306799 22 H 4.330726 2.505178 4.135364 3.297036 3.756401 23 H 4.917885 4.200477 3.293342 4.129861 4.425534 21 22 23 21 H 0.000000 22 H 4.419221 0.000000 23 H 3.755352 2.362966 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 1.409476 1.143989 -0.197026 2 8 0 2.146532 0.002429 0.133137 3 6 0 1.413369 -1.141874 -0.196383 4 6 0 0.088807 -0.776000 -0.824540 5 6 0 0.086868 0.773186 -0.826800 6 8 0 1.945859 2.210720 0.052867 7 8 0 1.953945 -2.206614 0.053040 8 6 0 -2.344010 0.666595 -0.662828 9 6 0 -2.341730 -0.677399 -0.658416 10 6 0 -1.120611 -1.290743 -0.029239 11 6 0 -1.025551 -0.759519 1.407759 12 6 0 -1.030938 0.766032 1.403599 13 6 0 -1.125378 1.288063 -0.036822 14 1 0 -1.146483 -2.408610 -0.040080 15 1 0 -1.891393 -1.149743 1.999856 16 1 0 -1.901964 1.152929 1.990370 17 1 0 -1.154778 2.405679 -0.055102 18 1 0 -3.130883 -1.324239 -1.050504 19 1 0 -3.135385 1.308129 -1.059110 20 1 0 -0.097661 1.161441 1.881432 21 1 0 -0.087622 -1.145334 1.884539 22 1 0 0.057296 1.178226 -1.871734 23 1 0 0.056372 -1.184737 -1.867845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962648 0.9030821 0.6743456 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3701294976 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=895364. SCF Done: E(RAM1) = -0.159908651363 A.U. after 11 cycles Convg = 0.3725D-08 -V/T = 0.9966 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 0.000127180 -0.000049367 0.000020788 2 8 -0.000072765 0.000020219 0.000004042 3 6 0.000050321 0.000061527 0.000018920 4 6 0.000030463 0.000117067 0.000095882 5 6 -0.000139821 -0.000003856 -0.000236962 6 8 -0.000031213 -0.000048361 0.000001246 7 8 -0.000010912 0.000014804 0.000007628 8 6 0.000009033 -0.000057756 -0.000033489 9 6 0.000003671 0.000091449 0.000002819 10 6 -0.000008322 0.000037712 -0.000076345 11 6 -0.000023392 -0.000098746 0.000054343 12 6 0.000048439 0.000143850 0.000079994 13 6 0.000029638 -0.000118741 0.000050080 14 1 -0.000029106 -0.000054473 -0.000029405 15 1 0.000009274 0.000005751 -0.000013698 16 1 -0.000033897 -0.000036577 -0.000029981 17 1 0.000000553 -0.000010767 0.000048409 18 1 0.000019396 0.000000981 0.000011441 19 1 0.000015842 -0.000010256 0.000009926 20 1 -0.000022255 -0.000031997 -0.000023918 21 1 0.000002271 0.000039169 -0.000010598 22 1 0.000046177 0.000005406 0.000051671 23 1 -0.000020575 -0.000017039 -0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236962 RMS 0.000058508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089181 RMS 0.000019291 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -2.87D-06 DEPred=-2.08D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0454D+00 4.6307D-02 Trust test= 1.38D+00 RLast= 1.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00754 0.00824 0.01176 0.01445 0.01540 Eigenvalues --- 0.01755 0.01997 0.02250 0.02412 0.03172 Eigenvalues --- 0.03591 0.03925 0.04142 0.04418 0.04598 Eigenvalues --- 0.04874 0.05157 0.05208 0.05774 0.06043 Eigenvalues --- 0.06785 0.07019 0.07141 0.07922 0.08105 Eigenvalues --- 0.08248 0.08940 0.09458 0.10011 0.10683 Eigenvalues --- 0.11283 0.14140 0.15991 0.16002 0.17236 Eigenvalues --- 0.19982 0.20915 0.22095 0.22791 0.23813 Eigenvalues --- 0.25011 0.25748 0.26280 0.27982 0.28427 Eigenvalues --- 0.28802 0.29848 0.30207 0.30847 0.31354 Eigenvalues --- 0.33200 0.33618 0.33698 0.33807 0.36136 Eigenvalues --- 0.37231 0.37360 0.42670 0.45550 0.57381 Eigenvalues --- 0.64979 1.03051 1.10893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.56387508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28304 -0.27922 -0.06882 0.08584 -0.02084 Iteration 1 RMS(Cart)= 0.00051427 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64252 0.00009 0.00002 0.00015 0.00018 2.64270 R2 2.85555 -0.00005 -0.00011 -0.00013 -0.00023 2.85532 R3 2.30521 0.00006 0.00002 0.00002 0.00004 2.30525 R4 2.64260 0.00007 0.00006 0.00004 0.00010 2.64271 R5 2.85524 0.00000 0.00008 -0.00005 0.00002 2.85527 R6 2.30524 0.00002 0.00002 -0.00002 0.00000 2.30523 R7 2.92754 0.00008 0.00017 0.00012 0.00029 2.92783 R8 2.90315 -0.00002 -0.00009 -0.00011 -0.00020 2.90295 R9 4.14309 -0.00005 -0.00055 -0.00018 -0.00072 4.14236 R10 2.11835 -0.00001 -0.00005 -0.00005 -0.00010 2.11825 R11 2.90226 0.00006 0.00016 0.00011 0.00026 2.90252 R12 4.14115 0.00005 0.00012 0.00035 0.00048 4.14162 R13 2.11853 -0.00003 0.00000 -0.00010 -0.00010 2.11843 R14 2.53980 0.00008 0.00001 0.00016 0.00017 2.53996 R15 2.84287 0.00003 -0.00004 0.00020 0.00016 2.84303 R16 2.06567 0.00002 -0.00002 0.00008 0.00006 2.06573 R17 2.84288 0.00002 -0.00010 0.00012 0.00003 2.84291 R18 2.06569 0.00002 -0.00002 0.00006 0.00005 2.06573 R19 2.90071 0.00004 0.00009 0.00000 0.00009 2.90080 R20 2.11313 -0.00002 -0.00013 -0.00006 -0.00019 2.11294 R21 4.11041 0.00001 -0.00054 0.00024 -0.00030 4.11011 R22 2.88290 -0.00003 -0.00016 -0.00010 -0.00027 2.88263 R23 2.11492 -0.00001 -0.00007 0.00003 -0.00004 2.11488 R24 2.11774 0.00001 0.00009 -0.00007 0.00001 2.11776 R25 2.90074 0.00004 0.00010 0.00002 0.00012 2.90087 R26 2.11504 -0.00003 -0.00006 -0.00005 -0.00011 2.11493 R27 2.11757 0.00003 0.00014 -0.00003 0.00011 2.11768 R28 4.11025 0.00000 -0.00061 0.00018 -0.00043 4.10982 R29 2.11300 -0.00002 -0.00019 0.00007 -0.00012 2.11288 R30 4.35922 0.00001 0.00077 0.00008 0.00085 4.36007 A1 1.93844 -0.00001 0.00007 -0.00007 0.00000 1.93844 A2 2.01944 0.00000 -0.00009 0.00005 -0.00005 2.01940 A3 2.32515 0.00001 0.00002 0.00003 0.00005 2.32520 A4 1.91350 0.00001 -0.00002 0.00006 0.00004 1.91354 A5 1.93845 -0.00002 0.00001 -0.00005 -0.00005 1.93841 A6 2.01941 0.00001 -0.00004 0.00002 -0.00002 2.01939 A7 2.32518 0.00001 0.00004 0.00003 0.00007 2.32525 A8 1.81713 0.00000 -0.00005 0.00001 -0.00004 1.81710 A9 1.97554 -0.00001 -0.00029 -0.00001 -0.00030 1.97523 A10 1.73641 -0.00002 -0.00025 -0.00002 -0.00028 1.73614 A11 1.90076 0.00000 0.00008 -0.00004 0.00004 1.90079 A12 1.91222 0.00001 0.00005 0.00011 0.00016 1.91237 A13 2.41054 0.00001 0.00014 0.00012 0.00026 2.41081 A14 1.94253 -0.00001 -0.00017 -0.00011 -0.00028 1.94225 A15 1.91438 0.00000 0.00035 0.00004 0.00038 1.91476 A16 1.61600 0.00001 0.00027 0.00001 0.00028 1.61628 A17 1.81696 0.00002 0.00000 0.00005 0.00005 1.81701 A18 1.97602 -0.00002 -0.00010 -0.00005 -0.00015 1.97588 A19 1.73793 -0.00002 -0.00007 -0.00013 -0.00019 1.73774 A20 1.89958 0.00002 0.00026 0.00023 0.00049 1.90007 A21 1.91292 -0.00001 -0.00013 -0.00009 -0.00022 1.91270 A22 2.41155 -0.00002 -0.00021 -0.00014 -0.00035 2.41120 A23 1.94195 0.00001 -0.00002 0.00006 0.00005 1.94199 A24 1.91505 -0.00001 -0.00001 -0.00019 -0.00020 1.91485 A25 1.61495 0.00001 0.00016 0.00001 0.00018 1.61512 A26 1.99365 -0.00001 0.00003 0.00001 0.00004 1.99369 A27 2.20100 0.00000 0.00001 -0.00003 -0.00001 2.20098 A28 2.08847 0.00000 -0.00005 0.00002 -0.00003 2.08844 A29 1.99374 0.00000 -0.00003 -0.00005 -0.00008 1.99366 A30 2.20103 -0.00001 -0.00002 -0.00002 -0.00004 2.20099 A31 2.08835 0.00001 0.00005 0.00007 0.00012 2.08847 A32 1.86073 0.00002 -0.00006 0.00024 0.00018 1.86092 A33 1.89645 -0.00001 0.00004 -0.00007 -0.00003 1.89642 A34 1.87622 -0.00001 0.00011 -0.00017 -0.00006 1.87616 A35 1.96572 0.00000 0.00023 0.00010 0.00033 1.96605 A36 1.93529 0.00000 -0.00005 -0.00007 -0.00011 1.93517 A37 1.92123 0.00002 -0.00004 0.00001 -0.00002 1.92120 A38 1.90361 -0.00001 -0.00040 0.00016 -0.00025 1.90336 A39 1.90813 -0.00003 -0.00013 -0.00021 -0.00034 1.90779 A40 1.92557 0.00000 0.00017 -0.00001 0.00016 1.92573 A41 1.92664 0.00001 0.00028 0.00008 0.00036 1.92700 A42 1.87798 0.00001 0.00011 -0.00002 0.00009 1.87807 A43 1.92075 0.00001 0.00006 0.00009 0.00015 1.92090 A44 1.92516 0.00002 0.00051 -0.00005 0.00046 1.92562 A45 1.92704 0.00000 0.00015 0.00003 0.00019 1.92723 A46 1.90341 -0.00001 -0.00046 0.00014 -0.00032 1.90309 A47 1.90856 -0.00002 -0.00015 -0.00019 -0.00034 1.90822 A48 1.87824 0.00000 -0.00012 -0.00002 -0.00015 1.87810 A49 1.86174 0.00001 -0.00015 0.00004 -0.00011 1.86164 A50 1.89663 -0.00002 0.00006 -0.00016 -0.00010 1.89654 A51 1.87531 0.00000 0.00006 0.00003 0.00010 1.87540 A52 1.96579 0.00000 0.00004 -0.00001 0.00004 1.96583 A53 1.93572 0.00001 -0.00011 -0.00006 -0.00017 1.93555 A54 1.21465 -0.00001 -0.00018 -0.00005 -0.00023 1.21442 A55 1.21484 -0.00001 -0.00025 -0.00006 -0.00031 1.21453 D1 -0.02339 -0.00001 0.00024 0.00000 0.00024 -0.02315 D2 3.13437 -0.00001 0.00021 -0.00008 0.00012 3.13449 D3 0.01519 0.00001 -0.00036 -0.00017 -0.00053 0.01466 D4 2.09141 0.00000 -0.00058 -0.00027 -0.00084 2.09057 D5 2.55012 -0.00002 -0.00067 -0.00039 -0.00106 2.54906 D6 -2.05722 -0.00002 -0.00047 -0.00038 -0.00084 -2.05806 D7 3.13680 0.00002 -0.00032 -0.00007 -0.00039 3.13641 D8 -1.07017 0.00000 -0.00053 -0.00017 -0.00070 -1.07087 D9 -0.61146 -0.00001 -0.00063 -0.00029 -0.00092 -0.61238 D10 1.06438 -0.00001 -0.00042 -0.00028 -0.00070 1.06368 D11 0.02201 0.00000 -0.00001 0.00018 0.00017 0.02218 D12 -3.13546 0.00000 0.00007 0.00019 0.00025 -3.13521 D13 -0.01178 0.00000 -0.00021 -0.00028 -0.00049 -0.01227 D14 -2.08701 0.00000 -0.00009 -0.00041 -0.00050 -2.08751 D15 -2.54456 0.00000 -0.00018 -0.00042 -0.00060 -2.54516 D16 2.06196 0.00000 -0.00040 -0.00042 -0.00081 2.06115 D17 -3.13373 0.00000 -0.00031 -0.00028 -0.00059 -3.13432 D18 1.07422 0.00000 -0.00018 -0.00042 -0.00060 1.07362 D19 0.61667 0.00000 -0.00028 -0.00043 -0.00070 0.61597 D20 -1.05999 0.00000 -0.00049 -0.00043 -0.00092 -1.06091 D21 -0.00196 -0.00001 0.00033 0.00025 0.00058 -0.00138 D22 -2.12074 0.00001 0.00052 0.00033 0.00084 -2.11990 D23 -2.14075 0.00002 0.00067 0.00055 0.00122 -2.13954 D24 2.04125 0.00003 0.00063 0.00058 0.00121 2.04246 D25 2.11599 -0.00001 -0.00001 0.00030 0.00029 2.11628 D26 -0.00279 0.00000 0.00017 0.00037 0.00055 -0.00224 D27 -0.02281 0.00001 0.00033 0.00059 0.00092 -0.02188 D28 -2.12399 0.00002 0.00029 0.00063 0.00092 -2.12307 D29 2.13333 -0.00002 -0.00006 0.00036 0.00030 2.13364 D30 0.01456 0.00000 0.00013 0.00043 0.00056 0.01511 D31 -0.00546 0.00001 0.00028 0.00065 0.00093 -0.00452 D32 -2.10664 0.00001 0.00024 0.00068 0.00092 -2.10572 D33 -2.04694 -0.00001 0.00034 0.00035 0.00069 -2.04624 D34 2.11747 0.00001 0.00053 0.00042 0.00095 2.11842 D35 2.09746 0.00002 0.00068 0.00064 0.00133 2.09878 D36 -0.00373 0.00002 0.00064 0.00068 0.00132 -0.00241 D37 2.99667 0.00000 -0.00021 -0.00025 -0.00046 2.99621 D38 0.97923 0.00000 -0.00033 -0.00014 -0.00047 0.97876 D39 0.97721 0.00000 -0.00001 -0.00033 -0.00034 0.97687 D40 -1.04023 0.00000 -0.00012 -0.00022 -0.00035 -1.04058 D41 -1.15991 0.00000 -0.00005 -0.00029 -0.00034 -1.16025 D42 3.10583 0.00000 -0.00017 -0.00018 -0.00035 3.10548 D43 -2.99326 -0.00001 -0.00004 -0.00017 -0.00022 -2.99347 D44 -0.97626 -0.00001 -0.00002 -0.00019 -0.00021 -0.97647 D45 -0.97327 0.00000 -0.00019 -0.00020 -0.00038 -0.97365 D46 1.04373 -0.00001 -0.00016 -0.00021 -0.00038 1.04335 D47 1.16402 -0.00001 -0.00030 -0.00030 -0.00060 1.16342 D48 -3.10217 -0.00002 -0.00028 -0.00031 -0.00059 -3.10276 D49 -0.00070 -0.00001 0.00005 -0.00005 0.00000 -0.00070 D50 3.12880 -0.00001 -0.00040 0.00003 -0.00037 3.12843 D51 -3.12945 0.00000 0.00030 -0.00001 0.00029 -3.12916 D52 0.00005 0.00000 -0.00015 0.00006 -0.00008 -0.00003 D53 1.02617 -0.00001 0.00012 0.00001 0.00012 1.02629 D54 -1.00510 0.00002 0.00009 0.00015 0.00024 -1.00486 D55 3.14121 0.00000 0.00016 0.00021 0.00037 3.14158 D56 -2.12737 -0.00002 -0.00012 -0.00002 -0.00014 -2.12751 D57 2.12454 0.00001 -0.00014 0.00012 -0.00002 2.12452 D58 -0.01233 -0.00001 -0.00007 0.00018 0.00011 -0.01222 D59 -1.02612 0.00000 -0.00013 0.00020 0.00007 -1.02605 D60 1.00487 -0.00001 -0.00007 0.00016 0.00009 1.00497 D61 -3.14139 -0.00001 0.00010 0.00002 0.00011 -3.14128 D62 2.12671 0.00001 0.00028 0.00013 0.00041 2.12713 D63 -2.12548 0.00000 0.00035 0.00009 0.00044 -2.12504 D64 0.01144 0.00000 0.00051 -0.00005 0.00046 0.01190 D65 1.04903 0.00001 -0.00002 -0.00033 -0.00035 1.04869 D66 -3.11922 0.00002 -0.00008 -0.00024 -0.00032 -3.11955 D67 -1.07012 0.00000 -0.00026 -0.00030 -0.00055 -1.07067 D68 -0.95836 -0.00001 -0.00002 -0.00049 -0.00051 -0.95887 D69 1.15657 0.00000 -0.00009 -0.00040 -0.00049 1.15608 D70 -3.07751 -0.00002 -0.00026 -0.00046 -0.00072 -3.07823 D71 -3.11401 0.00000 -0.00035 -0.00045 -0.00080 -3.11481 D72 -0.99907 0.00000 -0.00042 -0.00036 -0.00078 -0.99986 D73 1.05003 -0.00001 -0.00059 -0.00042 -0.00101 1.04902 D74 -0.00303 0.00001 0.00008 0.00055 0.00063 -0.00240 D75 2.09790 0.00001 -0.00013 0.00074 0.00062 2.09852 D76 -2.11158 0.00002 0.00014 0.00070 0.00084 -2.11074 D77 -2.10476 0.00001 0.00050 0.00035 0.00085 -2.10392 D78 -0.00384 0.00001 0.00029 0.00055 0.00084 -0.00300 D79 2.06987 0.00002 0.00055 0.00051 0.00106 2.07093 D80 2.10504 -0.00001 0.00008 0.00034 0.00042 2.10545 D81 -2.07722 0.00000 -0.00013 0.00053 0.00040 -2.07681 D82 -0.00352 0.00000 0.00014 0.00049 0.00063 -0.00289 D83 2.11758 0.00001 -0.00001 -0.00032 -0.00033 2.11725 D84 0.00171 0.00000 -0.00007 -0.00024 -0.00031 0.00140 D85 -2.10044 -0.00001 -0.00050 -0.00026 -0.00076 -2.10120 D86 -1.04538 0.00000 -0.00004 -0.00039 -0.00043 -1.04582 D87 0.96281 0.00000 -0.00015 -0.00040 -0.00056 0.96226 D88 3.11821 0.00000 -0.00013 -0.00043 -0.00056 3.11765 D89 3.12380 -0.00002 -0.00042 -0.00047 -0.00089 3.12291 D90 -1.15119 -0.00003 -0.00053 -0.00049 -0.00101 -1.15220 D91 1.00420 -0.00002 -0.00050 -0.00051 -0.00101 1.00319 D92 1.07424 0.00000 0.00008 -0.00041 -0.00033 1.07391 D93 3.08243 0.00000 -0.00003 -0.00043 -0.00045 3.08198 D94 -1.04536 0.00001 0.00000 -0.00045 -0.00046 -1.04581 D95 0.00171 0.00000 -0.00007 -0.00024 -0.00031 0.00140 D96 -2.11410 -0.00001 -0.00014 -0.00025 -0.00038 -2.11449 D97 2.10376 0.00002 0.00057 -0.00029 0.00027 2.10403 D98 -0.00233 0.00000 0.00009 0.00033 0.00042 -0.00191 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003570 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-3.045790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423728 0.148099 0.948519 2 8 0 -3.209804 1.304355 0.977534 3 6 0 -2.384773 2.433496 0.984807 4 6 0 -0.926785 2.041085 0.927932 5 6 0 -0.953195 0.492184 0.901970 6 8 0 -3.035196 -0.907472 0.947413 7 8 0 -2.959941 3.508793 1.016747 8 6 0 1.213714 0.540416 2.020002 9 6 0 1.235331 1.884116 2.044120 10 6 0 -0.123473 2.521699 2.145933 11 6 0 -0.791786 1.983088 3.418566 12 6 0 -0.814541 0.458052 3.392799 13 6 0 -0.164929 -0.056462 2.100618 14 1 0 -0.074719 3.638617 2.163621 15 1 0 -0.224920 2.348573 4.311633 16 1 0 -0.256585 0.045956 4.271096 17 1 0 -0.151835 -1.174255 2.078467 18 1 0 2.127478 2.514783 2.008254 19 1 0 2.085139 -0.116913 1.960989 20 1 0 -1.868299 0.081626 3.453662 21 1 0 -1.834198 2.388341 3.489614 22 1 0 -0.517743 0.093990 -0.051192 23 1 0 -0.475269 2.456090 -0.010359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398458 0.000000 3 C 2.286017 1.398460 0.000000 4 C 2.413433 2.399460 1.510944 0.000000 5 C 1.510969 2.399503 2.413497 1.549343 0.000000 6 O 1.219887 2.218913 3.403898 3.624881 2.509149 7 O 3.403886 2.218901 1.219878 2.509139 3.624932 8 C 3.812214 4.608455 4.195771 2.833083 2.438815 9 C 4.195571 4.607924 3.811708 2.438291 2.834013 10 C 3.515530 3.517460 2.543516 1.536173 2.520876 11 C 3.483037 3.502303 2.943409 2.494964 2.929522 12 C 2.942797 3.505284 3.488041 2.931580 2.494918 13 C 2.543885 3.519148 3.517475 2.520976 1.535947 14 H 4.379273 4.084647 2.859767 2.192043 3.501931 15 H 4.581198 4.595230 3.967360 3.469380 3.949983 16 H 3.968181 4.599198 4.585764 3.950501 3.469207 17 H 2.861276 4.087388 4.381550 3.501813 2.191653 18 H 5.238102 5.569031 4.627576 3.274143 3.847768 19 H 4.628737 5.569884 5.238094 3.846537 3.274751 20 H 2.566839 3.070165 3.448664 3.332453 2.741733 21 H 3.438516 3.062330 2.565001 2.739745 3.326782 22 H 2.152935 3.125773 3.167395 2.217471 1.121024 23 H 3.169032 3.127317 2.153386 1.120931 2.217586 6 7 8 9 10 6 O 0.000000 7 O 4.417451 0.000000 8 C 4.615198 5.218925 0.000000 9 C 5.218537 4.614692 1.344090 0.000000 10 C 4.655512 3.208577 2.393618 1.504402 0.000000 11 C 4.415294 3.577346 2.838894 2.451143 1.535037 12 C 3.574335 4.422147 2.450546 2.838057 2.508164 13 C 3.208197 4.658101 1.504466 2.393692 2.578892 14 H 5.559722 3.107520 3.358502 2.192895 1.118121 15 H 5.460536 4.436521 3.254331 2.736725 2.174975 16 H 4.435828 5.467190 2.733806 3.250241 3.265477 17 H 3.108733 5.562702 2.192770 3.358429 3.696679 18 H 6.284140 5.277591 2.175599 1.093139 2.255168 19 H 5.279218 6.284120 1.093135 2.175592 3.445931 20 H 2.936195 4.344619 3.429967 3.855943 3.272389 21 H 4.332155 2.939011 3.855431 3.430117 2.179414 22 H 2.887509 4.331940 2.736253 3.266214 3.297966 23 H 4.334063 2.887338 3.262643 2.733898 2.185786 11 12 13 14 15 11 C 0.000000 12 C 1.525424 0.000000 13 C 2.507928 1.535074 0.000000 14 H 2.197691 3.489156 3.696716 0.000000 15 H 1.119145 2.183112 3.267472 2.510125 0.000000 16 H 2.183056 1.119172 2.174826 4.169141 2.303191 17 H 3.489158 2.197970 1.118090 4.814243 4.171653 18 H 3.285389 3.847413 3.446006 2.477259 3.296506 19 H 3.848537 3.284632 2.255206 4.337055 4.115886 20 H 2.185331 1.120627 2.179740 4.187281 2.928457 21 H 1.120669 2.185197 3.269989 2.533222 1.807504 22 H 3.960178 3.475874 2.185726 4.203100 4.919667 23 H 3.475837 3.960902 3.296279 2.506991 4.330571 16 17 18 19 20 16 H 0.000000 17 H 2.511476 0.000000 18 H 4.110878 4.336958 0.000000 19 H 3.293447 2.477060 2.632461 0.000000 20 H 1.807511 2.532715 4.896498 4.230503 0.000000 21 H 2.930246 4.184946 4.231464 4.896344 2.307247 22 H 4.330437 2.505550 4.135064 3.296717 3.756082 23 H 4.918072 4.200859 3.294319 4.130647 4.424710 21 22 23 21 H 0.000000 22 H 4.419775 0.000000 23 H 3.755142 2.362835 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 1.409932 1.143737 -0.197053 2 8 0 2.146357 0.001651 0.133099 3 6 0 1.412599 -1.142278 -0.196624 4 6 0 0.088411 -0.775579 -0.825120 5 6 0 0.087155 0.773764 -0.826663 6 8 0 1.946996 2.210134 0.052915 7 8 0 1.952484 -2.207313 0.053029 8 6 0 -2.343800 0.668066 -0.662033 9 6 0 -2.342157 -0.676019 -0.658716 10 6 0 -1.121147 -1.290348 -0.030256 11 6 0 -1.025737 -0.760315 1.407207 12 6 0 -1.029874 0.765100 1.404209 13 6 0 -1.124701 1.288536 -0.035748 14 1 0 -1.147089 -2.408108 -0.041896 15 1 0 -1.891997 -1.150437 1.998717 16 1 0 -1.900065 1.152730 1.991623 17 1 0 -1.153753 2.406118 -0.052770 18 1 0 -3.131884 -1.322145 -1.050898 19 1 0 -3.135091 1.310306 -1.057421 20 1 0 -0.095919 1.159595 1.881606 21 1 0 -0.088172 -1.147639 1.883494 22 1 0 0.056893 1.179329 -1.871314 23 1 0 0.056301 -1.183505 -1.868697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962075 0.9031771 0.6743824 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3739233700 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=895364. SCF Done: E(RAM1) = -0.159909071689 A.U. after 10 cycles Convg = 0.4555D-08 -V/T = 0.9966 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 0.000015429 -0.000016521 0.000010226 2 8 -0.000011722 -0.000005816 0.000000945 3 6 0.000015073 -0.000018782 -0.000007576 4 6 -0.000040303 -0.000008632 0.000059327 5 6 -0.000021409 0.000060508 -0.000111940 6 8 -0.000006246 0.000005811 0.000000575 7 8 -0.000007479 0.000010882 0.000003548 8 6 -0.000040562 0.000016876 -0.000002150 9 6 -0.000020706 -0.000020430 0.000012756 10 6 0.000035061 -0.000021822 -0.000071918 11 6 0.000003061 -0.000025010 0.000022021 12 6 0.000018652 0.000020804 0.000012309 13 6 0.000058057 0.000018186 0.000007853 14 1 0.000013748 0.000011500 -0.000016917 15 1 0.000003868 -0.000002494 0.000016643 16 1 -0.000015191 -0.000005551 0.000021584 17 1 0.000000514 -0.000036949 0.000021018 18 1 -0.000004545 -0.000008925 -0.000000179 19 1 -0.000004631 0.000006819 0.000001901 20 1 -0.000010612 0.000001015 -0.000010504 21 1 -0.000007114 0.000005709 0.000017243 22 1 0.000025135 0.000000558 0.000022948 23 1 0.000001922 0.000012266 -0.000009713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111940 RMS 0.000025485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043647 RMS 0.000008306 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -4.20D-07 DEPred=-3.05D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.58D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00526 0.00783 0.01173 0.01414 0.01510 Eigenvalues --- 0.01738 0.02000 0.02238 0.02408 0.03148 Eigenvalues --- 0.03540 0.03914 0.04140 0.04441 0.04706 Eigenvalues --- 0.04948 0.05151 0.05322 0.05733 0.06151 Eigenvalues --- 0.06760 0.07021 0.07134 0.07853 0.08109 Eigenvalues --- 0.08239 0.08949 0.09489 0.09994 0.10680 Eigenvalues --- 0.11426 0.14142 0.15926 0.16000 0.17234 Eigenvalues --- 0.19848 0.20993 0.22209 0.22762 0.24268 Eigenvalues --- 0.25009 0.25666 0.27223 0.27821 0.28473 Eigenvalues --- 0.28845 0.30010 0.30241 0.30853 0.31388 Eigenvalues --- 0.33503 0.33601 0.33703 0.33964 0.36251 Eigenvalues --- 0.37252 0.37468 0.42715 0.45470 0.59129 Eigenvalues --- 0.65973 1.03217 1.10821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.67322918D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27733 -0.20036 -0.14848 0.07821 -0.00670 Iteration 1 RMS(Cart)= 0.00041126 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64270 0.00000 0.00007 -0.00004 0.00004 2.64274 R2 2.85532 0.00000 -0.00007 -0.00002 -0.00009 2.85523 R3 2.30525 0.00000 0.00002 -0.00001 0.00001 2.30526 R4 2.64271 0.00001 0.00007 -0.00004 0.00004 2.64274 R5 2.85527 0.00000 0.00001 0.00000 0.00002 2.85529 R6 2.30523 0.00001 0.00001 0.00001 0.00001 2.30525 R7 2.92783 -0.00002 0.00007 -0.00003 0.00004 2.92788 R8 2.90295 0.00000 0.00001 -0.00007 -0.00006 2.90288 R9 4.14236 0.00000 -0.00021 -0.00005 -0.00026 4.14210 R10 2.11825 0.00001 -0.00003 0.00005 0.00002 2.11828 R11 2.90252 0.00003 0.00013 0.00008 0.00021 2.90273 R12 4.14162 0.00003 0.00008 0.00028 0.00036 4.14198 R13 2.11843 -0.00001 -0.00004 -0.00001 -0.00004 2.11839 R14 2.53996 -0.00003 -0.00002 -0.00002 -0.00004 2.53992 R15 2.84303 -0.00004 0.00003 -0.00016 -0.00013 2.84290 R16 2.06573 -0.00001 0.00000 -0.00002 -0.00002 2.06571 R17 2.84291 -0.00003 0.00000 -0.00010 -0.00010 2.84281 R18 2.06573 -0.00001 0.00000 -0.00002 -0.00002 2.06571 R19 2.90080 0.00003 0.00003 0.00011 0.00014 2.90094 R20 2.11294 0.00001 -0.00004 0.00002 -0.00002 2.11292 R21 4.11011 0.00002 -0.00009 0.00015 0.00007 4.11017 