Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65287/Gau-10952.inp -scrdir=/home/scan-user-1/run/65287/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10953. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2863062.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.38915 -1.25139 1.37603 C -1.95986 0.05655 0.92211 C -1.9768 0.0577 -0.42643 C -1.4177 -1.24946 -0.89676 O -1.07307 -2.01542 0.23483 H -2.27985 0.81868 1.63343 H -2.31455 0.82102 -1.12819 O -1.2143 -1.75054 -1.98647 O -1.15844 -1.75431 2.45943 C -0.29521 1.5755 0.95302 C -1.44441 1.50164 1.6422 C -1.45453 1.4955 -1.17525 C -0.30041 1.57227 -0.49467 H -1.47127 1.49228 -2.2762 H 0.67147 1.63476 -1.006 H 0.6803 1.64039 1.45707 H -1.45324 1.5033 2.74325 C -2.77652 1.41305 0.99931 H -3.39931 2.27569 1.36639 H -3.28117 0.47761 1.36952 C -2.78201 1.41004 -0.52242 H -3.40704 2.27152 -0.88843 H -3.28974 0.47338 -0.88526 The following ModRedundant input section has been read: B 3 12 F B 2 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,5) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.3486 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(2,11) 1.6948 Frozen ! ! R7 R(2,18) 1.5852 estimate D2E/DX2 ! ! R8 R(3,4) 1.4975 estimate D2E/DX2 ! ! R9 R(3,7) 1.0905 estimate D2E/DX2 ! ! R10 R(3,12) 1.7032 Frozen ! ! R11 R(3,21) 1.5768 estimate D2E/DX2 ! ! R12 R(4,5) 1.4092 estimate D2E/DX2 ! ! R13 R(4,8) 1.2165 estimate D2E/DX2 ! ! R14 R(6,11) 1.0791 estimate D2E/DX2 ! ! R15 R(6,18) 1.001 estimate D2E/DX2 ! ! R16 R(7,12) 1.094 estimate D2E/DX2 ! ! R17 R(7,21) 0.9656 estimate D2E/DX2 ! ! R18 R(10,11) 1.342 estimate D2E/DX2 ! ! R19 R(10,13) 1.4477 estimate D2E/DX2 ! ! R20 R(10,16) 1.1 estimate D2E/DX2 ! ! R21 R(11,17) 1.1011 estimate D2E/DX2 ! ! R22 R(11,18) 1.4818 estimate D2E/DX2 ! ! R23 R(12,13) 1.342 estimate D2E/DX2 ! ! R24 R(12,14) 1.1011 estimate D2E/DX2 ! ! R25 R(12,21) 1.4818 estimate D2E/DX2 ! ! R26 R(13,15) 1.1 estimate D2E/DX2 ! ! R27 R(18,19) 1.1255 estimate D2E/DX2 ! ! R28 R(18,20) 1.1255 estimate D2E/DX2 ! ! R29 R(18,21) 1.5217 estimate D2E/DX2 ! ! R30 R(21,22) 1.1255 estimate D2E/DX2 ! ! R31 R(21,23) 1.1255 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2733 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.6932 estimate D2E/DX2 ! ! A3 A(5,1,9) 117.0335 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9764 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6363 estimate D2E/DX2 ! ! A6 A(1,2,18) 158.2746 estimate D2E/DX2 ! ! A7 A(3,2,6) 130.3873 estimate D2E/DX2 ! ! A8 A(3,2,18) 92.3784 estimate D2E/DX2 ! ! A9 A(2,3,4) 107.9764 estimate D2E/DX2 ! ! A10 A(2,3,7) 130.3873 estimate D2E/DX2 ! ! A11 A(2,3,21) 93.9001 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.6363 estimate D2E/DX2 ! ! A13 A(4,3,21) 156.9498 estimate D2E/DX2 ! ! A14 A(3,4,5) 108.2733 estimate D2E/DX2 ! ! A15 A(3,4,8) 134.6932 estimate D2E/DX2 ! ! A16 A(5,4,8) 117.0335 estimate D2E/DX2 ! ! A17 A(1,5,4) 107.5007 estimate D2E/DX2 ! ! A18 A(2,6,11) 102.7349 estimate D2E/DX2 ! ! A19 A(3,7,12) 102.4604 estimate D2E/DX2 ! ! A20 A(11,10,13) 120.6858 estimate D2E/DX2 ! ! A21 A(11,10,16) 121.8266 estimate D2E/DX2 ! ! A22 A(13,10,16) 117.4876 estimate D2E/DX2 ! ! A23 A(6,11,10) 133.916 estimate D2E/DX2 ! ! A24 A(6,11,17) 90.1646 estimate D2E/DX2 ! ! A25 A(10,11,17) 121.3522 estimate D2E/DX2 ! ! A26 A(10,11,18) 123.3878 estimate D2E/DX2 ! ! A27 A(17,11,18) 115.2601 estimate D2E/DX2 ! ! A28 A(7,12,13) 133.592 estimate D2E/DX2 ! ! A29 A(7,12,14) 91.6764 estimate D2E/DX2 ! ! A30 A(13,12,14) 121.3522 estimate D2E/DX2 ! ! A31 A(13,12,21) 123.3878 estimate D2E/DX2 ! ! A32 A(14,12,21) 115.26 estimate D2E/DX2 ! ! A33 A(10,13,12) 120.6858 estimate D2E/DX2 ! ! A34 A(10,13,15) 117.4877 estimate D2E/DX2 ! ! A35 A(12,13,15) 121.8265 estimate D2E/DX2 ! ! A36 A(2,18,11) 66.9932 estimate D2E/DX2 ! ! A37 A(2,18,19) 163.0972 estimate D2E/DX2 ! ! A38 A(2,18,20) 62.3421 estimate D2E/DX2 ! ! A39 A(2,18,21) 87.2182 estimate D2E/DX2 ! ! A40 A(6,18,19) 121.5353 estimate D2E/DX2 ! ! A41 A(6,18,20) 61.355 estimate D2E/DX2 ! ! A42 A(6,18,21) 129.3515 estimate D2E/DX2 ! ! A43 A(11,18,19) 108.0663 estimate D2E/DX2 ! ! A44 A(11,18,20) 108.0635 estimate D2E/DX2 ! ! A45 A(11,18,21) 115.9264 estimate D2E/DX2 ! ! A46 A(19,18,20) 106.3578 estimate D2E/DX2 ! ! A47 A(19,18,21) 109.0059 estimate D2E/DX2 ! ! A48 A(20,18,21) 109.0058 estimate D2E/DX2 ! ! A49 A(3,21,12) 67.5927 estimate D2E/DX2 ! ! A50 A(3,21,18) 86.5013 estimate D2E/DX2 ! ! A51 A(3,21,22) 163.7029 estimate D2E/DX2 ! ! A52 A(3,21,23) 62.3709 estimate D2E/DX2 ! ! A53 A(7,21,18) 128.8137 estimate D2E/DX2 ! ! A54 A(7,21,22) 122.1226 estimate D2E/DX2 ! ! A55 A(7,21,23) 60.5611 estimate D2E/DX2 ! ! A56 A(12,21,18) 115.9265 estimate D2E/DX2 ! ! A57 A(12,21,22) 108.0646 estimate D2E/DX2 ! ! A58 A(12,21,23) 108.0652 estimate D2E/DX2 ! ! A59 A(18,21,22) 109.0067 estimate D2E/DX2 ! ! A60 A(18,21,23) 109.0049 estimate D2E/DX2 ! ! A61 A(22,21,23) 106.3579 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.006 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9687 estimate D2E/DX2 ! ! D3 D(5,1,2,18) 158.7678 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9897 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 0.0271 estimate D2E/DX2 ! ! D6 D(9,1,2,18) -21.2364 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0097 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -179.9869 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -179.9583 estimate D2E/DX2 ! ! D11 D(1,2,3,21) 172.636 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 179.9583 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D14 D(6,2,3,21) -7.4057 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -172.2916 estimate D2E/DX2 ! ! D16 D(18,2,3,7) 7.7501 estimate D2E/DX2 ! ! D17 D(18,2,3,21) 0.3444 estimate D2E/DX2 ! ! D18 D(1,2,6,11) 99.68 estimate D2E/DX2 ! ! D19 D(3,2,6,11) -80.2734 estimate D2E/DX2 ! ! D20 D(1,2,18,11) 80.057 estimate D2E/DX2 ! ! D21 D(1,2,18,19) 3.8573 estimate D2E/DX2 ! ! D22 D(1,2,18,20) -47.0175 estimate D2E/DX2 ! ! D23 D(1,2,18,21) -160.1947 estimate D2E/DX2 ! ! D24 D(3,2,18,11) -120.1048 estimate D2E/DX2 ! ! D25 D(3,2,18,19) 163.6955 estimate D2E/DX2 ! ! D26 D(3,2,18,20) 112.8207 estimate D2E/DX2 ! ! D27 D(3,2,18,21) -0.3565 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.006 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -179.9897 estimate D2E/DX2 ! ! D30 D(7,3,4,5) 179.9687 estimate D2E/DX2 ! ! D31 D(7,3,4,8) -0.0271 estimate D2E/DX2 ! ! D32 D(21,3,4,5) -160.9316 estimate D2E/DX2 ! ! D33 D(21,3,4,8) 19.0726 estimate D2E/DX2 ! ! D34 D(2,3,7,12) 81.7946 estimate D2E/DX2 ! ! D35 D(4,3,7,12) -98.1588 estimate D2E/DX2 ! ! D36 D(2,3,21,12) 119.5758 estimate D2E/DX2 ! ! D37 D(2,3,21,18) -0.3592 estimate D2E/DX2 ! ! D38 D(2,3,21,22) -162.8409 estimate D2E/DX2 ! ! D39 D(2,3,21,23) -113.953 estimate D2E/DX2 ! ! D40 D(4,3,21,12) -78.5663 estimate D2E/DX2 ! ! D41 D(4,3,21,18) 161.4987 estimate D2E/DX2 ! ! D42 D(4,3,21,22) -0.983 estimate D2E/DX2 ! ! D43 D(4,3,21,23) 47.9049 estimate D2E/DX2 ! ! D44 D(3,4,5,1) -0.0097 estimate D2E/DX2 ! ! D45 D(8,4,5,1) 179.9869 estimate D2E/DX2 ! ! D46 D(2,6,11,10) 4.2855 estimate D2E/DX2 ! ! D47 D(2,6,11,17) -132.1872 estimate D2E/DX2 ! ! D48 D(3,7,12,13) -7.3346 estimate D2E/DX2 ! ! D49 D(3,7,12,14) 130.9575 estimate D2E/DX2 ! ! D50 D(13,10,11,6) 53.7529 estimate D2E/DX2 ! ! D51 D(13,10,11,17) -179.9978 estimate D2E/DX2 ! ! D52 D(13,10,11,18) 0.0049 estimate D2E/DX2 ! ! D53 D(16,10,11,6) -126.2487 estimate D2E/DX2 ! ! D54 D(16,10,11,17) 0.0006 estimate D2E/DX2 ! ! D55 D(16,10,11,18) -179.9967 estimate D2E/DX2 ! ! D56 D(11,10,13,12) 0.0074 estimate D2E/DX2 ! ! D57 D(11,10,13,15) -179.9939 estimate D2E/DX2 ! ! D58 D(16,10,13,12) -179.991 estimate D2E/DX2 ! ! D59 D(16,10,13,15) 0.0076 estimate D2E/DX2 ! ! D60 D(10,11,18,2) 74.6089 estimate D2E/DX2 ! ! D61 D(10,11,18,19) -122.6685 estimate D2E/DX2 ! ! D62 D(10,11,18,20) 122.624 estimate D2E/DX2 ! ! D63 D(10,11,18,21) -0.0211 estimate D2E/DX2 ! ! D64 D(17,11,18,2) -105.3887 estimate D2E/DX2 ! ! D65 D(17,11,18,19) 57.3339 estimate D2E/DX2 ! ! D66 D(17,11,18,20) -57.3735 estimate D2E/DX2 ! ! D67 D(17,11,18,21) 179.9814 estimate D2E/DX2 ! ! D68 D(7,12,13,10) -51.1512 estimate D2E/DX2 ! ! D69 D(7,12,13,15) 128.8503 estimate D2E/DX2 ! ! D70 D(14,12,13,10) 179.9959 estimate D2E/DX2 ! ! D71 D(14,12,13,15) -0.0027 estimate D2E/DX2 ! ! D72 D(21,12,13,10) -0.0016 estimate D2E/DX2 ! ! D73 D(21,12,13,15) 179.9998 estimate D2E/DX2 ! ! D74 D(13,12,21,3) -74.1218 estimate D2E/DX2 ! ! D75 D(13,12,21,18) -0.0149 estimate D2E/DX2 ! ! D76 D(13,12,21,22) 122.6322 estimate D2E/DX2 ! ! D77 D(13,12,21,23) -122.6602 estimate D2E/DX2 ! ! D78 D(14,12,21,3) 105.8805 estimate D2E/DX2 ! ! D79 D(14,12,21,18) 179.9874 estimate D2E/DX2 ! ! D80 D(14,12,21,22) -57.3654 estimate D2E/DX2 ! ! D81 D(14,12,21,23) 57.3422 estimate D2E/DX2 ! ! D82 D(2,18,21,3) 0.3052 estimate D2E/DX2 ! ! D83 D(2,18,21,7) -7.5624 estimate D2E/DX2 ! ! D84 D(2,18,21,12) -62.6711 estimate D2E/DX2 ! ! D85 D(2,18,21,22) 175.1796 estimate D2E/DX2 ! ! D86 D(2,18,21,23) 59.4777 estimate D2E/DX2 ! ! D87 D(6,18,21,3) 8.9381 estimate D2E/DX2 ! ! D88 D(6,18,21,7) 1.0705 estimate D2E/DX2 ! ! D89 D(6,18,21,12) -54.0381 estimate D2E/DX2 ! ! D90 D(6,18,21,22) -176.1875 estimate D2E/DX2 ! ! D91 D(6,18,21,23) 68.1106 estimate D2E/DX2 ! ! D92 D(11,18,21,3) 63.0011 estimate D2E/DX2 ! ! D93 D(11,18,21,7) 55.1335 estimate D2E/DX2 ! ! D94 D(11,18,21,12) 0.0249 estimate D2E/DX2 ! ! D95 D(11,18,21,22) -122.1245 estimate D2E/DX2 ! ! D96 D(11,18,21,23) 122.1736 estimate D2E/DX2 ! ! D97 D(19,18,21,3) -174.8479 estimate D2E/DX2 ! ! D98 D(19,18,21,7) 177.2845 estimate D2E/DX2 ! ! D99 D(19,18,21,12) 122.1758 estimate D2E/DX2 ! ! D100 D(19,18,21,22) 0.0265 estimate D2E/DX2 ! ! D101 D(19,18,21,23) -115.6754 estimate D2E/DX2 ! ! D102 D(20,18,21,3) -59.146 estimate D2E/DX2 ! ! D103 D(20,18,21,7) -67.0137 estimate D2E/DX2 ! ! D104 D(20,18,21,12) -122.1223 estimate D2E/DX2 ! ! D105 D(20,18,21,22) 115.7284 estimate D2E/DX2 ! ! D106 D(20,18,21,23) 0.0265 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 -1.389146 -1.251386 1.376025 2 6 0 -1.959859 0.056551 0.922108 3 6 0 -1.976803 0.057696 -0.426427 4 6 0 -1.417703 -1.249458 -0.896758 5 8 0 -1.073072 -2.015419 0.234834 6 1 0 -2.279849 0.818681 1.633428 7 1 0 -2.314548 0.821024 -1.128189 8 8 0 -1.214303 -1.750538 -1.986470 9 8 0 -1.158443 -1.754309 2.459431 10 6 0 -0.295212 1.575497 0.953020 11 6 0 -1.444407 1.501642 1.642199 12 6 0 -1.454531 1.495502 -1.175245 13 6 0 -0.300409 1.572265 -0.494670 14 1 0 -1.471267 1.492276 -2.276203 15 1 0 0.671468 1.634765 -1.005997 16 1 0 0.680302 1.640392 1.457071 17 1 0 -1.453236 1.503300 2.743252 18 6 0 -2.776523 1.413045 0.999312 19 1 0 -3.399306 2.275686 1.366395 20 1 0 -3.281170 0.477606 1.369520 21 6 0 -2.782011 1.410041 -0.522423 22 1 0 -3.407037 2.271519 -0.888426 23 1 0 -3.289736 0.473384 -0.885264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 C 2.303881 1.348642 0.000000 4 C 2.272964 2.303881 1.497483 0.000000 5 O 1.409244 2.356226 2.356226 1.409244 0.000000 6 H 2.268212 1.090510 2.216741 3.379695 3.382973 7 H 3.379695 2.216741 1.090510 2.268212 3.382973 8 O 3.403836 3.504462 2.506960 1.216521 2.241495 9 O 1.216521 2.506960 3.504462 3.403836 2.241495 10 C 3.060538 2.253708 2.652233 3.558375 3.743733 11 C 2.766417 1.694847 2.578302 3.743737 3.806348 12 C 3.749486 2.593227 1.703168 2.759296 3.802683 13 C 3.557788 2.656769 2.260282 3.061395 3.741746 14 H 4.568719 3.539664 2.394840 3.069664 4.332181 15 H 4.272005 3.623842 3.136302 3.563047 4.231657 16 H 3.556904 3.124930 3.621146 4.277074 4.234754 17 H 3.075989 2.380402 3.522891 4.563837 4.337980 18 C 3.027527 1.585237 2.123501 3.539830 3.903914 19 H 4.059688 2.682155 3.187037 4.634140 5.010527 20 H 2.563047 1.457164 2.259009 3.404596 3.518293 21 C 3.553500 2.143486 1.576836 3.012373 3.902267 22 H 4.648707 3.206000 2.675823 4.044107 5.008687 23 H 3.420600 2.282305 1.451593 2.544174 3.516015 6 7 8 9 10 6 H 0.000000 7 H 2.761836 0.000000 8 O 4.565078 2.925767 0.000000 9 O 2.925767 4.565078 4.446254 0.000000 10 C 2.230361 2.996394 4.532972 3.755270 0.000000 11 C 1.079109 2.982521 4.878203 3.369104 1.342040 12 C 3.004643 1.093967 3.354484 4.884650 2.424857 13 C 3.002478 2.241085 3.755222 4.530898 1.447703 14 H 4.048796 1.574686 3.265856 5.750166 3.437718 15 H 4.042627 3.097321 3.997216 5.181080 2.185345 16 H 3.077143 4.040304 5.190945 3.988697 1.099958 17 H 1.543924 4.024352 5.745852 3.283211 2.133345 18 C 1.001028 2.256140 4.622086 3.844771 2.487053 19 H 1.856705 3.084751 5.676831 4.738888 3.208822 20 H 1.090240 2.700156 4.527608 3.267311 3.208548 21 C 2.291193 0.965616 3.819738 4.641178 2.896286 22 H 3.121063 1.831654 4.710703 5.698387 3.682230 23 H 2.735491 1.063418 3.235105 4.548848 3.682541 11 12 13 14 15 11 C 0.000000 12 C 2.817469 0.000000 13 C 2.424857 1.342040 0.000000 14 H 3.918505 1.101089 2.133346 0.000000 15 H 3.392285 2.137267 1.099958 2.495003 0.000000 16 H 2.137268 3.392284 2.185344 4.311440 2.463090 17 H 1.101090 3.918505 3.437718 5.019499 4.311441 18 C 1.481784 2.546205 2.896286 3.526891 3.994880 19 H 2.120576 3.294051 3.682597 4.195185 4.755021 20 H 2.120543 3.293714 3.682176 4.194830 4.754518 21 C 2.546205 1.481784 2.487053 2.191017 3.494404 22 H 3.293734 2.120554 3.208603 2.506063 4.129586 23 H 3.294028 2.120563 3.208765 2.505929 4.129712 16 17 18 19 20 16 H 0.000000 17 H 2.495004 0.000000 18 C 3.494405 2.191018 0.000000 19 H 4.129773 2.505894 1.125503 0.000000 20 H 4.129528 2.506099 1.125509 1.801959 0.000000 21 C 3.994880 3.526892 1.521747 2.167493 2.167496 22 H 4.754578 4.194828 2.167505 2.254837 2.886570 23 H 4.754959 4.195186 2.167482 2.886220 2.254804 21 22 23 21 C 0.000000 22 H 1.125505 0.000000 23 H 1.125506 1.801960 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 1.355973 -1.127903 -0.086048 2 6 0 -0.023196 -0.679457 -0.459201 3 6 0 -0.036536 0.669119 -0.459544 4 6 0 1.333490 1.144950 -0.086626 5 8 0 2.148937 0.016534 0.131760 6 1 0 -0.817955 -1.394005 -0.675971 7 1 0 -0.845274 1.367695 -0.676674 8 8 0 1.850511 2.236799 0.056482 9 8 0 1.894491 -2.209238 0.057614 10 6 0 -1.289206 -0.742043 1.404264 11 6 0 -1.374835 -1.417967 0.248035 12 6 0 -1.390662 1.399363 0.271120 13 6 0 -1.297262 0.705589 1.416120 14 1 0 -1.397850 2.500423 0.267374 15 1 0 -1.224365 1.205712 2.393090 16 1 0 -1.210788 -1.257258 2.372929 17 1 0 -1.369738 -2.518829 0.226253 18 6 0 -1.481610 -0.759830 -1.075272 19 1 0 -2.421493 -1.127770 -1.573265 20 1 0 -0.624951 -1.116168 -1.712397 21 6 0 -1.490469 0.761840 -1.062779 22 1 0 -2.434847 1.126948 -1.554316 23 1 0 -0.638368 1.138523 -1.694282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497307 1.0227559 0.7352009 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 489.5237016412 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=899367. SCF Done: E(RAM1) = 1.16425305896 A.U. after 26 cycles Convg = 0.8424D-08 -V/T = 1.0244 ********************************************************************** 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 -- -1.87729 -1.49914 -1.49528 -1.41717 -1.36018 Alpha occ. eigenvalues -- -1.27313 -1.12244 -1.00269 -0.92417 -0.92320 Alpha occ. eigenvalues -- -0.81473 -0.78548 -0.73798 -0.67959 -0.66222 Alpha occ. eigenvalues -- -0.63764 -0.63632 -0.62303 -0.58790 -0.58059 Alpha occ. eigenvalues -- -0.57098 -0.56248 -0.53749 -0.53249 -0.51670 Alpha occ. eigenvalues -- -0.48258 -0.47625 -0.44435 -0.43379 -0.42270 Alpha occ. eigenvalues -- -0.40204 -0.35521 -0.34581 -0.30633 Alpha virt. eigenvalues -- -0.02158 -0.00988 0.03269 0.04553 0.05367 Alpha virt. eigenvalues -- 0.06030 0.06691 0.06801 0.07518 0.07829 Alpha virt. eigenvalues -- 0.09591 0.09841 0.10735 0.11306 0.12027 Alpha virt. eigenvalues -- 0.12066 0.12925 0.13492 0.14443 0.14514 Alpha virt. eigenvalues -- 0.14621 0.15533 0.16345 0.17426 0.18088 Alpha virt. eigenvalues -- 0.20484 0.23847 0.24087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.660039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.488665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.518721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.657883 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.259802 