R22 2.88263 -0.00002 -0.00014 0.00002 -0.00011 2.88252 R23 2.11488 0.00000 -0.00002 0.00002 0.00000 2.11488 R24 2.11776 0.00001 0.00003 0.00002 0.00005 2.11781 R25 2.90087 0.00001 0.00004 0.00006 0.00010 2.90097 R26 2.11493 0.00000 -0.00004 0.00002 -0.00002 2.11491 R27 2.11768 0.00001 0.00007 0.00002 0.00008 2.11776 R28 4.10982 0.00001 -0.00014 0.00014 0.00000 4.10982 R29 2.11288 0.00001 -0.00005 0.00006 0.00002 2.11290 R30 4.36007 0.00000 0.00038 -0.00009 0.00029 4.36036 A1 1.93844 0.00000 0.00000 0.00001 0.00001 1.93845 A2 2.01940 -0.00001 -0.00002 -0.00005 -0.00007 2.01933 A3 2.32520 0.00001 0.00003 0.00003 0.00006 2.32526 A4 1.91354 -0.00001 -0.00001 0.00000 -0.00001 1.91353 A5 1.93841 0.00000 -0.00001 0.00000 0.00000 1.93840 A6 2.01939 0.00000 -0.00001 -0.00001 -0.00002 2.01936 A7 2.32525 0.00000 0.00002 0.00001 0.00003 2.32527 A8 1.81710 0.00000 -0.00002 -0.00001 -0.00003 1.81707 A9 1.97523 0.00001 -0.00007 0.00004 -0.00003 1.97521 A10 1.73614 0.00001 -0.00005 0.00012 0.00007 1.73621 A11 1.90079 0.00000 0.00003 -0.00004 -0.00001 1.90079 A12 1.91237 0.00000 0.00001 0.00005 0.00006 1.91244 A13 2.41081 0.00000 0.00006 0.00006 0.00011 2.41092 A14 1.94225 0.00000 -0.00008 -0.00005 -0.00013 1.94212 A15 1.91476 0.00000 0.00010 0.00001 0.00011 1.91487 A16 1.61628 -0.00001 0.00006 -0.00009 -0.00003 1.61626 A17 1.81701 0.00001 0.00003 0.00000 0.00003 1.81704 A18 1.97588 -0.00001 -0.00008 -0.00007 -0.00015 1.97572 A19 1.73774 -0.00001 -0.00011 -0.00010 -0.00021 1.73753 A20 1.90007 0.00001 0.00023 0.00012 0.00036 1.90042 A21 1.91270 0.00000 -0.00008 -0.00003 -0.00011 1.91258 A22 2.41120 0.00000 -0.00010 -0.00007 -0.00017 2.41103 A23 1.94199 0.00000 0.00001 0.00007 0.00008 1.94207 A24 1.91485 0.00000 -0.00010 -0.00008 -0.00018 1.91467 A25 1.61512 0.00000 0.00003 0.00003 0.00006 1.61518 A26 1.99369 0.00001 0.00001 0.00004 0.00004 1.99373 A27 2.20098 -0.00001 -0.00001 -0.00002 -0.00003 2.20095 A28 2.08844 0.00000 0.00000 -0.00002 -0.00001 2.08843 A29 1.99366 0.00000 -0.00003 0.00002 -0.00001 1.99365 A30 2.20099 -0.00001 -0.00003 -0.00002 -0.00005 2.20094 A31 2.08847 0.00000 0.00006 0.00000 0.00006 2.08853 A32 1.86092 0.00000 0.00010 0.00001 0.00011 1.86103 A33 1.89642 0.00001 0.00000 0.00007 0.00007 1.89648 A34 1.87616 -0.00001 -0.00003 -0.00010 -0.00012 1.87604 A35 1.96605 0.00000 0.00009 0.00001 0.00009 1.96614 A36 1.93517 0.00000 -0.00002 0.00001 -0.00001 1.93517 A37 1.92120 0.00000 -0.00002 -0.00004 -0.00006 1.92114 A38 1.90336 0.00000 -0.00007 0.00003 -0.00004 1.90332 A39 1.90779 0.00000 -0.00014 0.00009 -0.00005 1.90773 A40 1.92573 0.00000 0.00006 -0.00001 0.00005 1.92577 A41 1.92700 0.00000 0.00016 -0.00002 0.00014 1.92714 A42 1.87807 0.00000 0.00002 -0.00005 -0.00003 1.87804 A43 1.92090 -0.00001 0.00004 0.00001 0.00005 1.92095 A44 1.92562 0.00000 0.00022 0.00000 0.00022 1.92584 A45 1.92723 0.00000 0.00009 -0.00004 0.00004 1.92727 A46 1.90309 0.00000 -0.00010 0.00005 -0.00005 1.90304 A47 1.90822 0.00000 -0.00016 -0.00001 -0.00017 1.90806 A48 1.87810 0.00000 -0.00009 -0.00001 -0.00011 1.87799 A49 1.86164 -0.00001 0.00001 -0.00011 -0.00010 1.86154 A50 1.89654 0.00001 -0.00002 0.00001 -0.00001 1.89652 A51 1.87540 0.00000 0.00002 0.00007 0.00009 1.87549 A52 1.96583 0.00001 0.00003 -0.00004 0.00000 1.96582 A53 1.93555 0.00000 -0.00004 -0.00005 -0.00009 1.93546 A54 1.21442 0.00000 -0.00011 0.00004 -0.00006 1.21436 A55 1.21453 0.00000 -0.00014 0.00002 -0.00011 1.21442 D1 -0.02315 0.00000 0.00015 0.00004 0.00019 -0.02296 D2 3.13449 0.00000 0.00008 -0.00001 0.00007 3.13456 D3 0.01466 0.00001 -0.00019 -0.00017 -0.00036 0.01430 D4 2.09057 0.00000 -0.00031 -0.00025 -0.00056 2.09001 D5 2.54906 0.00000 -0.00036 -0.00033 -0.00069 2.54837 D6 -2.05806 0.00000 -0.00033 -0.00031 -0.00063 -2.05870 D7 3.13641 0.00000 -0.00010 -0.00011 -0.00021 3.13620 D8 -1.07087 0.00000 -0.00022 -0.00019 -0.00041 -1.07128 D9 -0.61238 0.00000 -0.00027 -0.00027 -0.00054 -0.61292 D10 1.06368 0.00000 -0.00023 -0.00025 -0.00049 1.06320 D11 0.02218 0.00000 -0.00004 0.00011 0.00007 0.02225 D12 -3.13521 0.00000 -0.00004 0.00012 0.00008 -3.13513 D13 -0.01227 0.00000 -0.00007 -0.00021 -0.00029 -0.01255 D14 -2.08751 0.00001 -0.00005 -0.00028 -0.00033 -2.08784 D15 -2.54516 0.00000 -0.00010 -0.00035 -0.00046 -2.54561 D16 2.06115 0.00000 -0.00016 -0.00029 -0.00045 2.06070 D17 -3.13432 0.00000 -0.00008 -0.00021 -0.00029 -3.13462 D18 1.07362 0.00000 -0.00005 -0.00029 -0.00034 1.07328 D19 0.61597 -0.00001 -0.00011 -0.00036 -0.00046 0.61551 D20 -1.06091 0.00000 -0.00016 -0.00030 -0.00046 -1.06137 D21 -0.00138 -0.00001 0.00015 0.00022 0.00037 -0.00101 D22 -2.11990 0.00000 0.00027 0.00032 0.00059 -2.11931 D23 -2.13954 0.00000 0.00040 0.00048 0.00088 -2.13866 D24 2.04246 0.00001 0.00045 0.00040 0.00084 2.04330 D25 2.11628 0.00000 0.00007 0.00028 0.00035 2.11663 D26 -0.00224 0.00001 0.00019 0.00038 0.00057 -0.00167 D27 -0.02188 0.00001 0.00032 0.00054 0.00086 -0.02102 D28 -2.12307 0.00001 0.00037 0.00046 0.00083 -2.12225 D29 2.13364 0.00001 0.00010 0.00047 0.00057 2.13421 D30 0.01511 0.00001 0.00022 0.00058 0.00079 0.01591 D31 -0.00452 0.00001 0.00035 0.00073 0.00108 -0.00344 D32 -2.10572 0.00002 0.00040 0.00065 0.00105 -2.10467 D33 -2.04624 0.00000 0.00016 0.00030 0.00046 -2.04579 D34 2.11842 0.00000 0.00028 0.00040 0.00067 2.11910 D35 2.09878 0.00000 0.00041 0.00055 0.00096 2.09974 D36 -0.00241 0.00001 0.00046 0.00047 0.00093 -0.00148 D37 2.99621 -0.00001 -0.00018 -0.00024 -0.00041 2.99579 D38 0.97876 0.00000 -0.00020 -0.00016 -0.00036 0.97839 D39 0.97687 -0.00001 -0.00013 -0.00028 -0.00040 0.97647 D40 -1.04058 0.00000 -0.00015 -0.00021 -0.00035 -1.04093 D41 -1.16025 -0.00001 -0.00011 -0.00025 -0.00036 -1.16061 D42 3.10548 0.00000 -0.00013 -0.00018 -0.00031 3.10517 D43 -2.99347 0.00000 -0.00007 -0.00020 -0.00026 -2.99374 D44 -0.97647 0.00000 -0.00005 -0.00017 -0.00022 -0.97669 D45 -0.97365 0.00000 -0.00012 -0.00027 -0.00039 -0.97404 D46 1.04335 0.00000 -0.00011 -0.00023 -0.00034 1.04301 D47 1.16342 0.00000 -0.00023 -0.00025 -0.00049 1.16293 D48 -3.10276 0.00000 -0.00022 -0.00022 -0.00044 -3.10320 D49 -0.00070 0.00000 0.00003 0.00013 0.00016 -0.00054 D50 3.12843 0.00000 -0.00010 0.00001 -0.00009 3.12834 D51 -3.12916 0.00000 0.00011 0.00010 0.00021 -3.12895 D52 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00007 D53 1.02629 0.00000 0.00002 -0.00003 0.00000 1.02629 D54 -1.00486 -0.00001 0.00003 -0.00002 0.00002 -1.00484 D55 3.14158 0.00000 0.00006 0.00001 0.00007 -3.14153 D56 -2.12751 0.00000 -0.00005 0.00000 -0.00005 -2.12756 D57 2.12452 -0.00001 -0.00004 0.00001 -0.00003 2.12449 D58 -0.01222 0.00000 -0.00002 0.00004 0.00003 -0.01220 D59 -1.02605 0.00000 0.00000 -0.00005 -0.00004 -1.02609 D60 1.00497 0.00001 0.00004 -0.00001 0.00003 1.00500 D61 -3.14128 0.00000 0.00005 -0.00005 0.00000 -3.14128 D62 2.12713 -0.00001 0.00012 0.00007 0.00019 2.12732 D63 -2.12504 0.00000 0.00015 0.00011 0.00026 -2.12477 D64 0.01190 0.00000 0.00016 0.00006 0.00023 0.01213 D65 1.04869 0.00000 -0.00007 -0.00033 -0.00040 1.04828 D66 -3.11955 0.00000 -0.00006 -0.00035 -0.00041 -3.11995 D67 -1.07067 0.00000 -0.00016 -0.00034 -0.00050 -1.07117 D68 -0.95887 0.00000 -0.00018 -0.00033 -0.00050 -0.95938 D69 1.15608 0.00000 -0.00016 -0.00035 -0.00051 1.15557 D70 -3.07823 0.00000 -0.00027 -0.00034 -0.00060 -3.07883 D71 -3.11481 0.00000 -0.00025 -0.00028 -0.00053 -3.11534 D72 -0.99986 0.00000 -0.00024 -0.00030 -0.00054 -1.00040 D73 1.04902 0.00000 -0.00034 -0.00029 -0.00063 1.04839 D74 -0.00240 0.00001 0.00020 0.00049 0.00069 -0.00171 D75 2.09852 0.00001 0.00024 0.00056 0.00080 2.09932 D76 -2.11074 0.00001 0.00031 0.00052 0.00084 -2.10991 D77 -2.10392 0.00001 0.00026 0.00049 0.00075 -2.10317 D78 -0.00300 0.00001 0.00030 0.00056 0.00086 -0.00214 D79 2.07093 0.00000 0.00038 0.00052 0.00089 2.07182 D80 2.10545 0.00001 0.00011 0.00056 0.00067 2.10613 D81 -2.07681 0.00001 0.00015 0.00064 0.00078 -2.07603 D82 -0.00289 0.00001 0.00022 0.00060 0.00082 -0.00207 D83 2.11725 -0.00001 -0.00013 -0.00029 -0.00042 2.11683 D84 0.00140 0.00000 -0.00011 -0.00029 -0.00040 0.00101 D85 -2.10120 0.00000 -0.00028 -0.00023 -0.00051 -2.10172 D86 -1.04582 0.00000 -0.00016 -0.00028 -0.00044 -1.04625 D87 0.96226 0.00000 -0.00015 -0.00037 -0.00052 0.96174 D88 3.11765 0.00000 -0.00013 -0.00039 -0.00052 3.11713 D89 3.12291 0.00000 -0.00039 -0.00032 -0.00071 3.12220 D90 -1.15220 -0.00001 -0.00038 -0.00041 -0.00079 -1.15299 D91 1.00319 0.00000 -0.00036 -0.00043 -0.00079 1.00240 D92 1.07391 0.00000 -0.00013 -0.00033 -0.00046 1.07345 D93 3.08198 0.00000 -0.00012 -0.00042 -0.00054 3.08144 D94 -1.04581 0.00000 -0.00010 -0.00044 -0.00054 -1.04635 D95 0.00140 0.00000 -0.00011 -0.00029 -0.00040 0.00101 D96 -2.11449 0.00000 -0.00011 -0.00027 -0.00038 -2.11487 D97 2.10403 0.00000 0.00015 -0.00032 -0.00017 2.10386 D98 -0.00191 0.00000 0.00015 0.00039 0.00054 -0.00137 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002040 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.109800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423498 0.147826 0.948121 2 8 0 -3.209795 1.303940 0.977709 3 6 0 -2.384950 2.433239 0.985294 4 6 0 -0.926897 2.041101 0.927941 5 6 0 -0.953071 0.492176 0.901749 6 8 0 -3.034844 -0.907822 0.946622 7 8 0 -2.960327 3.508413 1.017826 8 6 0 1.213614 0.540380 2.020092 9 6 0 1.235339 1.884061 2.043959 10 6 0 -0.123365 2.521732 2.145749 11 6 0 -0.791485 1.983308 3.418650 12 6 0 -0.814845 0.458343 3.392726 13 6 0 -0.164996 -0.056401 2.100694 14 1 0 -0.074637 3.638643 2.163236 15 1 0 -0.224117 2.348521 4.311509 16 1 0 -0.257505 0.045713 4.271149 17 1 0 -0.151933 -1.174209 2.078826 18 1 0 2.127569 2.514596 2.008129 19 1 0 2.085007 -0.116998 1.961322 20 1 0 -1.868811 0.082279 3.453045 21 1 0 -1.833684 2.389115 3.490091 22 1 0 -0.517054 0.094104 -0.051180 23 1 0 -0.475771 2.456195 -0.010513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398477 0.000000 3 C 2.286040 1.398479 0.000000 4 C 2.413443 2.399481 1.510953 0.000000 5 C 1.510921 2.399486 2.413500 1.549367 0.000000 6 O 1.219893 2.218888 3.403901 3.624905 2.509141 7 O 3.403908 2.218906 1.219884 2.509168 3.624947 8 C 3.812060 4.608268 4.195638 2.833151 2.438758 9 C 4.195529 4.607890 3.811674 2.438324 2.833925 10 C 3.515730 3.517583 2.543473 1.536140 2.520922 11 C 3.483672 3.502565 2.943261 2.495057 2.929910 12 C 2.942835 3.504730 3.487287 2.931355 2.495039 13 C 2.543809 3.518867 3.517189 2.520984 1.536057 14 H 4.379436 4.084793 2.859737 2.191904 3.501893 15 H 4.581781 4.595612 3.967377 3.469430 3.950172 16 H 3.967930 4.598467 4.585100 3.950531 3.469294 17 H 2.861167 4.087077 4.381307 3.501903 2.191842 18 H 5.238074 5.569103 4.627703 3.274258 3.847675 19 H 4.628533 5.569694 5.238020 3.846665 3.274707 20 H 2.566441 3.068873 3.447202 3.331717 2.741479 21 H 3.439894 3.063226 2.565122 2.740072 3.327668 22 H 2.153141 3.126207 3.167785 2.217531 1.121002 23 H 3.168783 3.127166 2.153398 1.120943 2.217523 6 7 8 9 10 6 O 0.000000 7 O 4.417437 0.000000 8 C 4.615086 5.218768 0.000000 9 C 5.218547 4.614660 1.344069 0.000000 10 C 4.655798 3.208443 2.393545 1.504348 0.000000 11 C 4.416131 3.576839 2.838736 2.451049 1.535110 12 C 3.574664 4.421105 2.450612 2.838151 2.508122 13 C 3.208244 4.657723 1.504397 2.393648 2.578863 14 H 5.559975 3.107432 3.358469 2.192903 1.118110 15 H 5.461357 4.436276 3.253772 2.736333 2.175011 16 H 4.435687 5.466228 2.734254 3.250920 3.265883 17 H 3.108701 5.562351 2.192712 3.358386 3.696658 18 H 6.284127 5.277790 2.175542 1.093129 2.255148 19 H 5.279005 6.284042 1.093127 2.175546 3.445841 20 H 2.936339 4.342821 3.429950 3.855865 3.272085 21 H 4.333799 2.938409 3.855482 3.430056 2.179458 22 H 2.887687 4.332420 2.735788 3.265645 3.297706 23 H 4.333772 2.887502 3.263085 2.734244 2.185852 11 12 13 14 15 11 C 0.000000 12 C 1.525364 0.000000 13 C 2.507969 1.535126 0.000000 14 H 2.197742 3.489106 3.696678 0.000000 15 H 1.119145 2.183093 3.267238 2.510345 0.000000 16 H 2.183154 1.119160 2.174823 4.169638 2.303404 17 H 3.489135 2.197957 1.118098 4.814213 4.171296 18 H 3.285226 3.847478 3.445932 2.477347 3.295993 19 H 3.848285 3.284673 2.255130 4.337012 4.115121 20 H 2.185343 1.120672 2.179695 4.186931 2.928794 21 H 1.120697 2.185267 3.270396 2.533005 1.807507 22 H 3.960318 3.475894 2.185671 4.202752 4.919477 23 H 3.475983 3.960861 3.296501 2.506846 4.330681 16 17 18 19 20 16 H 0.000000 17 H 2.511102 0.000000 18 H 4.111596 4.336866 0.000000 19 H 3.293803 2.476975 2.632354 0.000000 20 H 1.807467 2.532767 4.896427 4.230559 0.000000 21 H 2.930174 4.185359 4.231251 4.896313 2.307401 22 H 4.330385 2.505764 4.134436 3.296277 3.755926 23 H 4.918403 4.201195 3.294799 4.131227 4.424056 21 22 23 21 H 0.000000 22 H 4.420542 0.000000 23 H 3.755351 2.362802 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 1.410253 1.143548 -0.197059 2 8 0 2.146284 0.001199 0.133145 3 6 0 1.412181 -1.142491 -0.196715 4 6 0 0.088224 -0.775325 -0.825450 5 6 0 0.087358 0.774042 -0.826579 6 8 0 1.947727 2.209731 0.052972 7 8 0 1.951676 -2.207705 0.053048 8 6 0 -2.343543 0.669105 -0.661515 9 6 0 -2.342348 -0.674961 -0.659094 10 6 0 -1.121595 -1.290078 -0.031036 11 6 0 -1.026225 -0.760937 1.406837 12 6 0 -1.029234 0.764423 1.404642 13 6 0 -1.124232 1.288781 -0.035023 14 1 0 -1.147808 -2.407812 -0.043366 15 1 0 -1.892973 -1.150778 1.997817 16 1 0 -1.898765 1.152613 1.992640 17 1 0 -1.152996 2.406391 -0.051254 18 1 0 -3.132401 -1.320510 -1.051540 19 1 0 -3.134705 1.311839 -1.056334 20 1 0 -0.094710 1.158035 1.881761 21 1 0 -0.089106 -1.149358 1.883174 22 1 0 0.056578 1.179965 -1.871052 23 1 0 0.056355 -1.182836 -1.869209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961960 0.9032039 0.6744037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3753980883 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=895364. SCF Done: E(RAM1) = -0.159909225152 A.U. after 10 cycles Convg = 0.3250D-08 -V/T = 0.9966 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 -0.000022102 -0.000014213 0.000003165 2 8 0.000012615 0.000002366 -0.000001940 3 6 -0.000002585 -0.000022638 -0.000013222 4 6 -0.000058656 -0.000039336 0.000039763 5 6 0.000031341 0.000048490 -0.000027771 6 8 0.000005494 0.000010307 -0.000001713 7 8 0.000002864 -0.000002223 0.000002327 8 6 -0.000003810 -0.000007729 0.000003660 9 6 0.000008169 -0.000000813 0.000018601 10 6 -0.000003345 -0.000007520 -0.000040688 11 6 -0.000000327 0.000017860 -0.000013168 12 6 -0.000006480 -0.000038078 -0.000025675 13 6 -0.000000546 0.000027742 -0.000002121 14 1 0.000022321 0.000020614 -0.000007158 15 1 0.000004452 -0.000003722 0.000016239 16 1 -0.000006302 0.000011447 0.000029011 17 1 -0.000007661 -0.000027795 0.000007956 18 1 0.000000562 0.000000641 -0.000006002 19 1 0.000004315 0.000001028 -0.000002972 20 1 0.000005511 0.000016159 -0.000006495 21 1 0.000007696 -0.000012193 0.000015800 22 1 0.000003745 0.000000418 0.000009598 23 1 0.000002728 0.000019187 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058656 RMS 0.000018083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018642 RMS 0.000005266 Search for a local minimum. Step number 22 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 13 14 15 16 17 18 19 20 21 22 DE= -1.53D-07 DEPred=-1.11D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.32D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00300 0.00779 0.01126 0.01432 0.01506 Eigenvalues --- 0.01724 0.02009 0.02241 0.02389 0.03065 Eigenvalues --- 0.03446 0.03935 0.04261 0.04412 0.04766 Eigenvalues --- 0.04943 0.05161 0.05388 0.05986 0.06242 Eigenvalues --- 0.06823 0.07115 0.07124 0.07866 0.08092 Eigenvalues --- 0.08303 0.09024 0.09476 0.09955 0.10698 Eigenvalues --- 0.11475 0.14139 0.15928 0.16019 0.17252 Eigenvalues --- 0.19929 0.21125 0.22056 0.22510 0.24095 Eigenvalues --- 0.24999 0.25645 0.27356 0.28217 0.28763 Eigenvalues --- 0.28857 0.30141 0.30799 0.31010 0.31378 Eigenvalues --- 0.33498 0.33694 0.33814 0.35250 0.36360 Eigenvalues --- 0.37194 0.37530 0.42865 0.45558 0.60587 Eigenvalues --- 0.66404 1.03261 1.11716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.90070691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87569 -0.81228 -0.19606 0.17216 -0.03951 Iteration 1 RMS(Cart)= 0.00052338 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64274 -0.00001 0.00001 0.00002 0.00003 2.64277 R2 2.85523 0.00001 -0.00008 0.00006 -0.00002 2.85521 R3 2.30526 -0.00001 0.00000 0.00000 0.00000 2.30526 R4 2.64274 -0.00001 -0.00001 0.00003 0.00002 2.64276 R5 2.85529 -0.00001 -0.00003 0.00001 -0.00002 2.85527 R6 2.30525 0.00000 0.00000 0.00000 0.00001 2.30525 R7 2.92788 -0.00002 0.00001 -0.00005 -0.00004 2.92784 R8 2.90288 0.00000 -0.00009 0.00001 -0.00008 2.90280 R9 4.14210 0.00001 -0.00005 -0.00005 -0.00010 4.14200 R10 2.11828 0.00001 0.00004 -0.00001 0.00003 2.11830 R11 2.90273 0.00000 0.00013 0.00003 0.00016 2.90289 R12 4.14198 0.00001 0.00027 0.00006 0.00033 4.14231 R13 2.11839 -0.00001 -0.00005 -0.00001 -0.00006 2.11833 R14 2.53992 0.00000 0.00003 -0.00002 0.00002 2.53994 R15 2.84290 0.00000 -0.00010 0.00007 -0.00003 2.84287 R16 2.06571 0.00000 0.00000 0.00001 0.00002 2.06573 R17 2.84281 0.00001 -0.00006 0.00007 0.00001 2.84282 R18 2.06571 0.00000 0.00000 0.00001 0.00001 2.06572 R19 2.90094 0.00000 0.00014 -0.00006 0.00008 2.90102 R20 2.11292 0.00001 0.00001 0.00000 0.00001 2.11294 R21 4.11017 0.00001 0.00025 -0.00004 0.00020 4.11038 R22 2.88252 0.00001 -0.00003 0.00000 -0.00003 2.88249 R23 2.11488 0.00001 0.00003 0.00001 0.00004 2.11491 R24 2.11781 -0.00001 0.00002 -0.00003 -0.00001 2.11780 R25 2.90097 -0.00001 0.00010 -0.00008 0.00002 2.90099 R26 2.11491 0.00001 0.00000 0.00001 0.00000 2.11491 R27 2.11776 -0.00001 0.00004 -0.00002 0.00002 2.11779 R28 4.10982 0.00001 0.00021 0.00004 0.00025 4.11007 R29 2.11290 0.00002 0.00004 0.00003 0.00007 2.11297 R30 4.36036 -0.00001 0.00017 -0.00027 -0.00010 4.36026 A1 1.93845 -0.00001 -0.00001 -0.00002 -0.00003 1.93842 A2 2.01933 0.00000 -0.00004 0.00002 -0.00002 2.01931 A3 2.32526 0.00000 0.00006 -0.00001 0.00005 2.32531 A4 1.91353 0.00000 0.00001 -0.00001 -0.00001 1.91352 A5 1.93840 0.00001 -0.00001 0.00001 0.00001 1.93841 A6 2.01936 0.00000 -0.00002 0.00001 -0.00001 2.01935 A7 2.32527 -0.00001 0.00003 -0.00003 0.00000 2.32527 A8 1.81707 0.00000 -0.00001 0.00000 -0.00001 1.81706 A9 1.97521 0.00001 0.00006 0.00007 0.00012 1.97533 A10 1.73621 0.00001 0.00015 0.00012 0.00027 1.73648 A11 1.90079 0.00000 -0.00002 -0.00006 -0.00008 1.90070 A12 1.91244 0.00000 0.00006 0.00001 0.00007 1.91251 A13 2.41092 0.00000 0.00006 0.00002 0.00008 2.41100 A14 1.94212 0.00001 -0.00004 0.00000 -0.00004 1.94208 A15 1.91487 -0.00001 -0.00004 -0.00002 -0.00006 1.91481 A16 1.61626 -0.00001 -0.00014 -0.00011 -0.00025 1.61601 A17 1.81704 0.00000 0.00002 0.00002 0.00004 1.81708 A18 1.97572 0.00000 -0.00014 -0.00001 -0.00015 1.97558 A19 1.73753 -0.00001 -0.00019 -0.00010 -0.00030 1.73723 A20 1.90042 0.00000 0.00027 -0.00003 0.00025 1.90067 A21 1.91258 0.00000 -0.00005 -0.00001 -0.00006 1.91252 A22 2.41103 0.00001 -0.00009 0.00000 -0.00009 2.41094 A23 1.94207 0.00000 0.00010 0.00001 0.00011 1.94218 A24 1.91467 0.00000 -0.00019 0.00002 -0.00017 1.91450 A25 1.61518 0.00000 -0.00002 0.00010 0.00008 1.61526 A26 1.99373 0.00000 0.00003 -0.00003 0.00001 1.99374 A27 2.20095 0.00000 -0.00003 -0.00002 -0.00005 2.20091 A28 2.08843 0.00000 -0.00001 0.00004 0.00004 2.08847 A29 1.99365 0.00000 0.00000 -0.00001 0.00000 1.99365 A30 2.20094 0.00000 -0.00004 0.00000 -0.00004 2.20090 A31 2.08853 0.00000 0.00003 0.00001 0.00004 2.08857 A32 1.86103 0.00000 0.00010 0.00009 0.00019 1.86122 A33 1.89648 0.00000 0.00004 -0.00003 0.00001 1.89649 A34 1.87604 0.00000 -0.00013 -0.00005 -0.00018 1.87585 A35 1.96614 0.00000 -0.00001 -0.00001 -0.00002 1.96612 A36 1.93517 0.00000 -0.00001 0.00005 0.00003 1.93520 A37 1.92114 0.00000 -0.00003 -0.00001 -0.00004 1.92110 A38 1.90332 0.00000 0.00008 0.00000 0.00008 1.90340 A39 1.90773 0.00000 -0.00005 0.00008 0.00003 1.90777 A40 1.92577 0.00000 -0.00001 -0.00001 -0.00002 1.92576 A41 1.92714 0.00000 0.00007 -0.00005 0.00002 1.92716 A42 1.87804 0.00000 -0.00006 -0.00001 -0.00007 1.87797 A43 1.92095 0.00000 0.00004 0.00001 0.00005 1.92100 A44 1.92584 -0.00001 0.00004 -0.00003 0.00001 1.92586 A45 1.92727 0.00000 0.00002 -0.00008 -0.00006 1.92721 A46 1.90304 0.00001 0.00009 0.00008 0.00016 1.90320 A47 1.90806 0.00000 -0.00013 0.00001 -0.00012 1.90794 A48 1.87799 0.00000 -0.00006 0.00001 -0.00005 1.87794 A49 1.86154 0.00000 -0.00009 0.00001 -0.00008 1.86146 A50 1.89652 0.00000 -0.00005 -0.00004 -0.00009 1.89643 A51 1.87549 0.00000 0.00008 0.00006 0.00013 1.87563 A52 1.96582 0.00000 0.00001 0.00001 0.00002 1.96584 A53 1.93546 0.00000 -0.00004 -0.00004 -0.00008 1.93538 A54 1.21436 0.00000 -0.00003 0.00007 0.00004 1.21439 A55 1.21442 0.00000 -0.00006 0.00006 0.00000 1.21442 D1 -0.02296 0.00000 0.00012 0.00010 0.00021 -0.02275 D2 3.13456 0.00000 -0.00003 0.00015 0.00012 3.13468 D3 0.01430 0.00000 -0.00021 -0.00020 -0.00041 0.01389 D4 2.09001 0.00001 -0.00033 -0.00020 -0.00053 2.08948 D5 2.54837 0.00001 -0.00043 -0.00027 -0.00070 2.54767 D6 -2.05870 0.00000 -0.00047 -0.00021 -0.00068 -2.05937 D7 3.13620 0.00000 -0.00003 -0.00027 -0.00030 3.13590 D8 -1.07128 0.00000 -0.00016 -0.00027 -0.00042 -1.07170 D9 -0.61292 0.00000 -0.00026 -0.00033 -0.00059 -0.61351 D10 1.06320 0.00000 -0.00029 -0.00027 -0.00057 1.06263 D11 0.02225 0.00000 0.00003 0.00006 0.00009 0.02234 D12 -3.13513 0.00000 -0.00002 0.00005 0.00003 -3.13510 D13 -0.01255 0.00000 -0.00016 -0.00018 -0.00034 -0.01290 D14 -2.08784 0.00000 -0.00026 -0.00023 -0.00049 -2.08832 D15 -2.54561 0.00000 -0.00033 -0.00029 -0.00062 -2.54623 D16 2.06070 0.00001 -0.00022 -0.00021 -0.00043 2.06027 D17 -3.13462 0.00000 -0.00010 -0.00017 -0.00027 -3.13488 D18 1.07328 0.00000 -0.00020 -0.00021 -0.00041 1.07288 D19 0.61551 -0.00001 -0.00027 -0.00027 -0.00054 0.61497 D20 -1.06137 0.00000 -0.00016 -0.00019 -0.00035 -1.06172 D21 -0.00101 0.00000 0.00021 0.00022 0.00043 -0.00057 D22 -2.11931 0.00000 0.00039 0.00022 0.00061 -2.11869 D23 -2.13866 0.00000 0.00062 0.00039 0.00101 -2.13765 D24 2.04330 0.00000 0.00059 0.00021 0.00080 2.04410 D25 