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.555894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.537017 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.274868 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.275045 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.186333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.117306 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126500 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.177066 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828589 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841556 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841717 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827953 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.923790 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816450 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.166643 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.928312 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.811974 Mulliken atomic charges: 1 1 C 0.339961 2 C -0.488665 3 C -0.518721 4 C 0.342117 5 O -0.259802 6 H 0.444106 7 H 0.462983 8 O -0.274868 9 O -0.275045 10 C -0.186333 11 C -0.117306 12 C -0.126500 13 C -0.177066 14 H 0.171411 15 H 0.158444 16 H 0.158283 17 H 0.172047 18 C -0.177878 19 H 0.076210 20 H 0.183550 21 C -0.166643 22 H 0.071688 23 H 0.188026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339961 2 C -0.488665 3 C -0.518721 4 C 0.342117 5 O -0.259802 8 O -0.274868 9 O -0.275045 10 C -0.028050 11 C 0.054740 12 C 0.044911 13 C -0.018622 18 C 0.525987 21 C 0.556055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7851 Y= -0.0593 Z= -1.5301 Tot= 6.9557 N-N= 4.895237016412D+02 E-N=-8.768680740997D+02 KE=-4.779207889170D+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 0.005432234 -0.003564846 -0.012080159 2 6 0.162845316 -0.312498269 0.042219924 3 6 0.168062337 -0.319596822 -0.038381667 4 6 0.005037179 -0.003842663 0.012187205 5 8 -0.002733335 -0.003970102 0.000158349 6 1 -0.017471179 -0.216923881 0.224644473 7 1 -0.003057623 -0.225210411 -0.238718470 8 8 -0.000100227 -0.003044971 -0.006485896 9 8 0.000008819 -0.003157633 0.006584816 10 6 0.094533435 0.051599931 -0.080291691 11 6 0.145654857 0.117597814 0.051155991 12 6 0.144532194 0.110872379 -0.057870020 13 6 0.092869406 0.050784817 0.078626427 14 1 0.011429456 0.012416733 -0.021547199 15 1 0.000002965 -0.001065859 -0.000592029 16 1 -0.000025121 -0.001047560 0.000558649 17 1 0.012136719 0.014325047 0.023069600 18 6 -0.264911639 0.352494952 -0.124492109 19 1 -0.010712695 0.013377479 -0.004964460 20 1 -0.125747157 -0.007843643 0.018739763 21 6 -0.275752852 0.373943189 0.142271173 22 1 -0.011016311 0.014712681 0.005045164 23 1 -0.131016778 -0.010358361 -0.019837835 ------------------------------------------------------------------- Cartesian Forces: Max 0.373943189 RMS 0.123695555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.233029517 RMS 0.045457186 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 --- 0.00576 0.00613 0.00843 0.00907 0.00936 Eigenvalues --- 0.01007 0.01237 0.01413 0.01742 0.01790 Eigenvalues --- 0.02220 0.02269 0.02295 0.02510 0.02574 Eigenvalues --- 0.05054 0.05309 0.06148 0.06398 0.07041 Eigenvalues --- 0.07275 0.08141 0.10232 0.11071 0.13116 Eigenvalues --- 0.14240 0.14460 0.15331 0.16000 0.16000 Eigenvalues --- 0.17944 0.18148 0.20153 0.21852 0.24165 Eigenvalues --- 0.24247 0.25000 0.25000 0.25501 0.26126 Eigenvalues --- 0.28376 0.30962 0.31012 0.31012 0.31012 Eigenvalues --- 0.31012 0.32241 0.32373 0.33562 0.33562 Eigenvalues --- 0.33687 0.33687 0.34036 0.35689 0.39598 Eigenvalues --- 0.42898 0.45463 0.51594 0.54696 0.96941 Eigenvalues --- 0.969411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.44847412D-01 EMin= 5.75568015D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02711098 RMS(Int)= 0.00056230 Iteration 2 RMS(Cart)= 0.00031687 RMS(Int)= 0.00035907 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00035907 Iteration 1 RMS(Cart)= 0.00010565 RMS(Int)= 0.00008448 Iteration 2 RMS(Cart)= 0.00005667 RMS(Int)= 0.00009440 Iteration 3 RMS(Cart)= 0.00003040 RMS(Int)= 0.00010642 Iteration 4 RMS(Cart)= 0.00001631 RMS(Int)= 0.00011420 Iteration 5 RMS(Cart)= 0.00000875 RMS(Int)= 0.00011868 Iteration 6 RMS(Cart)= 0.00000469 RMS(Int)= 0.00012115 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00012250 Iteration 8 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012323 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00012362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 0.00448 0.00000 0.00295 0.00302 2.83285 R2 2.66309 0.00934 0.00000 0.00348 0.00331 2.66639 R3 2.29889 0.00717 0.00000 0.00221 0.00221 2.30110 R4 2.54856 0.11912 0.00000 0.06710 0.06693 2.61550 R5 2.06076 0.08160 0.00000 0.02266 0.02272 2.08349 R6 3.20280 0.13878 0.00000 0.00000 0.00000 3.20279 R7 2.99566 0.22876 0.00000 0.11283 0.11364 3.10931 R8 2.82983 0.00379 0.00000 0.00267 0.00273 2.83256 R9 2.06076 0.08547 0.00000 0.02591 0.02599 2.08675 R10 3.21852 0.13967 0.00000 0.00000 0.00000 3.21852 R11 2.97979 0.23303 0.00000 0.11429 0.11515 3.09494 R12 2.66309 0.00917 0.00000 0.00346 0.00328 2.66636 R13 2.29889 0.00705 0.00000 0.00217 0.00217 2.30106 R14 2.03922 0.12517 0.00000 0.04256 0.04331 2.08253 R15 1.89167 0.18492 0.00000 0.10108 0.10207 1.99374 R16 2.06730 0.12030 0.00000 0.03950 0.04027 2.10757 R17 1.82475 0.19682 0.00000 0.10427 0.10528 1.93003 R18 2.53609 0.09995 0.00000 0.03833 0.03845 2.57454 R19 2.73576 -0.04656 0.00000 -0.03605 -0.03580 2.69996 R20 2.07862 0.00017 0.00000 0.00010 0.00010 2.07871 R21 2.08076 0.02299 0.00000 0.01282 0.01282 2.09358 R22 2.80017 0.14546 0.00000 0.05840 0.05882 2.85899 R23 2.53609 0.09947 0.00000 0.03766 0.03779 2.57388 R24 2.08076 0.02133 0.00000 0.01190 0.01190 2.09265 R25 2.80017 0.14967 0.00000 0.05904 0.05951 2.85968 R26 2.07862 0.00022 0.00000 0.00012 0.00012 2.07874 R27 2.12689 0.01456 0.00000 0.00839 0.00839 2.13529 R28 2.12690 0.06906 0.00000 0.03982 0.03982 2.16672 R29 2.87569 0.06210 0.00000 0.03049 0.03062 2.90631 R30 2.12690 0.01574 0.00000 0.00907 0.00907 2.13597 R31 2.12690 0.07412 0.00000 0.04273 0.04273 2.16963 A1 1.88973 0.00460 0.00000 0.00345 0.00359 1.89332 A2 2.35084 -0.00277 0.00000 -0.00202 -0.00209 2.34875 A3 2.04262 -0.00184 0.00000 -0.00144 -0.00151 2.04111 A4 1.88454 -0.01502 0.00000 -0.00899 -0.00906 1.87548 A5 2.12295 0.00894 0.00000 0.00206 0.00221 2.12516 A6 2.76241 0.02822 0.00000 0.01774 0.01747 2.77988 A7 2.27569 0.00608 0.00000 0.00694 0.00680 2.28249 A8 1.61231 -0.01094 0.00000 -0.00716 -0.00683 1.60547 A9 1.88454 -0.01311 0.00000 -0.00826 -0.00831 1.87623 A10 2.27569 0.00603 0.00000 0.00639 0.00625 2.28194 A11 1.63887 -0.01667 0.00000 -0.00929 -0.00894 1.62993 A12 2.12295 0.00709 0.00000 0.00188 0.00200 2.12496 A13 2.73929 0.03166 0.00000 0.01887 0.01856 2.75785 A14 1.88973 0.00383 0.00000 0.00315 0.00327 1.89300 A15 2.35084 -0.00240 0.00000 -0.00188 -0.00194 2.34890 A16 2.04262 -0.00143 0.00000 -0.00127 -0.00133 2.04129 A17 1.87624 0.01970 0.00000 0.01066 0.01051 1.88675 A18 1.79306 -0.01768 0.00000 -0.03977 -0.03917 1.75389 A19 1.78827 -0.01609 0.00000 -0.03947 -0.03889 1.74938 A20 2.10636 0.01627 0.00000 0.00355 0.00335 2.10972 A21 2.12628 -0.00870 0.00000 -0.00218 -0.00208 2.12420 A22 2.05055 -0.00758 0.00000 -0.00137 -0.00127 2.04927 A23 2.33728 -0.00126 0.00000 0.01282 0.01236 2.34964 A24 1.57367 -0.00123 0.00000 -0.00664 -0.00652 1.56714 A25 2.11800 -0.01206 0.00000 -0.01629 -0.01614 2.10185 A26 2.15352 -0.00355 0.00000 0.00882 0.00863 2.16215 A27 2.01167 0.01561 0.00000 0.00747 0.00720 2.01887 A28 2.33162 -0.00074 0.00000 0.01399 0.01355 2.34517 A29 1.60005 -0.00328 0.00000 -0.00766 -0.00758 1.59247 A30 2.11800 -0.01149 0.00000 -0.01633 -0.01617 2.10182 A31 2.15352 -0.00696 0.00000 0.00825 0.00803 2.16155 A32 2.01167 0.01845 0.00000 0.00808 0.00782 2.01949 A33 2.10636 0.01829 0.00000 0.00413 0.00393 2.11030 A34 2.05055 -0.00856 0.00000 -0.00165 -0.00155 2.04900 A35 2.12627 -0.00972 0.00000 -0.00248 -0.00238 2.12389 A36 1.16925 -0.02946 0.00000 -0.04011 -0.03914 1.13011 A37 2.84658 -0.00255 0.00000 0.00242 0.00247 2.84905 A38 1.08807 0.03286 0.00000 0.03568 0.03544 1.12351 A39 1.52224 0.01316 0.00000 0.00803 0.00770 1.52994 A40 2.12119 0.03049 0.00000 0.02388 0.02328 2.14447 A41 1.07085 0.01082 0.00000 0.01029 0.01102 1.08186 A42 2.25761 -0.02011 0.00000 -0.01436 -0.01412 2.24349 A43 1.88611 0.02581 0.00000 0.03444 0.03370 1.91982 A44 1.88606 0.02095 0.00000 0.01052 0.01097 1.89703 A45 2.02330 -0.01305 0.00000 -0.01262 -0.01249 2.01080 A46 1.85629 -0.02660 0.00000 -0.02495 -0.02482 1.83148 A47 1.90251 -0.00915 0.00000 -0.00833 -0.00818 1.89434 A48 1.90251 0.00059 0.00000 -0.00038 -0.00066 1.90185 A49 1.17972 -0.03179 0.00000 -0.04107 -0.04007 1.13965 A50 1.50973 0.01445 0.00000 0.00842 0.00808 1.51781 A51 2.85715 -0.00227 0.00000 0.00335 0.00341 2.86056 A52 1.08858 0.03300 0.00000 0.03610 0.03586 1.12444 A53 2.24822 -0.01888 0.00000 -0.01366 -0.01340 2.23482 A54 2.13144 0.03037 0.00000 0.02401 0.02340 2.15484 A55 1.05699 0.01261 0.00000 0.01142 0.01215 1.06914 A56 2.02330 -0.01100 0.00000 -0.01213 -0.01199 2.01131 A57 1.88608 0.02755 0.00000 0.03559 0.03484 1.92092 A58 1.88609 0.01879 0.00000 0.01002 0.01049 1.89658 A59 1.90253 -0.01062 0.00000 -0.00949 -0.00934 1.89319 A60 1.90249 0.00047 0.00000 -0.00020 -0.00051 1.90198 A61 1.85630 -0.02680 0.00000 -0.02515 -0.02503 1.83126 D1 -0.00011 -0.00101 0.00000 -0.00012 -0.00007 -0.00017 D2 -3.14105 -0.00357 0.00000 -0.01056 -0.01107 3.13107 D3 2.77102 0.00422 0.00000 0.00445 0.00469 2.77571 D4 3.14141 0.00008 0.00000 0.00218 0.00227 -3.13950 D5 0.00047 -0.00247 0.00000 -0.00827 -0.00873 -0.00826 D6 -0.37064 0.00532 0.00000 0.00674 0.00702 -0.36362 D7 0.00017 0.00184 0.00000 0.00008 0.00000 0.00017 D8 -3.14136 0.00097 0.00000 -0.00176 -0.00187 3.13995 D9 0.00000 -0.00019 0.00000 0.00011 0.00010 0.00010 D10 -3.14086 -0.00231 0.00000 -0.01149 -0.01216 3.13016 D11 3.01307 0.01082 0.00000 0.00729 0.00722 3.02028 D12 3.14086 0.00266 0.00000 0.01178 0.01245 -3.12987 D13 0.00000 0.00055 0.00000 0.00018 0.00019 0.00019 D14 -0.12925 0.01367 0.00000 0.01896 0.01957 -0.10969 D15 -3.00706 -0.01167 0.00000 -0.00755 -0.00746 -3.01452 D16 0.13527 -0.01378 0.00000 -0.01915 -0.01973 0.11554 D17 0.00601 -0.00066 0.00000 -0.00036 -0.00035 0.00566 D18 1.73974 0.02896 0.00000 0.01315 0.01352 1.75326 D19 -1.40104 0.02578 0.00000 0.00012 -0.00034 -1.40137 D20 1.39726 0.00971 0.00000 0.00325 0.00308 1.40034 D21 0.06732 0.01502 0.00000 0.02038 0.01984 0.08716 D22 -0.82061 -0.01920 0.00000 -0.01823 -0.01761 -0.83822 D23 -2.79592 -0.00300 0.00000 -0.00315 -0.00334 -2.79926 D24 -2.09623 0.01304 0.00000 0.00660 0.00662 -2.08961 D25 2.85703 0.01834 0.00000 0.02373 0.02338 2.88040 D26 1.96909 -0.01588 0.00000 -0.01487 -0.01407 1.95502 D27 -0.00622 0.00032 0.00000 0.00020 0.00020 -0.00602 D28 0.00011 0.00134 0.00000 -0.00007 -0.00011 0.00000 D29 -3.14141 -0.00035 0.00000 -0.00239 -0.00247 3.13930 D30 3.14105 0.00323 0.00000 0.01031 0.01082 -3.13132 D31 -0.00047 0.00154 0.00000 0.00800 0.00846 0.00799 D32 -2.80879 -0.00200 0.00000 -0.00373 -0.00398 -2.81277 D33 0.33288 -0.00369 0.00000 -0.00605 -0.00634 0.32654 D34 1.42759 -0.02918 0.00000 -0.00133 -0.00083 1.42675 D35 -1.71319 -0.03153 0.00000 -0.01429 -0.01458 -1.72778 D36 2.08699 -0.00962 0.00000 -0.00509 -0.00509 2.08190 D37 -0.00627 0.00034 0.00000 0.00021 0.00021 -0.00606 D38 -2.84211 -0.01778 0.00000 -0.02306 -0.02273 -2.86484 D39 -1.98886 0.01819 0.00000 0.01615 0.01531 -1.97354 D40 -1.37124 -0.00747 0.00000 -0.00229 -0.00210 -1.37334 D41 2.81868 0.00249 0.00000 0.00301 0.00321 2.82189 D42 -0.01716 -0.01563 0.00000 -0.02026 -0.01973 -0.03689 D43 0.83610 0.02033 0.00000 0.01895 0.01831 0.85440 D44 -0.00017 -0.00196 0.00000 -0.00001 0.00006 -0.00011 D45 3.14136 -0.00061 0.00000 0.00184 0.00195 -3.13987 D46 0.07480 -0.02229 0.00000 -0.02092 -0.02058 0.05421 D47 -2.30710 0.00148 0.00000 0.00337 0.00390 -2.30320 D48 -0.12801 0.02801 0.00000 0.02295 0.02260 -0.10541 D49 2.28564 0.00202 0.00000 -0.00166 -0.00224 2.28340 D50 0.93817 0.03122 0.00000 0.02373 0.02379 0.96196 D51 -3.14155 0.00711 0.00000 0.00235 0.00218 -3.13937 D52 0.00009 -0.02548 0.00000 -0.02605 -0.02609 -0.02601 D53 -2.20346 0.02827 0.00000 0.02420 0.02429 -2.17916 D54 0.00001 0.00416 0.00000 0.00282 0.00268 0.00269 D55 -3.14154 -0.02843 0.00000 -0.02559 -0.02559 3.11606 D56 0.00013 -0.00009 0.00000 0.00022 0.00020 0.00033 D57 -3.14149 -0.00329 0.00000 0.00040 0.00042 -3.14107 D58 -3.14144 0.00273 0.00000 -0.00023 -0.00028 3.14147 D59 0.00013 -0.00047 0.00000 -0.00005 -0.00006 0.00007 D60 1.30217 0.02901 0.00000 0.01681 0.01711 1.31928 D61 -2.14097 0.02418 0.00000 0.01710 0.01736 -2.12361 D62 2.14019 0.03146 0.00000 0.02337 0.02321 2.16340 D63 -0.00037 0.02333 0.00000 0.02442 0.02427 0.02390 D64 -1.83938 -0.00177 0.00000 -0.01002 -0.00994 -1.84932 D65 1.00067 -0.00659 0.00000 -0.00973 -0.00969 0.99098 D66 -1.00136 0.00068 0.00000 -0.00346 -0.00384 -1.00520 D67 3.14127 -0.00744 0.00000 -0.00241 -0.00278 3.13849 D68 -0.89276 -0.03498 0.00000 -0.02461 -0.02470 -0.91746 D69 2.24886 -0.03163 0.00000 -0.02479 -0.02493 2.22393 D70 3.14152 -0.00734 0.00000 -0.00240 -0.00221 3.13931 D71 -0.00005 -0.00400 0.00000 -0.00259 -0.00244 -0.00249 D72 -0.00003 0.02681 0.00000 0.02616 0.02621 0.02618 D73 3.14159 0.03015 0.00000 0.02598 0.02598 -3.11562 D74 -1.29367 -0.03115 0.00000 -0.01733 -0.01758 -1.31125 D75 -0.00026 -0.02667 0.00000 -0.02551 -0.02535 -0.02561 D76 2.14034 -0.02664 0.00000 -0.01847 -0.01871 2.12163 D77 -2.14082 -0.03437 0.00000 -0.02464 -0.02446 -2.16529 D78 1.84796 0.00110 0.00000 0.00965 0.00962 1.85758 D79 3.14137 0.00557 0.00000 0.00146 0.00185 -3.13996 D80 -1.00122 0.00560 0.00000 0.00850 0.00849 -0.99272 D81 1.00081 -0.00212 0.00000 0.00233 0.00274 1.00355 D82 0.00533 -0.00045 0.00000 -0.00024 -0.00024 0.00509 D83 -0.13199 0.02593 0.00000 0.02891 0.02785 -0.10414 D84 -1.09382 0.02449 0.00000 0.03854 0.03753 -1.05628 D85 3.05746 0.00433 0.00000 0.00769 0.00753 3.06499 D86 1.03808 0.04183 0.00000 0.04297 0.04243 1.08051 D87 0.15600 -0.02811 0.00000 -0.03020 -0.02913 0.12687 D88 0.01868 -0.00173 0.00000 -0.00106 -0.00104 0.01765 D89 -0.94314 -0.00318 0.00000 0.00858 0.00864 -0.93450 D90 -3.07505 -0.02333 0.00000 -0.02227 -0.02136 -3.09641 D91 1.18875 0.01417 0.00000 0.01300 0.01354 1.20229 D92 1.09958 -0.02289 0.00000 -0.03804 -0.03705 1.06253 D93 0.96226 0.00348 0.00000 -0.00889 -0.00896 0.95330 D94 0.00043 0.00204 0.00000 0.00075 0.00072 0.00116 D95 -2.13147 -0.01811 0.00000 -0.03010 -0.02928 -2.16075 D96 2.13233 0.01938 0.00000 0.00517 0.00562 2.13795 D97 -3.05167 -0.00535 0.00000 -0.00814 -0.00798 -3.05965 D98 3.09420 0.02103 0.00000 0.02101 0.02011 3.11431 D99 2.13237 0.01958 0.00000 0.03064 0.02979 2.16216 D100 0.00046 -0.00057 0.00000 -0.00021 -0.00021 0.00025 D101 -2.01892 0.03693 0.00000 0.03506 0.03469 -1.98423 D102 -1.03229 -0.04172 0.00000 -0.04264 -0.04210 -1.07439 D103 -1.16961 -0.01535 0.00000 -0.01349 -0.01401 -1.18362 D104 -2.13144 -0.01679 0.00000 -0.00385 -0.00433 -2.13576 D105 2.01984 -0.03694 0.00000 -0.03470 -0.03433 1.98551 D106 0.00046 0.00055 0.00000 0.00057 0.00057 0.00103 Item Value Threshold Converged? Maximum Force 0.187156 0.000450 NO RMS Force 0.040684 0.000300 NO Maximum Displacement 0.146643 0.001800 NO RMS Displacement 0.027050 0.001200 NO Predicted change in Energy=-1.784572D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360611 -1.262065 1.381790 2 6 0 -1.952345 0.042425 0.939754 3 6 0 -1.968934 0.043077 -0.444207 4 6 0 -1.388329 -1.260608 -0.902554 5 8 0 -1.034982 -2.016891 0.235007 6 1 0 -2.294867 0.799539 1.664349 7 1 0 -2.329298 0.802481 -1.160334 8 8 0 -1.175889 -1.766546 -1.989575 9 8 0 -1.121702 -1.769536 2.462606 10 6 0 -0.275589 1.562730 0.943276 11 6 0 -1.440111 1.494924 1.647119 12 6 0 -1.450318 1.488654 -1.180494 13 6 0 -0.281093 1.559349 -0.485469 14 1 0 -1.445344 1.488762 -2.287868 15 1 0 0.691882 1.615657 -0.995566 16 1 0 0.701131 1.621497 1.445852 17 1 0 -1.427274 1.500181 2.754907 18 6 0 -2.810364 1.444721 1.007751 19 1 0 -3.436851 2.313419 1.367826 20 1 0 -3.357369 0.509902 1.383969 21 6 0 -2.815947 1.442172 -0.530188 22 1 0 -3.445263 2.310449 -0.887469 23 1 0 -3.367336 0.505469 -0.899961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499080 0.000000 3 C 2.325450 1.384061 0.000000 4 C 2.284513 2.325965 1.498926 0.000000 5 O 1.410995 2.361992 2.361581 1.410980 0.000000 6 H 2.280984 1.102533 2.263730 3.413943 3.400383 7 H 3.415129 2.264984 1.104263 2.282151 3.401631 8 O 3.413902 3.529339 2.508349 1.217669 2.243054 9 O 1.217689 2.508436 3.528871 3.413854 2.242967 10 C 3.057620 2.263371 2.664934 3.551974 3.727199 11 C 2.770868 1.694845 2.600223 3.754527 3.806709 12 C 3.760293 2.615160 1.703166 2.763971 3.803287 13 C 3.551393 2.669345 2.269271 3.058119 3.725174 14 H 4.587006 3.573022 2.400675 3.079185 4.338536 15 H 4.259792 3.634894 3.139577 3.550891 4.206158 16 H 3.545393 3.128983 3.632214 4.264667 4.209287 17 H 3.085433 2.386531 3.556807 4.582630 4.344374 18 C 3.093280 1.645374 2.186503 3.604200 3.966343 19 H 4.134617 2.746711 3.254643 4.703694 5.079748 20 H 2.669628 1.545947 2.342628 3.498573 3.619154 21 C 3.617535 2.205862 1.637770 3.079248 3.965158 22 H 4.717856 3.272840 2.741715 4.121122 5.078905 23 H 3.515325 2.366678 1.541767 2.652452 3.618056 6 7 8 9 10 6 H 0.000000 7 H 2.824895 0.000000 8 O 4.603049 2.935625 0.000000 9 O 2.934907 4.604266 4.452512 0.000000 10 C 2.275938 3.036590 4.527277 3.758759 0.000000 11 C 1.102028 3.025215 4.892090 3.379808 1.362389 12 C 3.046518 1.115278 3.365449 4.898568 2.428142 13 C 3.042090 2.285485 3.758267 4.525400 1.428759 14 H 4.100822 1.588612 3.280032 5.769598 3.437163 15 H 4.081894 3.133039 3.989476 5.167937 2.167465 16 H 3.114379 4.080012 5.177277 3.981910 1.100008 17 H 1.559787 4.077934 5.765831 3.296948 2.147626 18 C 1.055043 2.311816 4.686972 3.911474 2.538340 19 H 1.919345 3.146617 5.747191 4.819646 3.276791 20 H 1.136403 2.759712 4.617561 3.370089 3.286339 21 C 2.345313 1.021330 3.887862 4.705566 2.939226 22 H 3.180885 1.895731 4.794432 5.767860 3.735979 23 H 2.795059 1.110645 3.339423 4.639545 3.751563 11 12 13 14 15 11 C 0.000000 12 C 2.827639 0.000000 13 C 2.428045 1.362038 0.000000 14 H 3.934996 1.107385 2.146883 0.000000 15 H 3.397610 2.153914 1.100022 2.500776 0.000000 16 H 2.154401 3.397657 2.167632 4.308787 2.441443 17 H 1.107875 3.935486 3.437625 5.042821 4.309316 18 C 1.512913 2.576834 2.939398 3.567398 4.038344 19 H 2.175985 3.334740 3.736594 4.243850 4.808215 20 H 2.171496 3.342345 3.749615 4.253986 4.825071 21 C 2.576116 1.513275 2.537956 2.229387 3.542815 22 H 3.333144 2.177387 3.276847 2.576037 4.196473 23 H 3.343776 2.172627 3.287456 2.566555 4.209383 16 17 18 19 20 16 H 0.000000 17 H 2.501689 0.000000 18 C 3.543131 2.229028 0.000000 19 H 4.196158 2.573665 1.129945 0.000000 20 H 4.208431 2.566201 1.146578 1.805340 0.000000 21 C 4.038159 3.567019 1.537951 2.178772 2.196875 22 H 4.807455 4.242136 2.178173 2.255312 2.899849 23 H 4.827088 4.255744 2.198131 2.901099 2.283957 21 22 23 21 C 0.000000 22 H 1.130306 0.000000 23 H 1.148117 1.806704 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 1.363245 -1.133640 -0.103777 2 6 0 -0.025000 -0.697225 -0.463717 3 6 0 -0.038261 0.686773 -0.463770 4 6 0 1.340924 1.150764 -0.104132 5 8 0 2.153753 0.016437 0.104376 6 1 0 -0.823595 -1.424998 -0.683201 7 1 0 -0.852345 1.399750 -0.683604 8 8 0 1.867541 2.240023 0.033374 9 8 0 1.911219 -2.212275 0.034203 10 6 0 -1.243121 -0.731727 1.443596 11 6 0 -1.366196 -1.422849 0.275989 12 6 0 -1.381830 1.404661 0.297960 13 6 0 -1.250868 0.696971 1.454321 14 1 0 -1.388979 2.511879 0.315838 15 1 0 -1.147143 1.196450 2.428903 16 1 0 -1.133991 -1.244887 2.410433 17 1 0 -1.361352 -2.530713 0.276562 18 6 0 -1.550615 -0.768916 -1.075775 19 1 0 -2.509341 -1.130267 -1.552269 20 1 0 -0.717896 -1.131056 -1.775830 21 6 0 -1.559972 0.768960 -1.063712 22 1 0 -2.523857 1.124930 -1.534672 23 1 0 -0.731436 1.152804 -1.759675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321887 1.0044047 0.7275750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.4532200739 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=899367. SCF Done: E(RAM1) = 0.988297056344 A.U. after 19 cycles Convg = 0.7189D-08 -V/T = 1.0208 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 0.004209918 0.002514313 -0.017016650 2 6 0.143392818 -0.263151501 0.021548681 3 6 0.147664993 -0.268179164 -0.020523670 4 6 0.003883888 0.002307297 0.017280831 5 8 -0.004322018 -0.002085553 0.000239211 6 1 -0.034793914 -0.198648868 0.185328398 7 1 -0.024296889 -0.205101024 -0.193930419 8 8 -0.000433515 -0.002503884 -0.004758117 9 8 -0.000400305 -0.002554268 0.004809667 10 6 0.075752802 0.050058099 -0.073083537 11 6 0.115917572 0.088330724 0.025464012 12 6 0.114829225 0.082642739 -0.030622362 13 6 0.074915076 0.049466343 0.071876004 14 1 0.009674339 0.012139490 -0.014590983 15 1 -0.000838674 -0.001556892 -0.002164347 16 1 -0.000877673 -0.001510210 0.002147984 17 1 0.010428713 0.013968215 0.015676709 18 6 -0.213108477 0.298850626 -0.104410785 19 1 -0.002877188 0.008894998 -0.004855429 20 1 -0.095523292 0.006440562 0.007625285 21 6 -0.221077801 0.314572728 0.117431990 22 1 -0.002913911 0.009691608 0.004852431 23 1 -0.099205688 0.005413623 -0.008324907 ------------------------------------------------------------------- Cartesian Forces: Max 0.314572728 RMS 0.103401735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.197002712 RMS 0.037089132 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= -1.76D-01 DEPred=-1.78D-01 R= 9.86D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0353D+00 Trust test= 9.86D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05248784 RMS(Int)= 0.00353754 Iteration 2 RMS(Cart)= 0.00296841 RMS(Int)= 0.00198917 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00198914 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00198914 Iteration 1 RMS(Cart)= 0.00060114 RMS(Int)= 0.00045676 Iteration 2 RMS(Cart)= 0.00031484 RMS(Int)= 0.00051054 Iteration 3 RMS(Cart)= 0.00016486 RMS(Int)= 0.00057395 Iteration 4 RMS(Cart)= 0.00008632 RMS(Int)= 0.00061384 Iteration 5 RMS(Cart)= 0.00004519 RMS(Int)= 0.00063619 Iteration 6 RMS(Cart)= 0.00002366 RMS(Int)= 0.00064824 Iteration 7 RMS(Cart)= 0.00001239 RMS(Int)= 0.00065464 Iteration 8 RMS(Cart)= 0.00000648 RMS(Int)= 0.00065801 Iteration 9 RMS(Cart)= 0.00000339 RMS(Int)= 0.00065979 Iteration 10 RMS(Cart)= 0.00000178 RMS(Int)= 0.00066072 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00066120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83285 -0.00227 0.00604 0.00000 0.00639 2.83924 R2 2.66639 0.00129 0.00662 0.00000 0.00569 2.67209 R3 2.30110 0.00525 0.00441 0.00000 0.00441 2.30551 R4 2.61550 0.08025 0.13386 0.00000 0.13278 2.74828 R5 2.08349 0.06289 0.04544 0.00000 0.04639 2.12988 R6 3.20279 0.11293 -0.00001 0.00000 0.00000 3.20279 R7 3.10931 0.19376 0.22728 0.00000 0.23116 3.34047 R8 2.83256 -0.00290 0.00545 0.00000 0.00575 2.83831 R9 2.08675 0.06522 0.05198 0.00000 0.05302 2.13977 R10 3.21852 0.11288 -0.00001 0.00000 0.00000 3.21852 R11 3.09494 0.19700 0.23030 0.00000 0.23446 3.32940 R12 2.66636 0.00124 0.00656 0.00000 0.00559 2.67196 R13 2.30106 0.00521 0.00434 0.00000 0.00434 2.30540 R14 2.08253 0.10747 0.08662 0.00000 0.09018 2.17271 R15 1.99374 0.15527 0.20415 0.00000 0.20914 2.20288 R16 2.10757 0.10334 0.08055 0.00000 0.08422 2.19179 R17 1.93003 0.16443 0.21057 0.00000 0.21561 2.14564 R18 2.57454 0.07639 0.07691 0.00000 0.07768 2.65223 R19 2.69996 -0.05063 -0.07160 0.00000 -0.07011 2.62986 R20 2.07871 0.00012 0.00019 0.00000 0.00019 2.07891 R21 2.09358 0.01586 0.02564 0.00000 0.02564 2.11922 R22 2.85899 0.11156 0.11765 0.00000 0.11949 2.97848 R23 2.57388 0.07634 0.07558 0.00000 0.07635 2.65023 R24 2.09265 0.01464 0.02379 0.00000 0.02379 2.11645 R25 2.85968 0.11473 0.11902 0.00000 0.12111 2.98079 R26 2.07874 0.00018 0.00024 0.00000 0.00024 2.07898 R27 2.13529 0.00689 0.01679 0.00000 0.01679 2.15208 R28 2.16672 0.04282 0.07963 0.00000 0.07963 2.24635 R29 2.90631 0.03221 0.06124 0.00000 0.06200 2.96831 R30 2.13597 0.00753 0.01815 0.00000 0.01815 2.15412 R31 2.16963 0.04591 0.08546 0.00000 0.08546 2.25509 A1 1.89332 0.00615 0.00719 0.00000 0.00789 1.90121 A2 2.34875 -0.00341 -0.00417 0.00000 -0.00453 2.34422 A3 2.04111 -0.00274 -0.00301 0.00000 -0.00338 2.03773 A4 1.87548 -0.01191 -0.01813 0.00000 -0.01845 1.85703 A5 2.12516 0.00805 0.00442 0.00000 0.00531 2.13047 A6 2.77988 0.02232 0.03494 0.00000 0.03334 2.81322 A7 2.28249 0.00378 0.01360 0.00000 0.01252 2.29501 A8 1.60547 -0.00853 -0.01367 0.00000 -0.01188 1.59360 A9 1.87623 -0.01030 -0.01662 0.00000 -0.01683 1.85940 A10 2.28194 0.00361 0.01250 0.00000 0.01145 2.29339 A11 1.62993 -0.01291 -0.01788 0.00000 -0.01593 1.61400 A12 2.12496 0.00662 0.00401 0.00000 0.00478 2.12973 A13 2.75785 0.02481 0.03712 0.00000 0.03529 2.79314 A14 1.89300 0.00545 0.00655 0.00000 0.00716 1.90016 A15 2.34890 -0.00304 -0.00388 0.00000 -0.00419 2.34471 A16 2.04129 -0.00242 -0.00267 0.00000 -0.00299 2.03830 A17 1.88675 0.01062 0.02102 0.00000 0.02022 1.90697 A18 1.75389 -0.01354 -0.07834 0.00000 -0.07475 1.67915 A19 1.74938 -0.01232 -0.07779 0.00000 -0.07431 1.67507 A20 2.10972 0.01088 0.00670 0.00000 0.00548 2.11519 A21 2.12420 -0.00788 -0.00416 0.00000 -0.00354 2.12065 A22 2.04927 -0.00300 -0.00255 0.00000 -0.00194 2.04734 A23 2.34964 -0.00075 0.02473 0.00000 0.02229 2.37193 A24 1.56714 -0.00118 -0.01305 0.00000 -0.01244 1.55471 A25 2.10185 -0.01083 -0.03229 0.00000 -0.03143 2.07042 A26 2.16215 -0.00123 0.01726 0.00000 0.01614 2.17829 A27 2.01887 0.01138 0.01440 0.00000 0.01277 2.03164 A28 2.34517 -0.00027 0.02710 0.00000 0.02469 2.36986 A29 1.59247 -0.00297 -0.01516 0.00000 -0.01473 1.57775 A30 2.10182 -0.01021 -0.03235 0.00000 -0.03141 2.07041 A31 2.16155 -0.00386 0.01606 0.00000 0.01480 2.17635 A32 2.01949 0.01335 0.01564 0.00000 0.01406 2.03355 A33 2.11030 0.01234 0.00787 0.00000 0.00663 2.11693 A34 2.04900 -0.00373 -0.00310 0.00000 -0.00248 2.04651 A35 2.12389 -0.00861 -0.00477 0.00000 -0.00415 2.11974 A36 1.13011 -0.02182 -0.07827 0.00000 -0.07266 1.05746 A37 2.84905 -0.00338 0.00494 0.00000 0.00541 2.85447 A38 1.12351 0.02664 0.07087 0.00000 0.06934 1.19285 A39 1.52994 0.01013 0.01539 0.00000 0.01356 1.54350 A40 2.14447 0.02454 0.04655 0.00000 0.04309 2.18756 A41 1.08186 0.00818 0.02203 0.00000 0.02601 1.10788 A42 2.24349 -0.01808 -0.02824 0.00000 -0.02653 2.21697 A43 1.91982 0.01826 0.06741 0.00000 0.06325 1.98307 A44 1.89703 0.01996 0.02193 0.00000 0.02431 1.92134 A45 2.01080 -0.01034 -0.02499 0.00000 -0.02417 1.98664 A46 1.83148 -0.02170 -0.04963 0.00000 -0.04876 1.78271 A47 1.89434 -0.00563 -0.01635 0.00000 -0.01571 1.87863 A48 1.90185 -0.00199 -0.00133 0.00000 -0.00274 1.89911 A49 1.13965 -0.02371 -0.08014 0.00000 -0.07433 1.06532 A50 1.51781 0.01131 0.01616 0.00000 0.01425 1.53206 A51 2.86056 -0.00328 0.00681 0.00000 0.00731 2.86787 A52 1.12444 0.02674 0.07173 0.00000 0.07027 1.19472 A53 2.23482 -0.01742 -0.02681 0.00000 -0.02505 2.20977 A54 2.15484 0.02476 0.04679 0.00000 0.04335 2.19818 A55 1.06914 0.00953 0.02431 0.00000 0.02829 1.09743 A56 2.01131 -0.00882 -0.02398 0.00000 -0.02308 1.98823 A57 1.92092 0.01974 0.06967 0.00000 0.06537 1.98629 A58 1.89658 0.01838 0.02098 0.00000 0.02349 1.92007 A59 1.89319 -0.00684 -0.01867 0.00000 -0.01799 1.87520 A60 1.90198 -0.00208 -0.00103 0.00000 -0.00258 1.89940 A61 1.83126 -0.02202 -0.05006 0.00000 -0.04930 1.78197 D1 -0.00017 -0.00061 -0.00013 0.00000 0.00013 -0.00004 D2 3.13107 -0.00764 -0.02214 0.00000 -0.02478 3.10629 D3 2.77571 0.00469 0.00937 0.00000 0.01054 2.78624 D4 -3.13950 0.00128 0.00454 0.00000 0.00504 -3.13446 D5 -0.00826 -0.00574 -0.01747 0.00000 -0.01987 -0.02813 D6 -0.36362 0.00659 0.01404 0.00000 0.01545 -0.34818 D7 0.00017 0.00120 0.00000 0.00000 -0.00041 -0.00024 D8 3.13995 -0.00032 -0.00373 0.00000 -0.00435 3.13560 D9 0.00010 -0.00018 0.00021 0.00000 0.00018 0.00028 D10 3.13016 -0.00740 -0.02432 0.00000 -0.02783 3.10233 D11 3.02028 0.00883 0.01443 0.00000 0.01386 3.03414 D12 -3.12987 0.00769 0.02491 0.00000 0.02845 -3.10141 D13 0.00019 0.00047 0.00038 0.00000 0.00045 0.00064 D14 -0.10969 0.01670 0.03913 0.00000 0.04213 -0.06756 D15 -3.01452 -0.00952 -0.01493 0.00000 -0.01433 -3.02885 D16 0.11554 -0.01674 -0.03946 0.00000 -0.04234 0.07320 D17 0.00566 -0.00050 -0.00071 0.00000 -0.00065 0.00500 D18 1.75326 0.02855 0.02703 0.00000 0.02911 1.78237 D19 -1.40137 0.01961 -0.00067 0.00000 -0.00302 -1.40439 D20 1.40034 0.00721 0.00616 0.00000 0.00534 1.40568 D21 0.08716 0.01222 0.03968 0.00000 0.03665 0.12381 D22 -0.83822 -0.01767 -0.03522 0.00000 -0.03183 -0.87005 D23 -2.79926 -0.00356 -0.00667 0.00000 -0.00760 -2.80686 D24 -2.08961 0.01099 0.01323 0.00000 0.01335 -2.07626 D25 2.88040 0.01599 0.04675 0.00000 0.04466 2.92506 D26 1.95502 -0.01390 -0.02815 0.00000 -0.02382 1.93120 D27 -0.00602 0.00022 0.00041 0.00000 0.00041 -0.00561 D28 0.00000 0.00092 -0.00022 0.00000 -0.00044 -0.00044 D29 3.13930 -0.00141 -0.00494 0.00000 -0.00539 3.13392 D30 -3.13132 0.00737 0.02164 0.00000 0.02427 -3.10705 D31 0.00799 0.00503 0.01692 0.00000 0.01932 0.02731 D32 -2.81277 -0.00307 -0.00796 0.00000 -0.00920 -2.82197 D33 0.32654 -0.00540 -0.01268 0.00000 -0.01415 0.31239 D34 1.42675 -0.02212 -0.00167 0.00000 0.00090 1.42765 D35 -1.72778 -0.03031 -0.02917 0.00000 -0.03088 -1.75866 D36 2.08190 -0.00856 -0.01019 0.00000 -0.01020 2.07170 D37 -0.00606 0.00023 0.00042 0.00000 0.00042 -0.00564 D38 -2.86484 -0.01568 -0.04545 0.00000 -0.04353 -2.90837 D39 -1.97354 0.01561 0.03062 0.00000 0.02613 -1.94741 D40 -1.37334 -0.00557 -0.00420 0.00000 -0.00324 -1.37658 D41 2.82189 0.00322 0.00641 0.00000 0.00738 2.82927 D42 -0.03689 -0.01269 -0.03946 0.00000 -0.03657 -0.07346 D43 0.85440 0.01860 0.03661 0.00000 0.03309 0.88749 D44 -0.00011 -0.00131 0.00013 0.00000 0.00053 0.00042 D45 -3.13987 0.00056 0.00390 0.00000 0.00450 -3.13537 D46 0.05421 -0.01851 -0.04117 0.00000 -0.03912 0.01510 D47 -2.30320 0.00246 0.00780 0.00000 0.01067 -2.29253 D48 -0.10541 0.02242 0.04520 0.00000 0.04310 -0.06232 D49 2.28340 -0.00020 -0.00448 0.00000 -0.00768 2.27571 D50 0.96196 0.02679 0.04759 0.00000 0.04777 1.00972 D51 -3.13937 0.00587 0.00436 0.00000 0.00350 -3.13587 D52 -0.02601 -0.02449 -0.05219 0.00000 -0.05220 -0.07821 D53 -2.17916 0.02525 0.04858 0.00000 0.04890 -2.13026 D54 0.00269 0.00433 0.00536 0.00000 0.00463 0.00732 D55 3.11606 -0.02602 -0.05119 0.00000 -0.05107 3.06499 D56 0.00033 -0.00008 0.00039 0.00000 0.00026 0.00059 D57 -3.14107 -0.00185 0.00083 0.00000 0.00092 -3.14015 D58 3.14147 0.00139 -0.00056 0.00000 -0.00082 3.14064 D59 0.00007 -0.00037 -0.00012 0.00000 -0.00016 -0.00009 D60 1.31928 0.02784 0.03422 0.00000 0.03583 1.35512 D61 -2.12361 0.02270 0.03472 0.00000 0.03634 -2.08727 D62 2.16340 0.02774 0.04641 0.00000 0.04546 2.20886 D63 0.02390 0.02213 0.04854 0.00000 0.04755 0.07145 D64 -1.84932 -0.00152 -0.01988 0.00000 -0.01941 -1.86872 D65 0.99098 -0.00666 -0.01938 0.00000 -0.01891 0.97207 D66 -1.00520 -0.00162 -0.00769 0.00000 -0.00979 -1.01499 D67 3.13849 -0.00723 -0.00556 0.00000 -0.00769 3.13080 D68 -0.91746 -0.02972 -0.04940 0.00000 -0.04975 -0.96720 D69 2.22393 -0.02787 -0.04987 0.00000 -0.05043 2.17350 D70 3.13931 -0.00603 -0.00442 0.00000 -0.00342 3.13589 D71 -0.00249 -0.00419 -0.00488 0.00000 -0.00410 -0.00659 D72 0.02618 0.02543 0.05242 0.00000 0.05248 0.07867 D73 -3.11562 0.02728 0.05196 0.00000 0.05180 -3.06382 D74 -1.31125 -0.02957 -0.03517 0.00000 -0.03649 -1.34774 D75 -0.02561 -0.02465 -0.05069 0.00000 -0.04960 -0.07521 D76 2.12163 -0.02452 -0.03741 0.00000 -0.03884 2.08279 D77 -2.16529 -0.02999 -0.04893 0.00000 -0.04788 -2.21317 D78 1.85758 0.00088 0.01923 0.00000 0.01903 1.87660 D79 -3.13996 0.00580 0.00371 0.00000 0.00591 -3.13405 D80 -0.99272 0.00593 0.01699 0.00000 0.01667 -0.97605 D81 1.00355 0.00046 0.00547 0.00000 0.00763 1.01118 D82 0.00509 -0.00035 -0.00047 0.00000 -0.00046 0.00463 D83 -0.10414 0.02422 0.05571 0.00000 0.04963 -0.05450 D84 -1.05628 0.01767 0.07507 0.00000 0.06925 -0.98704 D85 3.06499 0.00339 0.01506 0.00000 0.01415 3.07914 D86 1.08051 0.03394 0.08486 0.00000 0.08172 1.16223 D87 0.12687 -0.02586 -0.05825 0.00000 -0.05204 0.07483 D88 0.01765 -0.00129 -0.00207 0.00000 -0.00195 0.01570 D89 -0.93450 -0.00785 0.01729 0.00000 0.01767 -0.91684 D90 -3.09641 -0.02212 -0.04272 0.00000 -0.03744 -3.13385 D91 1.20229 0.00843 0.02708 0.00000 0.03014 1.23243 D92 1.06253 -0.01648 -0.07409 0.00000 -0.06839 0.99414 D93 0.95330 0.00809 -0.01791 0.00000 -0.01829 0.93501 D94 0.00116 0.00154 0.00145 0.00000 0.00132 0.00248 D95 -2.16075 -0.01274 -0.05856 0.00000 -0.05378 -2.21454 D96 2.13795 0.01781 0.01124 0.00000 0.01379 2.15174 D97 -3.05965 -0.00429 -0.01596 0.00000 -0.01505 -3.07470 D98 3.11431 0.02028 0.04022 0.00000 0.03504 -3.13384 D99 2.16216 0.01373 0.05958 0.00000 0.05465 2.21681 D100 0.00025 -0.00055 -0.00042 0.00000 -0.00045 -0.00020 D101 -1.98423 0.03000 0.06937 0.00000 0.06712 -1.91711 D102 -1.07439 -0.03381 -0.08419 0.00000 -0.08104 -1.15543 D103 -1.18362 -0.00924 -0.02801 0.00000 -0.03095 -1.21457 D104 -2.13576 -0.01579 -0.00866 0.00000 -0.01134 -2.14710 D105 1.98551 -0.03007 -0.06866 0.00000 -0.06644 1.91907 D106 0.00103 0.00048 0.00114 0.00000 0.00113 0.00216 Item Value Threshold Converged? Maximum Force 0.157143 0.000450 NO RMS Force 0.033303 0.000300 NO Maximum Displacement 0.291522 0.001800 NO RMS Displacement 0.053669 0.001200 NO Predicted change in Energy=-2.476310D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303943 -1.285076 1.392543 2 6 0 -1.935068 0.012832 0.974796 3 6 0 -1.950732 0.012482 -0.479446 4 6 0 -1.329793 -1.284474 -0.913330 5 8 0 -0.960945 -2.021790 0.235383 6 1 0 -2.324038 0.758031 1.725590 7 1 0 -2.357746 0.762108 -1.224124 8 8 0 -1.100203 -1.800219 -1.994815 9 8 0 -1.049654 -1.801883 2.468048 10 6 0 -0.236843 1.539503 0.924118 11 6 0 -1.432746 1.481034 1.656378 12 6 0 -1.443046 1.474456 -1.190544 13 6 0 -0.242919 1.535889 -0.467524 14 1 0 -1.396203 1.479732 -2.309529 15 1 0 0.731700 1.582332 -0.975748 16 1 0 0.741733 1.588453 1.424352 17 1 0 -1.378010 1.492090 2.776432 18 6 0 -2.876599 1.508081 1.024881 19 1 0 -3.509746 2.389017 1.371308 20 1 0 -3.508702 0.578534 1.411452 21 6 0 -2.882297 1.506421 -0.545867 22 1 0 -3.519400 2.388294 -0.886151 23 1 0 -3.521603 0.573916 -0.927680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502464 0.000000 3 C 2.367770 1.454326 0.000000 4 C 2.306018 2.369468 1.501971 0.000000 5 O 1.414007 2.373886 2.372535 1.413940 0.000000 6 H 2.307770 1.127081 2.357411 3.481990 3.436008 7 H 3.485457 2.361211 1.132318 2.311229 3.439666 8 O 3.432357 3.578092 2.511101 1.219964 2.245499 9 O 1.220025 2.511363 3.576531 3.432187 2.245222 10 C 3.055548 2.284133 2.690576 3.541977 3.698850 11 C 2.781648 1.694845 2.643236 3.776511 3.809409 12 C 3.782421 2.658407 1.703165 2.775134 3.806498 13 C 3.541676 2.695062 2.288566 3.055239 3.696853 14 H 4.621473 3.637164 2.410297 3.097518 4.350481 15 H 4.239655 3.657814 3.147409 3.531604 4.161921 16 H 3.527460 3.138463 3.654791 4.243783 4.164927 17 H 3.103753 2.396750 3.621876 4.618006 4.356401 18 C 3.226477 1.767699 2.314529 3.734653 4.093047 19 H 4.285438 2.878035 3.391715 4.844203 5.219380 20 H 2.886930 1.728297 2.514593 3.690942 3.825688 21 C 3.747145 2.332482 1.761840 3.214715 4.092704 22 H 4.857401 3.408233 2.875867 4.276020 5.220381 23 H 3.709084 2.539945 1.727356 2.873647 3.827189 6 7 8 9 10 6 H 0.000000 7 H 2.949909 0.000000 8 O 4.678016 2.956501 0.000000 9 O 2.954396 4.681590 4.463149 0.000000 10 C 2.368426 3.117293 4.518772 3.769514 0.000000 11 C 1.149750 3.109625 4.920204 3.403396 1.403498 12 C 3.129418 1.159846 3.389378 4.926910 2.435355 13 C 3.121838 2.375642 3.767913 4.517645 1.391660 14 H 4.202847 1.617917 3.308284 5.806404 3.435718 15 H 4.161038 3.206109 3.979450 5.146442 2.132932 16 H 3.190502 4.159813 5.154273 3.974009 1.100110 17 H 1.593135 4.182965 5.803557 3.324631 2.176139 18 C 1.165715 2.425635 4.818609 4.046766 2.641866 19 H 2.047323 3.272644 5.889514 4.981819 3.410799 20 H 1.238681 2.881780 4.802289 3.581856 3.444709 21 C 2.455863 1.135424 4.026062 4.836025 3.026612 22 H 3.302702 2.026856 4.962388 5.908289 3.843528 23 H 2.916831 1.215671 3.555062 4.825548 3.892450 11 12 13 14 15 11 C 0.000000 12 C 2.846948 0.000000 13 C 2.435088 1.402440 0.000000 14 H 3.966075 1.119977 2.173983 0.000000 15 H 3.409277 2.187988 1.100150 2.513458 0.000000 16 H 2.189460 3.409390 2.133424 4.304005 2.400129 17 H 1.121445 3.967549 3.437092 5.086008 4.305563 18 C 1.576145 2.638999 3.027262 3.648378 4.126482 19 H 2.284650 3.416250 3.844644 4.340786 4.914191 20 H 2.276859 3.440929 3.887469 4.372700 4.968636 21 C 2.636613 1.577364 2.640705 2.306445 3.640266 22 H 3.411993 2.288887 3.411330 2.712831 4.327754 23 H 3.444349 2.280454 3.447739 2.692087 4.371475 16 17 18 19 20 16 H 0.000000 17 H 2.516092 0.000000 18 C 3.641204 2.305202 0.000000 19 H 4.326522 2.706131 1.138830 0.000000 20 H 4.368787 2.690279 1.188717 1.810928 0.000000 21 C 4.125784 3.647020 1.570759 2.201869 2.254874 22 H 4.912782 4.336271 2.200003 2.257480 2.924778 23 H 4.973668 4.377040 2.258581 2.929177 2.339172 21 22 23 21 C 0.000000 22 H 1.139909 0.000000 23 H 1.193340 1.814855 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 1.378484 -1.144671 -0.139788 2 6 0 -0.027896 -0.732607 -0.470990 3 6 0 -0.040548 0.721663 -0.470667 4 6 0 1.357076 1.161248 -0.140016 5 8 0 2.164264 0.015743 0.048373 6 1 0 -0.834583 -1.486344 -0.697816 7 1 0 -0.865336 1.463405 -0.698018 8 8 0 1.903101 2.245084 -0.015643 9 8 0 1.945133 -2.217867 -0.014805 10 6 0 -1.151668 -0.710806 1.517458 11 6 0 -1.348262 -1.431603 0.329346 12 6 0 -1.362873 1.415243 0.348587 13 6 0 -1.158646 0.680811 1.525761 14 1 0 -1.365291 2.533665 0.407534 15 1 0 -0.996665 1.179711 2.492814 16 1 0 -0.984617 -1.220342 2.478035 17 1 0 -1.339826 -2.552163 0.373089 18 6 0 -1.690957 -0.787245 -1.067649 19 1 0 -2.685623 -1.135614 -1.499174 20 1 0 -0.917497 -1.159865 -1.889817 21 6 0 -1.700945 0.783444 -1.056623 22 1 0 -2.701917 1.121758 -1.484398 23 1 0 -0.931228 1.179238 -1.878172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2003474 0.9672384 0.7111268 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.5443627173 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=899367. SCF Done: E(RAM1) = 0.729813458100 A.U. after 17 cycles Convg = 0.7611D-08 -V/T = 1.0154 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 0.000319096 0.012032798 -0.023925743 2 6 0.114540915 -0.187297670 -0.012505993 3 6 0.116867317 -0.189219027 0.010277453 4 6 0.000162399 0.012040162 0.024487412 5 8 -0.006593312 0.001774900 0.000347645 6 1 -0.054225985 -0.167858509 0.122495099 7 1 -0.048747436 -0.171212238 -0.123846009 8 8 -0.000872305 -0.001076292 -0.000866842 9 8 -0.000973959 -0.001013594 0.000816167 10 6 0.040273914 0.047350961 -0.045474955 11 6 0.072268069 0.044905927 -0.013115447 12 6 0.071098107 0.040982668 0.010492545 13 6 0.040605811 0.046981987 0.045008549 14 1 0.005971836 0.011781601 -0.001662980 15 1 -0.002340191 -0.002117824 -0.005322138 16 1 -0.002403973 -0.002039371 0.005331054 17 1 0.006709814 0.013342039 0.001912524 18 6 -0.138901318 0.213201389 -0.079370393 19 1 0.010682350 0.001008599 -0.004500876 20 1 -0.045388476 0.026804932 -0.007976564 21 6 -0.143531966 0.221111177 0.085368908 22 1 0.011084936 0.000938434 0.004254146 23 1 -0.046605643 0.027576950 0.007776437 ------------------------------------------------------------------- Cartesian Forces: Max 0.221111177 RMS 0.073531820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.140046735 RMS 0.024948736 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. Linear search step of 1.210 exceeds DXMaxT= 0.505 scaled by 0.834 Quartic linear search produced a step of 1.66779. Iteration 1 RMS(Cart)= 0.07532864 RMS(Int)= 0.02165447 Iteration 2 RMS(Cart)= 0.02125285 RMS(Int)= 0.00490489 Iteration 3 RMS(Cart)= 0.00022202 RMS(Int)= 0.00489922 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00489922 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00489922 Iteration 1 RMS(Cart)= 0.00155539 RMS(Int)= 0.00109319 Iteration 2 RMS(Cart)= 0.00077932 RMS(Int)= 0.00122213 Iteration 3 RMS(Cart)= 0.00039035 RMS(Int)= 0.00136669 Iteration 4 RMS(Cart)= 0.00019549 RMS(Int)= 0.00145315 Iteration 5 RMS(Cart)= 0.00009789 RMS(Int)= 0.00149929 Iteration 6 RMS(Cart)= 0.00004902 RMS(Int)= 0.00152303 Iteration 7 RMS(Cart)= 0.00002455 RMS(Int)= 0.00153507 Iteration 8 RMS(Cart)= 0.00001229 RMS(Int)= 0.00154114 Iteration 9 RMS(Cart)= 0.00000616 RMS(Int)= 0.00154419 Iteration 10 RMS(Cart)= 0.00000308 RMS(Int)= 0.00154572 Iteration 11 RMS(Cart)= 0.00000155 RMS(Int)= 0.00154648 Iteration 12 RMS(Cart)= 0.00000077 RMS(Int)= 0.00154686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83924 -0.01467 0.01066 0.00000 0.01141 2.85065 R2 2.67209 -0.01175 0.00949 0.00000 0.00738 2.67947 R3 2.30551 0.00095 0.00736 0.00000 0.00736 2.31288 R4 2.74828 0.01747 0.22145 0.00000 0.21809 2.96637 R5 2.12988 0.03390 0.07737 0.00000 0.08214 2.21201 R6 3.20279 0.07510 0.00000 0.00000 0.00000 3.20279 R7 3.34047 0.13836 0.38553 0.00000 0.39288 3.73334 R8 2.83831 -0.01520 0.00960 0.00000 0.01019 2.84850 R9 2.13977 0.03417 0.08842 0.00000 0.09335 2.23313 R10 3.21852 0.07394 0.00000 0.00000 0.00000 3.21852 R11 3.32940 0.14005 0.39103 0.00000 0.39917 3.72857 R12 2.67196 -0.01159 0.00933 0.00000 0.00713 2.67908 R13 2.30540 0.00106 0.00723 0.00000 0.00723 2.31263 R14 2.17271 0.07773 0.15041 0.00000 0.15724 2.32995 R15 2.20288 0.10757 0.34880 0.00000 0.35951 2.56240 R16 2.19179 0.07464 0.14046 0.00000 0.14763 2.33942 R17 2.14564 0.11236 0.35959 0.00000 0.37027 2.51591 R18 2.65223 0.03211 0.12956 0.00000 0.13173 2.78395 R19 2.62986 -0.04384 -0.11693 0.00000 -0.11284 2.51701 R20 2.07891 0.00019 0.00032 0.00000 0.00032 2.07923 R21 2.11922 0.00237 0.04277 0.00000 0.04277 2.16199 R22 2.97848 0.05617 0.19929 0.00000 0.20222 3.18070 R23 2.65023 0.03269 0.12733 0.00000 0.12945 2.77968 R24 2.11645 0.00197 0.03968 0.00000 0.03969 2.15613 R25 2.98079 0.05761 0.20198 0.00000 0.20547 3.18625 R26 2.07898 0.00030 0.00040 0.00000 0.00041 2.07939 R27 2.15208 -0.00653 0.02800 0.00000 0.02800 2.18008 R28 2.24635 0.00058 0.13281 0.00000 0.13281 2.37916 R29 2.96831 -0.01705 0.10340 0.00000 0.10530 3.07360 R30 2.15412 -0.00674 0.03026 0.00000 0.03026 2.18438 R31 2.25509 0.00093 0.14253 0.00000 0.14253 2.39761 A1 1.90121 0.00791 0.01316 0.00000 0.01464 1.91585 A2 2.34422 -0.00390 -0.00756 0.00000 -0.00831 2.33591 A3 2.03773 -0.00403 -0.00563 0.00000 -0.00641 2.03133 A4 1.85703 -0.00658 -0.03077 0.00000 -0.03127 1.82576 A5 2.13047 0.00678 0.00886 0.00000 0.01115 2.14162 A6 2.81322 0.01325 0.05560 0.00000 0.05124 2.86446 A7 2.29501 -0.00072 0.02088 0.00000 0.01698 2.31198 A8 1.59360 -0.00543 -0.01981 0.00000 -0.01546 1.57813 A9 1.85940 -0.00555 -0.02807 0.00000 -0.02834 1.83106 A10 2.29339 -0.00097 0.01910 0.00000 0.01517 2.30856 A11 1.61400 -0.00769 -0.02656 0.00000 -0.02180 1.59220 A12 2.12973 0.00601 0.00796 0.00000 0.01011 2.13984 A13 2.79314 0.01433 0.05886 0.00000 0.05396 2.84710 A14 1.90016 0.00743 0.01195 0.00000 0.01317 1.91333 A15 2.34471 -0.00359 -0.00699 0.00000 -0.00762 2.33709 A16 2.03830 -0.00386 -0.00498 0.00000 -0.00563 2.03266 A17 1.90697 -0.00322 0.03373 0.00000 0.03181 1.93878 A18 1.67915 -0.00575 -0.12467 0.00000 -0.11454 1.56461 A19 1.67507 -0.00496 -0.12393 0.00000 -0.11392 1.56114 A20 2.11519 0.00216 0.00914 0.00000 0.00562 2.12081 A21 2.12065 -0.00720 -0.00591 0.00000 -0.00415 2.11650 A22 2.04734 0.00503 -0.00323 0.00000 -0.00147 2.04586 A23 2.37193 -0.00123 0.03718 0.00000 0.03133 2.40326 A24 1.55471 -0.00097 -0.02074 0.00000 -0.01919 1.53552 A25 2.07042 -0.00828 -0.05243 0.00000 -0.05024 2.02018 A26 2.17829 0.00200 0.02692 0.00000 0.02389 2.20218 A27 2.03164 0.00441 0.02131 0.00000 0.01672 2.04836 A28 2.36986 -0.00085 0.04117 0.00000 0.03520 2.40506 A29 1.57775 -0.00227 -0.02456 0.00000 -0.02339 1.55436 A30 2.07041 -0.00762 -0.05238 0.00000 -0.04991 2.02051 A31 2.17635 0.00062 0.02468 0.00000 0.02133 2.19769 A32 2.03355 0.00508 0.02345 0.00000 0.01886 2.05240 A33 2.11693 0.00273 0.01106 0.00000 0.00748 2.12441 A34 2.04651 0.00472 -0.00414 0.00000 -0.00235 2.04416 A35 2.11974 -0.00745 -0.00692 0.00000 -0.00513 2.11461 A36 1.05746 -0.01090 -0.12118 0.00000 -0.10654 0.95092 A37 2.85447 -0.00502 0.00903 0.00000 0.01087 2.86534 A38 1.19285 0.01684 0.11565 0.00000 0.11132 1.30418 A39 1.54350 0.00618 0.02261 0.00000 0.01815 1.56165 A40 2.18756 0.01627 0.07187 0.00000 0.06336 2.25091 A41 1.10788 0.00304 0.04338 0.00000 0.05280 1.16068 A42 2.21697 -0.01563 -0.04424 0.00000 -0.03884 2.17812 A43 1.98307 0.00691 0.10549 0.00000 0.09502 2.07809 A44 1.92134 0.01673 0.04054 0.00000 0.04606 1.96740 A45 1.98664 -0.00551 -0.04030 0.00000 -0.03790 1.94874 A46 1.78271 -0.01400 -0.08133 0.00000 -0.07910 1.70361 A47 1.87863 -0.00049 -0.02620 0.00000 -0.02531 1.85332 A48 1.89911 -0.00506 -0.00457 0.00000 -0.00748 1.89163 A49 1.06532 -0.01209 -0.12396 0.00000 -0.10884 0.95647 A50 1.53206 0.00695 0.02377 0.00000 0.01912 1.55118 A51 2.86787 -0.00510 0.01219 0.00000 0.01406 2.88193 A52 1.19472 0.01691 0.11720 0.00000 0.11306 1.30778 A53 2.20977 -0.01590 -0.04178 0.00000 -0.03641 2.17336 A54 2.19818 0.01690 0.07229 0.00000 0.06392 2.26210 A55 1.09743 0.00376 0.04718 0.00000 0.05647 1.15391 A56 1.98823 -0.00481 -0.03850 0.00000 -0.03592 1.95231 A57 1.98629 0.00797 0.10903 0.00000 0.09818 2.08447 A58 1.92007 0.01594 0.03918 0.00000 0.04505 1.96512 A59 1.87520 -0.00114 -0.03000 0.00000 -0.02899 1.84621 A60 1.89940 -0.00510 -0.00431 0.00000 -0.00754 1.89185 A61 1.78197 -0.01449 -0.08222 0.00000 -0.08030 1.70167 D1 -0.00004 0.00018 0.00022 0.00000 0.00080 0.00076 D2 3.10629 -0.01358 -0.04132 0.00000 -0.04708 3.05921 D3 2.78624 0.00503 0.01758 0.00000 0.01985 2.80609 D4 -3.13446 0.00304 0.00841 0.00000 0.00956 -3.12490 D5 -0.02813 -0.01072 -0.03314 0.00000 -0.03832 -0.06645 D6 -0.34818 0.00789 0.02576 0.00000 0.02861 -0.31957 D7 -0.00024 -0.00013 -0.00068 0.00000 -0.00162 -0.00186 D8 3.13560 -0.00243 -0.00725 0.00000 -0.00871 3.12690 D9 0.00028 -0.00015 0.00030 0.00000 0.00022 0.00051 D10 3.10233 -0.01501 -0.04641 0.00000 -0.05400 3.04834 D11 3.03414 0.00558 0.02311 0.00000 0.02109 3.05523 D12 -3.10141 0.01522 0.04746 0.00000 0.05520 -3.04621 D13 0.00064 0.00036 0.00075 0.00000 0.00098 0.00162 D14 -0.06756 0.02095 0.07027 0.00000 0.07607 0.00851 D15 -3.02885 -0.00604 -0.02390 0.00000 -0.02183 -3.05068 D16 0.07320 -0.02089 -0.07061 0.00000 -0.07606 -0.00286 D17 0.00500 -0.00030 -0.00109 0.00000 -0.00097 0.00404 D18 1.78237 0.02817 0.04855 0.00000 0.05417 1.83654 D19 -1.40439 0.01049 -0.00503 0.00000 -0.00982 -1.41421 D20 1.40568 0.00304 0.00890 0.00000 0.00733 1.41300 D21 0.12381 0.00859 0.06113 0.00000 0.05388 0.17770 D22 -0.87005 -0.01518 -0.05308 0.00000 -0.04497 -0.91502 D23 -2.80686 -0.00392 -0.01267 0.00000 -0.01464 -2.82150 D24 -2.07626 0.00703 0.02226 0.00000 0.02268 -2.05358 D25 2.92506 0.01258 0.07448 0.00000 0.06923 2.99430 D26 1.93120 -0.01120 -0.03972 0.00000 -0.02962 1.90158 D27 -0.00561 0.00007 0.00068 0.00000 0.00071 -0.00490 D28 -0.00044 0.00008 -0.00073 0.00000 -0.00118 -0.00162 D29 3.13392 -0.00298 -0.00898 0.00000 -0.01000 3.12392 D30 -3.10705 0.01338 0.04047 0.00000 0.04617 -3.06088 D31 0.02731 0.01032 0.03222 0.00000 0.03736 0.06466 D32 -2.82197 -0.00431 -0.01534 0.00000 -0.01776 -2.83972 D33 0.31239 -0.00737 -0.02360 0.00000 -0.02657 0.28582 D34 1.42765 -0.01177 0.00150 0.00000 0.00675 1.43440 D35 -1.75866 -0.02881 -0.05150 0.00000 -0.05615 -1.81480 D36 2.07170 -0.00598 -0.01701 0.00000 -0.01702 2.05468 D37 -0.00564 0.00007 0.00070 0.00000 0.00073 -0.00490 D38 -2.90837 -0.01260 -0.07261 0.00000 -0.06786 -2.97623 D39 -1.94741 0.01199 0.04358 0.00000 0.03313 -1.91429 D40 -1.37658 -0.00220 -0.00540 0.00000 -0.00337 -1.37994 D41 2.82927 0.00385 0.01231 0.00000 0.01438 2.84366 D42 -0.07346 -0.00882 -0.06100 0.00000 -0.05421 -0.12767 D43 0.88749 0.01577 0.05519 0.00000 0.04678 0.93427 D44 0.00042 0.00004 0.00088 0.00000 0.00179 0.00221 D45 -3.13537 0.00249 0.00750 0.00000 0.00891 -3.12646 D46 0.01510 -0.01322 -0.06524 0.00000 -0.05955 -0.04446 D47 -2.29253 0.00334 0.01780 0.00000 0.02493 -2.26760 D48 -0.06232 0.01475 0.07187 0.00000 0.06617 0.00385 D49 2.27571 -0.00267 -0.01282 0.00000 -0.02067 2.25504 D50 1.00972 0.02064 0.07966 0.00000 0.07955 1.08928 D51 -3.13587 0.00416 0.00584 0.00000 0.00409 -3.13179 D52 -0.07821 -0.02326 -0.08706 0.00000 -0.08643 -0.16464 D53 -2.13026 0.02105 0.08155 0.00000 0.08164 -2.04863 D54 0.00732 0.00457 0.00773 0.00000 0.00617 0.01349 D55 3.06499 -0.02285 -0.08517 0.00000 -0.08435 2.98064 D56 0.00059 -0.00006 0.00044 0.00000 0.00006 0.00065 D57 -3.14015 0.00019 0.00154 0.00000 0.00161 -3.13853 D58 3.14064 -0.00046 -0.00137 0.00000 -0.00194 3.13870 D59 -0.00009 -0.00022 -0.00027 0.00000 -0.00039 -0.00048 D60 1.35512 0.02617 0.05977 0.00000 0.06364 1.41876 D61 -2.08727 0.02048 0.06060 0.00000 0.06535 -2.02193 D62 2.20886 0.02307 0.07581 0.00000 0.07333 2.28218 D63 0.07145 0.02097 0.07931 0.00000 0.07645 0.14791 D64 -1.86872 -0.00124 -0.03237 0.00000 -0.03106 -1.89978 D65 0.97207 -0.00694 -0.03153 0.00000 -0.02936 0.94271 D66 -1.01499 -0.00434 -0.01632 0.00000 -0.02138 -1.03636 D67 3.13080 -0.00645 -0.01283 0.00000 -0.01825 3.11255 D68 -0.96720 -0.02233 -0.08296 0.00000 -0.08325 -1.05045 D69 2.17350 -0.02258 -0.08411 0.00000 -0.08486 2.08864 D70 3.13589 -0.00419 -0.00570 0.00000 -0.00352 3.13237 D71 -0.00659 -0.00444 -0.00685 0.00000 -0.00513 -0.01173 D72 0.07867 0.02372 0.08753 0.00000 0.08698 0.16565 D73 -3.06382 0.02348 0.08638 0.00000 0.08537 -2.97845 D74 -1.34774 -0.02725 -0.06085 0.00000 -0.06381 -1.41155 D75 -0.07521 -0.02239 -0.08272 0.00000 -0.07951 -0.15472 D76 2.08279 -0.02134 -0.06478 0.00000 -0.06898 2.01381 D77 -2.21317 -0.02437 -0.07986 0.00000 -0.07710 -2.29027 D78 1.87660 0.00069 0.03173 0.00000 0.03116 1.90777 D79 -3.13405 0.00555 0.00986 0.00000 0.01546 -3.11859 D80 -0.97605 0.00660 0.02780 0.00000 0.02599 -0.95006 D81 1.01118 0.00357 0.01272 0.00000 0.01787 1.02904 D82 0.00463 -0.00022 -0.00076 0.00000 -0.00074 0.00390 D83 -0.05450 0.02173 0.08278 0.00000 0.06736 0.01286 D84 -0.98704 0.00814 0.11549 0.00000 0.10046 -0.88657 D85 3.07914 0.00208 0.02359 0.00000 0.02113 3.10026 D86 1.16223 0.02162 0.13629 0.00000 0.12807 1.29030 D87 0.07483 -0.02263 -0.08679 0.00000 -0.07096 0.00387 D88 0.01570 -0.00067 -0.00325 0.00000 -0.00286 0.01284 D89 -0.91684 -0.01426 0.02946 0.00000 0.03024 -0.88660 D90 -3.13385 -0.02033 -0.06243 0.00000 -0.04910 3.10024 D91 1.23243 -0.00078 0.05026 0.00000 0.05785 1.29028 D92 0.99414 -0.00749 -0.11405 0.00000 -0.09934 0.89480 D93 0.93501 0.01446 -0.03051 0.00000 -0.03124 0.90377 D94 0.00248 0.00087 0.00220 0.00000 0.00186 0.00433 D95 -2.21454 -0.00519 -0.08970 0.00000 -0.07748 -2.29202 D96 2.15174 0.01436 0.02300 0.00000 0.02947 2.18121 D97 -3.07470 -0.00282 -0.02511 0.00000 -0.02267 -3.09738 D98 -3.13384 0.01914 0.05844 0.00000 0.04543 -3.08841 D99 2.21681 0.00555 0.09115 0.00000 0.07853 2.29534 D100 -0.00020 -0.00052 -0.00075 0.00000 -0.00081 -0.00101 D101 -1.91711 0.01903 0.11194 0.00000 0.10614 -1.81097 D102 -1.15543 -0.02154 -0.13516 0.00000 -0.12695 -1.28239 D103 -1.21457 0.00042 -0.05162 0.00000 -0.05885 -1.27342 D104 -2.14710 -0.01317 -0.01891 0.00000 -0.02575 -2.17286 D105 1.91907 -0.01924 -0.11081 0.00000 -0.10509 1.81398 D106 0.00216 0.00031 0.00189 0.00000 0.00186 0.00402 Item Value Threshold Converged? Maximum Force 0.111926 0.000450 NO RMS Force 0.022580 0.000300 NO Maximum Displacement 0.479056 0.001800 NO RMS Displacement 0.088247 0.001200 NO Predicted change in Energy=-1.804082D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210197 -1.327557 1.408648 2 6 0 -1.900259 -0.039981 1.032431 3 6 0 -1.913737 -0.042019 -0.537245 4 6 0 -1.232402 -1.328171 -0.929335 5 8 0 -0.842656 -2.035071 0.236123 6 1 0 -2.370083 0.681059 1.825870 7 1 0 -2.402044 0.686893 -1.328892 8 8 0 -0.976502 -1.860485 -2.001167 9 8 0 -0.932825 -1.860506 2.474956 10 6 0 -0.173617 1.507319 0.893060 11 6 0 -1.424421 1.456647 1.669755 12 6 0 -1.434674 1.449488 -1.205588 13 6 0 -0.180529 1.503533 -0.438861 14 1 0 -1.322737 1.460633 -2.341006 15 1 0 0.795476 1.540333 -0.945675 16 1 0 0.806690 1.546468 1.391135 17 1 0 -1.304134 1.474816 2.807347 18 6 0 -2.983187 1.612228 1.054080 19 1 0 -3.626280 2.513627 1.377835 20 1 0 -3.757000 0.703163 1.453935 21 6 0 -2.988878 1.612021 -0.572390 22 1 0 -3.637697 2.516305 -0.884586 23 1 0 -3.775108 0.699019 -0.969909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508501 0.000000 3 C 2.435996 1.569735 0.000000 4 C 2.338089 2.440079 1.507361 0.000000 5 O 1.417913 2.394371 2.391144 1.417711 0.000000 6 H 2.356682 1.170547 2.513047 3.594784 3.498241 7 H 3.601754 2.521107 1.181719 2.363935 3.505717 8 O 3.459114 3.656539 2.515610 1.223793 2.248080 9 O 1.223921 2.516171 3.652731 3.458659 2.247438 10 C 3.062165 2.322683 2.733905 3.533009 3.664384 11 C 2.804615 1.694846 2.712246 3.814099 3.819143 12 C 3.820550 2.728372 1.703166 2.798681 3.817220 13 C 3.533918 2.739453 2.324310 3.060318 3.662750 14 H 4.674033 3.737038 2.420909 3.127044 4.369442 15 H 4.217863 3.698282 3.163936 3.512958 4.106537 16 H 3.511148 3.158016 3.693598 4.219719 4.108749 17 H 3.133446 2.408382 3.722728 4.671688 4.375325 18 C 3.451311 1.975601 2.532306 3.955392 4.307403 19 H 4.537962 3.101510 3.623763 5.080658 5.453688 20 H 3.257619 2.043873 2.813843 4.022423 4.180238 21 C 3.966023 2.547480 1.973072 3.443449 4.308276 22 H 5.091852 3.637065 3.104465 4.535133 5.457405 23 H 4.042686 2.840871 2.049644 3.252153 4.186769 6 7 8 9 10 6 H 0.000000 7 H 3.154929 0.000000 8 O 4.800805 2.995540 0.000000 9 O 2.991082 4.808025 4.476337 0.000000 10 C 2.525332 3.252085 4.512570 3.797504 0.000000 11 C 1.232958 3.246560 4.967864 3.448698 1.473205 12 C 3.264232 1.237966 3.434936 4.975371 2.449068 13 C 3.255705 2.528673 3.793546 4.513650 1.331945 14 H 4.366638 1.669717 3.356367 5.863062 3.432469 15 H 4.294250 3.331569 3.977378 5.123812 2.078745 16 H 3.321117 4.293413 5.127847 3.975933 1.100279 17 H 1.652149 4.351403 5.861176 3.372347 2.223425 18 C 1.355962 2.621551 5.041930 4.275834 2.816135 19 H 2.266511 3.487417 6.129586 5.252752 3.628848 20 H 1.436093 3.095205 5.122616 3.948525 3.715088 21 C 2.645987 1.331365 4.260207 5.056888 3.175562 22 H 3.510206 2.251887 5.242614 6.144862 4.022179 23 H 3.129025 1.419267 3.930236 5.147508 4.134579 11 12 13 14 15 11 C 0.000000 12 C 2.875370 0.000000 13 C 2.448617 1.470942 0.000000 14 H 4.012052 1.140977 2.219152 0.000000 15 H 3.431534 2.247082 1.100364 2.537741 0.000000 16 H 2.250235 3.431631 2.079744 4.297756 2.336846 17 H 1.144078 4.015137 3.435284 5.148407 4.300911 18 C 1.683155 2.744171 3.177354 3.782418 4.275802 19 H 2.459797 3.551000 4.024161 4.499431 5.089000 20 H 2.460740 3.608775 4.124853 4.571758 5.213830 21 C 2.738408 1.686092 2.813613 2.434532 3.803395 22 H 3.542050 2.468694 3.629929 2.931662 4.539744 23 H 3.614908 2.469085 3.721593 2.911029 4.647434 16 17 18 19 20 16 H 0.000000 17 H 2.542905 0.000000 18 C 3.805404 2.431470 0.000000 19 H 4.537268 2.918046 1.153648 0.000000 20 H 4.641377 2.905810 1.258996 1.816771 0.000000 21 C 4.273882 3.778863 1.626480 2.241104 2.349899 22 H 5.086460 4.490054 2.236999 2.262451 2.961485 23 H 5.223560 4.579874 2.357461 2.971002 2.423915 21 22 23 21 C 0.000000 22 H 1.155924 0.000000 23 H 1.268761 1.824470 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 1.405766 -1.162114 -0.198150 2 6 0 -0.029154 -0.791075 -0.479063 3 6 0 -0.039510 0.778626 -0.478841 4 6 0 1.387403 1.175902 -0.199150 5 8 0 2.183491 0.013264 -0.042882 6 1 0 -0.851695 -1.586796 -0.724899 7 1 0 -0.883427 1.567974 -0.726216 8 8 0 1.965510 2.250011 -0.100403 9 8 0 2.002147 -2.226175 -0.097722 10 6 0 -1.005757 -0.675281 1.625145 11 6 0 -1.318275 -1.443047 0.407279 12 6 0 -1.329752 1.432269 0.420491 13 6 0 -1.011255 0.656647 1.629060 14 1 0 -1.313791 2.566782 0.540718 15 1 0 -0.764248 1.156520 2.577699 16 1 0 -0.754381 -1.180291 2.569809 17 1 0 -1.294473 -2.581536 0.517693 18 6 0 -1.925382 -0.818002 -1.032774 19 1 0 -2.973506 -1.144264 -1.387587 20 1 0 -1.279676 -1.205624 -2.041677 21 6 0 -1.935517 0.808423 -1.024074 22 1 0 -2.991464 1.118095 -1.377969 23 1 0 -1.293923 1.218248 -2.039040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1555522 0.9053776 0.6810267 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3455565923 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=899367. SCF Done: E(RAM1) = 0.505503244140 A.U. after 16 cycles Convg = 0.4749D-08 -V/T = 1.0108 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 -0.006401944 0.022291761 -0.029576006 2 6 0.082247647 -0.102541165 -0.042876633 3 6 0.081588378 -0.101779273 0.038351553 4 6 -0.006488072 0.022657085 0.030567865 5 8 -0.009133218 0.007169969 0.000478991 6 1 -0.058871061 -0.133462325 0.051419476 7 1 -0.055919574 -0.134278882 -0.047858885 8 8 -0.001727927 0.002013941 0.006375234 9 8 -0.002033220 0.002214827 -0.006567361 10 6 -0.011032728 0.043273062 0.029266741 11 6 0.039813595 0.002678855 -0.048614664 12 6 0.038655974 0.000826816 0.049064732 13 6 -0.009977023 0.042871952 -0.028981163 14 1 -0.000517948 0.011397477 0.016760555 15 1 -0.004398075 -0.002553294 -0.010536477 16 1 -0.004498558 -0.002435369 0.010571197 17 1 -0.000038321 0.012410226 -0.017719630 18 6 -0.077541998 0.117675188 -0.063690648 19 1 0.028088999 -0.009134071 -0.004014982 20 1 0.014815006 0.043366310 -0.021168396 21 6 -0.081380326 0.120424306 0.064048873 22 1 0.028944750 -0.010137596 0.003269735 23 1 0.015805643 0.045050202 0.021429896 ------------------------------------------------------------------- Cartesian Forces: Max 0.134278882 RMS 0.048007010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075611993 RMS 0.017618031 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.943 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.92896. Iteration 1 RMS(Cart)= 0.06903648 RMS(Int)= 0.01956825 Iteration 2 RMS(Cart)= 0.01923835 RMS(Int)= 0.00422751 Iteration 3 RMS(Cart)= 0.00016278 RMS(Int)= 0.00422348 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00422348 Iteration 1 RMS(Cart)= 0.00143837 RMS(Int)= 0.00094894 Iteration 2 RMS(Cart)= 0.00068972 RMS(Int)= 0.00106073 Iteration 3 RMS(Cart)= 0.00033069 RMS(Int)= 0.00117998 Iteration 4 RMS(Cart)= 0.00015855 RMS(Int)= 0.00124784 Iteration 5 RMS(Cart)= 0.00007601 RMS(Int)= 0.00128239 Iteration 6 RMS(Cart)= 0.00003645 RMS(Int)= 0.00129938 Iteration 7 RMS(Cart)= 0.00001748 RMS(Int)= 0.00130761 Iteration 8 RMS(Cart)= 0.00000838 RMS(Int)= 0.00131158 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00131349 Iteration 10 RMS(Cart)= 0.00000193 RMS(Int)= 0.00131440 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00131484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85065 -0.03191 0.01060 0.00000 0.01116 2.86182 R2 2.67947 -0.02627 0.00686 0.00000 0.00512 2.68459 R3 2.31288 -0.00715 0.00684 0.00000 0.00684 2.31971 R4 2.96637 -0.04649 0.20260 0.00000 0.19900 3.16537 R5 2.21201 -0.00025 0.07630 0.00000 0.08244 2.29446 R6 3.20279 0.03839 0.00000 0.00000 0.00000 3.20279 R7 3.73334 0.07526 0.36497 0.00000 0.36971 4.10306 R8 2.84850 -0.03230 0.00946 0.00000 0.00987 2.85837 R9 2.23313 -0.00194 0.08672 0.00000 0.09293 2.32605 R10 3.21852 0.03672 0.00000 0.00000 0.00000 3.21852 R11 3.72857 0.07561 0.37081 0.00000 0.37638 4.10495 R12 2.67908 -0.02581 0.00662 0.00000 0.00479 2.68388 R13 2.31263 -0.00682 0.00672 0.00000 0.00672 2.31935 R14 2.32995 0.04368 0.14607 0.00000 0.15101 2.48096 R15 2.56240 0.05646 0.33397 0.00000 0.34263 2.90502 R16 2.33942 0.04179 0.13714 0.00000 0.14248 2.48190 R17 2.51591 0.05739 0.34397 0.00000 0.35248 2.86839 R18 2.78395 -0.03172 0.12237 0.00000 0.12450 2.90845 R19 2.51701 0.00179 -0.10483 0.00000 -0.10085 2.41616 R20 2.07923 0.00069 0.00030 0.00000 0.00030 2.07953 R21 2.16199 -0.01743 0.03973 0.00000 0.03973 2.20173 R22 3.18070 -0.00302 0.18785 0.00000 0.18950 3.37020 R23 2.77968 -0.03056 0.12025 0.00000 0.12231 2.90199 R24 2.15613 -0.01662 0.03687 0.00000 0.03687 2.19300 R25 3.18625 -0.00290 0.19087 0.00000 0.19294 3.37919 R26 2.07939 0.00087 0.00038 0.00000 0.00038 2.07976 R27 2.18008 -0.02392 0.02601 0.00000 0.02601 2.20609 R28 2.37916 -0.04714 0.12337 0.00000 0.12337 2.50253 R29 3.07360 -0.07010 0.09782 0.00000 0.09957 3.17317 R30 2.18438 -0.02506 0.02811 0.00000 0.02811 2.21250 R31 2.39761 -0.04893 0.13240 0.00000 0.13240 2.53001 A1 1.91585 0.00905 0.01360 0.00000 0.01469 1.93053 A2 2.33591 -0.00371 -0.00772 0.00000 -0.00827 2.32764 A3 2.03133 -0.00538 -0.00595 0.00000 -0.00655 2.02478 A4 1.82576 -0.00101 -0.02905 0.00000 -0.02925 1.79651 A5 2.14162 0.00491 0.01036 0.00000 0.01212 2.15374 A6 2.86446 0.00485 0.04760 0.00000 0.04348 2.90795 A7 2.31198 -0.00574 0.01577 0.00000 0.01116 2.32314 A8 1.57813 -0.00330 -0.01436 0.00000 -0.01067 1.56746 A9 1.83106 -0.00071 -0.02633 0.00000 -0.02635 1.80470 A10 2.30856 -0.00587 0.01409 0.00000 0.00937 2.31793 A11 1.59220 -0.00361 -0.02025 0.00000 -0.01617 1.57603 A12 2.13984 0.00480 0.00939 0.00000 0.01119 2.15103 A13 2.84710 0.00482 0.05013 0.00000 0.04557 2.89267 A14 1.91333 0.00892 0.01223 0.00000 0.01308 1.92641 A15 2.33709 -0.00352 -0.00707 0.00000 -0.00751 2.32958 A16 2.03266 -0.00544 -0.00523 0.00000 -0.00570 2.02696 A17 1.93878 -0.01626 0.02955 0.00000 0.02784 1.96662 A18 1.56461 0.00433 -0.10640 0.00000 -0.09604 1.46857 A19 1.56114 0.00490 -0.10583 0.00000 -0.09547 1.46568 A20 2.12081 -0.00768 0.00522 0.00000 0.00168 2.12250 A21 2.11650 -0.00812 -0.00385 0.00000 -0.00209 2.11442 A22 2.04586 0.01579 -0.00137 0.00000 0.00040 2.04626 A23 2.40326 -0.00467 0.02910 0.00000 0.02365 2.42691 A24 1.53552 -0.00010 -0.01783 0.00000 -0.01615 1.51937 A25 2.02018 -0.00434 -0.04667 0.00000 -0.04475 1.97543 A26 2.20218 0.00442 0.02219 0.00000 0.01909 2.22127 A27 2.04836 -0.00358 0.01553 0.00000 0.01086 2.05922 A28 2.40506 -0.00453 0.03270 0.00000 0.02696 2.43201 A29 1.55436 -0.00076 -0.02173 0.00000 -0.02032 1.53404 A30 2.02051 -0.00373 -0.04636 0.00000 -0.04416 1.97635 A31 2.19769 0.00422 0.01982 0.00000 0.01649 2.21418 A32 2.05240 -0.00403 0.01752 0.00000 0.01277 2.06517 A33 2.12441 -0.00797 0.00695 0.00000 0.00333 2.12774 A34 2.04416 0.01587 -0.00219 0.00000 -0.00038 2.04378 A35 2.11461 -0.00790 -0.00477 0.00000 -0.00296 2.11165 A36 0.95092 -0.00165 -0.09897 0.00000 -0.08575 0.86517 A37 2.86534 -0.00737 0.01010 0.00000 0.01200 2.87733 A38 1.30418 0.00608 0.10342 0.00000 0.09933 1.40351 A39 1.56165 0.00343 0.01686 0.00000 0.01306 1.57471 A40 2.25091 0.00911 0.05885 0.00000 0.05175 2.30266 A41 1.16068 -0.00380 0.04905 0.00000 0.05654 1.21722 A42 2.17812 -0.01408 -0.03609 0.00000 -0.03080 2.14732 A43 2.07809 -0.00394 0.08827 0.00000 0.07912 2.15721 A44 1.96740 0.00957 0.04279 0.00000 0.04733 2.01473 A45 1.94874 0.00086 -0.03520 0.00000 -0.03275 1.91599 A46 1.70361 -0.00536 -0.07348 0.00000 -0.07204 1.63158 A47 1.85332 0.00424 -0.02351 0.00000 -0.02311 1.83021 A48 1.89163 -0.00669 -0.00695 0.00000 -0.00902 1.88260 A49 0.95647 -0.00225 -0.10111 0.00000 -0.08748 0.86899 A50 1.55118 0.00348 0.01776 0.00000 0.01379 1.56498 A51 2.88193 -0.00757 0.01306 0.00000 0.01499 2.89692 A52 1.30778 0.00617 0.10503 0.00000 0.10111 1.40888 A53 2.17336 -0.01546 -0.03382 0.00000 -0.02871 2.14465 A54 2.26210 0.01002 0.05938 0.00000 0.05251 2.31461 A55 1.15391 -0.00347 0.05246 0.00000 0.05971 1.21361 A56 1.95231 0.00061 -0.03337 0.00000 -0.03080 1.92151 A57 2.08447 -0.00320 0.09120 0.00000 0.08176 2.16623 A58 1.96512 0.00945 0.04185 0.00000 0.04670 2.01182 A59 1.84621 0.00441 -0.02693 0.00000 -0.02644 1.81977 A60 1.89185 -0.00673 -0.00701 0.00000 -0.00936 1.88250 A61 1.70167 -0.00599 -0.07459 0.00000 -0.07349 1.62817 D1 0.00076 0.00121 0.00075 0.00000 0.00116 0.00192 D2 3.05921 -0.01908 -0.04374 0.00000 -0.04806 3.01115 D3 2.80609 0.00455 0.01844 0.00000 0.02000 2.82609 D4 -3.12490 0.00478 0.00888 0.00000 0.00976 -3.11513 D5 -0.06645 -0.01551 -0.03560 0.00000 -0.03946 -0.10591 D6 -0.31957 0.00812 0.02658 0.00000 0.02860 -0.29097 D7 -0.00186 -0.00192 -0.00151 0.00000 -0.00224 -0.00411 D8 3.12690 -0.00481 -0.00809 0.00000 -0.00926 3.11764 D9 0.00051 -0.00011 0.00021 0.00000 0.00014 0.00064 D10 3.04834 -0.02204 -0.05016 0.00000 -0.05542 2.99292 D11 3.05523 0.00227 0.01959 0.00000 0.01727 3.07250 D12 -3.04621 0.02225 0.05128 0.00000 0.05676 -2.98945 D13 0.00162 0.00032 0.00091 0.00000 0.00120 0.00282 D14 0.00851 0.02463 0.07067 0.00000 0.07389 0.08241 D15 -3.05068 -0.00253 -0.02028 0.00000 -0.01794 -3.06862 D16 -0.00286 -0.02446 -0.07065 0.00000 -0.07349 -0.07635 D17 0.00404 -0.00015 -0.00090 0.00000 -0.00080 0.00324 D18 1.83654 0.02687 0.05033 0.00000 0.05608 1.89262 D19 -1.41421 0.00074 -0.00912 0.00000 -0.01187 -1.42609 D20 1.41300 -0.00212 0.00680 0.00000 0.00578 1.41878 D21 0.17770 0.00621 0.05006 0.00000 0.04419 0.22189 D22 -0.91502 -0.01179 -0.04177 0.00000 -0.03518 -0.95020 D23 -2.82150 -0.00317 -0.01360 0.00000 -0.01518 -2.83667 D24 -2.05358 0.00101 0.02107 0.00000 0.02167 -2.03192 D25 2.99430 0.00935 0.06432 0.00000 0.06008 3.05437 D26 1.90158 -0.00865 -0.02751 0.00000 -0.01930 1.88229 D27 -0.00490 -0.00003 0.00066 0.00000 0.00071 -0.00419 D28 -0.00162 -0.00102 -0.00110 0.00000 -0.00139 -0.00302 D29 3.12392 -0.00458 -0.00929 0.00000 -0.01004 3.11388 D30 -3.06088 0.01892 0.04289 0.00000 0.04714 -3.01374 D31 0.06466 0.01536 0.03470 0.00000 0.03849 0.10316 D32 -2.83972 -0.00459 -0.01650 0.00000 -0.01814 -2.85787 D33 0.28582 -0.00814 -0.02468 0.00000 -0.02680 0.25902 D34 1.43440 -0.00115 0.00627 0.00000 0.00928 1.44368 D35 -1.81480 -0.02670 -0.05216 0.00000 -0.05702 -1.87182 D36 2.05468 -0.00116 -0.01581 0.00000 -0.01590 2.03878 D37 -0.00490 -0.00003 0.00068 0.00000 0.00072 -0.00419 D38 -2.97623 -0.00960 -0.06304 0.00000 -0.05931 -3.03554 D39 -1.91429 0.00871 0.03077 0.00000 0.02232 -1.89196 D40 -1.37994 0.00224 -0.00313 0.00000 -0.00160 -1.38154 D41 2.84366 0.00337 0.01336 0.00000 0.01503 2.85868 D42 -0.12767 -0.00620 -0.05036 0.00000 -0.04500 -0.17267 D43 0.93427 0.01211 0.04346 0.00000 0.03663 0.97091 D44 0.00221 0.00184 0.00166 0.00000 0.00236 0.00457 D45 -3.12646 0.00471 0.00828 0.00000 0.00941 -3.11706 D46 -0.04446 -0.00911 -0.05532 0.00000 -0.04983 -0.09429 D47 -2.26760 0.00205 0.02316 0.00000 0.02951 -2.23809 D48 0.00385 0.00902 0.06147 0.00000 0.05609 0.05994 D49 2.25504 -0.00243 -0.01920 0.00000 -0.02612 2.22892 D50 1.08928 0.01439 0.07390 0.00000 0.07342 1.16270 D51 -3.13179 0.00238 0.00380 0.00000 0.00261 -3.12918 D52 -0.16464 -0.02236 -0.08029 0.00000 -0.07926 -0.24390 D53 -2.04863 0.01681 0.07584 0.00000 0.07539 -1.97324 D54 0.01349 0.00479 0.00573 0.00000 0.00458 0.01807 D55 2.98064 -0.01994 -0.07836 0.00000 -0.07729 2.90335 D56 0.00065 -0.00004 0.00006 0.00000 -0.00034 0.00031 D57 -3.13853 0.00230 0.00150 0.00000 0.00142 -3.13711 D58 3.13870 -0.00241 -0.00180 0.00000 -0.00224 3.13646 D59 -0.00048 -0.00007 -0.00036 0.00000 -0.00048 -0.00097 D60 1.41876 0.02391 0.05912 0.00000 0.06269 1.48145 D61 -2.02193 0.01747 0.06070 0.00000 0.06555 -1.95637 D62 2.28218 0.01987 0.06812 0.00000 0.06588 2.34806 D63 0.14791 0.02096 0.07102 0.00000 0.06837 0.21628 D64 -1.89978 -0.00123 -0.02885 0.00000 -0.02743 -1.92721 D65 0.94271 -0.00767 -0.02727 0.00000 -0.02457 0.91815 D66 -1.03636 -0.00527 -0.01986 0.00000 -0.02424 -1.06060 D67 3.11255 -0.00418 -0.01695 0.00000 -0.02175 3.09080 D68 -1.05045 -0.01505 -0.07734 0.00000 -0.07720 -1.12765 D69 2.08864 -0.01745 -0.07883 0.00000 -0.07902 2.00961 D70 3.13237 -0.00231 -0.00327 0.00000 -0.00163 3.13074 D71 -0.01173 -0.00471 -0.00477 0.00000 -0.00346 -0.01518 D72 0.16565 0.02255 0.08080 0.00000 0.07981 0.24545 D73 -2.97845 0.02014 0.07930 0.00000 0.07799 -2.90046 D74 -1.41155 -0.02450 -0.05927 0.00000 -0.06179 -1.47334 D75 -0.15472 -0.02168 -0.07386 0.00000 -0.07080 -0.22552 D76 2.01381 -0.01753 -0.06408 0.00000 -0.06838 1.94543 D77 -2.29027 -0.02030 -0.07163 0.00000 -0.06913 -2.35940 D78 1.90777 0.00071 0.02895 0.00000 0.02831 1.93608 D79 -3.11859 0.00354 0.01436 0.00000 0.01930 -3.09929 D80 -0.95006 0.00769 0.02414 0.00000 0.02172 -0.92834 D81 1.02904 0.00492 0.01660 0.00000 0.02098 1.05002 D82 0.00390 -0.00011 -0.00068 0.00000 -0.00067 0.00323 D83 0.01286 0.01900 0.06258 0.00000 0.04945 0.06231 D84 -0.88657 0.00080 0.09332 0.00000 0.07992 -0.80665 D85 3.10026 0.00106 0.01962 0.00000 0.01706 3.11732 D86 1.29030 0.00844 0.11897 0.00000 0.11163 1.40193 D87 0.00387 -0.01933 -0.06592 0.00000 -0.05236 -0.04849 D88 0.01284 -0.00021 -0.00266 0.00000 -0.00224 0.01060 D89 -0.88660 -0.01842 0.02809 0.00000 0.02823 -0.85837 D90 3.10024 -0.01816 -0.04561 0.00000 -0.03463 3.06560 D91 1.29028 -0.01077 0.05374 0.00000 0.05994 1.35022 D92 0.89480 -0.00048 -0.09228 0.00000 -0.07918 0.81562 D93 0.90377 0.01864 -0.02902 0.00000 -0.02906 0.87471 D94 0.00433 0.00044 0.00173 0.00000 0.00141 0.00574 D95 -2.29202 0.00070 -0.07198 0.00000 -0.06146 -2.35347 D96 2.18121 0.00808 0.02737 0.00000 0.03312 2.21432 D97 -3.09738 -0.00166 -0.02106 0.00000 -0.01857 -3.11595 D98 -3.08841 0.01746 0.04220 0.00000 0.03155 -3.05686 D99 2.29534 -0.00074 0.07295 0.00000 0.06202 2.35735 D100 -0.00101 -0.00048 -0.00075 0.00000 -0.00085 -0.00186 D101 -1.81097 0.00690 0.09860 0.00000 0.09373 -1.71725 D102 -1.28239 -0.00847 -0.11793 0.00000 -0.11061 -1.39300 D103 -1.27342 0.01065 -0.05467 0.00000 -0.06049 -1.33391 D104 -2.17286 -0.00755 -0.02392 0.00000 -0.03002 -2.20288 D105 1.81398 -0.00729 -0.09762 0.00000 -0.09289 1.72109 D106 0.00402 0.00009 0.00172 0.00000 0.00169 0.00571 Item Value Threshold Converged? Maximum Force 0.071747 0.000450 NO RMS Force 0.016874 0.000300 NO Maximum Displacement 0.436283 0.001800 NO RMS Displacement 0.080902 0.001200 NO Predicted change in Energy=-2.078930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124638 -1.370735 1.422039 2 6 0 -1.862591 -0.091936 1.085093 3 6 0 -1.873348 -0.095544 -0.589912 4 6 0 -1.142938 -1.372311 -0.942448 5 8 0 -0.738706 -2.052518 0.236965 6 1 0 -2.410067 0.602820 1.916840 7 1 0 -2.439870 0.610170 -1.424250 8 8 0 -0.864871 -1.920323 -2.004873 9 8 0 -0.828328 -1.919287 2.479462 10 6 0 -0.115660 1.482720 0.865068 11 6 0 -1.420548 1.432405 1.679639 12 6 0 -1.430546 1.424656 -1.217361 13 6 0 -0.123221 1.478994 -0.413483 14 1 0 -1.262946 1.439856 -2.365579 15 1 0 0.852907 1.512515 -0.920722 16 1 0 0.865089 1.518177 1.362900 17 1 0 -1.243720 1.455908 2.831006 18 6 0 -3.078172 1.707135 1.081776 19 1 0 -3.729690 2.627488 1.383984 20 1 0 -3.982784 0.830544 1.490416 21 6 0 -3.083671 1.708259 -0.597384 22 1 0 -3.742505 2.632962 -0.883110 23 1 0 -4.005979 0.827803 -1.005544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514409 0.000000 3 C 2.496923 1.675043 0.000000 4 C 2.364558 2.503634 1.512585 0.000000 5 O 1.420624 2.413778 2.408503 1.420246 0.000000 6 H 2.406673 1.214174 2.656988 3.698957 3.558968 7 H 3.708798 2.668896 1.230894 2.417518 3.569804 8 O 3.480409 3.726437 2.519714 1.227349 2.249273 9 O 1.227540 2.520552 3.720103 3.479603 2.248239 10 C 3.077412 2.362144 2.774411 3.531801 3.644257 11 C 2.830462 1.694846 2.773178 3.849524 3.832871 12 C 3.856711 2.790700 1.703166 2.825123 3.832029 13 C 3.534534 2.781899 2.360771 3.074014 3.643279 14 H 4.718538 3.822709 2.425498 3.154043 4.386883 15 H 4.208604 3.737845 3.182414 3.508003 4.072214 16 H 3.508322 3.179604 3.730497 4.207341 4.073052 17 H 3.160583 2.413925 3.808690 4.716772 4.392396 18 C 3.661333 2.171244 2.737845 4.162403 4.507970 19 H 4.772162 3.312198 3.841506 5.301128 5.671339 20 H 3.608228 2.347440 3.104050 4.340061 4.517437 21 C 4.170861 2.749994 2.172244 3.657243 4.509816 22 H 5.310041 3.851359 3.320310 4.775299 5.677244 23 H 4.362208 3.132219 2.360812 3.611300 4.529366 6 7 8 9 10 6 H 0.000000 7 H 3.341231 0.000000 8 O 4.912608 3.036633 0.000000 9 O 3.029763 4.922824 4.484485 0.000000 10 C 2.672968 3.377021 4.514264 3.832470 0.000000 11 C 1.312868 3.368860 5.012503 3.496324 1.539088 12 C 3.384980 1.313364 3.482679 5.021068 2.463495 13 C 3.380496 2.672708 3.825954 4.518255 1.278579 14 H 4.511722 1.720358 3.402848 5.911613 3.428583 15 H 4.418858 3.451108 3.988799 5.115181 2.031762 16 H 3.445487 4.417628 5.114483 3.991308 1.100437 17 H 1.709920 4.500361 5.910008 3.418783 2.266749 18 C 1.537272 2.809080 5.252100 4.490686 2.978893 19 H 2.474797 3.690445 6.354063 5.503738 3.826353 20 H 1.645337 3.305213 5.431915 4.300044 3.971278 21 C 2.827908 1.517889 4.480034 5.264280 3.316433 22 H 3.706291 2.466045 5.501957 6.365713 4.187265 23 H 3.337347 1.635658 4.291552 5.457952 4.366084 11 12 13 14 15 11 C 0.000000 12 C 2.897027 0.000000 13 C 2.463004 1.535666 0.000000 14 H 4.048295 1.160486 2.260793 0.000000 15 H 3.454981 2.304316 1.100564 2.563147 0.000000 16 H 2.309073 3.454914 2.033182 4.293743 2.283662 17 H 1.165103 4.052796 3.432603 5.196646 4.298199 18 C 1.783433 2.842621 3.319576 3.905220 4.416023 19 H 2.616825 3.674215 4.190053 4.642684 5.249288 20 H 2.638768 3.768149 4.352189 4.757887 5.446337 21 C 2.833180 1.788190 2.975004 2.552175 3.954682 22 H 3.660670 2.629997 3.827716 3.125609 4.730183 23 H 3.776269 2.652161 3.981256 3.122265 4.907627 16 17 18 19 20 16 H 0.000000 17 H 2.570270 0.000000 18 C 3.957782 2.547181 0.000000 19 H 4.726839 3.105884 1.167413 0.000000 20 H 4.898059 3.112995 1.324282 1.817799 0.000000 21 C 4.412658 3.899097 1.679170 2.277749 2.436739 22 H 5.245687 4.628611 2.271404 2.267137 2.989995 23 H 5.460170 4.769037 2.447644 3.004171 2.496070 21 22 23 21 C 0.000000 22 H 1.170802 0.000000 23 H 1.338824 1.828389 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 1.433291 -1.177471 -0.247139 2 6 0 -0.025079 -0.844756 -0.483556 3 6 0 -0.032087 0.830272 -0.484335 4 6 0 1.419007 1.187043 -0.249910 5 8 0 2.202797 0.009856 -0.119512 6 1 0 -0.865188 -1.678114 -0.755495 7 1 0 -0.895724 1.662975 -0.759717 8 8 0 2.025742 2.251420 -0.176700 9 8 0 2.055308 -2.232963 -0.170417 10 6 0 -0.881771 -0.641910 1.708397 11 6 0 -1.292559 -1.450279 0.464779 12 6 0 -1.300228 1.446732 0.470950 13 6 0 -0.885981 0.636662 1.708066 14 1 0 -1.259742 2.594074 0.640346 15 1 0 -0.574436 1.139288 2.636262 16 1 0 -0.566454 -1.144360 2.635264 17 1 0 -1.247543 -2.602550 0.631246 18 6 0 -2.137608 -0.846581 -0.985074 19 1 0 -3.227603 -1.151276 -1.271301 20 1 0 -1.635589 -1.245956 -2.143607 21 6 0 -2.147201 0.832551 -0.979237 22 1 0 -3.246162 1.115781 -1.267065 23 1 0 -1.651029 1.250057 -2.150541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1213983 0.8496517 0.6513359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4834853190 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=899367. SCF Done: E(RAM1) = 0.458277589974 A.U. after 15 cycles Convg = 0.4994D-08 -V/T = 1.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011531108 0.028322975 -0.030581683 2 6 0.052272574 -0.038204451 -0.042053419 3 6 0.049154623 -0.036357673 0.036376309 4 6 -0.011753003 0.028947679 0.031887285 5 8 -0.011263324 0.011359121 0.000583953 6 1 -0.050803670 -0.113116104 0.008066190 7 1 -0.047830146 -0.113153361 -0.003555147 8 8 -0.002981830 0.005433357 0.013276719 9 8 -0.003442389 0.005730573 -0.013575807 10 6 -0.045456464 0.040033316 0.115905401 11 6 0.037126382 -0.021767609 -0.059240021 12 6 0.036204770 -0.022580177 0.061809349 13 6 -0.044779780 0.039367631 -0.115376950 14 1 -0.006558090 0.011159682 0.030565729 15 1 -0.005855203 -0.002795709 -0.015313954 16 1 -0.005969304 -0.002638095 0.015357608 17 1 -0.006466352 0.011684540 -0.032397846 18 6 -0.055067653 0.054328721 -0.061029835 19 1 0.039974347 -0.015963631 -0.003578754 20 1 0.055770354 0.045303513 -0.026273413 21 6 -0.059481695 0.055544163 0.060186933 22 1 0.041052574 -0.017486269 0.002340422 23 1 0.057684387 0.046847809 0.026620932 ------------------------------------------------------------------- Cartesian Forces: Max 0.115905401 RMS 0.043387065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094652456 RMS 0.019974794 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 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00465 0.00756 0.00856 0.00911 Eigenvalues --- 0.00939 0.01263 0.01384 0.01950 0.02024 Eigenvalues --- 0.02244 0.02406 0.02479 0.02622 0.02752 Eigenvalues --- 0.04573 0.04840 0.05418 0.07045 0.08071 Eigenvalues --- 0.08773 0.09225 0.10698 0.10992 0.12704 Eigenvalues --- 0.13312 0.14668 0.14999 0.16000 0.16083 Eigenvalues --- 0.16350 0.18458 0.20510 0.20907 0.24352 Eigenvalues --- 0.24823 0.24992 0.24994 0.26355 0.27801 Eigenvalues --- 0.29074 0.30636 0.31012 0.31012 0.31038 Eigenvalues --- 0.31075 0.32384 0.32828 0.33562 0.33685 Eigenvalues --- 0.33687 0.33690 0.36140 0.39201 0.40445 Eigenvalues --- 0.43143 0.45158 0.51095 0.56217 0.96941 Eigenvalues --- 0.970211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66609121D-01 EMin= 4.61597370D-03 Quartic linear search produced a step of -0.12731. Iteration 1 RMS(Cart)= 0.06039796 RMS(Int)= 0.00197066 Iteration 2 RMS(Cart)= 0.00213397 RMS(Int)= 0.00101577 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00101576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101576 Iteration 1 RMS(Cart)= 0.00013607 RMS(Int)= 0.00009175 Iteration 2 RMS(Cart)= 0.00006577 RMS(Int)= 0.00010257 Iteration 3 RMS(Cart)= 0.00003179 RMS(Int)= 0.00011421 Iteration 4 RMS(Cart)= 0.00001537 RMS(Int)= 0.00012090 Iteration 5 RMS(Cart)= 0.00000743 RMS(Int)= 0.00012433 Iteration 6 RMS(Cart)= 0.00000360 RMS(Int)= 0.00012604 Iteration 7 RMS(Cart)= 0.00000174 RMS(Int)= 0.00012687 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00012728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 -0.04564 -0.00142 -0.08459 -0.08595 2.77587 R2 2.68459 -0.03396 -0.00065 -0.04725 -0.04811 2.63648 R3 2.31971 -0.01509 -0.00087 -0.01104 -0.01191 2.30780 R4 3.16537 -0.06894 -0.02534 -0.10054 -0.12574 3.03964 R5 2.29446 -0.02557 -0.01050 -0.04916 -0.05865 2.23581 R6 3.20279 0.01651 0.00000 0.00000 0.00001 3.20280 R7 4.10306 0.02647 -0.04707 0.09858 0.04820 4.15125 R8 2.85837 -0.04591 -0.00126 -0.08498 -0.08618 2.77219 R9 2.32605 -0.02841 -0.01183 -0.05343 -0.06413 2.26192 R10 3.21852 0.01482 0.00000 0.00000 0.00001 3.21853 R11 4.10495 0.02610 -0.04792 0.09792 0.04648 4.15142 R12 2.68388 -0.03326 -0.00061 -0.04612 -0.04694 2.63694 R13 2.31935 -0.01459 -0.00086 -0.01065 -0.01151 2.30784 R14 2.48096 0.02453 -0.01923 0.08362 0.06504 2.54601 R15 2.90502 0.02681 -0.04362 0.07588 0.03431 2.93933 R16 2.48190 0.02354 -0.01814 0.08400 0.06641 2.54831 R17 2.86839 0.02641 -0.04487 0.07013 0.02758 2.89597 R18 2.90845 -0.07497 -0.01585 -0.08018 -0.09627 2.81219 R19 2.41616 0.06972 0.01284 0.09701 0.10936 2.52552 R20 2.07953 0.00154 -0.00004 0.00250 0.00246 2.08199 R21 2.20173 -0.03276 -0.00506 -0.05539 -0.06045 2.14128 R22 3.37020 -0.03053 -0.02413 -0.09672 -0.12189 3.24831 R23 2.90199 -0.07370 -0.01557 -0.07887 -0.09468 2.80731 R24 2.19300 -0.03104 -0.00469 -0.05254 -0.05724 2.13576 R25 3.37919 -0.03057 -0.02456 -0.09797 -0.12377 3.25542 R26 2.07976 0.00178 -0.00005 0.00293 0.00288 2.08264 R27 2.20609 -0.03582 -0.00331 -0.06685 -0.07016 2.13593 R28 2.50253 -0.07619 -0.01571 -0.14029 -0.15600 2.34653 R29 3.17317 -0.09465 -0.01268 -0.18164 -0.19371 2.97946 R30 2.21250 -0.03748 -0.00358 -0.06997 -0.07355 2.13894 R31 2.53001 -0.07866 -0.01686 -0.14506 -0.16191 2.36810 A1 1.93053 0.00914 -0.00187 0.01846 0.01670 1.94723 A2 2.32764 -0.00321 0.00105 -0.00655 -0.00557 2.32207 A3 2.02478 -0.00600 0.00083 -0.01223 -0.01151 2.01327 A4 1.79651 0.00085 0.00372 0.00107 0.00478 1.80128 A5 2.15374 0.00205 -0.00154 0.01362 0.01140 2.16514 A6 2.90795 0.00273 -0.00554 0.01077 0.00525 2.91320 A7 2.32314 -0.00621 -0.00142 -0.02741 -0.03173 2.29141 A8 1.56746 -0.00335 0.00136 -0.01049 -0.00916 1.55830 A9 1.80470 0.00065 0.00336 0.00026 0.00361 1.80831 A10 2.31793 -0.00616 -0.00119 -0.02887 -0.03290 2.28503 A11 1.57603 -0.00293 0.00206 -0.00931 -0.00723 1.56879 A12 2.15103 0.00230 -0.00142 0.01635 0.01430 2.16533 A13 2.89267 0.00250 -0.00580 0.01038 0.00453 2.89720 A14 1.92641 0.00927 -0.00166 0.01899 0.01742 1.94383 A15 2.32958 -0.00311 0.00096 -0.00645 -0.00556 2.32402 A16 2.02696 -0.00623 0.00073 -0.01284 -0.01222 2.01474 A17 1.96662 -0.01993 -0.00354 -0.03882 -0.04257 1.92405 A18 1.46857 0.00882 0.01223 -0.01546 -0.00541 1.46316 A19 1.46568 0.00936 0.01215 -0.01352 -0.00363 1.46204 A20 2.12250 -0.01426 -0.00021 -0.04325 -0.04445 2.07805 A21 2.11442 -0.00996 0.00027 -0.02533 -0.02470 2.08972 A22 2.04626 0.02421 -0.00005 0.06845 0.06878 2.11504 A23 2.42691 -0.00659 -0.00301 0.01673 0.01404 2.44094 A24 1.51937 0.00114 0.00206 -0.00095 0.00199 1.52136 A25 1.97543 -0.00223 0.00570 -0.01507 -0.01013 1.96530 A26 2.22127 0.00509 -0.00243 0.01900 0.01499 2.23626 A27 2.05922 -0.00748 -0.00138 -0.02600 -0.02823 2.03099 A28 2.43201 -0.00658 -0.00343 0.01622 0.01319 2.44520 A29 1.53404 0.00080 0.00259 -0.00166 0.00182 1.53586 A30 1.97635 -0.00172 0.00562 -0.01406 -0.00919 1.96716 A31 2.21418 0.00532 -0.00210 0.02105 0.01750 2.23168 A32 2.06517 -0.00825 -0.00163 -0.02864 -0.03107 2.03410 A33 2.12774 -0.01495 -0.00042 -0.04547 -0.04688 2.08086 A34 2.04378 0.02446 0.00005 0.06931 0.06973 2.11351 A35 2.11165 -0.00953 0.00038 -0.02394 -0.02320 2.08845 A36 0.86517 0.00226 0.01092 -0.01144 -0.00179 0.86338 A37 2.87733 -0.00906 -0.00153 -0.02482 -0.02708 2.85026 A38 1.40351 -0.00150 -0.01265 0.00961 -0.00268 1.40083 A39 1.57471 0.00329 -0.00166 0.01042 0.00874 1.58345 A40 2.30266 0.00454 -0.00659 0.01151 0.00488 2.30754 A41 1.21722 -0.00894 -0.00720 -0.02689 -0.03381 