2.11663 0.00001 0.00030 0.00031 0.00061 2.11724 D26 -0.00167 0.00000 0.00048 0.00031 0.00079 -0.00088 D27 -0.02102 0.00001 0.00071 0.00047 0.00118 -0.01984 D28 -2.12225 0.00001 0.00069 0.00029 0.00097 -2.12127 D29 2.13421 0.00001 0.00052 0.00046 0.00098 2.13519 D30 0.01591 0.00001 0.00070 0.00046 0.00116 0.01707 D31 -0.00344 0.00001 0.00093 0.00062 0.00156 -0.00189 D32 -2.10467 0.00001 0.00090 0.00044 0.00135 -2.10332 D33 -2.04579 0.00000 0.00026 0.00029 0.00056 -2.04523 D34 2.11910 0.00000 0.00044 0.00029 0.00074 2.11983 D35 2.09974 0.00000 0.00067 0.00046 0.00113 2.10087 D36 -0.00148 0.00000 0.00065 0.00027 0.00092 -0.00056 D37 2.99579 -0.00001 -0.00031 -0.00018 -0.00049 2.99530 D38 0.97839 0.00000 -0.00022 -0.00016 -0.00038 0.97801 D39 0.97647 -0.00001 -0.00037 -0.00023 -0.00060 0.97587 D40 -1.04093 0.00000 -0.00028 -0.00020 -0.00049 -1.04142 D41 -1.16061 -0.00001 -0.00033 -0.00023 -0.00056 -1.16117 D42 3.10517 -0.00001 -0.00024 -0.00020 -0.00045 3.10473 D43 -2.99374 -0.00001 -0.00022 -0.00022 -0.00044 -2.99418 D44 -0.97669 0.00000 -0.00020 -0.00017 -0.00037 -0.97706 D45 -0.97404 0.00000 -0.00031 -0.00021 -0.00052 -0.97456 D46 1.04301 0.00000 -0.00029 -0.00016 -0.00045 1.04256 D47 1.16293 0.00000 -0.00034 -0.00019 -0.00053 1.16241 D48 -3.10320 0.00000 -0.00031 -0.00015 -0.00046 -3.10366 D49 -0.00054 0.00000 0.00013 0.00013 0.00026 -0.00028 D50 3.12834 0.00000 -0.00004 0.00019 0.00015 3.12849 D51 -3.12895 0.00000 0.00018 -0.00007 0.00011 -3.12884 D52 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00007 D53 1.02629 0.00000 -0.00005 -0.00006 -0.00011 1.02617 D54 -1.00484 0.00000 0.00001 -0.00004 -0.00003 -1.00487 D55 -3.14153 0.00000 0.00001 -0.00004 -0.00004 -3.14157 D56 -2.12756 0.00000 -0.00010 0.00012 0.00002 -2.12754 D57 2.12449 0.00000 -0.00004 0.00014 0.00010 2.12460 D58 -0.01220 0.00000 -0.00004 0.00014 0.00010 -0.01210 D59 -1.02609 0.00000 0.00000 -0.00001 -0.00002 -1.02611 D60 1.00500 0.00000 0.00002 -0.00003 0.00000 1.00499 D61 -3.14128 0.00000 -0.00009 -0.00001 -0.00010 -3.14138 D62 2.12732 0.00000 0.00016 -0.00007 0.00008 2.12740 D63 -2.12477 0.00000 0.00018 -0.00009 0.00010 -2.12468 D64 0.01213 0.00000 0.00007 -0.00007 0.00000 0.01213 D65 1.04828 0.00000 -0.00038 -0.00018 -0.00056 1.04773 D66 -3.11995 0.00000 -0.00036 -0.00020 -0.00056 -3.12051 D67 -1.07117 0.00000 -0.00041 -0.00016 -0.00058 -1.07175 D68 -0.95938 -0.00001 -0.00044 -0.00025 -0.00069 -0.96006 D69 1.15557 0.00000 -0.00042 -0.00027 -0.00069 1.15488 D70 -3.07883 0.00000 -0.00048 -0.00023 -0.00071 -3.07954 D71 -3.11534 0.00000 -0.00034 -0.00023 -0.00056 -3.11591 D72 -1.00040 0.00000 -0.00032 -0.00025 -0.00057 -1.00096 D73 1.04839 0.00000 -0.00037 -0.00021 -0.00058 1.04781 D74 -0.00171 0.00000 0.00062 0.00033 0.00095 -0.00076 D75 2.09932 0.00001 0.00078 0.00042 0.00119 2.10051 D76 -2.10991 0.00000 0.00074 0.00036 0.00111 -2.10880 D77 -2.10317 0.00000 0.00055 0.00035 0.00090 -2.10227 D78 -0.00214 0.00000 0.00071 0.00043 0.00114 -0.00100 D79 2.07182 0.00000 0.00067 0.00038 0.00105 2.07287 D80 2.10613 0.00001 0.00058 0.00040 0.00098 2.10710 D81 -2.07603 0.00001 0.00074 0.00048 0.00122 -2.07481 D82 -0.00207 0.00000 0.00071 0.00043 0.00113 -0.00094 D83 2.11683 0.00000 -0.00037 -0.00020 -0.00057 2.11626 D84 0.00101 0.00000 -0.00034 -0.00021 -0.00055 0.00046 D85 -2.10172 0.00000 -0.00034 -0.00016 -0.00050 -2.10221 D86 -1.04625 0.00000 -0.00037 -0.00023 -0.00059 -1.04685 D87 0.96174 0.00000 -0.00045 -0.00021 -0.00066 0.96108 D88 3.11713 0.00000 -0.00042 -0.00018 -0.00060 3.11653 D89 3.12220 0.00000 -0.00050 -0.00024 -0.00074 3.12146 D90 -1.15299 0.00000 -0.00058 -0.00023 -0.00081 -1.15381 D91 1.00240 0.00001 -0.00055 -0.00020 -0.00075 1.00165 D92 1.07345 0.00000 -0.00040 -0.00031 -0.00071 1.07274 D93 3.08144 0.00000 -0.00048 -0.00030 -0.00078 3.08066 D94 -1.04635 0.00000 -0.00045 -0.00027 -0.00072 -1.04707 D95 0.00101 0.00000 -0.00034 -0.00021 -0.00055 0.00046 D96 -2.11487 0.00000 -0.00032 -0.00018 -0.00050 -2.11537 D97 2.10386 -0.00001 -0.00031 -0.00028 -0.00060 2.10326 D98 -0.00137 0.00000 0.00047 0.00028 0.00075 -0.00062 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-7.382434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423244 0.147444 0.947627 2 8 0 -3.209830 1.303367 0.977818 3 6 0 -2.385244 2.432865 0.985849 4 6 0 -0.927115 2.041114 0.928051 5 6 0 -0.952914 0.492207 0.901581 6 8 0 -3.034361 -0.908336 0.945564 7 8 0 -2.960883 3.507885 1.018962 8 6 0 1.213579 0.540296 2.020261 9 6 0 1.235425 1.883990 2.043775 10 6 0 -0.123219 2.521806 2.145539 11 6 0 -0.791047 1.983597 3.418734 12 6 0 -0.815243 0.458662 3.392589 13 6 0 -0.165079 -0.056341 2.100806 14 1 0 -0.074365 3.638722 2.162831 15 1 0 -0.223089 2.348353 4.311429 16 1 0 -0.258763 0.045588 4.271351 17 1 0 -0.152130 -1.174193 2.079199 18 1 0 2.127738 2.514402 2.007779 19 1 0 2.084950 -0.117141 1.961670 20 1 0 -1.869489 0.083237 3.452201 21 1 0 -1.832977 2.389974 3.490765 22 1 0 -0.516320 0.094295 -0.051115 23 1 0 -0.476434 2.456463 -0.010521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398495 0.000000 3 C 2.286056 1.398489 0.000000 4 C 2.413457 2.399486 1.510943 0.000000 5 C 1.510911 2.399471 2.413467 1.549348 0.000000 6 O 1.219893 2.218887 3.403909 3.624920 2.509158 7 O 3.403926 2.218911 1.219888 2.509162 3.624918 8 C 3.812002 4.608200 4.195635 2.833363 2.438739 9 C 4.195592 4.608001 3.811786 2.438464 2.833813 10 C 3.516065 3.517859 2.543531 1.536096 2.520932 11 C 3.484523 3.503041 2.943168 2.495061 2.930274 12 C 2.942850 3.504097 3.486370 2.930975 2.495035 13 C 2.543749 3.518582 3.516874 2.520986 1.536141 14 H 4.379838 4.085252 2.859990 2.191853 3.501879 15 H 4.582560 4.596258 3.967562 3.469481 3.950315 16 H 3.967682 4.597626 4.584271 3.950503 3.469390 17 H 2.860968 4.086670 4.380990 3.501991 2.192014 18 H 5.238115 5.569296 4.627958 3.274438 3.847514 19 H 4.628402 5.569606 5.238072 3.846943 3.274708 20 H 2.565865 3.067214 3.445235 3.330568 2.740990 21 H 3.441644 3.064530 2.565433 2.740401 3.328649 22 H 2.153293 3.126588 3.168135 2.217571 1.120972 23 H 3.168547 3.126963 2.153338 1.120958 2.217491 6 7 8 9 10 6 O 0.000000 7 O 4.417442 0.000000 8 C 4.615030 5.218747 0.000000 9 C 5.218642 4.614789 1.344077 0.000000 10 C 4.656239 3.208405 2.393555 1.504353 0.000000 11 C 4.417273 3.576388 2.838550 2.450923 1.535152 12 C 3.575066 4.419913 2.450728 2.838326 2.508106 13 C 3.208311 4.657318 1.504380 2.393647 2.578875 14 H 5.560490 3.107659 3.358477 2.192900 1.118117 15 H 5.462447 4.436257 3.253081 2.735900 2.175119 16 H 4.435625 5.465070 2.734947 3.251833 3.266360 17 H 3.108546 5.561928 2.192740 3.358429 3.696708 18 H 6.284163 5.278147 2.175531 1.093132 2.255180 19 H 5.278807 6.284103 1.093135 2.175537 3.445847 20 H 2.936558 4.340508 3.429965 3.855757 3.271612 21 H 4.335922 2.937977 3.855541 3.429999 2.179515 22 H 2.887762 4.332845 2.735336 3.264993 3.297366 23 H 4.333470 2.887527 3.263727 2.734651 2.185778 11 12 13 14 15 11 C 0.000000 12 C 1.525350 0.000000 13 C 2.508011 1.535137 0.000000 14 H 2.197809 3.489124 3.696697 0.000000 15 H 1.119164 2.183082 3.266921 2.510706 0.000000 16 H 2.183154 1.119162 2.174956 4.170189 2.303390 17 H 3.489155 2.197938 1.118136 4.814270 4.170878 18 H 3.285096 3.847713 3.445922 2.477377 3.295567 19 H 3.848051 3.284844 2.255147 4.337006 4.114253 20 H 2.185297 1.120684 2.179625 4.186457 2.929106 21 H 1.120692 2.185266 3.270830 2.532883 1.807474 22 H 3.960402 3.475804 2.185594 4.202361 4.919202 23 H 3.475972 3.960702 3.296790 2.506563 4.330719 16 17 18 19 20 16 H 0.000000 17 H 2.510930 0.000000 18 H 4.112686 4.336892 0.000000 19 H 3.294556 2.477035 2.632295 0.000000 20 H 1.807446 2.532901 4.896401 4.230771 0.000000 21 H 2.929780 4.185816 4.231075 4.896317 2.307348 22 H 4.330406 2.505979 4.133642 3.295848 3.755584 23 H 4.918753 4.201638 3.295240 4.132029 4.423036 21 22 23 21 H 0.000000 22 H 4.421385 0.000000 23 H 3.755481 2.362853 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 1.410693 1.143311 -0.197031 2 8 0 2.146265 0.000648 0.133182 3 6 0 1.411725 -1.142745 -0.196779 4 6 0 0.088019 -0.775042 -0.825705 5 6 0 0.087585 0.774306 -0.826376 6 8 0 1.948643 2.209261 0.052967 7 8 0 1.950776 -2.208181 0.053011 8 6 0 -2.343315 0.670435 -0.660899 9 6 0 -2.342667 -0.673642 -0.659598 10 6 0 -1.122199 -1.289778 -0.031973 11 6 0 -1.026932 -0.761703 1.406342 12 6 0 -1.028430 0.763646 1.405125 13 6 0 -1.123647 1.289095 -0.034140 14 1 0 -1.148930 -2.407498 -0.045154 15 1 0 -1.894313 -1.151051 1.996754 16 1 0 -1.897130 1.152336 1.994026 17 1 0 -1.151931 2.406769 -0.049463 18 1 0 -3.133024 -1.318509 -1.052559 19 1 0 -3.134268 1.313784 -1.055159 20 1 0 -0.093169 1.155970 1.881887 21 1 0 -0.090431 -1.151377 1.882860 22 1 0 0.056324 1.180649 -1.870639 23 1 0 0.056400 -1.182203 -1.869623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961958 0.9032014 0.6744008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3748243723 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=895364. SCF Done: E(RAM1) = -0.159909344508 A.U. after 9 cycles Convg = 0.4275D-08 -V/T = 0.9966 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 -0.000032154 0.000004029 -0.000000715 2 8 0.000026981 0.000002092 -0.000004120 3 6 -0.000019245 -0.000019976 -0.000011655 4 6 -0.000038004 -0.000044722 0.000009467 5 6 0.000058372 0.000009922 0.000032248 6 8 0.000011256 0.000010928 -0.000002985 7 8 0.000005301 -0.000007462 0.000003209 8 6 -0.000001515 0.000001904 -0.000001629 9 6 0.000002799 -0.000011557 0.000007792 10 6 -0.000003646 -0.000005421 0.000012899 11 6 -0.000001462 0.000034479 -0.000020241 12 6 -0.000008154 -0.000046909 -0.000026870 13 6 -0.000016345 0.000024816 -0.000001698 14 1 0.000020888 0.000015416 -0.000002606 15 1 0.000005333 -0.000003046 -0.000000787 16 1 0.000001136 0.000012008 0.000016091 17 1 -0.000009677 0.000000441 -0.000003611 18 1 -0.000003895 0.000002553 -0.000004405 19 1 -0.000002103 0.000001463 -0.000001749 20 1 0.000005865 0.000013860 -0.000000525 21 1 0.000005198 -0.000012530 0.000009795 22 1 -0.000009369 0.000001310 -0.000010190 23 1 0.000002440 0.000016404 0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058372 RMS 0.000016721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022844 RMS 0.000005286 Search for a local minimum. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 DE= -1.19D-07 DEPred=-7.38D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.61D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00773 0.01116 0.01421 0.01445 Eigenvalues --- 0.01734 0.02004 0.02243 0.02405 0.02997 Eigenvalues --- 0.03384 0.03943 0.04180 0.04446 0.04657 Eigenvalues --- 0.04859 0.05161 0.05227 0.05925 0.06058 Eigenvalues --- 0.06846 0.07047 0.07221 0.07924 0.08080 Eigenvalues --- 0.08332 0.08965 0.09448 0.10197 0.10797 Eigenvalues --- 0.11318 0.14143 0.15989 0.16050 0.17257 Eigenvalues --- 0.20398 0.21037 0.22265 0.22475 0.23935 Eigenvalues --- 0.25053 0.25993 0.27477 0.28251 0.28724 Eigenvalues --- 0.28921 0.30144 0.30469 0.30881 0.31422 Eigenvalues --- 0.33548 0.33696 0.33892 0.35939 0.36508 Eigenvalues --- 0.37204 0.37597 0.42933 0.45751 0.61135 Eigenvalues --- 0.66744 1.03253 1.11749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.23018240D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87083 -1.10749 0.02745 0.24543 -0.03622 Iteration 1 RMS(Cart)= 0.00038206 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64277 -0.00002 -0.00001 -0.00001 -0.00002 2.64275 R2 2.85521 0.00001 0.00005 -0.00003 0.00002 2.85523 R3 2.30526 -0.00002 -0.00001 0.00000 -0.00001 2.30525 R4 2.64276 -0.00002 0.00000 -0.00003 -0.00004 2.64272 R5 2.85527 0.00000 -0.00001 0.00000 0.00000 2.85527 R6 2.30525 -0.00001 0.00000 -0.00001 0.00000 2.30525 R7 2.92784 -0.00002 -0.00009 0.00001 -0.00007 2.92777 R8 2.90280 0.00000 -0.00002 0.00001 -0.00001 2.90279 R9 4.14200 0.00001 0.00003 0.00001 0.00004 4.14204 R10 2.11830 0.00001 0.00003 0.00001 0.00004 2.11834 R11 2.90289 -0.00002 0.00005 -0.00003 0.00001 2.90290 R12 4.14231 -0.00001 0.00015 -0.00006 0.00008 4.14239 R13 2.11833 0.00000 -0.00001 0.00001 0.00000 2.11833 R14 2.53994 -0.00001 -0.00002 0.00002 0.00000 2.53993 R15 2.84287 0.00000 -0.00002 -0.00001 -0.00004 2.84283 R16 2.06573 0.00000 0.00000 -0.00001 0.00000 2.06572 R17 2.84282 0.00000 0.00002 -0.00001 0.00001 2.84282 R18 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R19 2.90102 -0.00001 0.00001 -0.00004 -0.00003 2.90098 R20 2.11294 0.00001 0.00004 -0.00002 0.00002 2.11296 R21 4.11038 -0.00001 0.00015 -0.00012 0.00003 4.11041 R22 2.88249 0.00001 0.00004 0.00002 0.00006 2.88256 R23 2.11491 0.00001 0.00003 0.00000 0.00003 2.11494 R24 2.11780 -0.00001 -0.00002 -0.00001 -0.00003 2.11777 R25 2.90099 -0.00001 -0.00004 0.00001 -0.00003 2.90096 R26 2.11491 0.00001 0.00003 -0.00001 0.00001 2.11492 R27 2.11779 -0.00001 -0.00002 0.00000 -0.00001 2.11777 R28 4.11007 0.00000 0.00022 -0.00001 0.00021 4.11028 R29 2.11297 0.00001 0.00008 -0.00002 0.00005 2.11303 R30 4.36026 0.00000 -0.00032 0.00005 -0.00026 4.35999 A1 1.93842 0.00000 -0.00002 0.00000 -0.00001 1.93841 A2 2.01931 0.00001 0.00000 0.00003 0.00003 2.01934 A3 2.32531 0.00000 0.00002 -0.00003 -0.00002 2.32530 A4 1.91352 0.00000 -0.00001 0.00002 0.00001 1.91353 A5 1.93841 0.00000 0.00001 -0.00002 0.00000 1.93841 A6 2.01935 0.00000 0.00000 0.00001 0.00001 2.01937 A7 2.32527 0.00000 -0.00002 0.00001 -0.00001 2.32526 A8 1.81706 0.00000 0.00000 0.00000 0.00001 1.81707 A9 1.97533 0.00001 0.00013 0.00001 0.00014 1.97547 A10 1.73648 0.00001 0.00022 0.00007 0.00029 1.73677 A11 1.90070 0.00000 -0.00008 -0.00003 -0.00011 1.90059 A12 1.91251 0.00000 0.00002 0.00001 0.00003 1.91253 A13 2.41100 0.00000 0.00002 0.00000 0.00001 2.41102 A14 1.94208 0.00001 0.00002 0.00004 0.00006 1.94214 A15 1.91481 -0.00001 -0.00009 -0.00002 -0.00011 1.91470 A16 1.61601 -0.00001 -0.00021 -0.00009 -0.00029 1.61571 A17 1.81708 0.00000 0.00001 -0.00001 0.00001 1.81709 A18 1.97558 0.00000 -0.00004 -0.00003 -0.00007 1.97550 A19 1.73723 0.00000 -0.00015 -0.00006 -0.00021 1.73702 A20 1.90067 -0.00001 0.00003 -0.00005 -0.00002 1.90065 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91253 A22 2.41094 0.00001 0.00000 0.00001 0.00001 2.41095 A23 1.94218 0.00000 0.00005 0.00001 0.00007 1.94225 A24 1.91450 0.00000 -0.00005 0.00006 0.00002 1.91451 A25 1.61526 0.00000 0.00005 0.00007 0.00013 1.61539 A26 1.99374 0.00000 -0.00001 0.00000 -0.00001 1.99373 A27 2.20091 0.00000 -0.00003 0.00002 -0.00001 2.20090 A28 2.08847 0.00000 0.00004 -0.00002 0.00002 2.08849 A29 1.99365 0.00000 0.00001 0.00001 0.00002 1.99367 A30 2.20090 0.00000 -0.00001 0.00002 0.00001 2.20091 A31 2.08857 0.00000 0.00000 -0.00003 -0.00003 2.08853 A32 1.86122 -0.00001 0.00009 -0.00002 0.00008 1.86129 A33 1.89649 0.00000 0.00000 0.00002 0.00002 1.89651 A34 1.87585 0.00000 -0.00011 0.00000 -0.00011 1.87574 A35 1.96612 0.00000 -0.00006 -0.00004 -0.00010 1.96603 A36 1.93520 0.00000 0.00006 0.00003 0.00009 1.93529 A37 1.92110 0.00000 -0.00002 -0.00001 -0.00004 1.92106 A38 1.90340 0.00000 0.00008 -0.00005 0.00003 1.90343 A39 1.90777 0.00001 0.00012 0.00002 0.00014 1.90791 A40 1.92576 0.00000 -0.00004 -0.00001 -0.00005 1.92570 A41 1.92716 0.00000 -0.00008 0.00002 -0.00006 1.92710 A42 1.87797 0.00000 -0.00005 0.00003 -0.00002 1.87795 A43 1.92100 0.00000 0.00001 0.00002 0.00003 1.92103 A44 1.92586 -0.00001 -0.00010 -0.00002 -0.00011 1.92574 A45 1.92721 0.00000 -0.00010 0.00000 -0.00010 1.92711 A46 1.90320 0.00001 0.00017 -0.00001 0.00016 1.90336 A47 1.90794 0.00000 0.00001 0.00000 0.00001 1.90795 A48 1.87794 0.00000 0.00001 0.00000 0.00002 1.87796 A49 1.86146 0.00000 -0.00003 -0.00008 -0.00011 1.86134 A50 1.89643 0.00000 -0.00005 0.00003 -0.00001 1.89642 A51 1.87563 0.00000 0.00008 0.00003 0.00011 1.87573 A52 1.96584 0.00000 0.00000 0.00002 0.00002 1.96586 A53 1.93538 0.00000 -0.00003 0.00001 -0.00002 1.93536 A54 1.21439 0.00000 0.00009 0.00000 0.00009 1.21448 A55 1.21442 0.00000 0.00008 -0.00001 0.00007 1.21449 D1 -0.02275 0.00000 0.00008 0.00003 0.00011 -0.02263 D2 3.13468 0.00000 0.00008 0.00003 0.00011 3.13479 D3 0.01389 0.00000 -0.00021 -0.00008 -0.00029 0.01360 D4 2.08948 0.00000 -0.00022 -0.00010 -0.00032 2.08916 D5 2.54767 0.00000 -0.00030 -0.00012 -0.00042 2.54725 D6 -2.05937 0.00000 -0.00029 -0.00007 -0.00036 -2.05974 D7 3.13590 0.00000 -0.00020 -0.00008 -0.00028 3.13561 D8 -1.07170 0.00000 -0.00021 -0.00010 -0.00031 -1.07202 D9 -0.61351 0.00000 -0.00029 -0.00012 -0.00041 -0.61393 D10 1.06263 0.00000 -0.00028 -0.00007 -0.00036 1.06228 D11 0.02234 0.00000 0.00008 0.00004 0.00012 0.02247 D12 -3.13510 0.00000 0.00004 0.00002 0.00007 -3.13503 D13 -0.01290 0.00000 -0.00021 -0.00009 -0.00029 -0.01319 D14 -2.08832 0.00000 -0.00030 -0.00010 -0.00041 -2.08873 D15 -2.54623 0.00000 -0.00038 -0.00013 -0.00051 -2.54674 D16 2.06027 0.00000 -0.00022 -0.00005 -0.00028 2.05999 D17 -3.13488 0.00000 -0.00016 -0.00007 -0.00023 -3.13511 D18 1.07288 0.00000 -0.00026 -0.00009 -0.00034 1.07253 D19 0.61497 0.00000 -0.00033 -0.00011 -0.00045 0.61452 D20 -1.06172 0.00000 -0.00018 -0.00004 -0.00021 -1.06193 D21 -0.00057 0.00000 0.00024 0.00010 0.00033 -0.00024 D22 -2.11869 0.00000 0.00028 0.00014 0.00042 -2.11828 D23 -2.13765 0.00000 0.00048 0.00022 0.00070 -2.13695 D24 2.04410 -0.00001 0.00030 0.00005 0.00035 2.04445 D25 2.11724 0.00001 0.00041 0.00011 0.00052 2.11776 D26 -0.00088 0.00000 0.00045 0.00015 0.00060 -0.00028 D27 -0.01984 0.00000 0.00065 0.00023 0.00088 -0.01896 D28 -2.12127 0.00000 0.00047 0.00006 0.00053 -2.12074 D29 2.13519 0.00001 0.00066 0.00022 0.00088 2.13607 D30 0.01707 0.00001 0.00070 0.00026 0.00096 0.01803 D31 -0.00189 0.00001 0.00090 0.00034 0.00124 -0.00064 D32 -2.10332 0.00000 0.00072 0.00017 0.00089 -2.10243 D33 -2.04523 0.00000 0.00032 0.00011 0.00043 -2.04480 D34 2.11983 0.00000 0.00036 0.00015 0.00051 2.12035 D35 2.10087 0.00000 0.00057 0.00023 0.00080 2.10167 D36 -0.00056 -0.00001 0.00038 0.00006 0.00045 -0.00011 D37 2.99530 0.00000 -0.00025 -0.00008 -0.00034 2.99497 D38 0.97801 0.00000 -0.00018 -0.00008 -0.00026 0.97776 D39 0.97587 0.00000 -0.00035 -0.00010 -0.00045 0.97542 D40 -1.04142 0.00000 -0.00027 -0.00009 -0.00037 -1.04179 D41 -1.16117 -0.00001 -0.00033 -0.00014 -0.00046 -1.16163 D42 3.10473 -0.00001 -0.00025 -0.00013 -0.00038 3.10434 D43 -2.99418 0.00000 -0.00028 -0.00012 -0.00040 -2.99458 D44 -0.97706 0.00000 -0.00023 -0.00011 -0.00034 -0.97740 D45 -0.97456 0.00000 -0.00029 -0.00014 -0.00043 -0.97499 D46 1.04256 0.00000 -0.00024 -0.00014 -0.00038 1.04218 D47 1.16241 0.00000 -0.00025 -0.00008 -0.00034 1.16207 D48 -3.10366 0.00000 -0.00020 -0.00008 -0.00028 -3.10394 D49 -0.00028 0.00000 0.00018 -0.00001 0.00017 -0.00011 D50 3.12849 0.00000 0.00021 -0.00001 0.00020 3.12869 D51 -3.12884 0.00000 -0.00002 0.00006 0.00004 -3.12880 D52 -0.00007 0.00000 0.00001 0.00006 0.00006 0.00000 D53 1.02617 0.00000 -0.00010 0.00007 -0.00003 1.02614 D54 -1.00487 0.00000 -0.00007 0.00006 -0.00001 -1.00488 D55 -3.14157 0.00000 -0.00008 0.00001 -0.00007 3.14155 D56 -2.12754 0.00000 0.00009 0.00000 0.00009 -2.12744 D57 2.12460 0.00000 0.00012 -0.00001 0.00012 2.12471 D58 -0.01210 0.00000 0.00011 -0.00005 0.00006 -0.01204 D59 -1.02611 0.00000 -0.00002 0.00002 -0.00001 -1.02612 D60 1.00499 0.00000 -0.00003 0.00003 0.00000 1.00499 D61 -3.14138 0.00000 -0.00007 0.00004 -0.00003 -3.14141 D62 2.12740 0.00000 -0.00005 0.00002 -0.00003 2.12737 D63 -2.12468 0.00000 -0.00005 0.00003 -0.00002 -2.12470 D64 0.01213 0.00000 -0.00009 0.00004 -0.00006 0.01208 D65 1.04773 -0.00001 -0.00032 -0.00008 -0.00040 1.04732 D66 -3.12051 -0.00001 -0.00034 -0.00013 -0.00047 -3.12099 D67 -1.07175 0.00000 -0.00029 -0.00011 -0.00040 -1.07215 D68 -0.96006 0.00000 -0.00038 -0.00006 -0.00044 -0.96051 D69 1.15488 0.00000 -0.00040 -0.00012 -0.00051 1.15437 D70 -3.07954 0.00000 -0.00035 -0.00010 -0.00044 -3.07998 D71 -3.11591 0.00000 -0.00027 -0.00003 -0.00030 -3.11621 D72 -1.00096 0.00000 -0.00029 -0.00009 -0.00037 -1.00133 D73 1.04781 0.00000 -0.00024 -0.00006 -0.00030 1.04751 D74 -0.00076 0.00000 0.00054 0.00010 0.00064 -0.00011 D75 2.10051 0.00000 0.00069 0.00010 0.00079 2.10130 D76 -2.10880 0.00000 0.00059 0.00008 0.00067 -2.10813 D77 -2.10227 0.00000 0.00048 0.00018 0.00067 -2.10160 D78 -0.00100 0.00000 0.00063 0.00018 0.00081 -0.00019 D79 2.07287 0.00000 0.00053 0.00017 0.00069 2.07356 D80 2.10710 0.00000 0.00062 0.00014 0.00076 2.10786 D81 -2.07481 0.00001 0.00077 0.00013 0.00090 -2.07391 D82 -0.00094 0.00000 0.00067 0.00012 0.00079 -0.00015 D83 2.11626 0.00000 -0.00033 -0.00005 -0.00037 2.11588 D84 0.00046 0.00000 -0.00032 -0.00006 -0.00038 0.00007 D85 -2.10221 0.00000 -0.00019 -0.00008 -0.00027 -2.10249 D86 -1.04685 0.00000 -0.00033 -0.00003 -0.00037 -1.04721 D87 0.96108 0.00000 -0.00035 -0.00010 -0.00045 0.96063 D88 3.11653 0.00000 -0.00033 -0.00004 -0.00037 3.11616 D89 3.12146 0.00001 -0.00032 -0.00002 -0.00035 3.12111 D90 -1.15381 0.00000 -0.00035 -0.00008 -0.00043 -1.15424 D91 1.00165 0.00000 -0.00032 -0.00003 -0.00035 1.00129 D92 1.07274 0.00000 -0.00044 -0.00002 -0.00046 1.07228 D93 3.08066 0.00000 -0.00046 -0.00008 -0.00055 3.08011 D94 -1.04707 0.00000 -0.00044 -0.00003 -0.00047 -1.04754 D95 0.00046 0.00000 -0.00032 -0.00006 -0.00038 0.00007 D96 -2.11537 0.00000 -0.00028 -0.00009 -0.00036 -2.11573 D97 2.10326 -0.00001 -0.00049 -0.00008 -0.00057 2.10269 D98 -0.00062 0.00000 0.00044 0.00008 0.00052 -0.00010 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-3.079602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,6) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3985 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2199 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R8 R(4,10) 1.5361 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1919 -DE/DX = 0.0 ! ! R10 R(4,23) 1.121 -DE/DX = 0.0 ! ! R11 R(5,13) 1.5361 -DE/DX = 0.0 ! ! R12 R(5,17) 2.192 -DE/DX = 0.0 ! ! R13 R(5,22) 1.121 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3441 -DE/DX = 0.0 ! ! R15 R(8,13) 1.5044 -DE/DX = 0.0 ! ! R16 R(8,19) 1.0931 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5044 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0931 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5352 -DE/DX = 0.0 ! ! R20 R(10,14) 1.1181 -DE/DX = 0.0 ! ! R21 R(10,15) 2.1751 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5254 -DE/DX = 0.0 ! ! R23 R(11,15) 1.1192 -DE/DX = 0.0 ! ! R24 R(11,21) 1.1207 -DE/DX = 0.0 ! ! R25 R(12,13) 1.5351 -DE/DX = 0.0 ! ! R26 R(12,16) 1.1192 -DE/DX = 0.0 ! ! R27 R(12,20) 1.1207 -DE/DX = 0.0 ! ! R28 R(13,16) 2.175 -DE/DX = 0.0 ! ! R29 R(13,17) 1.1181 -DE/DX = 0.0 ! ! R30 R(20,21) 2.3073 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0633 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.6977 -DE/DX = 0.0 ! ! A3 A(5,1,6) 133.2307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6367 -DE/DX = 0.0 ! ! A5 A(2,3,4) 111.0628 -DE/DX = 0.0 ! ! A6 A(2,3,7) 115.7005 -DE/DX = 0.0 ! ! A7 A(4,3,7) 133.2284 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.1101 -DE/DX = 0.0 ! ! A9 A(3,4,10) 113.1781 -DE/DX = 0.0 ! ! A10 A(3,4,14) 99.4928 -DE/DX = 0.0 ! ! A11 A(3,4,23) 108.9023 -DE/DX = 0.0 ! ! A12 A(5,4,10) 109.5785 -DE/DX = 0.0 ! ! A13 A(5,4,14) 138.1402 -DE/DX = 0.0 ! ! A14 A(5,4,23) 111.2732 -DE/DX = 0.0 ! ! A15 A(10,4,23) 109.7106 -DE/DX = 0.0 ! ! A16 A(14,4,23) 92.5905 -DE/DX = 0.0 ! ! A17 A(1,5,4) 104.111 -DE/DX = 0.0 ! ! A18 A(1,5,13) 113.1923 -DE/DX = 0.0 ! ! A19 A(1,5,17) 99.536 -DE/DX = 0.0 ! ! A20 A(1,5,22) 108.9002 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.5796 -DE/DX = 0.0 ! ! A22 A(4,5,17) 138.1364 -DE/DX = 0.0 ! ! A23 A(4,5,22) 111.2786 -DE/DX = 0.0 ! ! A24 A(13,5,22) 109.6926 -DE/DX = 0.0 ! ! A25 A(17,5,22) 92.5474 -DE/DX = 0.0 ! ! A26 A(9,8,13) 114.2328 -DE/DX = 0.0 ! ! A27 A(9,8,19) 126.1026 -DE/DX = 0.0 ! ! A28 A(13,8,19) 119.6604 -DE/DX = 0.0 ! ! A29 A(8,9,10) 114.2277 -DE/DX = 0.0 ! ! A30 A(8,9,18) 126.1023 -DE/DX = 0.0 ! ! A31 A(10,9,18) 119.666 -DE/DX = 0.0 ! ! A32 A(4,10,9) 106.6399 -DE/DX = 0.0 ! ! A33 A(4,10,11) 108.6608 -DE/DX = 0.0 ! ! A34 A(9,10,11) 107.4785 -DE/DX = 0.0 ! ! A35 A(9,10,14) 112.6506 -DE/DX = 0.0 ! ! A36 A(11,10,14) 110.8789 -DE/DX = 0.0 ! ! A37 A(10,11,12) 110.0707 -DE/DX = 0.0 ! ! A38 A(10,11,15) 109.0567 -DE/DX = 0.0 ! ! A39 A(10,11,21) 109.3069 -DE/DX = 0.0 ! ! A40 A(12,11,15) 110.3377 -DE/DX = 0.0 ! ! A41 A(12,11,21) 110.4181 -DE/DX = 0.0 ! ! A42 A(15,11,21) 107.5999 -DE/DX = 0.0 ! ! A43 A(11,12,13) 110.0653 -DE/DX = 0.0 ! ! A44 A(11,12,16) 110.3434 -DE/DX = 0.0 ! ! A45 A(11,12,20) 110.421 -DE/DX = 0.0 ! ! A46 A(13,12,16) 109.0453 -DE/DX = 0.0 ! ! A47 A(13,12,20) 109.3168 -DE/DX = 0.0 ! ! A48 A(16,12,20) 107.5982 -DE/DX = 0.0 ! ! A49 A(5,13,8) 106.6536 -DE/DX = 0.0 ! ! A50 A(5,13,12) 108.6576 -DE/DX = 0.0 ! ! A51 A(8,13,12) 107.4654 -DE/DX = 0.0 ! ! A52 A(8,13,17) 112.6345 -DE/DX = 0.0 ! ! A53 A(12,13,17) 110.8889 -DE/DX = 0.0 ! ! A54 A(12,20,21) 69.5796 -DE/DX = 0.0 ! ! A55 A(11,21,20) 69.5812 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.3032 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 179.6042 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.7958 -DE/DX = 0.0 ! ! D4 D(2,1,5,13) 119.7182 -DE/DX = 0.0 ! ! D5 D(2,1,5,17) 145.9705 -DE/DX = 0.0 ! ! D6 D(2,1,5,22) -117.9935 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.6736 -DE/DX = 0.0 ! ! D8 D(6,1,5,13) -61.404 -DE/DX = 0.0 ! ! D9 D(6,1,5,17) -35.1517 -DE/DX = 0.0 ! ! D10 D(6,1,5,22) 60.8843 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.2802 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.6281 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7389 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -119.652 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -145.8883 -DE/DX = 0.0 ! ! D16 D(2,3,4,23) 118.0446 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) -179.6156 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 61.4712 -DE/DX = 0.0 ! ! D19 D(7,3,4,14) 35.235 -DE/DX = 0.0 ! ! D20 D(7,3,4,23) -60.8322 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.0327 -DE/DX = 0.0 ! ! D22 D(3,4,5,13) -121.3922 -DE/DX = 0.0 ! ! D23 D(3,4,5,17) -122.4784 -DE/DX = 0.0 ! ! D24 D(3,4,5,22) 117.1184 -DE/DX = 0.0 ! ! D25 D(10,4,5,1) 121.309 -DE/DX = 0.0 ! ! D26 D(10,4,5,13) -0.0505 -DE/DX = 0.0 ! ! D27 D(10,4,5,17) -1.1367 -DE/DX = 0.0 ! ! D28 D(10,4,5,22) -121.5399 -DE/DX = 0.0 ! ! D29 D(14,4,5,1) 122.3375 -DE/DX = 0.0 ! ! D30 D(14,4,5,13) 0.9781 -DE/DX = 0.0 ! ! D31 D(14,4,5,17) -0.1082 -DE/DX = 0.0 ! ! D32 D(14,4,5,22) -120.5114 -DE/DX = 0.0 ! ! D33 D(23,4,5,1) -117.1831 -DE/DX = 0.0 ! ! D34 D(23,4,5,13) 121.4574 -DE/DX = 0.0 ! ! D35 D(23,4,5,17) 120.3711 -DE/DX = 0.0 ! ! D36 D(23,4,5,22) -0.0321 -DE/DX = 0.0 ! ! D37 D(3,4,10,9) 171.6182 -DE/DX = 0.0 ! ! D38 D(3,4,10,11) 56.0361 -DE/DX = 0.0 ! ! D39 D(5,4,10,9) 55.9131 -DE/DX = 0.0 ! ! D40 D(5,4,10,11) -59.669 -DE/DX = 0.0 ! ! D41 D(23,4,10,9) -66.5302 -DE/DX = 0.0 ! ! D42 D(23,4,10,11) 177.8877 -DE/DX = 0.0 ! ! D43 D(1,5,13,8) -171.5536 -DE/DX = 0.0 ! ! D44 D(1,5,13,12) -55.9812 -DE/DX = 0.0 ! ! D45 D(4,5,13,8) -55.8382 -DE/DX = 0.0 ! ! D46 D(4,5,13,12) 59.7342 -DE/DX = 0.0 ! ! D47 D(22,5,13,8) 66.6009 -DE/DX = 0.0 ! ! D48 D(22,5,13,12) -177.8267 -DE/DX = 0.0 ! ! D49 D(13,8,9,10) -0.0161 -DE/DX = 0.0 ! ! D50 D(13,8,9,18) 179.2494 -DE/DX = 0.0 ! ! D51 D(19,8,9,10) -179.2693 -DE/DX = 0.0 ! ! D52 D(19,8,9,18) -0.0038 -DE/DX = 0.0 ! ! D53 D(9,8,13,5) 58.7954 -DE/DX = 0.0 ! ! D54 D(9,8,13,12) -57.5751 -DE/DX = 0.0 ! ! D55 D(9,8,13,17) 180.0013 -DE/DX = 0.0 ! ! D56 D(19,8,13,5) -121.8989 -DE/DX = 0.0 ! ! D57 D(19,8,13,12) 121.7306 -DE/DX = 0.0 ! ! D58 D(19,8,13,17) -0.693 -DE/DX = 0.0 ! ! D59 D(8,9,10,4) -58.7919 -DE/DX = 0.0 ! ! D60 D(8,9,10,11) 57.5819 -DE/DX = 0.0 ! ! D61 D(8,9,10,14) -179.9877 -DE/DX = 0.0 ! ! D62 D(18,9,10,4) 121.8911 -DE/DX = 0.0 ! ! D63 D(18,9,10,11) -121.7352 -DE/DX = 0.0 ! ! D64 D(18,9,10,14) 0.6952 -DE/DX = 0.0 ! ! D65 D(4,10,11,12) 60.0303 -DE/DX = 0.0 ! ! D66 D(4,10,11,15) -178.7923 -DE/DX = 0.0 ! ! D67 D(4,10,11,21) -61.4065 -DE/DX = 0.0 ! ! D68 D(9,10,11,12) -55.0076 -DE/DX = 0.0 ! ! D69 D(9,10,11,15) 66.1698 -DE/DX = 0.0 ! ! D70 D(9,10,11,21) -176.4444 -DE/DX = 0.0 ! ! D71 D(14,10,11,12) -178.5283 -DE/DX = 0.0 ! ! D72 D(14,10,11,15) -57.3509 -DE/DX = 0.0 ! ! D73 D(14,10,11,21) 60.0349 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -0.0433 -DE/DX = 0.0 ! ! D75 D(10,11,12,16) 120.3506 -DE/DX = 0.0 ! ! D76 D(10,11,12,20) -120.8254 -DE/DX = 0.0 ! ! D77 D(15,11,12,13) -120.4511 -DE/DX = 0.0 ! ! D78 D(15,11,12,16) -0.0572 -DE/DX = 0.0 ! ! D79 D(15,11,12,20) 118.7667 -DE/DX = 0.0 ! ! D80 D(21,11,12,13) 120.7282 -DE/DX = 0.0 ! ! D81 D(21,11,12,16) -118.8779 -DE/DX = 0.0 ! ! D82 D(21,11,12,20) -0.0539 -DE/DX = 0.0 ! ! D83 D(10,11,21,20) 121.2526 -DE/DX = 0.0 ! ! D84 D(12,11,21,20) 0.0262 -DE/DX = 0.0 ! ! D85 D(15,11,21,20) -120.448 -DE/DX = 0.0 ! ! D86 D(11,12,13,5) -59.9799 -DE/DX = 0.0 ! ! D87 D(11,12,13,8) 55.0656 -DE/DX = 0.0 ! ! D88 D(11,12,13,17) 178.5639 -DE/DX = 0.0 ! ! D89 D(16,12,13,5) 178.8462 -DE/DX = 0.0 ! ! D90 D(16,12,13,8) -66.1082 -DE/DX = 0.0 ! ! D91 D(16,12,13,17) 57.3901 -DE/DX = 0.0 ! ! D92 D(20,12,13,5) 61.4634 -DE/DX = 0.0 ! ! D93 D(20,12,13,8) 176.5089 -DE/DX = 0.0 ! ! D94 D(20,12,13,17) -59.9927 -DE/DX = 0.0 ! ! D95 D(11,12,20,21) 0.0262 -DE/DX = 0.0 ! ! D96 D(13,12,20,21) -121.2017 -DE/DX = 0.0 ! ! D97 D(16,12,20,21) 120.508 -DE/DX = 0.0 ! ! D98 D(12,20,21,11) -0.0357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423244 0.147444 0.947627 2 8 0 -3.209830 1.303367 0.977818 3 6 0 -2.385244 2.432865 0.985849 4 6 0 -0.927115 2.041114 0.928051 5 6 0 -0.952914 0.492207 0.901581 6 8 0 -3.034361 -0.908336 0.945564 7 8 0 -2.960883 3.507885 1.018962 8 6 0 1.213579 0.540296 2.020261 9 6 0 1.235425 1.883990 2.043775 10 6 0 -0.123219 2.521806 2.145539 11 6 0 -0.791047 1.983597 3.418734 12 6 0 -0.815243 0.458662 3.392589 13 6 0 -0.165079 -0.056341 2.100806 14 1 0 -0.074365 3.638722 2.162831 15 1 0 -0.223089 2.348353 4.311429 16 1 0 -0.258763 0.045588 4.271351 17 1 0 -0.152130 -1.174193 2.079199 18 1 0 2.127738 2.514402 2.007779 19 1 0 2.084950 -0.117141 1.961670 20 1 0 -1.869489 0.083237 3.452201 21 1 0 -1.832977 2.389974 3.490765 22 1 0 -0.516320 0.094295 -0.051115 23 1 0 -0.476434 2.456463 -0.010521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398495 0.000000 3 C 2.286056 1.398489 0.000000 4 C 2.413457 2.399486 1.510943 0.000000 5 C 1.510911 2.399471 2.413467 1.549348 0.000000 6 O 1.219893 2.218887 3.403909 3.624920 2.509158 7 O 3.403926 2.218911 1.219888 2.509162 3.624918 8 C 3.812002 4.608200 4.195635 2.833363 2.438739 9 C 4.195592 4.608001 3.811786 2.438464 2.833813 10 C 3.516065 3.517859 2.543531 1.536096 2.520932 11 C 3.484523 3.503041 2.943168 2.495061 2.930274 12 C 2.942850 3.504097 3.486370 2.930975 2.495035 13 C 2.543749 3.518582 3.516874 2.520986 1.536141 14 H 4.379838 4.085252 2.859990 2.191853 3.501879 15 H 4.582560 4.596258 3.967562 3.469481 3.950315 16 H 3.967682 4.597626 4.584271 3.950503 3.469390 17 H 2.860968 4.086670 4.380990 3.501991 2.192014 18 H 5.238115 5.569296 4.627958 3.274438 3.847514 19 H 4.628402 5.569606 5.238072 3.846943 3.274708 20 H 2.565865 3.067214 3.445235 3.330568 2.740990 21 H 3.441644 3.064530 2.565433 2.740401 3.328649 22 H 2.153293 3.126588 3.168135 2.217571 1.120972 23 H 3.168547 3.126963 2.153338 1.120958 2.217491 6 7 8 9 10 6 O 0.000000 7 O 4.417442 0.000000 8 C 4.615030 5.218747 0.000000 9 C 5.218642 4.614789 1.344077 0.000000 10 C 4.656239 3.208405 2.393555 1.504353 0.000000 11 C 4.417273 3.576388 2.838550 2.450923 1.535152 12 C 3.575066 4.419913 2.450728 2.838326 2.508106 13 C 3.208311 4.657318 1.504380 2.393647 2.578875 14 H 5.560490 3.107659 3.358477 2.192900 1.118117 15 H 5.462447 4.436257 3.253081 2.735900 2.175119 16 H 4.435625 5.465070 2.734947 3.251833 3.266360 17 H 3.108546 5.561928 2.192740 3.358429 3.696708 18 H 6.284163 5.278147 2.175531 1.093132 2.255180 19 H 5.278807 6.284103 1.093135 2.175537 3.445847 20 H 2.936558 4.340508 3.429965 3.855757 3.271612 21 H 4.335922 2.937977 3.855541 3.429999 2.179515 22 H 2.887762 4.332845 2.735336 3.264993 3.297366 23 H 4.333470 2.887527 3.263727 2.734651 2.185778 11 12 13 14 15 11 C 0.000000 12 C 1.525350 0.000000 13 C 2.508011 1.535137 0.000000 14 H 2.197809 3.489124 3.696697 0.000000 15 H 1.119164 2.183082 3.266921 2.510706 0.000000 16 H 2.183154 1.119162 2.174956 4.170189 2.303390 17 H 3.489155 2.197938 1.118136 4.814270 4.170878 18 H 3.285096 3.847713 3.445922 2.477377 3.295567 19 H 3.848051 3.284844 2.255147 4.337006 4.114253 20 H 2.185297 1.120684 2.179625 4.186457 2.929106 21 H 1.120692 2.185266 3.270830 2.532883 1.807474 22 H 3.960402 3.475804 2.185594 4.202361 4.919202 23 H 3.475972 3.960702 3.296790 2.506563 4.330719 16 17 18 19 20 16 H 0.000000 17 H 2.510930 0.000000 18 H 4.112686 4.336892 0.000000 19 H 3.294556 2.477035 2.632295 0.000000 20 H 1.807446 2.532901 4.896401 4.230771 0.000000 21 H 2.929780 4.185816 4.231075 4.896317 2.307348 22 H 4.330406 2.505979 4.133642 3.295848 3.755584 23 H 4.918753 4.201638 3.295240 4.132029 4.423036 21 22 23 21 H 0.000000 22 H 4.421385 0.000000 23 H 3.755481 2.362853 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 1.410693 1.143311 -0.197031 2 8 0 2.146265 0.000648 0.133182 3 6 0 1.411725 -1.142745 -0.196779 4 6 0 0.088019 -0.775042 -0.825705 5 6 0 0.087585 0.774306 -0.826376 6 8 0 1.948643 2.209261 0.052967 7 8 0 1.950776 -2.208181 0.053011 8 6 0 -2.343315 0.670435 -0.660899 9 6 0 -2.342667 -0.673642 -0.659598 10 6 0 -1.122199 -1.289778 -0.031973 11 6 0 -1.026932 -0.761703 1.406342 12 6 0 -1.028430 0.763646 1.405125 13 6 0 -1.123647 1.289095 -0.034140 14 1 0 -1.148930 -2.407498 -0.045154 15 1 0 -1.894313 -1.151051 1.996754 16 1 0 -1.897130 1.152336 1.994026 17 1 0 -1.151931 2.406769 -0.049463 18 1 0 -3.133024 -1.318509 -1.052559 19 1 0 -3.134268 1.313784 -1.055159 20 1 0 -0.093169 1.155970 1.881887 21 1 0 -0.090431 -1.151377 1.882860 22 1 0 0.056324 1.180649 -1.870639 23 1 0 0.056400 -1.182203 -1.869623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961958 0.9032014 0.6744008 ********************************************************************** 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 -- -1.59340 -1.48290 -1.45386 -1.37368 -1.21542 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84117 -0.79483 -0.69154 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58575 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48908 -0.46003 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11277 0.12026 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694761 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136899 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254959 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.254953 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.163563 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163526 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164494 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.066984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877487 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877494 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854437 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.854446 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902744 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.902784 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857644 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857625 Mulliken atomic charges: 1 1 C 0.305239 2 O -0.249356 3 C 0.305208 4 C -0.136882 5 C -0.136899 6 O -0.254959 7 O -0.254953 8 C -0.163563 9 C -0.163526 10 C -0.066994 11 C -0.164480 12 C -0.164494 13 C -0.066984 14 H 0.122513 15 H 0.098662 16 H 0.098642 17 H 0.122506 18 H 0.145563 19 H 0.145554 20 H 0.097256 21 H 0.097216 22 H 0.142356 23 H 0.142375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305239 2 O -0.249356 3 C 0.305208 4 C 0.005493 5 C 0.005457 6 O -0.254959 7 O -0.254953 8 C -0.018009 9 C -0.017963 10 C 0.055520 11 C 0.031398 12 C 0.031403 13 C 0.055522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= -0.0020 Z= -1.6549 Tot= 5.2576 N-N= 4.753748243723D+02 E-N=-8.523603530584D+02 KE=-4.740238982420D+01 1|1|UNPC-CHWS-272|FOpt|RAM1|ZDO|C10H10O3|MW1409|10-Nov-2011|0||# opt f req am1 geom=connectivity||product opt||0,1|C,-2.4232444762,0.14744356 69,0.9476265659|O,-3.2098300257,1.3033670942,0.9778175398|C,-2.3852440 695,2.4328645903,0.9858485006|C,-0.9271152034,2.0411140053,0.928050829 6|C,-0.9529142825,0.4922069142,0.9015810255|O,-3.0343611396,-0.9083360 145,0.9455642835|O,-2.9608832141,3.5078849625,1.0189620524|C,1.2135785 586,0.5402959029,2.0202609932|C,1.2354245227,1.8839900736,2.0437750077 |C,-0.123219016,2.5218064643,2.1455386939|C,-0.7910470389,1.9835967084 ,3.4187344001|C,-0.8152432513,0.4586624461,3.3925890585|C,-0.165079019 6,-0.0563406973,2.1008056586|H,-0.0743651168,3.6387222597,2.1628312069 |H,-0.2230885966,2.3483533042,4.3114292732|H,-0.2587634307,0.045587983 1,4.2713513517|H,-0.1521304191,-1.1741929714,2.0791987042|H,2.12773776 01,2.5144015878,2.0077792982|H,2.0849501382,-0.1171413137,1.9616700586 |H,-1.8694893377,0.0832370991,3.4522011007|H,-1.8329772262,2.389974227 8,3.4907653849|H,-0.5163196018,0.0942954558,-0.0511145134|H,-0.4764339 437,2.4564629908,-0.0105212142||Version=IA32W-G09RevB.01|State=1-A|HF= -0.1599093|RMSD=4.275e-009|RMSF=1.672e-005|Dipole=2.0601513,-0.0374871 ,0.1820043|PG=C01 [X(C10H10O3)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 11:37:22 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- product opt ----------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_alder_product_opt.chk Charge = 0 Multiplicity = 1 C,0,-2.4232444762,0.1474435669,0.9476265659 O,0,-3.2098300257,1.3033670942,0.9778175398 C,0,-2.3852440695,2.4328645903,0.9858485006 C,0,-0.9271152034,2.0411140053,0.9280508296 C,0,-0.9529142825,0.4922069142,0.9015810255 O,0,-3.0343611396,-0.9083360145,0.9455642835 O,0,-2.9608832141,3.5078849625,1.0189620524 C,0,1.2135785586,0.5402959029,2.0202609932 C,0,1.2354245227,1.8839900736,2.0437750077 C,0,-0.123219016,2.5218064643,2.1455386939 C,0,-0.7910470389,1.9835967084,3.4187344001 C,0,-0.8152432513,0.4586624461,3.3925890585 C,0,-0.1650790196,-0.0563406973,2.1008056586 H,0,-0.0743651168,3.6387222597,2.1628312069 H,0,-0.2230885966,2.3483533042,4.3114292732 H,0,-0.2587634307,0.0455879831,4.2713513517 H,0,-0.1521304191,-1.1741929714,2.0791987042 H,0,2.1277377601,2.5144015878,2.0077792982 H,0,2.0849501382,-0.1171413137,1.9616700586 H,0,-1.8694893377,0.0832370991,3.4522011007 H,0,-1.8329772262,2.3899742278,3.4907653849 H,0,-0.5163196018,0.0942954558,-0.0511145134 H,0,-0.4764339437,2.4564629908,-0.0105212142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.2199 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3985 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5109 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.2199 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.5361 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1919 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.121 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.5361 calculate D2E/DX2 analytically ! ! R12 R(5,17) 2.192 calculate D2E/DX2 analytically ! ! R13 R(5,22) 1.121 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3441 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.5044 calculate D2E/DX2 analytically ! ! R16 R(8,19) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.5044 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.0931 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5352 calculate D2E/DX2 analytically ! ! R20 R(10,14) 1.1181 calculate D2E/DX2 analytically ! ! R21 R(10,15) 2.1751 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.5254 calculate D2E/DX2 analytically ! ! R23 R(11,15) 1.1192 calculate D2E/DX2 analytically ! ! R24 R(11,21) 1.1207 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.5351 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.1192 calculate D2E/DX2 analytically ! ! R27 R(12,20) 1.1207 calculate D2E/DX2 analytically ! ! R28 R(13,16) 2.175 calculate D2E/DX2 analytically ! ! R29 R(13,17) 1.1181 calculate D2E/DX2 analytically ! ! R30 R(20,21) 2.3073 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0633 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.6977 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 133.2307 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.6367 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 111.0628 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 115.7005 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 133.2284 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 104.1101 calculate D2E/DX2 analytically ! ! A9 A(3,4,10) 113.1781 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 99.4928 calculate D2E/DX2 analytically ! ! A11 A(3,4,23) 108.9023 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 109.5785 calculate D2E/DX2 analytically ! ! A13 A(5,4,14) 138.1402 calculate D2E/DX2 analytically ! ! A14 A(5,4,23) 111.2732 calculate D2E/DX2 analytically ! ! A15 A(10,4,23) 109.7106 calculate D2E/DX2 analytically ! ! A16 A(14,4,23) 92.5905 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 104.111 calculate D2E/DX2 analytically ! ! A18 A(1,5,13) 113.1923 calculate D2E/DX2 analytically ! ! A19 A(1,5,17) 99.536 calculate D2E/DX2 analytically ! ! A20 A(1,5,22) 108.9002 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5796 calculate D2E/DX2 analytically ! ! A22 A(4,5,17) 138.1364 calculate D2E/DX2 analytically ! ! A23 A(4,5,22) 111.2786 calculate D2E/DX2 analytically ! ! A24 A(13,5,22) 109.6926 calculate D2E/DX2 analytically ! ! A25 A(17,5,22) 92.5474 calculate D2E/DX2 analytically ! ! A26 A(9,8,13) 114.2328 calculate D2E/DX2 analytically ! ! A27 A(9,8,19) 126.1026 calculate D2E/DX2 analytically ! ! A28 A(13,8,19) 119.6604 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 114.2277 calculate D2E/DX2 analytically ! ! A30 A(8,9,18) 126.1023 calculate D2E/DX2 analytically ! ! A31 A(10,9,18) 119.666 calculate D2E/DX2 analytically ! ! A32 A(4,10,9) 106.6399 calculate D2E/DX2 analytically ! ! A33 A(4,10,11) 108.6608 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 107.4785 calculate D2E/DX2 analytically ! ! A35 A(9,10,14) 112.6506 calculate D2E/DX2 analytically ! ! A36 A(11,10,14) 110.8789 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 110.0707 calculate D2E/DX2 analytically ! ! A38 A(10,11,15) 109.0567 calculate D2E/DX2 analytically ! ! A39 A(10,11,21) 109.3069 calculate D2E/DX2 analytically ! ! A40 A(12,11,15) 110.3377 calculate D2E/DX2 analytically ! ! A41 A(12,11,21) 110.4181 calculate D2E/DX2 analytically ! ! A42 A(15,11,21) 107.5999 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 110.0653 calculate D2E/DX2 analytically ! ! A44 A(11,12,16) 110.3434 calculate D2E/DX2 analytically ! ! A45 A(11,12,20) 110.421 calculate D2E/DX2 analytically ! ! A46 A(13,12,16) 109.0453 calculate D2E/DX2 analytically ! ! A47 A(13,12,20) 109.3168 calculate D2E/DX2 analytically ! ! A48 A(16,12,20) 107.5982 calculate D2E/DX2 analytically ! ! A49 A(5,13,8) 106.6536 calculate D2E/DX2 analytically ! ! A50 A(5,13,12) 108.6576 calculate D2E/DX2 analytically ! ! A51 A(8,13,12) 107.4654 calculate D2E/DX2 analytically ! ! A52 A(8,13,17) 112.6345 calculate D2E/DX2 analytically ! ! A53 A(12,13,17) 110.8889 calculate D2E/DX2 analytically ! ! A54 A(12,20,21) 69.5796 calculate D2E/DX2 analytically ! ! A55 A(11,21,20) 69.5812 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.3032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 179.6042 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.7958 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,13) 119.7182 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,17) 145.9705 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,22) -117.9935 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.6736 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,13) -61.404 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,17) -35.1517 calculate D2E/DX2 analytically ! ! D10 D(6,1,5,22) 60.8843 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 1.2802 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.6281 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7389 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -119.652 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -145.8883 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,23) 118.0446 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) -179.6156 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,10) 61.4712 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,14) 35.235 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,23) -60.8322 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) -0.0327 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,13) -121.3922 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,17) -122.4784 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,22) 117.1184 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,1) 121.309 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,13) -0.0505 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,17) -1.1367 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,22) -121.5399 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,1) 122.3375 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,13) 0.9781 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,17) -0.1082 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,22) -120.5114 calculate D2E/DX2 analytically ! ! D33 D(23,4,5,1) -117.1831 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,13) 121.4574 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,17) 120.3711 calculate D2E/DX2 analytically ! ! D36 D(23,4,5,22) -0.0321 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,9) 171.6182 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,11) 56.0361 calculate D2E/DX2 analytically ! ! D39 D(5,4,10,9) 55.9131 calculate D2E/DX2 analytically ! ! D40 D(5,4,10,11) -59.669 calculate D2E/DX2 analytically ! ! D41 D(23,4,10,9) -66.5302 calculate D2E/DX2 analytically ! ! D42 D(23,4,10,11) 177.8877 calculate D2E/DX2 analytically ! ! D43 D(1,5,13,8) -171.5536 calculate D2E/DX2 analytically ! ! D44 D(1,5,13,12) -55.9812 calculate D2E/DX2 analytically ! ! D45 D(4,5,13,8) -55.8382 calculate D2E/DX2 analytically ! ! D46 D(4,5,13,12) 59.7342 calculate D2E/DX2 analytically ! ! D47 D(22,5,13,8) 66.6009 calculate D2E/DX2 analytically ! ! D48 D(22,5,13,12) -177.8267 calculate D2E/DX2 analytically ! ! D49 D(13,8,9,10) -0.0161 calculate D2E/DX2 analytically ! ! D50 D(13,8,9,18) 179.2494 calculate D2E/DX2 analytically ! ! D51 D(19,8,9,10) -179.2693 calculate D2E/DX2 analytically ! ! D52 D(19,8,9,18) -0.0038 calculate D2E/DX2 analytically ! ! D53 D(9,8,13,5) 58.7954 calculate D2E/DX2 analytically ! ! D54 D(9,8,13,12) -57.5751 calculate D2E/DX2 analytically ! ! D55 D(9,8,13,17) -179.9987 calculate D2E/DX2 analytically ! ! D56 D(19,8,13,5) -121.8989 calculate D2E/DX2 analytically ! ! D57 D(19,8,13,12) 121.7306 calculate D2E/DX2 analytically ! ! D58 D(19,8,13,17) -0.693 calculate D2E/DX2 analytically ! ! D59 D(8,9,10,4) -58.7919 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,11) 57.5819 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,14) -179.9877 calculate D2E/DX2 analytically ! ! D62 D(18,9,10,4) 121.8911 calculate D2E/DX2 analytically ! ! D63 D(18,9,10,11) -121.7352 calculate D2E/DX2 analytically ! ! D64 D(18,9,10,14) 0.6952 calculate D2E/DX2 analytically ! ! D65 D(4,10,11,12) 60.0303 calculate D2E/DX2 analytically ! ! D66 D(4,10,11,15) -178.7923 calculate D2E/DX2 analytically ! ! D67 D(4,10,11,21) -61.4065 calculate D2E/DX2 analytically ! ! D68 D(9,10,11,12) -55.0076 calculate D2E/DX2 analytically ! ! D69 D(9,10,11,15) 66.1698 calculate D2E/DX2 analytically ! ! D70 D(9,10,11,21) -176.4444 calculate D2E/DX2 analytically ! ! D71 D(14,10,11,12) -178.5283 calculate D2E/DX2 analytically ! ! D72 D(14,10,11,15) -57.3509 calculate D2E/DX2 analytically ! ! D73 D(14,10,11,21) 60.0349 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) -0.0433 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,16) 120.3506 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,20) -120.8254 calculate D2E/DX2 analytically ! ! D77 D(15,11,12,13) -120.4511 calculate D2E/DX2 analytically ! ! D78 D(15,11,12,16) -0.0572 calculate D2E/DX2 analytically ! ! D79 D(15,11,12,20) 118.7667 calculate D2E/DX2 analytically ! ! D80 D(21,11,12,13) 120.7282 calculate D2E/DX2 analytically ! ! D81 D(21,11,12,16) -118.8779 calculate D2E/DX2 analytically ! ! D82 D(21,11,12,20) -0.0539 calculate D2E/DX2 analytically ! ! D83 D(10,11,21,20) 121.2526 calculate D2E/DX2 analytically ! ! D84 D(12,11,21,20) 0.0262 calculate D2E/DX2 analytically ! ! D85 D(15,11,21,20) -120.448 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,5) -59.9799 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,8) 55.0656 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,17) 178.5639 calculate D2E/DX2 analytically ! ! D89 D(16,12,13,5) 178.8462 calculate D2E/DX2 analytically ! ! D90 D(16,12,13,8) -66.1082 calculate D2E/DX2 analytically ! ! D91 D(16,12,13,17) 57.3901 calculate D2E/DX2 analytically ! ! D92 D(20,12,13,5) 61.4634 calculate D2E/DX2 analytically ! ! D93 D(20,12,13,8) 176.5089 calculate D2E/DX2 analytically ! ! D94 D(20,12,13,17) -59.9927 calculate D2E/DX2 analytically ! ! D95 D(11,12,20,21) 0.0262 calculate D2E/DX2 analytically ! ! D96 D(13,12,20,21) -121.2017 calculate D2E/DX2 analytically ! ! D97 D(16,12,20,21) 120.508 calculate D2E/DX2 analytically ! ! D98 D(12,20,21,11) -0.0357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423244 0.147444 0.947627 2 8 0 -3.209830 1.303367 0.977818 3 6 0 -2.385244 2.432865 0.985849 4 6 0 -0.927115 2.041114 0.928051 5 6 0 -0.952914 0.492207 0.901581 6 8 0 -3.034361 -0.908336 0.945564 7 8 0 -2.960883 3.507885 1.018962 8 6 0 1.213579 0.540296 2.020261 9 6 0 1.235425 1.883990 2.043775 10 6 0 -0.123219 2.521806 2.145539 11 6 0 -0.791047 1.983597 3.418734 12 6 0 -0.815243 0.458662 3.392589 13 6 0 -0.165079 -0.056341 2.100806 14 1 0 -0.074365 3.638722 2.162831 15 1 0 -0.223089 2.348353 4.311429 16 1 0 -0.258763 0.045588 4.271351 17 1 0 -0.152130 -1.174193 2.079199 18 1 0 2.127738 2.514402 2.007779 19 1 0 2.084950 -0.117141 1.961670 20 1 0 -1.869489 0.083237 3.452201 21 1 0 -1.832977 2.389974 3.490765 22 1 0 -0.516320 0.094295 -0.051115 23 1 0 -0.476434 2.456463 -0.010521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398495 0.000000 3 C 2.286056 1.398489 0.000000 4 C 2.413457 2.399486 1.510943 0.000000 5 C 1.510911 2.399471 2.413467 1.549348 0.000000 6 O 1.219893 2.218887 3.403909 3.624920 2.509158 7 O 3.403926 2.218911 1.219888 2.509162 3.624918 8 C 3.812002 4.608200 4.195635 2.833363 2.438739 9 C 4.195592 4.608001 3.811786 2.438464 2.833813 10 C 3.516065 3.517859 2.543531 1.536096 2.520932 11 C 3.484523 3.503041 2.943168 2.495061 2.930274 12 C 2.942850 3.504097 3.486370 2.930975 2.495035 13 C 2.543749 3.518582 3.516874 2.520986 1.536141 14 H 4.379838 4.085252 2.859990 2.191853 3.501879 15 H 4.582560 4.596258 3.967562 3.469481 3.950315 16 H 3.967682 4.597626 4.584271 3.950503 3.469390 17 H 2.860968 4.086670 4.380990 3.501991 2.192014 18 H 5.238115 5.569296 4.627958 3.274438 3.847514 19 H 4.628402 5.569606 5.238072 3.846943 3.274708 20 H 2.565865 3.067214 3.445235 3.330568 2.740990 21 H 3.441644 3.064530 2.565433 2.740401 3.328649 22 H 2.153293 3.126588 3.168135 2.217571 1.120972 23 H 3.168547 3.126963 2.153338 1.120958 2.217491 6 7 8 9 10 6 O 0.000000 7 O 4.417442 0.000000 8 C 4.615030 5.218747 0.000000 9 C 5.218642 4.614789 1.344077 0.000000 10 C 4.656239 3.208405 2.393555 1.504353 0.000000 11 C 4.417273 3.576388 2.838550 2.450923 1.535152 12 C 3.575066 4.419913 2.450728 2.838326 2.508106 13 C 3.208311 4.657318 1.504380 2.393647 2.578875 14 H 5.560490 3.107659 3.358477 2.192900 1.118117 15 H 5.462447 4.436257 3.253081 2.735900 2.175119 16 H 4.435625 5.465070 2.734947 3.251833 3.266360 17 H 3.108546 5.561928 2.192740 3.358429 3.696708 18 H 6.284163 5.278147 2.175531 1.093132 2.255180 19 H 5.278807 6.284103 1.093135 2.175537 3.445847 20 H 2.936558 4.340508 3.429965 3.855757 3.271612 21 H 4.335922 2.937977 3.855541 3.429999 2.179515 22 H 2.887762 4.332845 2.735336 3.264993 3.297366 23 H 4.333470 2.887527 3.263727 2.734651 2.185778 11 12 13 14 15 11 C 0.000000 12 C 1.525350 0.000000 13 C 2.508011 1.535137 0.000000 14 H 2.197809 3.489124 3.696697 0.000000 15 H 1.119164 2.183082 3.266921 2.510706 0.000000 16 H 2.183154 1.119162 2.174956 4.170189 2.303390 17 H 3.489155 2.197938 1.118136 4.814270 4.170878 18 H 3.285096 3.847713 3.445922 2.477377 3.295567 19 H 3.848051 3.284844 2.255147 4.337006 4.114253 20 H 2.185297 1.120684 2.179625 4.186457 2.929106 21 H 1.120692 2.185266 3.270830 2.532883 1.807474 22 H 3.960402 3.475804 2.185594 4.202361 4.919202 23 H 3.475972 3.960702 3.296790 2.506563 4.330719 16 17 18 19 20 16 H 0.000000 17 H 2.510930 0.000000 18 H 4.112686 4.336892 0.000000 19 H 3.294556 2.477035 2.632295 0.000000 20 H 1.807446 2.532901 4.896401 4.230771 0.000000 21 H 2.929780 4.185816 4.231075 4.896317 2.307348 22 H 4.330406 2.505979 4.133642 3.295848 3.755584 23 H 4.918753 4.201638 3.295240 4.132029 4.423036 21 22 23 21 H 0.000000 22 H 4.421385 0.000000 23 H 3.755481 2.362853 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 1.410693 1.143311 -0.197031 2 8 0 2.146265 0.000648 0.133182 3 6 0 1.411725 -1.142745 -0.196779 4 6 0 0.088019 -0.775042 -0.825705 5 6 0 0.087585 0.774306 -0.826376 6 8 0 1.948643 2.209261 0.052967 7 8 0 1.950776 -2.208181 0.053011 8 6 0 -2.343315 0.670435 -0.660899 9 6 0 -2.342667 -0.673642 -0.659598 10 6 0 -1.122199 -1.289778 -0.031973 11 6 0 -1.026932 -0.761703 1.406342 12 6 0 -1.028430 0.763646 1.405125 13 6 0 -1.123647 1.289095 -0.034140 14 1 0 -1.148930 -2.407498 -0.045154 15 1 0 -1.894313 -1.151051 1.996754 16 1 0 -1.897130 1.152336 1.994026 17 1 0 -1.151931 2.406769 -0.049463 18 1 0 -3.133024 -1.318509 -1.052559 19 1 0 -3.134268 1.313784 -1.055159 20 1 0 -0.093169 1.155970 1.881887 21 1 0 -0.090431 -1.151377 1.882860 22 1 0 0.056324 1.180649 -1.870639 23 1 0 0.056400 -1.182203 -1.869623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961958 0.9032014 0.6744008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 475.3748243723 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 checkpoint file: \\icfs16.cc.ic.ac.uk\mw1409\Computational Lab\Module3\Diels Alder\2diels_alder_product_opt.chk 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=895364. SCF Done: E(RAM1) = -0.159909344509 A.U. after 2 cycles Convg = 0.7227D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.35D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59340 -1.48290 -1.45386 -1.37368 -1.21542 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84117 -0.79483 -0.69154 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58575 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48908 -0.46003 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11277 0.12026 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694761 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136899 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254959 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.254953 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.163563 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163526 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164480 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164494 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 4.066984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877487 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877494 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854437 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.854446 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902744 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.902784 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857644 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857625 Mulliken atomic charges: 1 1 C 0.305239 2 O -0.249356 3 C 0.305208 4 C -0.136882 5 C -0.136899 6 O -0.254959 7 O -0.254953 8 C -0.163563 9 C -0.163526 10 C -0.066994 11 C -0.164480 12 C -0.164494 13 C -0.066984 14 H 0.122513 15 H 0.098662 16 H 0.098642 17 H 0.122506 18 H 0.145563 19 H 0.145554 20 H 0.097256 21 H 0.097216 22 H 0.142356 23 H 0.142375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305239 2 O -0.249356 3 C 0.305208 4 C 0.005493 5 C 0.005457 6 O -0.254959 7 O -0.254953 8 C -0.018009 9 C -0.017963 10 C 0.055520 11 C 0.031398 12 C 0.031403 13 C 0.055522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.132246 2 O -0.907845 3 C 1.132287 4 C -0.163134 5 C -0.163207 6 O -0.714137 7 O -0.714183 8 C -0.149195 9 C -0.149157 10 C 0.035701 11 C -0.061401 12 C -0.061446 13 C 0.035781 14 H 0.064860 15 H 0.046344 16 H 0.046318 17 H 0.064842 18 H 0.129795 19 H 0.129784 20 H 0.041496 21 H 0.041429 22 H 0.091413 23 H 0.091426 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.132246 2 O -0.907845 3 C 1.132287 4 C -0.071708 5 C -0.071794 6 O -0.714137 7 O -0.714183 8 C -0.019412 9 C -0.019362 10 C 0.100561 11 C 0.026373 12 C 0.026368 13 C 0.100623 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= -0.0020 Z= -1.6549 Tot= 5.2576 N-N= 4.753748243723D+02 E-N=-8.523603530772D+02 KE=-4.740238982394D+01 Exact polarizability: 81.397 -0.017 110.532 10.205 -0.014 56.693 Approx polarizability: 55.287 -0.019 94.382 8.916 -0.014 39.337 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2700 -0.1232 -0.0027 1.4057 1.5478 2.4663 Low frequencies --- 70.7404 148.6958 168.8712 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.7404 148.6958 168.8712 Red. masses -- 5.1775 10.9919 6.0711 Frc consts -- 0.0153 0.1432 0.1020 IR Inten -- 0.1456 4.1164 1.9411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 2 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 3 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 4 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 5 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 6 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 7 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 8 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 9 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 10 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 11 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 12 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 13 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 14 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 15 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 16 1 -0.14 0.17 -0.17 -0.23 0.00 -0.02 0.32 0.00 0.04 17 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 18 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 19 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 20 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 21 1 0.13 0.32 0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 22 1 0.12 -0.06 -0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 23 1 -0.12 -0.06 0.03 0.00 0.01 0.11 0.03 -0.03 -0.13 4 5 6 A A A Frequencies -- 195.8921 267.2656 343.3539 Red. masses -- 3.1542 2.4053 5.6545 Frc consts -- 0.0713 0.1012 0.3928 IR Inten -- 1.4283 0.6760 11.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.02 0.01 0.01 0.01 2 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 3 6 0.03 -0.02 0.04 0.02 -0.04 0.02 0.01 -0.01 0.01 4 6 0.00 -0.09 0.06 0.00 -0.07 0.00 -0.01 -0.01 -0.03 5 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 -0.01 0.01 -0.03 6 8 -0.17 0.02 0.05 -0.11 0.00 -0.03 0.26 -0.13 0.10 7 8 0.17 0.03 -0.05 0.11 0.00 0.03 0.26 0.13 0.10 8 6 0.02 0.08 0.03 0.02 0.12 -0.01 -0.20 0.00 0.12 9 6 -0.02 0.08 -0.03 -0.02 0.12 0.01 -0.20 0.00 0.12 10 6 -0.07 0.00 0.01 -0.05 0.02 -0.03 -0.07 0.00 -0.11 11 6 -0.16 -0.01 0.01 0.13 -0.02 -0.02 -0.03 0.00 -0.11 12 6 0.16 -0.01 -0.01 -0.13 -0.02 0.02 -0.03 0.00 -0.11 13 6 0.07 0.00 -0.01 0.05 0.02 0.03 -0.07 0.00 -0.11 14 1 -0.16 0.00 0.01 -0.17 0.02 -0.05 -0.09 0.00 -0.15 15 1 -0.34 0.19 -0.11 0.35 -0.21 0.16 -0.02 0.00 -0.08 16 1 0.34 0.19 0.11 -0.35 -0.21 -0.16 -0.02 0.00 -0.08 17 1 0.16 0.00 -0.01 0.17 0.02 0.05 -0.09 0.00 -0.15 18 1 -0.05 0.13 -0.06 -0.06 0.17 0.01 -0.33 0.00 0.39 19 1 0.05 0.13 0.06 0.06 0.17 -0.01 -0.33 0.00 0.39 20 1 0.32 -0.20 -0.15 -0.32 0.13 0.24 -0.02 0.00 -0.13 21 1 -0.32 -0.20 0.16 0.32 0.14 -0.24 -0.02 0.00 -0.13 22 1 -0.02 -0.16 -0.08 -0.03 -0.09 -0.01 0.06 -0.01 -0.04 23 1 0.02 -0.16 0.08 0.03 -0.09 0.01 0.06 0.01 -0.04 7 8 9 A A A Frequencies -- 386.4636 404.8696 451.1021 Red. masses -- 3.5940 2.8604 4.6291 Frc consts -- 0.3163 0.2763 0.5550 IR Inten -- 0.1005 5.9766 9.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.04 0.07 -0.01 0.00 0.04 -0.01 0.17 2 8 0.00 0.05 0.00 0.09 0.00 0.05 0.19 0.00 -0.02 3 6 -0.05 0.07 0.04 0.07 0.01 0.00 0.04 0.01 0.17 4 6 -0.07 0.02 0.06 0.08 0.02 -0.04 0.02 0.01 0.16 5 6 0.07 0.02 -0.06 0.08 -0.02 -0.04 0.02 -0.01 0.16 6 8 0.05 0.06 0.05 -0.09 0.07 -0.03 -0.06 0.10 -0.08 7 8 -0.05 0.06 -0.05 -0.09 -0.07 -0.03 -0.06 -0.10 -0.08 8 6 0.12 0.01 -0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 9 6 -0.12 0.01 0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 10 6 -0.08 -0.05 0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 11 6 0.00 -0.14 0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 12 6 0.00 -0.14 -0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 13 6 0.08 -0.05 -0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 14 1 -0.07 -0.04 -0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 15 1 0.04 -0.12 0.14 -0.25 0.01 -0.22 0.26 -0.02 0.13 16 1 -0.04 -0.12 -0.14 -0.25 -0.01 -0.22 0.26 0.02 0.13 17 1 0.07 -0.04 0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 18 1 -0.30 0.04 0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 19 1 0.29 0.04 -0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 20 1 -0.02 -0.13 -0.02 -0.22 0.02 0.14 0.23 -0.02 -0.30 21 1 0.02 -0.13 0.02 -0.22 -0.02 0.14 0.23 0.02 -0.30 22 1 0.09 -0.04 -0.08 0.11 0.00 -0.04 0.20 -0.03 0.14 23 1 -0.09 -0.04 0.08 0.11 0.00 -0.04 0.20 0.03 0.14 10 11 12 A A A Frequencies -- 504.3482 585.6867 629.4705 Red. masses -- 3.7712 4.3106 4.7673 Frc consts -- 0.5652 0.8712 1.1129 IR Inten -- 6.0227 7.6602 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.19 0.11 0.02 0.14 -0.12 0.04 0.22 2 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 3 6 0.02 -0.09 -0.19 -0.11 0.02 -0.14 0.11 0.04 -0.22 4 6 -0.01 0.05 -0.13 -0.13 -0.06 -0.06 0.00 -0.08 0.01 5 6 0.01 0.05 0.13 0.13 -0.06 0.06 0.00 -0.08 -0.01 6 8 -0.10 0.02 -0.11 0.01 0.13 -0.02 0.07 0.01 -0.04 7 8 0.10 0.02 0.11 -0.01 0.13 0.02 -0.07 0.01 0.04 8 6 0.05 0.01 -0.13 0.08 -0.10 0.12 -0.13 0.13 0.01 9 6 -0.05 0.01 0.13 -0.08 -0.11 -0.12 0.13 0.13 -0.01 10 6 0.05 0.03 -0.03 -0.16 -0.09 0.01 0.03 0.00 0.14 11 6 -0.03 0.01 -0.02 -0.02 0.07 -0.03 0.01 -0.12 0.15 12 6 0.03 0.01 0.02 0.02 0.07 0.03 0.00 -0.12 -0.15 13 6 -0.05 0.03 0.03 0.16 -0.09 -0.01 -0.02 0.00 -0.14 14 1 0.09 0.03 -0.05 -0.15 -0.08 0.14 -0.13 0.00 0.08 15 1 -0.14 0.05 -0.15 0.10 0.09 0.15 0.00 -0.06 0.18 16 1 0.14 0.05 0.15 -0.10 0.09 -0.15 0.00 -0.06 -0.18 17 1 -0.09 0.03 0.05 0.15 -0.08 -0.14 0.13 0.00 -0.08 18 1 -0.17 -0.01 0.40 -0.07 0.02 -0.34 0.28 0.06 -0.23 19 1 0.17 -0.02 -0.40 0.07 0.02 0.34 -0.28 0.06 0.23 20 1 0.11 -0.05 -0.09 -0.08 0.09 0.20 0.01 -0.08 -0.21 21 1 -0.11 -0.05 0.09 0.08 0.09 -0.20 -0.01 -0.08 0.21 22 1 0.14 0.23 0.19 0.29 -0.01 0.07 0.27 -0.14 -0.03 23 1 -0.14 0.23 -0.19 -0.29 -0.01 -0.07 -0.26 -0.14 0.03 13 14 15 A A A Frequencies -- 651.6555 652.7736 692.2521 Red. masses -- 4.8664 7.2617 12.0575 Frc consts -- 1.2176 1.8231 3.4044 IR Inten -- 5.6317 10.3111 1.7070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.10 0.07 0.19 -0.08 -0.22 0.11 0.36 -0.13 2 8 -0.01 0.16 -0.01 0.18 0.01 0.21 -0.33 0.00 -0.08 3 6 0.17 0.09 -0.06 0.21 0.09 -0.23 0.11 -0.36 -0.13 4 6 0.08 -0.20 -0.06 0.04 0.03 -0.09 0.10 -0.06 0.05 5 6 -0.09 -0.20 0.07 0.03 -0.05 -0.08 0.10 0.06 0.05 6 8 0.11 -0.03 0.02 -0.04 -0.04 0.05 0.10 0.39 0.09 7 8 -0.11 -0.03 -0.02 -0.05 0.04 0.05 0.10 -0.39 0.09 8 6 0.07 0.00 -0.04 -0.19 0.00 -0.08 -0.08 0.00 -0.03 9 6 -0.06 0.00 0.05 -0.19 0.00 -0.08 -0.08 0.00 -0.03 10 6 -0.01 -0.07 -0.10 -0.08 0.21 0.05 -0.03 0.09 0.00 11 6 -0.01 0.10 -0.13 -0.02 0.03 0.13 -0.01 0.01 0.04 12 6 0.01 0.11 0.12 -0.02 -0.02 0.14 -0.01 -0.01 0.04 13 6 0.01 -0.05 0.09 -0.08 -0.22 0.05 -0.03 -0.09 0.00 14 1 -0.13 -0.06 0.04 -0.09 0.21 0.07 -0.09 0.09 0.01 15 1 -0.06 0.10 -0.19 0.10 -0.09 0.22 0.07 -0.06 0.10 16 1 0.05 0.10 0.18 0.11 0.10 0.24 0.07 0.06 0.10 17 1 0.13 -0.05 -0.04 -0.08 -0.21 0.06 -0.09 -0.09 0.01 18 1 -0.24 0.07 0.30 -0.03 -0.12 -0.18 -0.08 -0.06 0.05 19 1 0.25 0.06 -0.29 -0.01 0.13 -0.20 -0.07 0.06 0.05 20 1 0.03 0.06 0.12 0.08 0.00 -0.06 0.06 -0.02 -0.07 21 1 -0.03 0.06 -0.11 0.08 0.01 -0.07 0.06 0.02 -0.07 22 1 -0.18 -0.25 0.05 -0.18 0.07 -0.02 -0.10 -0.12 -0.01 23 1 0.19 -0.25 -0.04 -0.17 -0.10 -0.03 -0.10 0.12 -0.01 16 17 18 A A A Frequencies -- 733.5550 805.1148 826.3232 Red. masses -- 5.1036 5.1753 1.3176 Frc consts -- 1.6180 1.9765 0.5301 IR Inten -- 7.1722 6.6434 26.