1.18341 A42 2.14732 -0.01174 0.00392 -0.03155 -0.02950 2.11782 A43 2.15721 -0.00939 -0.01007 -0.01318 -0.02336 2.13385 A44 2.01473 0.00224 -0.00603 0.01281 0.00602 2.02075 A45 1.91599 0.00584 0.00417 0.00773 0.01186 1.92785 A46 1.63158 0.00116 0.00917 -0.00265 0.00746 1.63904 A47 1.83021 0.00590 0.00294 0.01530 0.01893 1.84914 A48 1.88260 -0.00681 0.00115 -0.02427 -0.02329 1.85931 A49 0.86899 0.00187 0.01114 -0.01103 -0.00112 0.86787 A50 1.56498 0.00299 -0.00176 0.00938 0.00765 1.57263 A51 2.89692 -0.00936 -0.00191 -0.02509 -0.02775 2.86917 A52 1.40888 -0.00145 -0.01287 0.00964 -0.00293 1.40596 A53 2.14465 -0.01342 0.00366 -0.03595 -0.03415 2.11049 A54 2.31461 0.00532 -0.00669 0.01333 0.00643 2.32104 A55 1.21361 -0.00873 -0.00760 -0.02701 -0.03437 1.17924 A56 1.92151 0.00513 0.00392 0.00557 0.00949 1.93100 A57 2.16623 -0.00878 -0.01041 -0.01206 -0.02267 2.14356 A58 2.01182 0.00233 -0.00595 0.01427 0.00757 2.01938 A59 1.81977 0.00652 0.00337 0.01676 0.02083 1.84061 A60 1.88250 -0.00677 0.00119 -0.02390 -0.02292 1.85958 A61 1.62817 0.00051 0.00936 -0.00495 0.00541 1.63359 D1 0.00192 0.00177 -0.00015 0.00425 0.00454 0.00647 D2 3.01115 -0.02099 0.00612 -0.08372 -0.07963 2.93152 D3 2.82609 0.00324 -0.00255 0.01605 0.01345 2.83954 D4 -3.11513 0.00561 -0.00124 0.02097 0.02049 -3.09464 D5 -0.10591 -0.01715 0.00502 -0.06700 -0.06367 -0.16958 D6 -0.29097 0.00709 -0.00364 0.03276 0.02940 -0.26157 D7 -0.00411 -0.00298 0.00029 -0.00714 -0.00740 -0.01151 D8 3.11764 -0.00609 0.00118 -0.02067 -0.02029 3.09735 D9 0.00064 -0.00007 -0.00002 -0.00019 -0.00018 0.00046 D10 2.99292 -0.02467 0.00706 -0.09333 -0.08560 2.90731 D11 3.07250 0.00107 -0.00220 0.00591 0.00365 3.07615 D12 -2.98945 0.02493 -0.00723 0.09539 0.08749 -2.90196 D13 0.00282 0.00033 -0.00015 0.00226 0.00207 0.00489 D14 0.08241 0.02608 -0.00941 0.10149 0.09132 0.17373 D15 -3.06862 -0.00123 0.00228 -0.00607 -0.00370 -3.07232 D16 -0.07635 -0.02583 0.00936 -0.09921 -0.08912 -0.16547 D17 0.00324 -0.00008 0.00010 0.00003 0.00014 0.00337 D18 1.89262 0.02257 -0.00714 0.07414 0.06632 1.95894 D19 -1.42609 -0.00695 0.00151 -0.03949 -0.03866 -1.46475 D20 1.41878 -0.00553 -0.00074 -0.01743 -0.01829 1.40049 D21 0.22189 0.00560 -0.00563 0.03239 0.02630 0.24819 D22 -0.95020 -0.00895 0.00448 -0.03888 -0.03456 -0.98475 D23 -2.83667 -0.00153 0.00193 -0.01191 -0.00949 -2.84616 D24 -2.03192 -0.00404 -0.00276 -0.00590 -0.00932 -2.04123 D25 3.05437 0.00709 -0.00765 0.04392 0.03527 3.08965 D26 1.88229 -0.00746 0.00246 -0.02735 -0.02558 1.85671 D27 -0.00419 -0.00004 -0.00009 -0.00038 -0.00051 -0.00470 D28 -0.00302 -0.00166 0.00018 -0.00394 -0.00423 -0.00725 D29 3.11388 -0.00538 0.00128 -0.01985 -0.01938 3.09450 D30 -3.01374 0.02082 -0.00600 0.08249 0.07867 -2.93507 D31 0.10316 0.01710 -0.00490 0.06658 0.06352 0.16668 D32 -2.85787 -0.00357 0.00231 -0.01762 -0.01533 -2.87320 D33 0.25902 -0.00730 0.00341 -0.03353 -0.03048 0.22854 D34 1.44368 0.00672 -0.00118 0.03782 0.03746 1.48114 D35 -1.87182 -0.02225 0.00726 -0.07282 -0.06502 -1.93684 D36 2.03878 0.00337 0.00202 0.00321 0.00579 2.04457 D37 -0.00419 -0.00004 -0.00009 -0.00038 -0.00051 -0.00470 D38 -3.03554 -0.00736 0.00755 -0.04458 -0.03607 -3.07161 D39 -1.89196 0.00726 -0.00284 0.02609 0.02392 -1.86805 D40 -1.38154 0.00528 0.00020 0.01653 0.01681 -1.36473 D41 2.85868 0.00186 -0.00191 0.01293 0.01050 2.86919 D42 -0.17267 -0.00545 0.00573 -0.03126 -0.02505 -0.19772 D43 0.97091 0.00917 -0.00466 0.03940 0.03493 1.00584 D44 0.00457 0.00292 -0.00030 0.00699 0.00725 0.01182 D45 -3.11706 0.00592 -0.00120 0.01984 0.01947 -3.09759 D46 -0.09429 -0.00935 0.00634 -0.00949 -0.00214 -0.09643 D47 -2.23809 -0.00266 -0.00376 0.00557 0.00255 -2.23554 D48 0.05994 0.00884 -0.00714 0.00676 -0.00156 0.05838 D49 2.22892 0.00207 0.00333 -0.00741 -0.00484 2.22408 D50 1.16270 0.00893 -0.00935 0.01466 0.00689 1.16959 D51 -3.12918 0.00129 -0.00033 0.00748 0.00948 -3.11969 D52 -0.24390 -0.02129 0.01009 -0.09891 -0.08723 -0.33113 D53 -1.97324 0.01282 -0.00960 0.04023 0.03055 -1.94269 D54 0.01807 0.00517 -0.00058 0.03305 0.03314 0.05121 D55 2.90335 -0.01740 0.00984 -0.07334 -0.06357 2.83977 D56 0.00031 -0.00004 0.00004 0.00008 0.00025 0.00056 D57 -3.13711 0.00382 -0.00018 0.02539 0.02490 -3.11221 D58 3.13646 -0.00389 0.00029 -0.02481 -0.02406 3.11241 D59 -0.00097 -0.00002 0.00006 0.00050 0.00060 -0.00037 D60 1.48145 0.02181 -0.00798 0.09589 0.08783 1.56928 D61 -1.95637 0.01483 -0.00835 0.07653 0.06850 -1.88787 D62 2.34806 0.01863 -0.00839 0.07907 0.07102 2.41908 D63 0.21628 0.02142 -0.00870 0.09581 0.08816 0.30444 D64 -1.92721 -0.00093 0.00349 -0.01316 -0.00934 -1.93656 D65 0.91815 -0.00792 0.00313 -0.03252 -0.02868 0.88947 D66 -1.06060 -0.00411 0.00309 -0.02999 -0.02616 -1.08676 D67 3.09080 -0.00132 0.00277 -0.01325 -0.00902 3.08178 D68 -1.12765 -0.00922 0.00983 -0.01320 -0.00492 -1.13257 D69 2.00961 -0.01316 0.01006 -0.03926 -0.02899 1.98063 D70 3.13074 -0.00123 0.00021 -0.00591 -0.00818 3.12255 D71 -0.01518 -0.00516 0.00044 -0.03197 -0.03225 -0.04743 D72 0.24545 0.02142 -0.01016 0.09808 0.08639 0.33185 D73 -2.90046 0.01748 -0.00993 0.07202 0.06232 -2.83814 D74 -1.47334 -0.02239 0.00787 -0.09554 -0.08778 -1.56112 D75 -0.22552 -0.02194 0.00901 -0.09477 -0.08690 -0.31242 D76 1.94543 -0.01457 0.00871 -0.07442 -0.06611 1.87931 D77 -2.35940 -0.01871 0.00880 -0.07791 -0.06951 -2.42891 D78 1.93608 0.00030 -0.00360 0.01076 0.00671 1.94279 D79 -3.09929 0.00075 -0.00246 0.01153 0.00759 -3.09169 D80 -0.92834 0.00813 -0.00277 0.03188 0.02838 -0.89996 D81 1.05002 0.00398 -0.00267 0.02839 0.02498 1.07500 D82 0.00323 -0.00006 0.00008 0.00011 0.00021 0.00344 D83 0.06231 0.01672 -0.00630 0.06783 0.05981 0.12213 D84 -0.80665 -0.00185 -0.01018 0.00970 0.00092 -0.80574 D85 3.11732 0.00068 -0.00217 0.00822 0.00688 3.12420 D86 1.40193 -0.00018 -0.01421 0.01481 0.00083 1.40276 D87 -0.04849 -0.01686 0.00667 -0.06723 -0.05895 -0.10744 D88 0.01060 -0.00009 0.00028 0.00049 0.00065 0.01125 D89 -0.85837 -0.01866 -0.00359 -0.05764 -0.05825 -0.91662 D90 3.06560 -0.01612 0.00441 -0.05912 -0.05228 3.01332 D91 1.35022 -0.01699 -0.00763 -0.05253 -0.05834 1.29188 D92 0.81562 0.00212 0.01008 -0.01010 -0.00143 0.81419 D93 0.87471 0.01889 0.00370 0.05762 0.05817 0.93288 D94 0.00574 0.00032 -0.00018 -0.00052 -0.00072 0.00502 D95 -2.35347 0.00286 0.00782 -0.00200 0.00524 -2.34823 D96 2.21432 0.00199 -0.00422 0.00460 -0.00081 2.21351 D97 -3.11595 -0.00119 0.00236 -0.00967 -0.00809 -3.12404 D98 -3.05686 0.01558 -0.00402 0.05805 0.05151 -3.00536 D99 2.35735 -0.00299 -0.00790 -0.00009 -0.00739 2.34997 D100 -0.00186 -0.00045 0.00011 -0.00157 -0.00142 -0.00328 D101 -1.71725 -0.00132 -0.01193 0.00503 -0.00748 -1.72473 D102 -1.39300 0.00009 0.01408 -0.01468 -0.00079 -1.39378 D103 -1.33391 0.01686 0.00770 0.05303 0.05882 -1.27510 D104 -2.20288 -0.00171 0.00382 -0.00510 -0.00008 -2.20296 D105 1.72109 0.00083 0.01183 -0.00658 0.00588 1.72698 D106 0.00571 -0.00004 -0.00021 0.00002 -0.00017 0.00554 Item Value Threshold Converged? Maximum Force 0.095251 0.000450 NO RMS Force 0.019956 0.000300 NO Maximum Displacement 0.199203 0.001800 NO RMS Displacement 0.060570 0.001200 NO Predicted change in Energy=-1.224483D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131396 -1.381171 1.384422 2 6 0 -1.829874 -0.132559 1.051491 3 6 0 -1.841741 -0.135776 -0.556969 4 6 0 -1.150949 -1.382325 -0.904746 5 8 0 -0.745258 -2.074497 0.236952 6 1 0 -2.428441 0.521019 1.835310 7 1 0 -2.459073 0.528968 -1.337816 8 8 0 -0.902443 -1.931307 -1.966977 9 8 0 -0.864339 -1.930456 2.441960 10 6 0 -0.151162 1.532919 0.894513 11 6 0 -1.442753 1.414909 1.624201 12 6 0 -1.452464 1.408596 -1.160433 13 6 0 -0.157842 1.529350 -0.441914 14 1 0 -1.332299 1.437106 -2.283863 15 1 0 0.781157 1.587208 -1.015961 16 1 0 0.792391 1.593397 1.460092 17 1 0 -1.312416 1.452469 2.749170 18 6 0 -3.028522 1.708216 1.029193 19 1 0 -3.633216 2.610283 1.342517 20 1 0 -3.897680 0.895901 1.385003 21 6 0 -3.034079 1.709309 -0.547458 22 1 0 -3.646211 2.613241 -0.846376 23 1 0 -3.918193 0.894963 -0.901789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468927 0.000000 3 C 2.413420 1.608507 0.000000 4 C 2.289251 2.418619 1.466979 0.000000 5 O 1.395167 2.368753 2.364578 1.395407 0.000000 6 H 2.346050 1.183139 2.549234 3.572480 3.482034 7 H 3.580773 2.557791 1.196956 2.356221 3.492146 8 O 3.403960 3.634113 2.468671 1.221258 2.214162 9 O 1.221237 2.469433 3.629017 3.403385 2.212914 10 C 3.113324 2.369922 2.783774 3.568691 3.714672 11 C 2.823561 1.694849 2.705793 3.782227 3.819282 12 C 3.789745 2.722169 1.703171 2.818781 3.819000 13 C 3.571336 2.790680 2.370949 3.111001 3.713978 14 H 4.630266 3.719680 2.390743 3.143891 4.362395 15 H 4.269774 3.748258 3.171584 3.544507 4.160267 16 H 3.543266 3.165778 3.741286 4.268952 4.160995 17 H 3.150368 2.379535 3.705841 4.627443 4.367196 18 C 3.642744 2.196749 2.706412 4.100835 4.488860 19 H 4.710898 3.295439 3.789230 5.210831 5.613354 20 H 3.582930 2.333406 3.010398 4.240023 4.480966 21 C 4.111378 2.720151 2.196838 3.637587 4.491235 22 H 5.220736 3.800052 3.301055 4.711082 5.618187 23 H 4.263072 3.038450 2.343710 3.583809 4.492432 6 7 8 9 10 6 H 0.000000 7 H 3.173284 0.000000 8 O 4.774931 2.978573 0.000000 9 O 2.970550 4.783163 4.409102 0.000000 10 C 2.663652 3.364172 4.555591 3.859816 0.000000 11 C 1.347289 3.254433 4.938183 3.492100 1.488146 12 C 3.273348 1.348507 3.479653 4.946958 2.435497 13 C 3.370179 2.664407 3.854400 4.559181 1.336449 14 H 4.359855 1.728971 3.410484 5.821758 3.392099 15 H 4.423577 3.423821 4.014833 5.199888 2.126518 16 H 3.415339 4.419650 5.200077 4.015764 1.101740 17 H 1.717047 4.344091 5.818940 3.426271 2.189688 18 C 1.555429 2.705112 5.171400 4.463130 2.885839 19 H 2.461575 3.590914 6.247873 5.430816 3.672345 20 H 1.581764 3.101286 5.310398 4.278623 3.831810 21 C 2.730644 1.532483 4.451179 5.185777 3.228250 22 H 3.612728 2.448470 5.425581 6.260763 4.051315 23 H 3.138615 1.566239 4.268159 5.337572 4.221872 11 12 13 14 15 11 C 0.000000 12 C 2.784658 0.000000 13 C 2.435760 1.485563 0.000000 14 H 3.909688 1.130198 2.186466 0.000000 15 H 3.456287 2.245404 1.102087 2.469171 0.000000 16 H 2.248257 3.455528 2.127127 4.307660 2.476086 17 H 1.133117 3.912357 3.394403 5.033096 4.310152 18 C 1.718931 2.714442 3.230628 3.731892 4.325616 19 H 2.511253 3.530509 4.053497 4.452100 5.108404 20 H 2.520566 3.566677 4.210140 4.509397 5.304155 21 C 2.708337 1.722694 2.883794 2.446478 3.845833 22 H 3.520650 2.522366 3.675205 2.967128 4.547867 23 H 3.574740 2.531904 3.841116 2.981760 4.751435 16 17 18 19 20 16 H 0.000000 17 H 2.472204 0.000000 18 C 3.846847 2.443101 0.000000 19 H 4.542452 2.950477 1.130288 0.000000 20 H 4.742247 2.975619 1.241730 1.735181 0.000000 21 C 4.322680 3.727981 1.576661 2.177779 2.267563 22 H 5.105004 4.440939 2.172181 2.188934 2.826932 23 H 5.315627 4.519998 2.276310 2.839092 2.286884 21 22 23 21 C 0.000000 22 H 1.131879 0.000000 23 H 1.253143 1.740552 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 1.444497 -1.139371 -0.208408 2 6 0 0.035407 -0.810558 -0.461577 3 6 0 0.027750 0.797931 -0.461955 4 6 0 1.429496 1.149830 -0.210355 5 8 0 2.220704 0.010346 -0.059599 6 1 0 -0.773670 -1.595190 -0.821527 7 1 0 -0.804641 1.577941 -0.824465 8 8 0 2.024878 2.214156 -0.145534 9 8 0 2.055211 -2.194839 -0.141810 10 6 0 -0.995993 -0.673708 1.667746 11 6 0 -1.300302 -1.395364 0.402366 12 6 0 -1.309340 1.389264 0.411719 13 6 0 -1.000475 0.662731 1.670150 14 1 0 -1.302106 2.511795 0.542935 15 1 0 -0.753000 1.231116 2.581353 16 1 0 -0.744665 -1.244950 2.575682 17 1 0 -1.288753 -2.521265 0.529519 18 6 0 -2.094760 -0.793365 -0.998048 19 1 0 -3.142874 -1.109082 -1.279705 20 1 0 -1.606867 -1.139064 -2.086324 21 6 0 -2.104311 0.783252 -0.991294 22 1 0 -3.159210 1.079786 -1.274856 23 1 0 -1.622373 1.147765 -2.089126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778544 0.8554206 0.6624675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2072358808 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=899367. SCF Done: E(RAM1) = 0.316199735680 A.U. after 14 cycles Convg = 0.6128D-08 -V/T = 1.0068 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 -0.002048822 0.013223665 -0.000053563 2 6 0.029606837 -0.006649673 -0.041187027 3 6 0.027007426 -0.004223961 0.036089475 4 6 -0.002461189 0.013069654 0.000833023 5 8 0.000877932 -0.008559954 0.000105912 6 1 -0.048256613 -0.114032320 0.012454240 7 1 -0.044900787 -0.115369628 -0.008231198 8 8 0.002031310 -0.003449548 -0.007793684 9 8 0.002057818 -0.003372503 0.007883759 10 6 -0.022073250 0.035769182 0.018001999 11 6 0.011407451 -0.013666532 -0.047417946 12 6 0.009898877 -0.014632984 0.049194309 13 6 -0.020604986 0.035621678 -0.017623276 14 1 -0.004394070 0.009874091 0.011466987 15 1 -0.005348022 -0.002042946 -0.003969575 16 1 -0.005337912 -0.001970998 0.004100359 17 1 -0.004161775 0.010584077 -0.012642756 18 6 -0.026550853 0.052704262 -0.040384594 19 1 0.027665278 0.003193401 0.005170642 20 1 0.037890715 0.027908071 -0.013141909 21 6 -0.030737802 0.053651242 0.039431735 22 1 0.028426354 0.002461492 -0.006114828 23 1 0.040006083 0.029910235 0.013827916 ------------------------------------------------------------------- Cartesian Forces: Max 0.115369628 RMS 0.030307580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052993698 RMS 0.013284914 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= -1.42D-01 DEPred=-1.22D-01 R= 1.16D+00 SS= 1.41D+00 RLast= 6.63D-01 DXNew= 8.4853D-01 1.9896D+00 Trust test= 1.16D+00 RLast= 6.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00467 0.00808 0.00910 0.00940 Eigenvalues --- 0.00949 0.01250 0.01449 0.01997 0.02122 Eigenvalues --- 0.02248 0.02459 0.02481 0.02714 0.02754 Eigenvalues --- 0.04374 0.04892 0.05144 0.07078 0.07167 Eigenvalues --- 0.08203 0.08924 0.11010 0.11144 0.11588 Eigenvalues --- 0.12291 0.13282 0.14459 0.15542 0.15989 Eigenvalues --- 0.16267 0.18384 0.20238 0.20707 0.24067 Eigenvalues --- 0.24438 0.24638 0.24980 0.24994 0.26887 Eigenvalues --- 0.28607 0.29164 0.30924 0.30988 0.31012 Eigenvalues --- 0.31012 0.31206 0.33076 0.33482 0.33562 Eigenvalues --- 0.33687 0.33693 0.36901 0.39196 0.43035 Eigenvalues --- 0.44186 0.48865 0.50456 0.61116 0.96941 Eigenvalues --- 0.993451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.66870056D-02 EMin= 4.60797253D-03 Quartic linear search produced a step of 1.20838. Iteration 1 RMS(Cart)= 0.09590442 RMS(Int)= 0.01203055 Iteration 2 RMS(Cart)= 0.01281084 RMS(Int)= 0.00698527 Iteration 3 RMS(Cart)= 0.00006213 RMS(Int)= 0.00698482 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00698482 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00698482 Iteration 1 RMS(Cart)= 0.00036893 RMS(Int)= 0.00025910 Iteration 2 RMS(Cart)= 0.00018062 RMS(Int)= 0.00028967 Iteration 3 RMS(Cart)= 0.00008844 RMS(Int)= 0.00032304 Iteration 4 RMS(Cart)= 0.00004332 RMS(Int)= 0.00034249 Iteration 5 RMS(Cart)= 0.00002123 RMS(Int)= 0.00035262 Iteration 6 RMS(Cart)= 0.00001041 RMS(Int)= 0.00035772 Iteration 7 RMS(Cart)= 0.00000511 RMS(Int)= 0.00036025 Iteration 8 RMS(Cart)= 0.00000251 RMS(Int)= 0.00036149 Iteration 9 RMS(Cart)= 0.00000124 RMS(Int)= 0.00036211 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00036241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77587 -0.00223 -0.10386 0.07469 -0.02864 2.74723 R2 2.63648 0.00018 -0.05813 0.05760 -0.00211 2.63437 R3 2.30780 0.00879 -0.01439 0.02551 0.01112 2.31892 R4 3.03964 -0.04221 -0.15194 -0.02106 -0.17422 2.86542 R5 2.23581 -0.01987 -0.07087 -0.04432 -0.10172 2.13409 R6 3.20280 0.01695 0.00001 0.00000 0.00000 3.20280 R7 4.15125 0.02682 0.05824 0.10039 0.13818 4.28943 R8 2.77219 -0.00227 -0.10414 0.07518 -0.02849 2.74369 R9 2.26192 -0.02316 -0.07750 -0.05068 -0.11353 2.14839 R10 3.21853 0.01538 0.00001 0.00000 0.00000 3.21853 R11 4.15142 0.02646 0.05616 0.10091 0.13575 4.28718 R12 2.63694 0.00034 -0.05672 0.05727 -0.00108 2.63586 R13 2.30784 0.00874 -0.01391 0.02509 0.01118 2.31903 R14 2.54601 0.02724 0.07860 0.10051 0.18612 2.73213 R15 2.93933 0.03442 0.04146 0.13740 0.19436 3.13370 R16 2.54831 0.02617 0.08025 0.09967 0.18642 2.73473 R17 2.89597 0.03486 0.03333 0.13667 0.18698 3.08295 R18 2.81219 -0.03644 -0.11633 -0.00362 -0.11966 2.69252 R19 2.52552 -0.00953 0.13215 -0.14181 -0.00900 2.51652 R20 2.08199 -0.00257 0.00297 -0.01353 -0.01055 