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.20 0.22 0.02 -0.08 0.02 0.01 -0.01 2 8 -0.03 0.00 -0.12 0.00 -0.06 0.00 0.02 0.00 0.01 3 6 -0.12 -0.02 0.20 -0.22 0.02 0.08 0.02 -0.01 -0.01 4 6 0.06 0.02 -0.13 -0.03 -0.18 -0.16 -0.01 0.00 0.00 5 6 0.06 -0.02 -0.13 0.03 -0.18 0.16 -0.01 0.00 0.00 6 8 0.03 0.00 -0.04 0.02 0.12 0.05 0.01 0.02 0.01 7 8 0.03 0.00 -0.04 -0.02 0.12 -0.05 0.01 -0.02 0.01 8 6 -0.08 -0.01 -0.05 -0.14 0.09 -0.07 -0.05 0.00 0.06 9 6 -0.08 0.01 -0.05 0.14 0.09 0.07 -0.05 0.00 0.06 10 6 0.06 0.25 -0.02 0.11 -0.04 -0.01 -0.02 -0.02 0.01 11 6 0.05 0.02 0.12 0.06 0.01 -0.02 0.06 0.00 -0.04 12 6 0.05 -0.02 0.12 -0.06 0.01 0.02 0.06 0.00 -0.04 13 6 0.06 -0.25 -0.01 -0.11 -0.04 0.01 -0.02 0.02 0.01 14 1 0.11 0.24 0.01 -0.08 -0.04 0.07 -0.05 -0.02 -0.02 15 1 -0.12 0.02 -0.11 -0.13 -0.01 -0.29 -0.19 0.23 -0.22 16 1 -0.12 -0.03 -0.11 0.13 -0.01 0.29 -0.19 -0.23 -0.22 17 1 0.11 -0.24 0.01 0.08 -0.04 -0.07 -0.05 0.02 -0.02 18 1 0.04 -0.16 -0.01 0.20 -0.05 0.14 0.20 0.00 -0.45 19 1 0.04 0.16 -0.01 -0.20 -0.05 -0.14 0.20 0.00 -0.45 20 1 -0.11 0.16 0.25 0.09 0.03 -0.27 -0.16 0.20 0.19 21 1 -0.11 -0.16 0.25 -0.09 0.03 0.27 -0.16 -0.20 0.19 22 1 0.24 0.17 -0.05 -0.06 -0.18 0.15 -0.01 -0.01 0.00 23 1 0.24 -0.17 -0.05 0.06 -0.18 -0.15 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 853.6200 960.9865 971.6904 Red. masses -- 1.5192 2.8241 1.6978 Frc consts -- 0.6522 1.5366 0.9445 IR Inten -- 21.0568 15.3825 0.4701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 2 8 0.01 0.00 -0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.04 -0.02 0.02 -0.06 -0.02 0.00 -0.03 4 6 0.02 0.00 -0.07 0.03 0.10 0.18 -0.01 0.00 0.07 5 6 0.02 0.00 -0.07 0.03 -0.10 0.18 0.01 0.00 -0.07 6 8 0.01 0.02 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 7 8 0.01 -0.02 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 8 6 -0.01 0.00 0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 9 6 -0.01 0.00 0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 10 6 0.00 -0.01 0.00 0.08 0.10 -0.04 0.01 0.02 0.00 11 6 -0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.03 12 6 -0.08 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 0.03 13 6 0.00 0.01 0.00 0.08 -0.10 -0.04 -0.01 0.02 0.00 14 1 0.07 -0.01 -0.03 0.30 0.09 -0.27 0.00 0.02 0.01 15 1 0.17 -0.24 0.18 0.04 -0.16 -0.10 0.04 -0.05 0.04 16 1 0.17 0.25 0.18 0.04 0.16 -0.10 -0.04 -0.05 -0.04 17 1 0.07 0.01 -0.03 0.30 -0.09 -0.27 0.00 0.02 -0.01 18 1 0.22 0.02 -0.40 0.18 -0.15 -0.13 -0.18 -0.09 0.59 19 1 0.22 -0.02 -0.40 0.18 0.15 -0.13 0.18 -0.09 -0.59 20 1 0.15 -0.26 -0.20 0.05 -0.09 -0.06 -0.03 -0.04 0.16 21 1 0.14 0.26 -0.20 0.05 0.09 -0.06 0.03 -0.04 -0.16 22 1 0.07 0.07 -0.04 -0.02 -0.35 0.06 0.09 -0.14 -0.11 23 1 0.07 -0.07 -0.04 -0.02 0.35 0.05 -0.09 -0.14 0.11 22 23 24 A A A Frequencies -- 993.8084 1020.8585 1028.9807 Red. masses -- 1.9624 5.0610 1.5984 Frc consts -- 1.1419 3.1076 0.9971 IR Inten -- 0.6964 0.0744 0.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 0.02 2 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 -0.02 4 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 -0.02 0.01 0.05 5 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 0.02 0.01 -0.05 6 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 0.05 0.00 0.07 9 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 -0.05 0.00 -0.07 10 6 0.01 0.10 0.01 -0.01 0.30 0.01 0.02 -0.02 0.00 11 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 0.12 0.00 0.01 12 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 -0.12 0.00 -0.01 13 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 -0.02 -0.02 0.00 14 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 -0.01 0.01 15 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 -0.13 -0.06 -0.36 16 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 0.13 -0.06 0.36 17 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 -0.01 -0.01 18 1 0.25 -0.19 -0.21 -0.16 -0.16 0.08 -0.25 0.18 0.02 19 1 -0.25 -0.19 0.21 0.16 -0.16 -0.08 0.25 0.18 -0.02 20 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 0.08 0.12 -0.44 21 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 -0.08 0.12 0.44 22 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 0.05 -0.04 -0.07 23 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 -0.05 -0.04 0.07 25 26 27 A A A Frequencies -- 1036.9090 1083.3182 1087.0462 Red. masses -- 1.9608 1.8083 1.7814 Frc consts -- 1.2421 1.2504 1.2402 IR Inten -- 1.1390 5.0018 6.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.01 0.07 -0.01 0.03 0.04 2 8 -0.01 0.00 0.00 0.00 -0.12 0.00 0.08 0.00 0.03 3 6 0.00 0.00 -0.01 -0.03 0.01 -0.07 -0.01 -0.03 0.04 4 6 0.02 0.02 -0.01 0.07 -0.01 0.05 -0.09 0.09 -0.05 5 6 0.02 -0.02 -0.02 -0.07 -0.01 -0.05 -0.09 -0.09 -0.05 6 8 0.00 0.00 0.00 0.02 0.06 0.00 0.03 0.05 0.01 7 8 0.00 0.00 0.00 -0.02 0.06 0.00 0.03 -0.05 0.01 8 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.02 0.02 -0.03 9 6 0.00 0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 -0.03 10 6 -0.03 -0.06 -0.07 0.02 0.00 -0.04 0.01 -0.03 0.01 11 6 0.01 -0.11 0.14 -0.03 0.01 0.06 0.01 -0.02 0.01 12 6 0.01 0.11 0.14 0.03 0.01 -0.06 0.01 0.02 0.01 13 6 -0.03 0.06 -0.07 -0.02 0.00 0.04 0.01 0.03 0.01 14 1 -0.07 -0.05 -0.51 0.15 0.00 -0.21 0.46 -0.04 -0.07 15 1 0.01 -0.09 0.13 0.04 0.06 0.17 0.00 -0.03 -0.01 16 1 0.01 0.09 0.13 -0.04 0.06 -0.17 0.00 0.03 -0.01 17 1 -0.07 0.05 -0.51 -0.15 0.00 0.21 0.46 0.04 -0.07 18 1 -0.10 0.17 -0.08 -0.05 0.09 -0.11 -0.06 -0.01 0.01 19 1 -0.10 -0.17 -0.08 0.05 0.09 0.11 -0.06 0.01 0.01 20 1 -0.02 0.21 0.08 -0.03 0.10 -0.03 0.00 -0.03 0.06 21 1 -0.02 -0.21 0.08 0.03 0.10 0.03 0.00 0.03 0.06 22 1 0.21 -0.14 -0.07 -0.49 -0.28 -0.12 -0.42 -0.24 -0.10 23 1 0.21 0.14 -0.07 0.49 -0.28 0.12 -0.42 0.24 -0.10 28 29 30 A A A Frequencies -- 1121.7341 1124.7320 1131.8791 Red. masses -- 1.3919 1.1540 1.1917 Frc consts -- 1.0319 0.8601 0.8995 IR Inten -- 4.0210 2.3686 0.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 2 8 0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 3 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 0.00 0.03 0.04 0.00 0.01 0.02 0.02 5 6 -0.02 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.02 -0.02 6 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.07 -0.02 0.03 0.02 0.01 0.02 -0.02 -0.03 0.00 9 6 0.07 0.02 0.03 0.02 -0.01 0.02 0.02 -0.03 0.00 10 6 -0.01 0.07 0.01 -0.03 0.01 0.00 -0.05 0.02 -0.01 11 6 -0.02 -0.04 -0.04 -0.03 0.03 -0.01 0.05 0.00 0.01 12 6 -0.02 0.04 -0.04 -0.03 -0.03 -0.01 -0.05 0.00 -0.01 13 6 -0.01 -0.07 0.01 -0.03 -0.01 0.00 0.05 0.02 0.01 14 1 -0.28 0.07 -0.34 0.28 0.01 0.08 -0.52 0.03 -0.13 15 1 -0.01 0.06 0.04 0.00 0.36 0.26 -0.05 0.15 -0.03 16 1 -0.01 -0.06 0.04 0.00 -0.36 0.26 0.05 0.15 0.03 17 1 -0.28 -0.07 -0.34 0.27 -0.01 0.08 0.53 0.03 0.13 18 1 0.17 -0.12 0.09 -0.08 0.16 -0.04 0.15 -0.25 0.09 19 1 0.17 0.12 0.09 -0.08 -0.16 -0.04 -0.15 -0.25 -0.09 20 1 -0.01 0.19 -0.19 -0.03 0.31 -0.27 0.04 -0.10 -0.08 21 1 -0.01 -0.19 -0.19 -0.03 -0.31 -0.27 -0.04 -0.10 0.08 22 1 -0.36 0.13 0.06 0.09 0.01 0.01 -0.22 0.12 0.03 23 1 -0.36 -0.13 0.06 0.09 -0.01 0.01 0.22 0.12 -0.03 31 32 33 A A A Frequencies -- 1148.8132 1154.7947 1167.2549 Red. masses -- 1.1678 1.1614 1.1188 Frc consts -- 0.9081 0.9125 0.8981 IR Inten -- 0.5508 2.3715 1.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 8 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.02 0.02 5 6 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 -0.02 0.02 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.03 -0.01 0.02 9 6 -0.04 -0.01 -0.03 0.00 -0.01 0.00 0.03 0.01 0.02 10 6 0.01 -0.03 0.02 0.01 0.01 -0.05 -0.01 0.05 -0.01 11 6 0.01 -0.04 -0.01 -0.02 0.02 0.03 0.01 0.01 -0.01 12 6 0.01 0.04 -0.01 0.02 0.02 -0.03 0.01 -0.01 -0.01 13 6 0.01 0.03 0.02 -0.01 0.01 0.05 -0.01 -0.05 -0.01 14 1 0.31 -0.04 -0.17 0.01 0.01 -0.56 0.00 0.05 -0.03 15 1 0.01 -0.02 0.00 0.01 0.01 0.05 -0.02 -0.14 -0.16 16 1 0.01 0.02 0.00 -0.01 0.01 -0.05 -0.02 0.14 -0.16 17 1 0.31 0.04 -0.17 -0.01 0.01 0.56 0.00 -0.05 -0.03 18 1 0.02 -0.12 0.03 0.07 -0.11 0.03 -0.30 0.52 -0.15 19 1 0.02 0.12 0.03 -0.07 -0.11 -0.03 -0.30 -0.52 -0.15 20 1 0.00 -0.01 0.04 -0.03 0.23 -0.11 0.01 -0.08 0.05 21 1 0.00 0.01 0.04 0.03 0.23 0.10 0.01 0.08 0.05 22 1 0.01 0.55 0.23 0.29 -0.10 -0.03 -0.15 0.17 0.09 23 1 0.01 -0.55 0.23 -0.29 -0.10 0.03 -0.15 -0.17 0.09 34 35 36 A A A Frequencies -- 1171.5904 1218.8016 1241.5254 Red. masses -- 1.1813 1.1806 2.2738 Frc consts -- 0.9554 1.0333 2.0650 IR Inten -- 0.1832 1.2661 0.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 2 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 4 6 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.15 -0.13 0.01 5 6 0.00 0.00 0.01 -0.04 0.03 0.01 0.14 0.13 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 8 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 0.01 -0.02 9 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.02 10 6 0.01 0.00 -0.01 0.00 0.01 -0.04 0.06 -0.04 -0.01 11 6 0.09 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 12 6 -0.09 0.00 0.00 0.00 0.06 0.02 -0.01 0.04 0.01 13 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.01 14 1 0.19 -0.01 -0.12 0.10 -0.01 0.33 0.03 -0.04 0.07 15 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 0.04 0.04 0.13 16 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 0.04 -0.04 0.13 17 1 -0.19 -0.01 0.12 0.09 0.01 0.33 0.03 0.04 0.07 18 1 -0.04 0.06 -0.02 0.04 -0.03 -0.01 -0.10 0.06 -0.09 19 1 0.04 0.06 0.02 0.04 0.03 -0.01 -0.10 -0.06 -0.09 20 1 0.05 -0.41 0.09 0.00 0.38 -0.25 -0.02 0.09 -0.02 21 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 -0.01 -0.09 -0.02 22 1 0.13 -0.11 -0.04 0.02 0.02 0.01 -0.60 -0.12 -0.06 23 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 -0.61 0.12 -0.06 37 38 39 A A A Frequencies -- 1256.3277 1285.2879 1302.4552 Red. masses -- 1.9841 1.5842 2.7848 Frc consts -- 1.8451 1.5419 2.7834 IR Inten -- 131.4407 64.2006 178.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.05 0.03 -0.04 0.01 0.11 -0.10 0.06 2 8 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.18 0.00 3 6 -0.04 -0.07 -0.05 -0.03 -0.04 -0.01 -0.11 -0.10 -0.06 4 6 -0.09 0.02 -0.01 0.00 0.10 -0.07 0.03 -0.08 0.11 5 6 0.09 0.02 0.01 -0.01 0.10 0.07 -0.02 -0.09 -0.11 6 8 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 7 8 0.01 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 8 6 -0.02 0.04 0.01 -0.03 -0.03 -0.02 -0.01 -0.04 -0.02 9 6 0.02 0.04 -0.01 0.03 -0.03 0.02 0.01 -0.04 0.01 10 6 -0.08 -0.01 -0.01 0.04 -0.02 0.01 0.09 0.04 0.02 11 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.02 0.01 12 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 0.02 -0.01 13 6 0.08 -0.01 0.01 -0.04 -0.02 -0.01 -0.09 0.04 -0.01 14 1 0.38 -0.02 0.05 -0.36 -0.01 0.05 -0.10 0.04 -0.16 15 1 -0.03 -0.01 -0.06 0.01 0.01 0.04 0.03 -0.07 0.01 16 1 0.03 -0.01 0.06 -0.01 0.01 -0.04 -0.03 -0.07 -0.01 17 1 -0.39 -0.02 -0.05 0.36 -0.01 -0.05 0.10 0.04 0.16 18 1 0.17 -0.22 0.10 -0.14 0.22 -0.07 -0.20 0.30 -0.12 19 1 -0.17 -0.22 -0.10 0.14 0.22 0.07 0.20 0.30 0.12 20 1 0.01 0.02 -0.07 -0.01 0.02 0.03 0.00 -0.17 0.16 21 1 -0.01 0.02 0.07 0.01 0.02 -0.03 0.00 -0.17 -0.15 22 1 -0.43 -0.16 -0.04 0.01 -0.49 -0.16 -0.09 0.41 0.11 23 1 0.43 -0.16 0.04 -0.01 -0.49 0.17 0.10 0.41 -0.11 40 41 42 A A A Frequencies -- 1304.3139 1315.9962 1339.6016 Red. masses -- 6.6259 2.2261 2.6891 Frc consts -- 6.6414 2.2714 2.8432 IR Inten -- 5.8422 10.6322 2.6450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.02 2 8 -0.07 0.00 -0.04 0.00 -0.03 0.00 -0.06 0.00 -0.03 3 6 0.01 0.02 0.02 0.02 0.02 0.01 0.03 0.01 0.02 4 6 0.17 0.18 -0.09 0.02 0.00 -0.07 0.07 0.21 -0.01 5 6 0.17 -0.17 -0.08 -0.02 0.00 0.07 0.07 -0.21 -0.01 6 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.00 -0.04 -0.04 -0.03 0.01 -0.01 0.01 0.01 9 6 -0.02 0.00 -0.04 0.04 -0.03 -0.01 -0.01 -0.01 0.01 10 6 -0.10 -0.01 0.30 -0.07 0.01 0.19 0.00 -0.08 -0.10 11 6 0.01 -0.25 -0.16 0.01 0.03 -0.06 0.00 0.05 0.06 12 6 0.01 0.25 -0.16 -0.01 0.03 0.06 0.00 -0.05 0.06 13 6 -0.09 0.01 0.30 0.07 0.01 -0.19 0.00 0.08 -0.10 14 1 -0.12 -0.01 0.15 0.10 0.01 -0.50 -0.34 -0.06 0.32 15 1 -0.02 -0.25 -0.18 -0.02 -0.17 -0.20 0.03 -0.05 0.03 16 1 -0.02 0.25 -0.18 0.02 -0.17 0.20 0.03 0.05 0.03 17 1 -0.12 0.01 0.14 -0.10 0.01 0.50 -0.34 0.06 0.32 18 1 -0.12 0.04 0.11 -0.11 0.16 -0.02 0.08 -0.12 0.00 19 1 -0.13 -0.05 0.10 0.11 0.16 0.02 0.08 0.12 0.00 20 1 -0.02 0.07 0.03 0.02 -0.11 0.09 -0.03 0.03 0.06 21 1 -0.02 -0.07 0.03 -0.02 -0.11 -0.09 -0.03 -0.03 0.06 22 1 0.17 -0.22 -0.08 -0.22 0.01 0.05 -0.31 0.24 0.16 23 1 0.17 0.20 -0.08 0.22 0.01 -0.05 -0.31 -0.24 0.16 43 44 45 A A A Frequencies -- 1354.6633 1362.5898 1390.3333 Red. masses -- 2.7606 3.2989 1.9408 Frc consts -- 2.9848 3.6087 2.2104 IR Inten -- 3.0986 63.9936 23.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.09 -0.06 0.02 0.03 -0.02 0.01 2 8 0.01 0.00 0.01 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 -0.09 -0.06 -0.02 -0.03 -0.02 -0.01 4 6 -0.11 0.03 0.02 0.21 0.01 -0.01 0.12 0.02 -0.01 5 6 -0.11 -0.03 0.02 -0.21 0.01 0.01 -0.12 0.02 0.01 6 8 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.00 7 8 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 8 6 -0.06 -0.01 -0.02 0.10 0.05 0.05 0.00 0.01 -0.01 9 6 -0.06 0.01 -0.02 -0.10 0.05 -0.05 0.00 0.01 0.01 10 6 0.20 0.03 -0.01 -0.02 -0.02 0.10 -0.07 -0.04 -0.04 11 6 -0.03 -0.13 -0.05 0.00 -0.07 -0.13 0.02 0.10 0.07 12 6 -0.03 0.13 -0.05 0.00 -0.07 0.13 -0.02 0.10 -0.07 13 6 0.20 -0.03 -0.01 0.02 -0.02 -0.10 0.08 -0.04 0.04 14 1 -0.31 0.03 0.23 0.06 -0.01 0.03 0.07 -0.04 0.01 15 1 0.10 0.22 0.36 0.02 0.29 0.18 0.15 -0.43 -0.06 16 1 0.10 -0.22 0.36 -0.02 0.29 -0.18 -0.15 -0.42 0.06 17 1 -0.31 -0.03 0.23 -0.06 -0.01 -0.03 -0.07 -0.04 -0.01 18 1 -0.14 0.17 -0.11 0.14 -0.29 0.07 0.06 -0.09 0.03 19 1 -0.14 -0.17 -0.11 -0.14 -0.29 -0.07 -0.07 -0.09 -0.03 20 1 -0.03 0.00 0.06 0.01 0.29 -0.21 0.18 -0.38 -0.06 21 1 -0.03 0.00 0.06 -0.01 0.30 0.21 -0.17 -0.38 0.05 22 1 0.12 0.06 0.04 0.18 0.00 -0.01 0.22 -0.08 -0.04 23 1 0.12 -0.06 0.04 -0.18 0.01 0.01 -0.22 -0.08 0.04 46 47 48 A A A Frequencies -- 1391.5234 1404.2501 1417.5584 Red. masses -- 2.2332 1.5565 1.2163 Frc consts -- 2.5477 1.8083 1.4401 IR Inten -- 5.3208 0.0539 13.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.03 -0.02 0.01 0.00 0.03 -0.02 0.01 2 8 -0.05 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.05 0.03 0.03 0.02 0.01 0.00 0.03 0.02 0.01 4 6 -0.03 0.02 -0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 5 6 -0.03 -0.02 -0.02 0.07 0.00 0.00 -0.02 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.01 -0.04 0.05 0.03 0.03 0.00 0.00 0.00 9 6 -0.07 -0.01 -0.04 -0.05 0.03 -0.03 0.00 0.00 0.00 10 6 0.11 -0.06 0.10 0.08 -0.02 0.03 0.00 0.00 0.02 11 6 -0.01 0.12 0.03 -0.02 0.04 -0.07 0.00 0.06 -0.05 12 6 -0.01 -0.12 0.03 0.02 0.04 0.07 0.00 -0.06 -0.05 13 6 0.11 0.06 0.10 -0.08 -0.02 -0.03 0.00 0.00 0.02 14 1 -0.18 -0.04 -0.31 -0.08 -0.02 -0.06 0.01 0.00 -0.08 15 1 -0.11 -0.09 -0.24 0.33 -0.17 0.33 0.32 -0.29 0.23 16 1 -0.11 0.09 -0.24 -0.33 -0.17 -0.33 0.32 0.29 0.23 17 1 -0.18 0.04 -0.31 0.08 -0.02 0.06 0.01 0.00 -0.08 18 1 -0.11 0.05 -0.04 0.03 -0.09 0.02 0.00 0.01 0.00 19 1 -0.11 -0.05 -0.04 -0.03 -0.09 -0.02 0.00 -0.01 0.00 20 1 0.10 0.19 -0.41 0.27 -0.21 -0.29 -0.29 0.28 0.29 21 1 0.10 -0.19 -0.41 -0.27 -0.21 0.29 -0.29 -0.28 0.28 22 1 0.06 -0.03 -0.02 -0.11 0.00 0.01 0.01 -0.03 -0.01 23 1 0.06 0.03 -0.03 0.11 0.00 -0.01 0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 1418.8211 1419.4080 1812.2546 Red. masses -- 2.1950 6.8544 8.4137 Frc consts -- 2.6034 8.1364 16.2809 IR Inten -- 2.2875 135.9260 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.32 -0.21 0.15 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.26 0.00 -0.12 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.32 0.21 0.15 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 -0.12 -0.05 -0.04 -0.01 -0.01 0.00 5 6 0.02 0.02 0.01 -0.12 0.05 -0.04 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 0.13 0.07 0.07 0.05 -0.01 0.02 0.05 0.58 0.03 9 6 -0.13 0.07 -0.07 0.06 0.01 0.02 0.05 -0.57 0.03 10 6 0.11 -0.06 0.06 -0.08 0.06 -0.06 -0.01 0.05 -0.01 11 6 -0.01 0.03 0.08 0.01 -0.08 0.01 0.00 -0.01 -0.01 12 6 0.01 0.03 -0.08 0.01 0.08 0.02 0.00 0.01 -0.01 13 6 -0.11 -0.07 -0.06 -0.07 -0.06 -0.05 -0.01 -0.05 0.00 14 1 -0.10 -0.05 -0.08 0.18 0.04 0.08 -0.19 0.01 -0.10 15 1 -0.19 -0.04 -0.26 -0.12 0.19 -0.03 0.00 0.01 0.01 16 1 0.18 -0.05 0.26 -0.14 -0.19 -0.05 0.00 -0.01 0.01 17 1 0.11 -0.05 0.08 0.17 -0.04 0.07 -0.19 -0.01 -0.10 18 1 0.12 -0.28 0.06 0.06 0.00 0.04 -0.28 -0.13 -0.14 19 1 -0.11 -0.28 -0.06 0.07 0.02 0.04 -0.28 0.13 -0.14 20 1 -0.18 -0.12 0.42 0.12 -0.25 0.02 -0.01 -0.01 0.02 21 1 0.19 -0.11 -0.42 0.11 0.26 0.05 -0.01 0.01 0.02 22 1 -0.04 -0.05 -0.01 -0.14 -0.20 -0.11 0.00 -0.01 0.00 23 1 0.04 -0.04 0.01 -0.14 0.21 -0.11 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2096.2335 2172.8665 3022.2463 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1622 36.2825 5.8662 IR Inten -- 552.7518 100.7092 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.48 0.14 0.26 0.53 0.12 0.00 0.00 0.00 2 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.30 0.48 -0.14 0.26 -0.53 0.12 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 6 8 -0.17 -0.34 -0.08 -0.16 -0.32 -0.07 0.00 0.00 0.00 7 8 0.17 -0.34 0.08 -0.16 0.32 -0.07 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.19 0.24 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 0.19 -0.24 22 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 23 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 3044.4917 3056.6869 3064.5495 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9897 5.9034 5.9355 IR Inten -- 9.4148 9.6499 55.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 15 1 -0.32 -0.16 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.32 0.16 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.46 -0.21 -0.25 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 -0.46 0.20 -0.25 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.00 -0.01 0.02 0.02 -0.25 0.66 -0.02 0.25 -0.65 23 1 0.00 0.01 0.02 -0.02 -0.25 -0.65 -0.02 -0.26 -0.66 58 59 60 A A A Frequencies -- 3085.3013 3086.4911 3102.6380 Red. masses -- 1.0737 1.0744 1.0483 Frc consts -- 6.0220 6.0307 5.9458 IR Inten -- 34.5576 1.4080 5.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 13 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 14 1 0.02 0.66 0.01 0.02 0.73 0.01 0.00 0.08 0.00 15 1 -0.02 -0.01 0.01 -0.05 -0.02 0.03 0.44 0.19 -0.29 16 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 0.43 -0.18 -0.28 17 1 -0.02 0.74 -0.01 0.02 -0.66 0.01 0.00 -0.08 0.00 18 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 20 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.37 -0.14 -0.17 21 1 0.02 -0.01 0.01 0.05 -0.02 0.02 -0.37 0.14 -0.17 22 1 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 0.00 0.01 23 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3105.0555 3223.1651 3235.3837 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9724 6.5972 6.7310 IR Inten -- 3.4714 45.5323 37.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 9 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 0.42 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.51 0.42 0.25 0.51 0.42 0.25 19 1 0.00 0.00 0.00 -0.51 0.42 -0.25 0.51 -0.42 0.25 20 1 0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.336911998.160322676.06609 X 0.99999 -0.00002 -0.00423 Y 0.00002 1.00000 0.00000 Z 0.00423 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29620 0.90320 0.67440 Zero-point vibrational energy 503073.2 (Joules/Mol) 120.23738 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.78 213.94 242.97 281.84 384.54 (Kelvin) 494.01 556.03 582.52 649.03 725.64 842.67 905.67 937.59 939.19 996.00 1055.42 1158.38 1188.89 1228.17 1382.64 1398.04 1429.87 1468.79 1480.47 1491.88 1558.65 1564.02 1613.92 1618.24 1628.52 1652.88 1661.49 1679.42 1685.66 1753.58 1786.28 1807.57 1849.24 1873.94 1876.61 1893.42 1927.39 1949.06 1960.46 2000.38 2002.09 2020.40 2039.55 2041.36 2042.21 2607.43 3016.01 3126.27 4348.33 4380.34 4397.89 4409.20 4439.05 4440.77 4464.00 4467.48 4637.41 4654.99 Zero-point correction= 0.191610 (Hartree/Particle) Thermal correction to Energy= 0.200588 Thermal correction to Enthalpy= 0.201533 Thermal correction to Gibbs Free Energy= 0.157024 Sum of electronic and zero-point Energies= 0.031701 Sum of electronic and thermal Energies= 0.040679 Sum of electronic and thermal Enthalpies= 0.041623 Sum of electronic and thermal Free Energies= -0.002885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.871 36.457 93.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.094 30.495 21.849 Vibration 1 0.598 1.968 4.133 Vibration 2 0.618 1.904 2.689 Vibration 3 0.625 1.881 2.448 Vibration 4 0.636 1.846 2.171 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.358 0.792 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594225D-72 -72.226049 -166.306625 Total V=0 0.809946D+16 15.908456 36.630574 Vib (Bot) 0.651407D-86 -86.186147 -198.450938 Vib (Bot) 1 0.291520D+01 0.464668 1.069937 Vib (Bot) 2 0.136416D+01 0.134866 0.310539 Vib (Bot) 3 0.119381D+01 0.076935 0.177150 Vib (Bot) 4 0.101947D+01 0.008373 0.019280 Vib (Bot) 5 0.724110D+00 -0.140195 -0.322811 Vib (Bot) 6 0.539648D+00 -0.267890 -0.616839 Vib (Bot) 7 0.465721D+00 -0.331874 -0.764169 Vib (Bot) 8 0.438657D+00 -0.357875 -0.824038 Vib (Bot) 9 0.379812D+00 -0.420432 -0.968080 Vib (Bot) 10 0.324613D+00 -0.488635 -1.125123 Vib (Bot) 11 0.258694D+00 -0.587214 -1.352111 Vib (V=0) 0.887888D+02 1.948358 4.486261 Vib (V=0) 1 0.345777D+01 0.538795 1.240622 Vib (V=0) 2 0.195291D+01 0.290681 0.669318 Vib (V=0) 3 0.179429D+01 0.253892 0.584608 Vib (V=0) 4 0.163548D+01 0.213645 0.491936 Vib (V=0) 5 0.137996D+01 0.139868 0.322057 Vib (V=0) 6 0.123568D+01 0.091905 0.211618 Vib (V=0) 7 0.118330D+01 0.073094 0.168305 Vib (V=0) 8 0.116515D+01 0.066381 0.152847 Vib (V=0) 9 0.112790D+01 0.052270 0.120356 Vib (V=0) 10 0.109613D+01 0.039863 0.091788 Vib (V=0) 11 0.106296D+01 0.026516 0.061056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976747D+06 5.989782 13.791983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032155 0.000004030 -0.000000715 2 8 0.000026981 0.000002090 -0.000004117 3 6 -0.000019244 -0.000019974 -0.000011656 4 6 -0.000038004 -0.000044722 0.000009465 5 6 0.000058372 0.000009921 0.000032248 6 8 0.000011258 0.000010927 -0.000002985 7 8 0.000005300 -0.000007464 0.000003210 8 6 -0.000001515 0.000001905 -0.000001631 9 6 0.000002799 -0.000011557 0.000007794 10 6 -0.000003647 -0.000005421 0.000012899 11 6 -0.000001462 0.000034479 -0.000020240 12 6 -0.000008154 -0.000046909 -0.000026870 13 6 -0.000016345 0.000024816 -0.000001698 14 1 0.000020888 0.000015416 -0.000002606 15 1 0.000005333 -0.000003047 -0.000000787 16 1 0.000001135 0.000012008 0.000016091 17 1 -0.000009677 0.000000441 -0.000003611 18 1 -0.000003895 0.000002553 -0.000004405 19 1 -0.000002102 0.000001463 -0.000001749 20 1 0.000005865 0.000013861 -0.000000526 21 1 0.000005199 -0.000012530 0.000009795 22 1 -0.000009369 0.000001310 -0.000010190 23 1 0.000002440 0.000016404 0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058372 RMS 0.000016720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022843 RMS 0.000005286 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00400 0.00580 0.01090 0.01102 Eigenvalues --- 0.01284 0.01465 0.02252 0.02335 0.02510 Eigenvalues --- 0.02523 0.02873 0.02881 0.03276 0.03318 Eigenvalues --- 0.03510 0.03726 0.03925 0.03963 0.04136 Eigenvalues --- 0.04189 0.04707 0.04863 0.05363 0.05857 Eigenvalues --- 0.06284 0.06879 0.07831 0.08194 0.08944 Eigenvalues --- 0.10331 0.10353 0.10734 0.12416 0.13741 Eigenvalues --- 0.13994 0.16414 0.16679 0.18393 0.19864 Eigenvalues --- 0.20660 0.23259 0.26669 0.26889 0.29250 Eigenvalues --- 0.30361 0.30579 0.31409 0.31647 0.32194 Eigenvalues --- 0.33257 0.34372 0.34921 0.35278 0.37119 Eigenvalues --- 0.38506 0.40980 0.41893 0.46945 0.57700 Eigenvalues --- 0.68920 1.18744 1.19638 Angle between quadratic step and forces= 72.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054669 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64277 -0.00002 0.00000 -0.00005 -0.00005 2.64272 R2 2.85521 0.00001 0.00000 0.00006 0.00006 2.85527 R3 2.30526 -0.00002 0.00000 -0.00001 -0.00001 2.30525 R4 2.64276 -0.00002 0.00000 -0.00004 -0.00004 2.64272 R5 2.85527 0.00000 0.00000 0.00000 0.00000 2.85527 R6 2.30525 -0.00001 0.00000 0.00000 0.00000 2.30525 R7 2.92784 -0.00002 0.00000 -0.00008 -0.00008 2.92776 R8 2.90280 0.00000 0.00000 0.00002 0.00002 2.90282 R9 4.14200 0.00001 0.00000 0.00016 0.00016 4.14216 R10 2.11830 0.00001 0.00000 0.00004 0.00004 2.11834 R11 2.90289 -0.00002 0.00000 -0.00007 -0.00007 2.90282 R12 4.14231 -0.00001 0.00000 -0.00014 -0.00014 4.14216 R13 2.11833 0.00000 0.00000 0.00002 0.00002 2.11834 R14 2.53994 -0.00001 0.00000 -0.00001 -0.00001 2.53992 R15 2.84287 0.00000 0.00000 -0.00001 -0.00001 2.84286 R16 2.06573 0.00000 0.00000 -0.00001 -0.00001 2.06572 R17 2.84282 0.00000 0.00000 0.00004 0.00004 2.84286 R18 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R19 2.90102 -0.00001 0.00000 -0.00009 -0.00009 2.90093 R20 2.11294 0.00001 0.00000 0.00004 0.00004 2.11298 R21 4.11038 -0.00001 0.00000 -0.00012 -0.00012 4.11026 R22 2.88249 0.00001 0.00000 0.00010 0.00010 2.88260 R23 2.11491 0.00001 0.00000 0.00001 0.00001 2.11493 R24 2.11780 -0.00001 0.00000 -0.00004 -0.00004 2.11776 R25 2.90099 -0.00001 0.00000 -0.00006 -0.00006 2.90093 R26 2.11491 0.00001 0.00000 0.00002 0.00002 2.11493 R27 2.11779 -0.00001 0.00000 -0.00003 -0.00003 2.11776 R28 4.11007 0.00000 0.00000 0.00019 0.00019 4.11026 R29 2.11297 0.00001 0.00000 0.00001 0.00001 2.11298 R30 4.36026 0.00000 0.00000 -0.00029 -0.00029 4.35997 A1 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93841 A2 2.01931 0.00001 0.00000 0.00006 0.00006 2.01936 A3 2.32531 0.00000 0.00000 -0.00005 -0.00005 2.32526 A4 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A5 1.93841 0.00000 0.00000 0.00000 0.00000 1.93841 A6 2.01935 0.00000 0.00000 0.00001 0.00001 2.01936 A7 2.32527 0.00000 0.00000 -0.00001 -0.00001 2.32526 A8 1.81706 0.00000 0.00000 0.00001 0.00001 1.81707 A9 1.97533 0.00001 0.00000 0.00020 0.00020 1.97553 A10 1.73648 0.00001 0.00000 0.00045 0.00045 1.73693 A11 1.90070 0.00000 0.00000 -0.00015 -0.00015 1.90056 A12 1.91251 0.00000 0.00000 0.00003 0.00003 1.91254 A13 2.41100 0.00000 0.00000 -0.00001 -0.00001 2.41099 A14 1.94208 0.00001 0.00000 0.00010 0.00010 1.94219 A15 1.91481 -0.00001 0.00000 -0.00018 -0.00018 1.91463 A16 1.61601 -0.00001 0.00000 -0.00045 -0.00045 1.61555 A17 1.81708 0.00000 0.00000 -0.00001 -0.00001 1.81707 A18 1.97558 0.00000 0.00000 -0.00005 -0.00005 1.97553 A19 1.73723 0.00000 0.00000 -0.00030 -0.00030 1.73693 A20 1.90067 -0.00001 0.00000 -0.00011 -0.00011 1.90056 A21 1.91252 0.00000 0.00000 0.00001 0.00001 1.91254 A22 2.41094 0.00001 0.00000 0.00006 0.00006 2.41099 A23 1.94218 0.00000 0.00000 0.00001 0.00001 1.94219 A24 1.91450 0.00000 0.00000 0.00014 0.00014 1.91463 A25 1.61526 0.00000 0.00000 0.00030 0.00030 1.61555 A26 1.99374 0.00000 0.00000 -0.00004 -0.00004 1.99370 A27 2.20091 0.00000 0.00000 0.00002 0.00002 2.20093 A28 2.08847 0.00000 0.00000 0.00002 0.00002 2.08849 A29 1.99365 0.00000 0.00000 0.00005 0.00005 1.99370 A30 2.20090 0.00000 0.00000 0.00003 0.00003 2.20093 A31 2.08857 0.00000 0.00000 -0.00007 -0.00007 2.08849 A32 1.86122 -0.00001 0.00000 0.00009 0.00009 1.86130 A33 1.89649 0.00000 0.00000 -0.00002 -0.00002 1.89647 A34 1.87585 0.00000 0.00000 -0.00011 -0.00011 1.87575 A35 1.96612 0.00000 0.00000 -0.00020 -0.00020 1.96592 A36 1.93520 0.00000 0.00000 0.00015 0.00015 1.93535 A37 1.92110 0.00000 0.00000 -0.00006 -0.00006 1.92104 A38 1.90340 0.00000 0.00000 -0.00004 -0.00004 1.90336 A39 1.90777 0.00001 0.00000 0.00020 0.00020 1.90797 A40 1.92576 0.00000 0.00000 -0.00006 -0.00006 1.92569 A41 1.92716 0.00000 0.00000 -0.00007 -0.00007 1.92709 A42 1.87797 0.00000 0.00000 0.00002 0.00002 1.87800 A43 1.92100 0.00000 0.00000 0.00004 0.00004 1.92104 A44 1.92586 -0.00001 0.00000 -0.00016 -0.00016 1.92569 A45 1.92721 0.00000 0.00000 -0.00012 -0.00012 1.92709 A46 1.90320 0.00001 0.00000 0.00016 0.00016 1.90336 A47 1.90794 0.00000 0.00000 0.00003 0.00003 1.90797 A48 1.87794 0.00000 0.00000 0.00005 0.00005 1.87800 A49 1.86146 0.00000 0.00000 -0.00015 -0.00015 1.86130 A50 1.89643 0.00000 0.00000 0.00004 0.00004 1.89647 A51 1.87563 0.00000 0.00000 0.00012 0.00012 1.87575 A52 1.96584 0.00000 0.00000 0.00008 0.00008 1.96592 A53 1.93538 0.00000 0.00000 -0.00002 -0.00002 1.93535 A54 1.21439 0.00000 0.00000 0.00011 0.00011 1.21450 A55 1.21442 0.00000 0.00000 0.00008 0.00008 1.21450 D1 -0.02275 0.00000 0.00000 0.00008 0.00008 -0.02266 D2 3.13468 0.00000 0.00000 0.00012 0.00012 3.13480 D3 0.01389 0.00000 0.00000 -0.00043 -0.00043 0.01346 D4 2.08948 0.00000 0.00000 -0.00044 -0.00044 2.08903 D5 2.54767 0.00000 0.00000 -0.00057 -0.00057 2.54710 D6 -2.05937 0.00000 0.00000 -0.00038 -0.00038 -2.05976 D7 3.13590 0.00000 0.00000 -0.00047 -0.00047 3.13543 D8 -1.07170 0.00000 0.00000 -0.00049 -0.00049 -1.07219 D9 -0.61351 0.00000 0.00000 -0.00061 -0.00061 -0.61412 D10 1.06263 0.00000 0.00000 -0.00042 -0.00042 1.06221 D11 0.02234 0.00000 0.00000 0.00032 0.00032 0.02266 D12 -3.13510 0.00000 0.00000 0.00030 0.00030 -3.13480 D13 -0.01290 0.00000 0.00000 -0.00057 -0.00057 -0.01346 D14 -2.08832 0.00000 0.00000 -0.00071 -0.00071 -2.08903 D15 -2.54623 0.00000 0.00000 -0.00087 -0.00087 -2.54710 D16 2.06027 0.00000 0.00000 -0.00051 -0.00051 2.05976 D17 -3.13488 0.00000 0.00000 -0.00054 -0.00054 -3.13543 D18 1.07288 0.00000 0.00000 -0.00069 -0.00069 1.07219 D19 0.61497 0.00000 0.00000 -0.00084 -0.00084 0.61412 D20 -1.06172 0.00000 0.00000 -0.00049 -0.00049 -1.06221 D21 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D22 -2.11869 0.00000 0.00000 0.00063 0.00063 -2.11806 D23 -2.13765 0.00000 0.00000 0.00107 0.00107 -2.13658 D24 2.04410 -0.00001 0.00000 0.00044 0.00044 2.04454 D25 2.11724 0.00001 0.00000 0.00082 0.00082 2.11806 D26 -0.00088 0.00000 0.00000 0.00088 0.00088 0.00000 D27 -0.01984 0.00000 0.00000 0.00133 0.00133 -0.01851 D28 -2.12127 0.00000 0.00000 0.00070 0.00070 -2.12058 D29 2.13519 0.00001 0.00000 0.00139 0.00139 2.13658 D30 0.01707 0.00001 0.00000 0.00144 0.00144 0.01851 D31 -0.00189 0.00001 0.00000 0.00189 0.00189 0.00000 D32 -2.10332 0.00000 0.00000 0.00126 0.00126 -2.10206 D33 -2.04523 0.00000 0.00000 0.00069 0.00069 -2.04454 D34 2.11983 0.00000 0.00000 0.00075 0.00075 2.12058 D35 2.10087 0.00000 0.00000 0.00119 0.00119 2.10206 D36 -0.00056 -0.00001 0.00000 0.00056 0.00056 0.00000 D37 2.99530 0.00000 0.00000 -0.00050 -0.00050 2.99480 D38 0.97801 0.00000 0.00000 -0.00041 -0.00041 0.97760 D39 0.97587 0.00000 0.00000 -0.00065 -0.00065 0.97522 D40 -1.04142 0.00000 0.00000 -0.00056 -0.00056 -1.04198 D41 -1.16117 -0.00001 0.00000 -0.00068 -0.00068 -1.16185 D42 3.10473 -0.00001 0.00000 -0.00059 -0.00059 3.10413 D43 -2.99418 0.00000 0.00000 -0.00063 -0.00063 -2.99480 D44 -0.97706 0.00000 0.00000 -0.00054 -0.00054 -0.97760 D45 -0.97456 0.00000 0.00000 -0.00066 -0.00066 -0.97522 D46 1.04256 0.00000 0.00000 -0.00058 -0.00058 1.04198 D47 1.16241 0.00000 0.00000 -0.00055 -0.00055 1.16185 D48 -3.10366 0.00000 0.00000 -0.00047 -0.00047 -3.10413 D49 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D50 3.12849 0.00000 0.00000 0.00028 0.00028 3.12877 D51 -3.12884 0.00000 0.00000 0.00007 0.00007 -3.12877 D52 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D53 1.02617 0.00000 0.00000 -0.00003 -0.00004 1.02614 D54 -1.00487 0.00000 0.00000 -0.00006 -0.00006 -1.00494 D55 -3.14157 0.00000 0.00000 -0.00017 -0.00017 3.14145 D56 -2.12754 0.00000 0.00000 0.00016 0.00016 -2.12738 D57 2.12460 0.00000 0.00000 0.00013 0.00013 2.12473 D58 -0.01210 0.00000 0.00000 0.00003 0.00003 -0.01207 D59 -1.02611 0.00000 0.00000 -0.00003 -0.00003 -1.02614 D60 1.00499 0.00000 0.00000 -0.00006 -0.00006 1.00494 D61 -3.14138 0.00000 0.00000 -0.00007 -0.00007 -3.14145 D62 2.12740 0.00000 0.00000 -0.00002 -0.00002 2.12738 D63 -2.12468 0.00000 0.00000 -0.00005 -0.00005 -2.12473 D64 0.01213 0.00000 0.00000 -0.00006 -0.00006 0.01207 D65 1.04773 -0.00001 0.00000 -0.00047 -0.00047 1.04726 D66 -3.12051 -0.00001 0.00000 -0.00060 -0.00060 -3.12111 D67 -1.07175 0.00000 0.00000 -0.00048 -0.00048 -1.07222 D68 -0.96006 0.00000 0.00000 -0.00050 -0.00050 -0.96057 D69 1.15488 0.00000 0.00000 -0.00064 -0.00064 1.15424 D70 -3.07954 0.00000 0.00000 -0.00051 -0.00051 -3.08005 D71 -3.11591 0.00000 0.00000 -0.00028 -0.00028 -3.11619 D72 -1.00096 0.00000 0.00000 -0.00041 -0.00041 -1.00138 D73 1.04781 0.00000 0.00000 -0.00029 -0.00029 1.04752 D74 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D75 2.10051 0.00000 0.00000 0.00088 0.00088 2.10139 D76 -2.10880 0.00000 0.00000 0.00077 0.00077 -2.10803 D77 -2.10227 0.00000 0.00000 0.00087 0.00087 -2.10139 D78 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D79 2.07287 0.00000 0.00000 0.00089 0.00089 2.07376 D80 2.10710 0.00000 0.00000 0.00093 0.00093 2.10803 D81 -2.07481 0.00001 0.00000 0.00105 0.00105 -2.07376 D82 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D83 2.11626 0.00000 0.00000 -0.00044 -0.00044 2.11582 D84 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D85 -2.10221 0.00000 0.00000 -0.00036 -0.00036 -2.10257 D86 -1.04685 0.00000 0.00000 -0.00041 -0.00041 -1.04726 D87 0.96108 0.00000 0.00000 -0.00051 -0.00051 0.96057 D88 3.11653 0.00000 0.00000 -0.00034 -0.00034 3.11619 D89 3.12146 0.00001 0.00000 -0.00034 -0.00034 3.12111 D90 -1.15381 0.00000 0.00000 -0.00044 -0.00044 -1.15424 D91 1.00165 0.00000 0.00000 -0.00027 -0.00027 1.00138 D92 1.07274 0.00000 0.00000 -0.00052 -0.00052 1.07222 D93 3.08066 0.00000 0.00000 -0.00061 -0.00061 3.08005 D94 -1.04707 0.00000 0.00000 -0.00044 -0.00044 -1.04752 D95 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D96 -2.11537 0.00000 0.00000 -0.00045 -0.00045 -2.11582 D97 2.10326 -0.00001 0.00000 -0.00069 -0.00069 2.10257 D98 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-6.780894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RAM1|ZDO|C10H10O3|MW1409|10-Nov-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||product opt||0 ,1|C,-2.4232444762,0.1474435669,0.9476265659|O,-3.2098300257,1.3033670 942,0.9778175398|C,-2.3852440695,2.4328645903,0.9858485006|C,-0.927115 2034,2.0411140053,0.9280508296|C,-0.9529142825,0.4922069142,0.90158102 55|O,-3.0343611396,-0.9083360145,0.9455642835|O,-2.9608832141,3.507884 9625,1.0189620524|C,1.2135785586,0.5402959029,2.0202609932|C,1.2354245 227,1.8839900736,2.0437750077|C,-0.123219016,2.5218064643,2.1455386939 |C,-0.7910470389,1.9835967084,3.4187344001|C,-0.8152432513,0.458662446 1,3.3925890585|C,-0.1650790196,-0.0563406973,2.1008056586|H,-0.0743651 168,3.6387222597,2.1628312069|H,-0.2230885966,2.3483533042,4.311429273 2|H,-0.2587634307,0.0455879831,4.2713513517|H,-0.1521304191,-1.1741929 714,2.0791987042|H,2.1277377601,2.5144015878,2.0077792982|H,2.08495013 82,-0.1171413137,1.9616700586|H,-1.8694893377,0.0832370991,3.452201100 7|H,-1.8329772262,2.3899742278,3.4907653849|H,-0.5163196018,0.09429545 58,-0.0511145134|H,-0.4764339437,2.4564629908,-0.0105212142||Version=I A32W-G09RevB.01|State=1-A|HF=-0.1599093|RMSD=7.227e-010|RMSF=1.672e-00 5|ZeroPoint=0.1916105|Thermal=0.2005885|Dipole=2.0601513,-0.0374871,0. 1820044|DipoleDeriv=1.0492735,-0.174239,0.0860924,0.1494756,2.0303243, 0.0756391,-0.000771,0.031296,0.31714,-0.7120157,-0.0166459,-0.0542775, -0.0174431,-1.7677495,-0.0244508,-0.007391,-0.0253344,-0.2437688,1.051 089,0.2038063,0.0910017,-0.1168163,2.0303332,-0.0217115,-0.005052,0.02 57229,0.3154392,-0.18426,-0.0416703,0.0257604,-0.011983,-0.1475455,0.0 189744,0.0050527,0.0220778,-0.157596,-0.182548,0.0420089,0.0265393,0.0 13027,-0.1480563,-0.0194446,0.0047139,-0.0217175,-0.1590155,-0.6785953 ,-0.3803178,-0.0548615,-0.2548208,-1.1588342,-0.0567919,-0.0054455,-0. 0152633,-0.3049819,-0.6580232,0.3652516,-0.0411089,0.2382221,-1.181019 1,0.0297101,0.0027083,-0.0133404,-0.3035053,-0.0585476,0.046448,-0.022 1039,0.0991284,-0.1384091,-0.0062374,-0.0245328,-0.0157103,-0.2506296, -0.0632849,-0.0481197,-0.0233795,-0.1006781,-0.1345089,0.0109591,-0.02 74031,0.0205021,-0.2496774,-0.0178722,-0.087821,0.0620683,0.0318243,-0 .0408774,0.0326554,0.1156036,0.0136739,0.1658521,-0.082226,0.0499234,- 0.0339949,0.0301802,-0.0387087,-0.0399943,-0.0427248,-0.0308752,-0.063 2678,-0.0848156,-0.0473212,-0.03428,-0.0272945,-0.038815,0.0418696,-0. 0427427,0.033042,-0.0607085,-0.0160465,0.0849202,0.0639331,-0.0365605, -0.0404939,-0.0418192,0.1138445,-0.0245672,0.1638822,0.0312272,-0.0002 441,-0.0052344,0.0159993,0.1352822,0.0014758,-0.0079592,0.0159061,0.02 80701,0.0496758,0.0003015,0.0172596,0.0066994,0.0347368,0.0216116,0.00 16613,0.020933,0.0546201,0.0494221,-0.0013412,0.0165175,-0.0071741,0.0 364754,-0.0227966,0.0007317,-0.0215835,0.0530555,0.0308055,0.0038037,- 0.0051626,-0.0123257,0.1361325,0.0024612,-0.0088999,-0.0118764,0.02758 82,0.1205831,0.0999699,0.0043876,0.0698105,0.1091556,-0.0025747,0.0044 448,-0.0041862,0.1596476,0.1150357,-0.1002565,0.0009532,-0.0701092,0.1 145026,0.0008258,0.0020905,0.0024163,0.159813,0.0499729,0.006972,-0.00 95656,0.0211631,0.0325558,-0.0131229,-0.0007798,-0.0092222,0.0419604,0 .0490003,-0.0071725,-0.0093677,-0.0216336,0.0326433,0.0131312,-0.00124 21,0.0089098,0.0426449,0.0700872,-0.0174847,-0.0501388,-0.0391087,0.07 09525,0.0447947,-0.0379289,0.0409164,0.1331991,0.0720774,0.0192286,-0. 0510433,0.040418,0.0719585,-0.045163,-0.0379916,-0.0417182,0.1302418|P olar=84.9456015,0.3823189,110.5103626,2.0309503,0.9355069,53.1664313|H yperPolar=14.1495067,2.7213374,81.7506381,-3.9576292,-15.2017275,1.089 2719,-2.1824604,29.7807945,-0.0638424,-28.8667733|PG=C01 [X(C10H10O3)] |NImag=0||0.79338420,0.37591889,1.15903118,-0.00520352,0.00456334,0.19 191284,-0.21286964,0.14916429,0.00452357,0.52636489,0.14423756,-0.1713 7139,-0.00455839,0.00189248,0.63209266,0.00461776,-0.00462975,-0.04961 762,-0.00733493,0.01002225,0.03976943,0.04507724,-0.03113013,-0.000985 71,-0.22258241,-0.14262201,-0.00009555,0.76876165,0.02436212,-0.158816 21,-0.00299165,-0.14754411,-0.16184993,0.00062934,-0.36254656,1.182882 69,-0.00005070,-0.00224558,-0.00155052,-0.00035490,0.00055045,-0.04944 297,-0.01688387,0.02823632,0.19269637,-0.01891330,-0.04402594,-0.00015 304,-0.06241156,-0.02383699,0.00133297,-0.22220532,0.04748130,0.008333 25,0.61664375,-0.04107634,-0.03478914,0.00037448,-0.03131358,-0.009905 48,0.00026537,0.04361518,-0.06818615,-0.00167619,0.03648886,0.53397329 ,0.00001942,0.00207468,0.00546228,0.00094143,-0.00045263,0.01939483,0. 00943619,-0.00125795,-0.08409155,0.00878176,-0.03169507,0.55538519,-0. 22511691,-0.04253257,0.00694535,-0.06052525,0.02546877,0.00215082,-0.0 1610173,0.04338249,0.00129714,-0.06263406,-0.00104845,0.00155084,0.614 13399,-0.03870503,-0.06543186,0.00201406,0.03295096,-0.01176830,-0.001 34288,0.04043077,-0.03746687,-0.00179637,-0.00325196,-0.18999256,0.000 83946,-0.03945251,0.53439684,0.00814969,0.00155171,-0.08399085,0.00202 868,-0.00060959,0.01936529,0.00129959,-0.00349122,0.00533011,0.0014187 4,-0.00500591,-0.06956981,0.00850482,0.03065594,0.55740184,-0.31728918 ,-0.42011375,-0.00034300,0.02197949,-0.00545238,-0.00026767,-0.0021225 2,0.00342959,0.00000210,-0.00529235,0.00086403,0.00052742,-0.03032800, -0.04061652,0.00058761,0.33281444,-0.45004194,-0.75063977,-0.00016124, -0.00780549,-0.14149517,-0.00194643,0.02205936,0.01663678,-0.00005538, -0.00221165,-0.00017475,0.00012856,-0.02416510,-0.01724167,0.00025611, 0.46482110,0.90541000,-0.00143178,-0.00112219,-0.05543874,-0.00011852, -0.00190196,0.01134735,0.00032611,0.00001999,0.00363437,0.00012950,-0. 00002698,0.00028112,0.00106353,0.00058724,0.01843721,0.00019351,0.0026 5777,0.02335648,-0.00294977,-0.00277544,-0.00009244,0.02223811,0.00000 821,-0.00019587,-0.28882872,0.40454538,0.01288608,-0.02815878,0.040939 54,0.00189696,-0.00524263,-0.00071304,0.00049217,0.00135618,-0.0011448 8,-0.00003018,0.30253118,-0.02140607,0.01744707,0.00050619,0.00235861, -0.14170089,-0.00313931,0.43448938,-0.77839477,-0.02344336,0.02447885, -0.01934023,-0.00150290,0.00237633,-0.00022032,-0.00016003,0.00075635, -0.01032360,-0.00008895,-0.44452786,0.93490270,-0.00038922,0.00042425, 0.00365005,0.00002806,-0.00317969,0.01130483,0.01282470,-0.02247404,-0 .05616525,0.00181608,-0.00183801,0.01836919,0.00020096,0.00000489,0.00 027750,-0.00000076,-0.00023355,-0.00060138,-0.01440731,0.02720853,0.02 415473,-0.00081794,0.00091975,-0.00178457,-0.00054343,-0.00025288,0.00 026429,0.00030971,0.00024201,0.00001230,-0.00341745,0.00160112,-0.0015 2831,-0.05016261,-0.00123993,-0.02600701,-0.00007485,-0.00026830,0.000 25854,-0.00005004,-0.00014139,-0.00004447,0.65517125,0.00011232,-0.001 19391,0.00159048,0.00017453,-0.00000236,-0.00019985,0.00001961,0.00022 187,0.00011385,0.00145501,-0.00300092,-0.00029293,0.00131300,0.0087907 9,-0.00273825,0.00027328,0.00058026,-0.00025920,0.00006817,-0.00006156 ,0.00000968,-0.06863398,0.95642573,0.00012653,0.00113946,-0.00313338,- 0.00101006,0.00123606,0.00050216,-0.00039122,-0.00107166,-0.00011390,- 0.00126084,0.00126108,0.00072653,-0.03206920,-0.00545187,-0.00649835,- 0.00073035,-0.00044327,0.00051891,-0.00008528,0.00040235,0.00004832,-0 .02879744,0.01735158,0.17759997,0.00030118,-0.00024618,0.00000074,-0.0 0053914,0.00026274,0.00027891,-0.00085154,-0.00086684,-0.00186427,-0.0 5009246,0.00404684,-0.02584749,-0.00350891,-0.00152547,-0.00157038,-0. 00004749,0.00014285,-0.00004006,-0.00007381,0.00028028,0.00027589,-0.0 7547583,-0.02055772,0.00043260,0.66006396,-0.00000930,0.00019535,-0.00 010321,-0.00012006,0.00003140,0.00017445,-0.00012526,-0.00107095,-0.00 145836,0.00170993,0.00836753,0.00410048,-0.00138683,-0.00286467,0.0002 1903,-0.00006497,-0.00004921,-0.00001169,-0.00022706,0.00055564,0.0002 5105,0.00263869,-0.62549979,-0.01041533,0.07923640,0.95181781,-0.00035 562,0.00109535,-0.00008163,-0.00105603,-0.00121916,0.00046791,0.000086 82,-0.00107192,-0.00322600,-0.03189330,0.00700797,-0.00619229,-0.00134 951,-0.00134300,0.00069059,-0.00010084,-0.00040283,0.00003471,-0.00072 458,0.00046871,0.00054279,0.00085529,-0.00929597,-0.06323143,-0.026207 36,0.01069436,0.17735898,-0.00143646,0.00041987,-0.00064657,-0.0026853 1,-0.00089257,0.00184125,-0.03446999,-0.00447544,-0.02879616,-0.096613 27,-0.02090846,-0.06178281,0.00004294,-0.01483170,-0.00565824,0.000299 46,0.00006740,-0.00002211,-0.00042955,-0.00035158,0.00138370,-0.013987 42,0.04351946,0.00211206,-0.23096513,0.06704568,0.01199017,0.55078665, 0.00097417,-0.00393785,-0.00014235,0.00153600,0.00206012,-0.00106549,- 0.00230184,0.00496397,0.00563361,-0.02630666,-0.07957231,-0.04102703,- 0.01861591,-0.02936267,-0.02916638,-0.00057321,0.00039521,0.00009754,0 .00138739,-0.00115047,-0.00085688,0.04856051,-0.05358959,-0.00422119,0 .08487226,-0.10307641,-0.00637410,-0.03060810,0.66854534,0.00007323,-0 .00145723,-0.00031859,0.00189958,0.00226470,-0.00083996,-0.01918094,0. 00118961,-0.00109050,-0.06340180,-0.03601774,-0.15747133,-0.00732389,- 0.01959417,-0.00538683,0.00034578,0.00070241,-0.00002259,0.00149463,-0 .00160666,-0.00088426,0.00206992,-0.00430784,0.00808247,0.01159854,-0. 00484107,-0.06559719,-0.00553982,0.00288253,0.50480063,-0.00029448,0.0 0010566,-0.00003731,-0.00015694,-0.00037881,-0.00036677,0.00068697,0.0 0014518,-0.00129332,0.00685026,0.00269599,-0.00965189,0.00067018,0.000 27119,-0.00024277,0.00003760,-0.00013753,-0.00010939,-0.00040089,0.000 31918,-0.00028611,-0.00282869,0.00155706,0.00193474,-0.04117667,0.0001 4745,0.03524028,-0.09100106,-0.02600375,0.05895478,0.55324684,-0.00039 118,0.00022792,-0.00047766,-0.00010037,-0.00030024,-0.00008135,0.00103 219,0.00011393,0.00067690,0.00167913,0.00534940,-0.00253481,-0.0003590 4,-0.00007124,-0.00073144,-0.00007361,-0.00014167,0.00001940,0.0000375 9,0.00019866,0.00022762,0.00096743,-0.00327036,-0.00159082,0.00148638, 0.00926015,-0.00629219,-0.01992025,-0.08418428,0.04163819,-0.01435794, 0.54319979,-0.00010909,-0.00000256,-0.00018439,-0.00006058,-0.00001391 ,-0.00052838,-0.00078001,0.00001465,-0.00022399,0.00117847,0.00428560, -0.05514843,0.00013309,-0.00094122,-0.00142421,-0.00005803,-0.00009450 ,-0.00002309,-0.00025560,0.00044620,-0.00043841,0.00187182,0.00032432, 0.00034162,0.03017755,-0.00373038,-0.01348577,0.05415838,0.04717487,-0 .16902664,-0.00349215,0.02567008,0.55468921,0.00064672,-0.00011696,-0. 00131689,-0.00013905,0.00038632,-0.00035056,-0.00028569,-0.00009049,-0 .00002300,0.00066943,-0.00028903,-0.00022843,0.00670816,-0.00240068,-0 .00964996,-0.00041276,-0.00028944,-0.00030519,0.00004481,0.00013585,-0 .00010521,-0.04121584,0.00024941,0.03546350,-0.00291436,-0.00163928,0. 00193004,0.00055046,-0.01714751,0.00601500,-0.06972136,-0.00349804,-0. 00084813,0.55424448,-0.00102112,0.00017741,-0.00062110,0.00009694,-0.0 0031937,0.00010013,0.00040972,0.00019897,0.00049074,0.00032932,-0.0001 3149,0.00077962,-0.00176014,0.00547036,0.00495176,-0.00000867,0.000231 16,-0.00019504,0.00006913,-0.00015023,-0.00001987,-0.00090594,0.008961 41,0.00592984,-0.00104593,-0.00322509,0.00140501,-0.01345699,-0.032319 27,0.02100788,-0.00181244,-0.23808683,-0.00532832,0.01413705,0.5440581 1,-0.00081652,0.00002301,-0.00024363,-0.00005491,0.00002325,-0.0005233 0,-0.00009475,0.00001915,-0.00016614,0.00017650,0.00097766,-0.00136177 ,0.00098159,-0.00221102,-0.05513180,-0.00027164,-0.00041447,-0.0004620 9,-0.00005211,0.00009178,-0.00002086,0.03028467,0.00353126,-0.01317997 ,0.00182460,-0.00050827,0.00037742,0.00459007,0.03183161,-0.00565948,- 0.00073649,-0.00048132,-0.06793155,-0.00388761,-0.02592646,0.55288015, -0.03418115,0.00676299,-0.02873484,-0.00270333,0.00098754,0.00190775,- 0.00148490,-0.00048011,-0.00065960,0.00111709,0.01397318,-0.00420763,- 0.09504598,0.02345947,-0.05959274,-0.00046224,0.00028425,0.00142025,0. 00031598,-0.00006376,-0.00002675,-0.23570974,-0.06311495,0.00993702,-0 .01701163,-0.04474774,0.00067803,-0.00209292,-0.00003996,0.00062756,0. 00149248,0.01225256,0.00400421,-0.08951239,0.01825831,0.05328642,0.552 80033,0.00425617,0.00486299,-0.00447227,-0.00144151,0.00211982,0.00110 330,-0.00106007,-0.00394265,0.00003976,0.01782184,-0.03208342,0.028416 19,0.02892711,-0.08402667,0.04554483,-0.00146119,-0.00119400,0.0008002 7,0.00056588,0.00040465,-0.00008181,-0.08090858,-0.09860404,0.00480990 ,-0.04978529,-0.05076902,0.00207175,-0.00049091,-0.01774614,-0.0002821 3,0.01587354,-0.03141216,-0.03285807,0.02416905,-0.08257168,-0.0459108 5,0.03445834,0.66638857,-0.01905336,-0.00034926,-0.00125261,0.00177699 ,-0.00222657,-0.00087864,0.00008672,0.00132948,-0.00026988,-0.00606586 ,0.01890467,-0.00372882,-0.06118727,0.04058975,-0.15452038,0.00149702, 0.00154371,-0.00080500,0.00034163,-0.00069872,-0.00004850,0.00885969,0 .00329347,-0.06526925,0.00046050,0.00216455,0.00830131,0.00062466,-0.0 0021900,-0.00389237,0.00588989,-0.02208250,-0.00752400,0.05848012,-0.0 4052549,-0.17214812,-0.00441834,0.00300282,0.50479979,0.00043845,-0.00 055909,-0.00000822,0.00006545,0.00067420,-0.00005650,-0.00023113,-0.00 169492,-0.00019252,-0.00174097,-0.01700410,-0.00684513,-0.00080802,-0. 00038086,-0.00164755,-0.00014139,0.00007555,0.00001575,0.00035676,0.00 073493,0.00033259,-0.00350360,0.00129667,0.00024138,-0.00573146,0.0292 3669,0.00136776,-0.03884538,-0.01165303,-0.00007011,0.00043275,-0.0140 6817,0.00511682,-0.00047967,-0.00038114,0.00151442,-0.00006129,0.00010 604,-0.00001700,0.05044589,-0.00012864,-0.00021319,-0.00000594,0.00023 290,0.00007096,-0.00003714,-0.00083705,0.00041433,0.00000377,-0.007806 96,-0.01630077,-0.01067541,-0.00024734,0.00009389,-0.00060704,0.000078 78,0.00009271,0.00000783,0.00019492,-0.00052038,-0.00007555,0.00104597 ,-0.00015706,-0.00005250,0.01156098,-0.02067076,-0.00109600,-0.0103037 2,-0.28492645,-0.00410105,-0.00660668,-0.01785884,0.01095511,-0.000411 77,0.00002635,0.00086620,-0.00008038,0.00012563,-0.00000509,0.01327350 ,0.34010218,0.00031252,-0.00026892,-0.00008109,0.00009686,0.00016923,0 .00002808,0.00014389,-0.00067348,0.00002724,-0.00792191,-0.02463264,-0 .00665681,-0.00151304,-0.00069474,-0.00214803,-0.00021603,-0.00011395, 0.00005139,0.00020238,0.00026698,-0.00004803,0.00031358,-0.00011239,0. 00047917,0.00096392,-0.00249529,0.00360835,0.00016720,-0.00293751,-0.0 3777211,0.00590591,0.02539505,-0.00509047,0.00153856,0.00080871,-0.002 54897,-0.00007343,-0.00001278,-0.00014504,0.00010278,0.00480758,0.0509 0298,-0.00006265,0.00007670,0.00003304,0.00008258,0.00001327,-0.000066 17,-0.00036849,-0.00001136,0.00015680,-0.00040652,-0.00056900,0.001611 31,-0.00004218,-0.00010985,-0.00005171,0.00001837,-0.00001467,0.000005 96,0.00009779,-0.00003374,-0.00003619,-0.00000415,0.00006141,0.0000306 9,-0.00005413,0.00004791,0.00040080,0.00721754,0.00159776,0.00822917,- 0.10499435,-0.04075649,-0.10162789,0.00219697,-0.00564367,-0.00342917, -0.00012915,0.00010496,0.00016325,0.00011647,0.00009886,-0.00006858,0. 11931546,0.00003461,-0.00029385,0.00003927,0.00003196,0.00019618,0.000 02211,-0.00029896,-0.00002959,-0.00005467,-0.00053460,-0.00019111,0.00 144607,0.00001149,-0.00005110,0.00006546,0.00004615,0.00013413,-0.0000 2104,0.00006086,-0.00004980,-0.00000319,-0.00004071,0.00008742,0.00011 426,0.00039431,-0.00005202,-0.00035124,0.00246037,0.00499558,0.0065252 4,-0.03991364,-0.06307612,-0.06242763,-0.01568194,-0.02412842,-0.02360 726,-0.00034244,-0.00199541,0.00025617,0.00007029,-0.00006281,0.000500 44,0.04902760,0.08214322,-0.00005239,0.00010703,-0.00000490,0.00002333 ,-0.00007807,0.00000714,0.00030212,-0.00001357,-0.00005065,0.00131953, 0.00108785,-0.00254082,0.00005503,0.00017641,0.00010974,0.00001191,-0. 00003202,0.00001185,-0.00004368,0.00004062,0.00005082,-0.00014891,-0.0 0012010,0.00001325,0.00025847,-0.00007711,-0.00044529,-0.00656225,-0.0 0225102,-0.03631644,-0.09963331,-0.06314781,-0.19329822,-0.00406601,-0 .00959761,-0.00157334,0.00006316,0.00021657,-0.00008091,-0.00008027,0. 00035013,-0.00035590,0.11719148,0.07378408,0.23521434,-0.00035791,0.00 001546,0.00015898,0.00008115,-0.00000688,-0.00006662,-0.00006666,-0.00 008474,0.00002864,-0.00003888,0.00011118,-0.00004985,-0.00037058,0.000 51948,0.00158276,0.00009692,0.00003063,-0.00003542,0.00001753,0.000018 07,0.00000724,-0.00007088,-0.00006304,0.00041405,-0.00000515,-0.000059 18,0.00002519,-0.00012327,-0.00016943,0.00014831,0.00284339,0.00488131 ,-0.00251112,-0.10247222,0.04543236,-0.09813299,0.00708761,-0.00193504 ,0.00794259,-0.00001630,-0.00000078,0.00002795,0.00057892,-0.00011600, 0.00009695,0.11626514,0.00029902,-0.00004299,0.00004999,-0.00002917,0. 00019560,-0.00001338,-0.00003988,-0.00028454,-0.00005007,-0.00001372,- 0.00004573,-0.00006904,0.00049564,-0.00013811,-0.00141361,-0.00006395, -0.00004706,0.00000082,-0.00004287,0.00013312,0.00002490,-0.00040366,- 0.00005127,0.00035381,0.00004853,0.00008738,-0.00011257,0.00028101,-0. 00197674,-0.00032649,0.01495623,-0.02589573,0.02286163,0.04452021,-0.0 7036151,0.06982939,-0.00230416,0.00522829,-0.00535141,-0.00018320,-0.0 0008445,0.00031814,0.00005455,-0.00133552,0.00027453,-0.05406009,0.090 78422,0.00031325,0.00000376,-0.00004862,0.00002495,0.00008385,0.000009 21,-0.00005735,-0.00011492,-0.00001017,0.00004854,-0.00018355,0.000101 13,0.00130160,-0.00104642,-0.00262960,-0.00004725,-0.00004258,0.000049 66,0.00001148,0.00003582,0.00001374,0.00025175,0.00008433,-0.00043671, -0.00014321,0.00012703,0.00001372,0.00006597,-0.00028360,-0.00009981,- 0.00324903,0.00888051,-0.00045100,-0.09614859,0.07049121,-0.18853063,- 0.00658221,0.00388667,-0.03642614,-0.00002768,0.00001074,0.00008655,0. 00009044,-0.00034601,0.00061920,0.11304263,-0.08241155,0.22963246,-0.0 0014455,0.00171633,-0.00013373,0.00003568,-0.00067025,-0.00007744,0.00 045991,0.00053649,0.00001051,-0.00078597,0.00046472,-0.00161094,-0.000 95434,0.01671964,-0.00591637,0.00032491,-0.00077347,0.00030825,-0.0001 4628,-0.00006785,0.00001307,-0.00706964,-0.02970938,0.00036542,-0.0035 7566,-0.00119330,0.00019930,-0.00006202,-0.00009926,-0.00002034,-0.000 45341,0.00034516,0.00149936,0.00107759,0.01328643,0.00522532,-0.038395 30,0.00371509,0.00019102,-0.00004913,-0.00001020,0.00000901,-0.0000104 7,0.00018221,-0.00002184,0.00011016,-0.00007264,-0.00009381,0.04989929 ,0.00084736,0.00030607,0.00001156,-0.00023466,0.00010560,0.00004138,0. 00009529,-0.00024414,0.00000086,0.00032754,0.00002141,0.00073485,0.007 55010,-0.01831128,0.01048080,-0.00022965,-0.00048012,0.00004942,-0.000 06348,0.00009360,-0.00000706,-0.01203577,-0.01943976,0.00024434,-0.000 94648,-0.00008929,0.00002458,0.00008893,0.00012521,0.00001491,0.000373 98,0.00005856,-0.00082408,0.00581430,-0.01721169,-0.01153066,0.0023675 7,-0.28529612,-0.00451595,0.00001110,-0.00001086,-0.00000755,-0.000002 17,-0.00007892,-0.00001555,-0.00010128,-0.00002868,-0.00033598,-0.0039 1834,0.34061063,0.00019777,0.00067610,0.00004879,0.00008257,-0.0001689 1,0.00002427,0.00032441,0.00025316,-0.00007176,-0.00147870,0.00081859, -0.00209670,-0.00686099,0.02446832,-0.00542696,0.00018465,-0.00028791, -0.00005553,-0.00021470,0.00012274,0.00005483,0.00062184,0.00165345,0. 00370603,0.00028329,0.00008225,0.00048371,-0.00007009,0.00002452,-0.00 014390,0.00152512,-0.00076747,-0.00260773,0.00528633,-0.02599035,-0.00 637546,0.00034455,-0.00568643,-0.03783665,0.00000966,0.00000850,-0.000 04598,0.00001763,-0.00032552,0.00007509,-0.00008777,-0.00048596,-0.000 38455,-0.00018577,0.00528097,0.05092100,-0.00041318,0.00026820,0.00009 364,0.00006230,-0.00045058,0.00003145,0.00004220,0.00027412,-0.0003295 4,-0.00119490,0.00079900,0.00044107,0.00022934,0.00014624,0.00003307,0 .00014858,-0.00003323,-0.00000207,0.00003291,-0.00015467,0.00004092,-0 .00011433,-0.00761354,0.00026624,-0.22878300,-0.13659727,0.00745216,-0 .03151746,-0.00887475,0.00193470,-0.00124241,0.00090877,-0.00022683,0. 00012288,0.00017104,0.00005308,-0.00000499,0.00040180,0.00027275,-0.00 025730,0.00016069,0.00002320,0.00004095,0.00001425,-0.00006146,-0.0000 1773,-0.00002243,0.00005283,0.00012586,-0.00005074,-0.00000830,0.26231 819,-0.00000952,-0.00030261,0.00000685,0.00015168,0.00020055,-0.000045 27,-0.00026906,0.00014356,0.00028527,0.00097175,-0.00053845,-0.0001647 1,0.00014234,-0.00003026,0.00005013,0.00006626,0.00014045,-0.00000148, 0.00014510,-0.00014293,-0.00003749,-0.02753274,-0.02856450,0.00094345, -0.13417532,-0.13303624,0.00534793,0.00815327,0.00683820,-0.00032280,0 .00091038,-0.00056859,0.00000914,0.00017073,0.00000704,-0.00001504,0.0 0031765,-0.00311665,-0.00035972,0.00047910,0.00025463,-0.00001234,-0.0 0000117,0.00002648,0.00004483,-0.00001791,-0.00001154,0.00001126,-0.00 064134,-0.00016416,0.00004769,0.15093935,0.15888451,0.00001497,-0.0002 5921,0.00026951,0.00019561,0.00007883,-0.00005712,-0.00014911,0.000117 27,0.00018795,0.00032014,-0.00061079,-0.00070145,0.00070100,0.00047102 ,-0.00037402,0.00009984,0.00012239,-0.00005842,0.00014538,-0.00008823, -0.00005703,-0.00025130,-0.00012025,0.00570332,0.00742439,0.00547952,- 0.04234942,0.00258612,0.00038933,0.00822035,-0.00031699,0.00066290,-0. 00055191,-0.00082306,-0.00051904,-0.00025342,0.00059675,-0.00023743,0. 00862679,0.00003343,-0.00001721,0.00013135,0.00002691,-0.00002337,-0.0 0003675,0.00003283,0.00001430,-0.00003211,-0.00005206,0.00002317,-0.00 012515,-0.01018122,-0.00551022,0.02330160,0.00004217,-0.00025948,-0.00 034754,0.00007217,0.00045367,0.00004827,-0.00042178,-0.00026718,0.0000 8404,0.00021926,-0.00015521,0.00002654,-0.00125217,-0.00079137,0.00041 940,0.00003301,0.00014753,0.00004707,0.00014750,0.00003297,-0.00000078 ,-0.21988914,0.13908582,0.01205623,0.00099696,0.00663999,0.00046568,-0 .00003206,-0.00051180,0.00026291,0.00011184,-0.00017637,0.00004771,-0. 00130003,-0.00087643,-0.00025724,-0.03145758,0.01004442,0.00227869,0.0 0014807,0.00004095,-0.00000823,-0.00001647,0.00002075,0.00005311,0.000 04069,-0.00001266,-0.00006353,-0.00027932,-0.00014481,0.00001832,0.000 51390,0.00012263,-0.00012900,0.25241209,0.00027756,0.00015624,-0.00027 569,-0.00015417,0.00019224,0.00005263,0.00001231,-0.00030247,-0.000029 49,-0.00017446,-0.00000192,-0.00003818,-0.00096013,-0.00050822,0.00015 725,-0.00015594,-0.00014666,0.00003315,-0.00006973,0.00014573,0.000008 40,0.13666529,-0.14141896,-0.00898739,0.02656454,-0.02960406,-0.002171 66,-0.00043864,-0.00309601,-0.00006031,-0.00014578,-0.00000169,0.00002 205,-0.00087382,-0.00048751,0.00000054,-0.00699473,0.00678300,0.000205 23,0.00063276,-0.00018363,-0.00004881,0.00001692,-0.00001191,-0.000012 20,-0.00000014,0.00002748,-0.00004059,-0.00046391,0.00027351,0.0000163 3,-0.00013878,-0.00012472,0.00003254,-0.15353829,0.16821776,-0.0001429 3,-0.00011409,0.00017432,0.00018761,-0.00007572,-0.00005801,0.00002338 ,0.00023818,0.00027723,0.00067966,-0.00048005,-0.00039176,0.00030581,0 .00060645,-0.00067507,0.00014283,0.00008057,-0.00005308,0.00009348,-0. 00011834,-0.00006218,0.01193901,-0.00911794,-0.04285495,0.00068170,-0. 00110266,0.00563156,0.00058152,-0.00019218,0.00863306,-0.00081125,0.00 055386,-0.00023482,-0.00036978,-0.00065070,-0.00057408,0.00231497,-0.0 0051700,0.00821305,-0.00003017,-0.00002357,-0.00012751,0.00003297,-0.0 0001462,-0.00003292,0.00002753,0.00002470,-0.00003750,0.00001803,0.000 02124,0.00013279,-0.00013328,0.00004179,-0.00212722,-0.01526421,0.0108 3194,0.02387285,0.00073763,0.00020410,0.00035658,-0.00021153,-0.000095 85,0.00025790,0.00028602,0.00022527,-0.00000879,0.00002307,-0.00003630 ,-0.00004472,0.00029476,-0.00015517,-0.00009494,-0.00038421,-0.0002950 5,0.00013784,-0.00008156,-0.00005225,0.00000267,-0.00038600,0.00052634 ,0.00131257,-0.00001534,0.00001004,0.00003021,-0.00009428,0.00030703,- 0.00006572,-0.00356582,-0.01080708,0.00022360,-0.25441948,-0.07598851, 0.01058822,-0.02071880,-0.00135248,0.01355271,0.00004211,-0.00000169,- 0.00006582,0.00005159,0.00013271,0.00017927,-0.02385473,-0.00303502,-0 .00865555,-0.00028907,0.00030372,0.00017586,0.00001989,0.00001526,-0.0 0008103,-0.00010300,-0.00006313,-0.00005500,0.30207694,0.00026169,0.00 091143,0.00034132,-0.00000981,-0.00017583,-0.00028615,-0.00001457,-0.0 0016383,0.00013844,0.00002861,0.00001709,-0.00008649,-0.00006970,0.000 04793,0.00040474,-0.00017564,-0.00049650,0.00026044,-0.00001760,0.0000 6932,-0.00000539,0.00036212,-0.00028585,-0.00122073,0.00019245,0.00006 369,-0.00008998,0.00003215,-0.00198708,-0.00038140,-0.02797947,-0.0241 6243,0.00074546,-0.07522804,-0.06450959,0.00407425,0.00664419,0.005067 71,-0.00177231,-0.00015175,-0.00008971,0.00036612,0.00016509,-0.001975 16,0.00001114,0.00596295,0.00570071,0.00104641,0.00036200,-0.00003975, -0.00021358,-0.00002872,-0.00001988,0.00008436,0.00011998,0.00009242,0 .00007355,0.08984731,0.08327996,-0.00083484,0.00032121,-0.00223553,-0. 00004754,-0.00034797,0.00022648,0.00009522,0.00056676,-0.00015359,-0.0 0012193,0.00001749,0.00002645,0.00083473,0.00037455,-0.00067393,-0.000 09108,-0.00025220,0.00009550,0.00005055,-0.00022840,-0.00001076,0.0010 0902,-0.00127681,-0.00249459,0.00001136,0.00021617,-0.00000948,0.00031 258,-0.00016512,-0.00033763,0.00047385,0.00054510,0.00433795,0.0095984 2,0.00411497,-0.03898405,0.02876296,0.00298710,-0.00935550,-0.00002882 ,-0.00001311,0.00002460,0.00005863,0.00006291,-0.00008383,-0.02292195, -0.00320182,-0.00093929,0.00016508,-0.00010709,-0.00003512,-0.00005363 ,-0.00001942,0.00017365,0.00030737,0.00020328,0.00012399,-0.01766413,- 0.00359384,0.04973460,0.00027872,-0.00023813,-0.00002105,-0.00020908,0 .00008579,0.00027107,0.00072378,-0.00020655,0.00034285,0.00030134,0.00 015152,-0.00010022,0.00002357,0.00003766,-0.00004079,-0.00007935,0.000 05654,0.00000479,-0.00036786,0.00028463,0.00013769,-0.00002166,-0.0000 0834,0.00003243,-0.00041694,-0.00057088,0.00133482,-0.02092352,0.00171 181,0.01365679,-0.24946406,0.08145073,0.01293828,-0.00235973,0.0101058 0,0.00053575,-0.00010761,-0.00036424,-0.00006519,-0.00031102,-0.000301 50,0.00017230,-0.02386987,0.00426548,-0.00857579,0.00004063,-0.0002029 7,0.00017258,0.00004686,0.,-0.00007740,-0.00010499,0.00007179,-0.00005 512,0.00002039,-0.00001363,-0.00008440,0.00066829,-0.00031673,-0.00000 238,0.29621094,-0.00000255,-0.00013135,-0.00013740,0.00001187,-0.00020 139,0.00026379,-0.00022436,0.00094638,-0.00024285,0.00003321,0.0000690 4,-0.00037601,-0.00002486,0.00001452,0.00008752,0.00002038,0.00005859, 0.00000773,0.00017460,-0.00051074,-0.00028471,-0.00018946,0.00007411,0 .00009141,-0.00039518,-0.00034370,0.00125152,-0.00680282,0.00528137,0. 00183508,0.08072330,-0.06915151,-0.00532468,0.02726015,-0.02529464,-0. 00172583,-0.00010278,-0.00198568,0.00032667,-0.00035917,-0.00002987,0. 00020774,-0.00423697,0.00564735,-0.00055062,-0.00023083,-0.00196313,-0 .00008205,0.00014780,-0.00008196,-0.00036668,-0.00012386,0.00010395,-0 .00007233,0.00002924,-0.00001790,-0.00008820,0.00025308,-0.00133624,-0 .00014591,-0.09594645,0.08886036,0.00007606,-0.00056874,-0.00017721,-0 .00003675,0.00033235,0.00024809,-0.00085114,-0.00017661,-0.00225954,0. 00082788,-0.00037675,-0.00070506,-0.00012365,-0.00001379,0.00002888,0. 00005890,0.00022893,-0.00000302,-0.00007613,0.00023183,0.00009446,-0.0 0000199,-0.00021326,-0.00001365,0.00103874,0.00131787,-0.00240516,0.02 842284,-0.00339080,-0.00937138,0.01192764,-0.00533609,-0.03928221,0.00 138335,-0.00155870,0.00426092,0.00031347,0.00009827,-0.00032068,0.0001 5599,0.00010189,-0.00002497,-0.02300154,0.00416037,-0.00086955,0.00004 858,-0.00012900,-0.00008819,-0.00002327,0.00001036,0.00001237,0.000296 41,-0.00021392,0.00011414,-0.00005206,0.00001443,0.00017110,0.00001072 ,0.00008700,0.00046041,-0.02048187,0.00534356,0.05001925,-0.02478984,0 .00546092,0.02754505,-0.00270261,0.00155023,-0.00205003,-0.00132161,-0 .00102603,0.00011615,0.00344440,0.00309047,0.00151711,-0.07296212,0.03 369257,0.08378668,-0.00082218,-0.00052405,-0.00185341,0.00036432,-0.00 002761,0.00003968,-0.00014927,-0.00005887,-0.00036585,0.00001072,-0.00 004441,-0.00001270,0.00013146,-0.00019112,-0.00002146,-0.00006212,0.00 013993,0.00002015,-0.00096127,0.00074447,-0.00133952,0.00613932,-0.001 76849,-0.01158572,-0.00003887,-0.00000271,-0.00003910,0.00000815,0.000 00802,0.00000738,0.00022375,-0.00016000,-0.00031466,0.00016689,-0.0000 5486,-0.00005940,-0.00003359,-0.00002202,-0.00004811,0.00002577,-0.000 00821,-0.00009070,-0.00005547,-0.00000087,0.00006809,-0.00002173,-0.00 001451,0.00001786,0.09297832,0.00067876,0.00691224,0.00444735,-0.00145 661,0.00090771,-0.00064836,-0.00059077,-0.00299590,-0.00011250,0.01066 830,-0.02334407,-0.02353416,0.03261639,-0.06739218,-0.07320285,-0.0008 5572,-0.00141376,-0.00081379,0.00051372,0.00013313,0.00010548,-0.00044 734,-0.00010811,-0.00028755,-0.00000181,0.00010901,0.00014111,0.000283 57,-0.00193273,0.00026116,0.00002069,-0.00005221,0.00007874,0.00084318 ,-0.00029517,0.00114562,-0.00114885,0.00566951,0.00681263,-0.00020208, -0.00006771,-0.00030328,-0.00001037,-0.00000565,0.00000738,-0.00013648 ,0.00011553,0.00023373,-0.00005530,-0.00003253,0.00054186,-0.00001218, -0.00001569,-0.00002570,-0.00001903,0.00003531,-0.00000385,0.00005341, 0.00000121,-0.00005553,-0.00000376,-0.00000914,0.00000113,-0.04073741, 0.08479746,0.01448578,-0.00126349,-0.00323949,-0.00087477,0.00111585,- 0.00036626,0.00002365,-0.00040827,0.00006547,0.00246938,-0.00889710,-0 .00184037,0.08202593,-0.07440613,-0.21243177,-0.00118954,-0.00087503,- 0.00023477,-0.00030578,0.00038289,-0.00004429,-0.00025295,-0.00005902, -0.00043529,0.00019978,-0.00016260,-0.00006119,-0.00013994,0.00018095, -0.00007609,-0.00001061,0.00017417,0.00005194,-0.00155574,0.00102993,- 0.00189280,0.00019591,-0.00267989,-0.03534502,0.00002744,-0.00002556,0 .00007299,-0.00001144,0.00000150,0.00000873,0.00023257,-0.00018570,-0. 00041980,0.00009622,0.00038614,-0.00033741,-0.00005903,-0.00000841,0.0 0000050,0.00006570,0.00007678,-0.00000260,-0.00008728,0.00002041,0.000 10594,-0.00000528,0.00000355,0.00000374,-0.09523437,0.08543161,0.25581 352,-0.00127102,0.00096505,0.00015178,-0.00270128,-0.00136155,-0.00207 442,-0.02500666,-0.00533015,0.02718707,-0.07536292,-0.03644099,0.08514 713,0.00295243,-0.00405404,0.00216902,0.00034844,0.00001935,0.00003676 ,-0.00077229,0.00056160,-0.00180671,0.00001177,0.00004798,-0.00001554, -0.00013394,0.00007251,-0.00035693,0.00625079,0.00214975,-0.01168672,- 0.00100964,-0.00067260,-0.00139973,-0.00006726,-0.00013966,0.00001257, 0.00012637,0.00012319,-0.00002541,0.00016946,0.00005177,-0.00007400,0. 00023345,0.00016722,-0.00031589,0.00000823,-0.00000873,0.00000679,-0.0 0003208,0.00000246,-0.00002894,0.00002677,0.00001164,-0.00009013,-0.00 003242,0.00002424,-0.00004652,-0.00002111,0.00001428,0.00001835,-0.000 05718,0.00000025,0.00006990,0.00042746,-0.00000035,-0.00009547,0.09591 251,0.00053219,-0.00306545,0.00000225,0.00160737,0.00091936,0.00076059 ,-0.00010406,0.00722370,-0.00500542,-0.03531074,-0.07019893,0.07518703 ,-0.01166105,-0.02393605,0.02270146,-0.00051103,0.00016520,-0.00009946 ,0.00087180,-0.00151710,0.00083260,-0.00000202,0.00010659,-0.00013527, 0.00045747,-0.00013656,0.00031239,0.00112964,0.00565267,-0.00502287,-0 .00076368,-0.00017439,-0.00104264,-0.00001937,-0.00003820,-0.00008245, -0.00034637,-0.00190685,-0.00032310,0.00004670,-0.00000416,-0.00052639 ,0.00012452,0.00010703,-0.00020490,0.00001032,-0.00000532,-0.00000805, 0.00019937,-0.00008534,0.00029841,0.00001726,0.00003676,0.00000814,0.0 0001471,-0.00001809,0.00002663,0.00000431,-0.00000953,-0.00000222,-0.0 0004861,0.00000166,0.00004958,-0.00004552,-0.00101638,0.00016744,0.043 79686,0.08789924,0.00005334,0.00030146,0.00007892,-0.00086047,-0.00104 429,-0.00037952,0.01449718,0.00113100,-0.00333443,0.08346480,0.0764400 9,-0.20725011,0.00237512,0.00805346,-0.00075991,-0.00033561,-0.0003654 1,-0.00005996,-0.00113128,0.00087057,-0.00017941,0.00020488,0.00016145 ,-0.00006026,-0.00023856,0.00007914,-0.00042617,0.00038158,0.00407744, -0.03542924,-0.00161457,-0.00092042,-0.00196546,-0.00001693,-0.0001770 1,0.00004300,-0.00015738,-0.00023856,-0.00009323,0.00008597,-0.0003764 7,-0.00036778,0.00024357,0.00019663,-0.00042064,-0.00001110,-0.0000015 6,0.00000843,0.00003500,0.00001924,0.00008404,0.00006391,-0.00007749,- 0.00000523,-0.00005834,0.00000977,0.00000165,-0.00000527,-0.00000378,0 .00000356,-0.00008996,-0.00002129,0.00010710,-0.00010295,-0.00022026,0 .00060429,-0.09678278,-0.08789374,0.24980033||0.00003216,-0.00000403,0 .00000071,-0.00002698,-0.00000209,0.00000412,0.00001924,0.00001997,0.0 0001166,0.00003800,0.00004472,-0.00000947,-0.00005837,-0.00000992,-0.0 0003225,-0.00001126,-0.00001093,0.00000298,-0.00000530,0.00000746,-0.0 0000321,0.00000151,-0.00000190,0.00000163,-0.00000280,0.00001156,-0.00 000779,0.00000365,0.00000542,-0.00001290,0.00000146,-0.00003448,0.0000 2024,0.00000815,0.00004691,0.00002687,0.00001634,-0.00002482,0.0000017 0,-0.00002089,-0.00001542,0.00000261,-0.00000533,0.00000305,0.00000079 ,-0.00000114,-0.00001201,-0.00001609,0.00000968,-0.00000044,0.00000361 ,0.00000389,-0.00000255,0.00000440,0.00000210,-0.00000146,0.00000175,- 0.00000587,-0.00001386,0.00000053,-0.00000520,0.00001253,-0.00000980,0 .00000937,-0.00000131,0.00001019,-0.00000244,-0.00001640,-0.00000228|| |@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 11:37:26 2011.