2.07143 R21 2.14128 -0.01268 -0.07304 0.00911 -0.06393 2.07735 R22 3.24831 -0.03318 -0.14729 -0.09502 -0.25290 2.99540 R23 2.80731 -0.03513 -0.11441 -0.00228 -0.11639 2.69092 R24 2.13576 -0.01162 -0.06916 0.01026 -0.05890 2.07686 R25 3.25542 -0.03353 -0.14956 -0.09728 -0.25832 2.99710 R26 2.08264 -0.00260 0.00348 -0.01404 -0.01056 2.07208 R27 2.13593 -0.01082 -0.08478 0.02475 -0.06003 2.07591 R28 2.34653 -0.04854 -0.18851 -0.05403 -0.24254 2.10399 R29 2.97946 -0.05299 -0.23408 -0.02695 -0.25849 2.72097 R30 2.13894 -0.01179 -0.08888 0.02392 -0.06496 2.07398 R31 2.36810 -0.05157 -0.19565 -0.06136 -0.25701 2.11109 A1 1.94723 0.00088 0.02018 -0.02041 0.00087 1.94810 A2 2.32207 -0.00095 -0.00674 0.00417 -0.00318 2.31889 A3 2.01327 -0.00002 -0.01391 0.01610 0.00132 2.01459 A4 1.80128 0.00482 0.00577 0.01673 0.02198 1.82326 A5 2.16514 -0.00675 0.01378 -0.03611 -0.02880 2.13634 A6 2.91320 -0.00332 0.00635 -0.01496 -0.00895 2.90425 A7 2.29141 -0.00328 -0.03835 -0.00273 -0.06108 2.23033 A8 1.55830 -0.00143 -0.01107 -0.00087 -0.01132 1.54697 A9 1.80831 0.00495 0.00436 0.01709 0.02104 1.82935 A10 2.28503 -0.00315 -0.03976 -0.00382 -0.06306 2.22197 A11 1.56879 -0.00108 -0.00874 -0.00020 -0.00787 1.56093 A12 2.16533 -0.00685 0.01728 -0.03461 -0.02359 2.14174 A13 2.89720 -0.00377 0.00548 -0.01582 -0.01128 2.88593 A14 1.94383 0.00081 0.02105 -0.02068 0.00138 1.94521 A15 2.32402 -0.00072 -0.00672 0.00494 -0.00234 2.32168 A16 2.01474 -0.00018 -0.01477 0.01559 0.00001 2.01475 A17 1.92405 -0.01149 -0.05144 0.00711 -0.04588 1.87817 A18 1.46316 0.00538 -0.00654 -0.02558 -0.04395 1.41921 A19 1.46204 0.00614 -0.00439 -0.02250 -0.03948 1.42256 A20 2.07805 -0.00353 -0.05371 0.01074 -0.05045 2.02760 A21 2.08972 -0.00484 -0.02985 0.00605 -0.02082 2.06890 A22 2.11504 0.00827 0.08311 -0.01736 0.06906 2.18410 A23 2.44094 -0.00855 0.01696 -0.01547 0.00697 2.44792 A24 1.52136 0.00050 0.00240 -0.00295 0.00446 1.52582 A25 1.96530 0.00250 -0.01224 0.02153 0.00325 1.96854 A26 2.23626 -0.00339 0.01811 -0.03175 -0.02123 2.21503 A27 2.03099 -0.00487 -0.03412 -0.01433 -0.05583 1.97516 A28 2.44520 -0.00906 0.01594 -0.01824 0.00355 2.44875 A29 1.53586 0.00030 0.00220 -0.00329 0.00381 1.53967 A30 1.96716 0.00299 -0.01111 0.02228 0.00533 1.97249 A31 2.23168 -0.00334 0.02114 -0.03042 -0.01651 2.21517 A32 2.03410 -0.00539 -0.03754 -0.01580 -0.06030 1.97380 A33 2.08086 -0.00385 -0.05665 0.01010 -0.05405 2.02681 A34 2.11351 0.00836 0.08426 -0.01723 0.07029 2.18380 A35 2.08845 -0.00460 -0.02803 0.00657 -0.01843 2.07003 A36 0.86338 0.00174 -0.00216 -0.01488 -0.02139 0.84199 A37 2.85026 -0.00915 -0.03272 -0.03329 -0.06919 2.78106 A38 1.40083 -0.00065 -0.00324 0.00877 0.00526 1.40609 A39 1.58345 0.00133 0.01056 0.00106 0.01070 1.59415 A40 2.30754 0.00249 0.00590 0.00013 0.00516 2.31270 A41 1.18341 -0.00863 -0.04086 -0.04201 -0.07495 1.10846 A42 2.11782 -0.01206 -0.03565 -0.03943 -0.07947 2.03835 A43 2.13385 -0.00918 -0.02823 -0.02177 -0.05200 2.08185 A44 2.02075 0.00181 0.00727 -0.00886 -0.00577 2.01497 A45 1.92785 0.00253 0.01434 0.00089 0.01367 1.94152 A46 1.63904 0.00049 0.00902 -0.00420 0.01119 1.65023 A47 1.84914 0.00792 0.02288 0.03312 0.05834 1.90748 A48 1.85931 -0.00332 -0.02815 0.00488 -0.02282 1.83649 A49 0.86787 0.00141 -0.00136 -0.01464 -0.02011 0.84776 A50 1.57263 0.00117 0.00925 0.00001 0.00848 1.58111 A51 2.86917 -0.00947 -0.03353 -0.03337 -0.07021 2.79896 A52 1.40596 -0.00064 -0.00354 0.00898 0.00502 1.41098 A53 2.11049 -0.01366 -0.04127 -0.04443 -0.08939 2.02111 A54 2.32104 0.00325 0.00777 0.00226 0.00798 2.32902 A55 1.17924 -0.00842 -0.04153 -0.04177 -0.07504 1.10420 A56 1.93100 0.00203 0.01146 -0.00059 0.00949 1.94049 A57 2.14356 -0.00870 -0.02739 -0.02054 -0.05057 2.09300 A58 2.01938 0.00186 0.00914 -0.00769 -0.00258 2.01680 A59 1.84061 0.00844 0.02517 0.03465 0.06240 1.90301 A60 1.85958 -0.00339 -0.02769 0.00420 -0.02329 1.83629 A61 1.63359 -0.00003 0.00654 -0.00606 0.00728 1.64086 D1 0.00647 0.00183 0.00549 0.00772 0.01519 0.02165 D2 2.93152 -0.02019 -0.09622 -0.08400 -0.18788 2.74364 D3 2.83954 0.00489 0.01625 0.03062 0.04639 2.88592 D4 -3.09464 0.00470 0.02476 0.01197 0.03988 -3.05477 D5 -0.16958 -0.01733 -0.07694 -0.07975 -0.16320 -0.33278 D6 -0.26157 0.00775 0.03552 0.03487 0.07107 -0.19050 D7 -0.01151 -0.00283 -0.00894 -0.01219 -0.02337 -0.03488 D8 3.09735 -0.00518 -0.02452 -0.01575 -0.04352 3.05383 D9 0.00046 -0.00017 -0.00022 -0.00088 -0.00104 -0.00057 D10 2.90731 -0.02465 -0.10344 -0.10551 -0.20719 2.70012 D11 3.07615 -0.00034 0.00441 0.00074 0.00483 3.08099 D12 -2.90196 0.02466 0.10572 0.10615 0.21011 -2.69185 D13 0.00489 0.00018 0.00250 0.00151 0.00395 0.00884 D14 0.17373 0.02449 0.11035 0.10777 0.21598 0.38971 D15 -3.07232 0.00016 -0.00447 -0.00140 -0.00541 -3.07773 D16 -0.16547 -0.02432 -0.10769 -0.10603 -0.21157 -0.37704 D17 0.00337 -0.00001 0.00016 0.00023 0.00046 0.00383 D18 1.95894 0.02580 0.08014 0.08949 0.16215 2.12109 D19 -1.46475 -0.00206 -0.04672 -0.02951 -0.07841 -1.54315 D20 1.40049 -0.00491 -0.02210 -0.03034 -0.05091 1.34958 D21 0.24819 0.00489 0.03178 0.04140 0.06516 0.31335 D22 -0.98475 -0.00699 -0.04176 -0.01950 -0.05821 -1.04297 D23 -2.84616 -0.00341 -0.01146 -0.02393 -0.03307 -2.87924 D24 -2.04123 -0.00160 -0.01126 -0.00688 -0.01917 -2.06040 D25 3.08965 0.00820 0.04263 0.06485 0.09690 -3.09664 D26 1.85671 -0.00368 -0.03091 0.00396 -0.02647 1.83024 D27 -0.00470 -0.00010 -0.00062 -0.00047 -0.00133 -0.00603 D28 -0.00725 -0.00155 -0.00512 -0.00619 -0.01338 -0.02063 D29 3.09450 -0.00446 -0.02342 -0.01093 -0.03771 3.05679 D30 -2.93507 0.02026 0.09506 0.08443 0.18809 -2.74698 D31 0.16668 0.01735 0.07676 0.07969 0.16376 0.33044 D32 -2.87320 -0.00509 -0.01853 -0.03109 -0.04950 -2.92270 D33 0.22854 -0.00800 -0.03683 -0.03582 -0.07382 0.15472 D34 1.48114 0.00180 0.04527 0.02775 0.07590 1.55704 D35 -1.93684 -0.02558 -0.07857 -0.08855 -0.16019 -2.09703 D36 2.04457 0.00098 0.00700 0.00511 0.01269 2.05725 D37 -0.00470 -0.00010 -0.00062 -0.00047 -0.00134 -0.00603 D38 -3.07161 -0.00858 -0.04359 -0.06682 -0.10010 3.11148 D39 -1.86805 0.00351 0.02890 -0.00430 0.02392 -1.84413 D40 -1.36473 0.00475 0.02031 0.03039 0.04897 -1.31576 D41 2.86919 0.00367 0.01269 0.02480 0.03495 2.90413 D42 -0.19772 -0.00481 -0.03028 -0.04155 -0.06382 -0.26154 D43 1.00584 0.00728 0.04221 0.02098 0.06020 1.06604 D44 0.01182 0.00270 0.00876 0.01150 0.02259 0.03442 D45 -3.09759 0.00507 0.02353 0.01542 0.04235 -3.05524 D46 -0.09643 -0.00271 -0.00259 0.01980 0.02588 -0.07055 D47 -2.23554 -0.00168 0.00308 -0.00196 0.00906 -2.22647 D48 0.05838 0.00247 -0.00188 -0.01966 -0.03112 0.02727 D49 2.22408 0.00115 -0.00585 0.00038 -0.01353 2.21055 D50 1.16959 0.00540 0.00833 -0.00863 0.00461 1.17420 D51 -3.11969 0.00157 0.01146 0.00266 0.02487 -3.09482 D52 -0.33113 -0.01859 -0.10540 -0.08113 -0.17822 -0.50935 D53 -1.94269 0.00892 0.03691 0.01350 0.04856 -1.89413 D54 0.05121 0.00509 0.04004 0.02478 0.06882 0.12003 D55 2.83977 -0.01508 -0.07682 -0.05901 -0.13427 2.70550 D56 0.00056 -0.00003 0.00030 -0.00006 0.00088 0.00144 D57 -3.11221 0.00378 0.03009 0.02234 0.05013 -3.06209 D58 3.11241 -0.00383 -0.02907 -0.02211 -0.04808 3.06432 D59 -0.00037 -0.00002 0.00072 0.00030 0.00117 0.00080 D60 1.56928 0.01854 0.10614 0.06413 0.16806 1.73735 D61 -1.88787 0.01190 0.08278 0.04278 0.12817 -1.75970 D62 2.41908 0.01689 0.08581 0.07404 0.15717 2.57625 D63 0.30444 0.01799 0.10653 0.07331 0.18092 0.48536 D64 -1.93656 -0.00101 -0.01129 -0.01645 -0.02556 -1.96211 D65 0.88947 -0.00765 -0.03465 -0.03780 -0.06545 0.82402 D66 -1.08676 -0.00265 -0.03161 -0.00654 -0.03645 -1.12321 D67 3.08178 -0.00156 -0.01089 -0.00727 -0.01270 3.06908 D68 -1.13257 -0.00585 -0.00594 0.00807 -0.00269 -1.13526 D69 1.98063 -0.00939 -0.03503 -0.01440 -0.04701 1.93361 D70 3.12255 -0.00146 -0.00989 -0.00077 -0.02204 3.10051 D71 -0.04743 -0.00500 -0.03897 -0.02324 -0.06636 -0.11380 D72 0.33185 0.01878 0.10439 0.08145 0.17779 0.50964 D73 -2.83814 0.01525 0.07531 0.05898 0.13347 -2.70467 D74 -1.56112 -0.01908 -0.10607 -0.06418 -0.16871 -1.72983 D75 -0.31242 -0.01846 -0.10501 -0.07352 -0.17996 -0.49238 D76 1.87931 -0.01162 -0.07989 -0.04093 -0.12378 1.75554 D77 -2.42891 -0.01693 -0.08400 -0.07300 -0.15463 -2.58354 D78 1.94279 0.00039 0.00811 0.01444 0.02003 1.96282 D79 -3.09169 0.00100 0.00917 0.00510 0.00878 -3.08291 D80 -0.89996 0.00784 0.03430 0.03769 0.06497 -0.83499 D81 1.07500 0.00253 0.03019 0.00562 0.03411 1.10911 D82 0.00344 0.00000 0.00026 0.00024 0.00059 0.00403 D83 0.12213 0.01334 0.07228 0.06199 0.11574 0.23786 D84 -0.80574 -0.00146 0.00111 0.01652 0.02231 -0.78343 D85 3.12420 0.00161 0.00832 0.01603 0.02998 -3.12900 D86 1.40276 -0.00015 0.00100 0.00941 0.00923 1.41199 D87 -0.10744 -0.01342 -0.07124 -0.06104 -0.11446 -0.22190 D88 0.01125 -0.00008 0.00078 0.00071 0.00069 0.01194 D89 -0.91662 -0.01489 -0.07039 -0.04476 -0.09274 -1.00936 D90 3.01332 -0.01181 -0.06318 -0.04525 -0.08507 2.92825 D91 1.29188 -0.01357 -0.07050 -0.05186 -0.10582 1.18606 D92 0.81419 0.00177 -0.00173 -0.01619 -0.02268 0.79151 D93 0.93288 0.01511 0.07030 0.04556 0.09246 1.02534 D94 0.00502 0.00030 -0.00088 0.00009 -0.00097 0.00405 D95 -2.34823 0.00337 0.00633 -0.00040 0.00671 -2.34153 D96 2.21351 0.00162 -0.00098 -0.00701 -0.01404 2.19947 D97 -3.12404 -0.00201 -0.00978 -0.01756 -0.03257 3.12657 D98 -3.00536 0.01133 0.06224 0.04419 0.08258 -2.92278 D99 2.34997 -0.00348 -0.00893 -0.00128 -0.01085 2.33911 D100 -0.00328 -0.00041 -0.00172 -0.00177 -0.00318 -0.00646 D101 -1.72473 -0.00216 -0.00904 -0.00838 -0.02393 -1.74865 D102 -1.39378 0.00015 -0.00095 -0.00904 -0.00863 -1.40241 D103 -1.27510 0.01349 0.07107 0.05271 0.10652 -1.16858 D104 -2.20296 -0.00132 -0.00010 0.00724 0.01309 -2.18987 D105 1.72698 0.00176 0.00711 0.00675 0.02076 1.74774 D106 0.00554 0.00000 -0.00021 0.00013 0.00001 0.00555 Item Value Threshold Converged? Maximum Force 0.053668 0.000450 NO RMS Force 0.013157 0.000300 NO Maximum Displacement 0.349936 0.001800 NO RMS Displacement 0.104030 0.001200 NO Predicted change in Energy=-1.651080D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110845 -1.447447 1.364718 2 6 0 -1.763533 -0.199171 1.005186 3 6 0 -1.777423 -0.202030 -0.511061 4 6 0 -1.132615 -1.447727 -0.885862 5 8 0 -0.717559 -2.165020 0.236095 6 1 0 -2.472475 0.335840 1.702688 7 1 0 -2.503644 0.343810 -1.194550 8 8 0 -0.941638 -2.000086 -1.964930 9 8 0 -0.900587 -1.999941 2.440064 10 6 0 -0.247684 1.633183 0.893098 11 6 0 -1.500806 1.391869 1.526794 12 6 0 -1.510570 1.387877 -1.060403 13 6 0 -0.252665 1.630171 -0.438574 14 1 0 -1.464268 1.437367 -2.157341 15 1 0 0.636251 1.728517 -1.072974 16 1 0 0.645405 1.735039 1.520451 17 1 0 -1.442482 1.453097 2.622823 18 6 0 -2.938276 1.742496 0.958213 19 1 0 -3.456577 2.639405 1.323823 20 1 0 -3.753017 1.043286 1.253038 21 6 0 -2.943685 1.743699 -0.481651 22 1 0 -3.470812 2.638394 -0.836860 23 1 0 -3.767299 1.047133 -0.772264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453773 0.000000 3 C 2.348178 1.516313 0.000000 4 C 2.250686 2.352235 1.451901 0.000000 5 O 1.394050 2.355870 2.352634 1.394837 0.000000 6 H 2.269003 1.129313 2.381825 3.417153 3.388942 7 H 3.420284 2.383575 1.136879 2.276974 3.395743 8 O 3.379438 3.569368 2.458714 1.227175 2.218541 9 O 1.227122 2.458928 3.565174 3.379433 2.217708 10 C 3.233844 2.380731 2.771239 3.666035 3.883140 11 C 2.870549 1.694848 2.601900 3.744300 3.864045 12 C 3.752340 2.617130 1.703170 2.866002 3.864305 13 C 3.668796 2.777347 2.384764 3.232311 3.882625 14 H 4.566395 3.573429 2.344339 3.170240 4.388998 15 H 4.368230 3.713986 3.141429 3.640388 4.325054 16 H 3.638252 3.132036 3.708014 4.368261 4.326396 17 H 3.178988 2.334483 3.559895 4.563077 4.394627 18 C 3.698714 2.269868 2.699542 4.103480 4.552112 19 H 4.712376 3.320458 3.776256 5.195013 5.636299 20 H 3.632809 2.358639 2.926744 4.200780 4.532263 21 C 4.117255 2.716282 2.268676 3.691688 4.555094 22 H 5.206774 3.789421 3.322908 4.708073 5.639541 23 H 4.224496 2.954265 2.363946 3.630260 4.542645 6 7 8 9 10 6 H 0.000000 7 H 2.897417 0.000000 8 O 4.609928 2.920136 0.000000 9 O 2.910401 4.612308 4.405185 0.000000 10 C 2.699672 3.333184 4.674456 4.002371 0.000000 11 C 1.445779 3.083801 4.900017 3.563524 1.424822 12 C 3.109135 1.447159 3.552484 4.909447 2.339065 13 C 3.344825 2.700580 3.997901 4.678042 1.331685 14 H 4.138800 1.789731 3.482276 5.767925 3.289924 15 H 4.394090 3.433823 4.145817 5.348337 2.157746 16 H 3.422301 4.384434 5.349555 4.145583 1.096154 17 H 1.776456 4.114477 5.763921 3.500075 2.109957 18 C 1.658280 2.603770 5.151529 4.511529 2.693598 19 H 2.533457 3.538367 6.218174 5.413189 3.390428 20 H 1.530507 2.835646 5.246073 4.336660 3.572799 21 C 2.641106 1.631426 4.497136 5.169672 3.028295 22 H 3.570397 2.515646 5.402292 6.233654 3.793648 23 H 2.882342 1.506590 4.323466 5.274633 3.937585 11 12 13 14 15 11 C 0.000000 12 C 2.587219 0.000000 13 C 2.340367 1.423974 0.000000 14 H 3.684597 1.099029 2.111709 0.000000 15 H 3.382180 2.173715 1.096498 2.381764 0.000000 16 H 2.173483 3.380763 2.157617 4.250351 2.593449 17 H 1.099285 3.684433 3.289251 4.780239 4.249223 18 C 1.585100 2.497781 3.029214 3.460127 4.111345 19 H 2.328644 3.322319 3.793369 4.187206 4.829658 20 H 2.295410 3.240266 3.931723 4.126058 5.014534 21 C 2.497906 1.585995 2.693758 2.256202 3.628475 22 H 3.319881 2.335875 3.395823 2.685583 4.213264 23 H 3.246768 2.300425 3.578258 2.715635 4.466090 16 17 18 19 20 16 H 0.000000 17 H 2.377811 0.000000 18 C 3.627524 2.256563 0.000000 19 H 4.205092 2.674193 1.098523 0.000000 20 H 4.460510 2.717136 1.113382 1.624956 0.000000 21 C 4.109751 3.460609 1.439875 2.079684 2.038319 22 H 4.828686 4.181921 2.075697 2.160730 2.644179 23 H 5.020131 4.134754 2.040921 2.650558 2.025356 21 22 23 21 C 0.000000 22 H 1.097505 0.000000 23 H 1.117139 1.619935 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 1.502993 -1.119813 -0.142162 2 6 0 0.119067 -0.763770 -0.409441 3 6 0 0.111369 0.752524 -0.409883 4 6 0 1.487440 1.130819 -0.142798 5 8 0 2.297981 0.010614 0.040875 6 1 0 -0.592579 -1.459534 -0.943126 7 1 0 -0.621480 1.437738 -0.944587 8 8 0 2.066688 2.212096 -0.107140 9 8 0 2.097072 -2.192985 -0.107505 10 6 0 -1.206632 -0.675179 1.566049 11 6 0 -1.329185 -1.297916 0.290393 12 6 0 -1.339202 1.289252 0.303249 13 6 0 -1.210858 0.656484 1.572436 14 1 0 -1.378161 2.385460 0.371617 15 1 0 -1.054894 1.283587 2.458283 16 1 0 -1.047449 -1.309821 2.445506 17 1 0 -1.366595 -2.394732 0.353832 18 6 0 -2.076800 -0.721013 -0.982711 19 1 0 -3.082547 -1.088732 -1.227680 20 1 0 -1.637093 -1.005102 -1.965346 21 6 0 -2.085651 0.718812 -0.974559 22 1 0 -3.094870 1.071956 -1.222111 23 1 0 -1.653507 1.020179 -1.959662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634692 0.8380947 0.6517898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3294732399 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=899367. SCF Done: E(RAM1) = 0.167613406974 A.U. after 14 cycles Convg = 0.7665D-08 -V/T = 1.0035 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 0.014082346 -0.009994195 0.031516058 2 6 0.007557383 0.013829903 -0.013425523 3 6 0.005668592 0.015871519 0.009508587 4 6 0.013056698 -0.010820221 -0.031029277 5 8 -0.000025641 -0.005900081 -0.000190666 6 1 -0.046093625 -0.103208763 0.017561316 7 1 -0.043107784 -0.105889831 -0.014234907 8 8 0.000475114 0.002275676 0.003738262 9 8 0.000372069 0.002161499 -0.003518204 10 6 0.027421976 0.035267666 0.011523903 11 6 -0.017224132 -0.015895646 0.000286931 12 6 -0.018839368 -0.016787033 -0.000106167 13 6 0.027431012 0.034918935 -0.011920013 14 1 -0.000481288 0.005956123 -0.013486682 15 1 0.002500344 0.000377178 -0.000311006 16 1 0.002722622 0.000415828 0.000373572 17 1 -0.000388286 0.006838107 0.013789289 18 6 0.011657316 0.061831937 0.043610089 19 1 0.013214300 0.026459509 0.014235755 20 1 -0.011772380 -0.014480799 0.014124738 21 6 0.009410888 0.062542391 -0.043302532 22 1 0.013418469 0.027568508 -0.015059065 23 1 -0.011056626 -0.013338209 -0.013684460 ------------------------------------------------------------------- Cartesian Forces: Max 0.105889831 RMS 0.027103675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073978502 RMS 0.011670030 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= -1.49D-01 DEPred=-1.65D-01 R= 9.00D-01 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.4270D+00 3.7290D+00 Trust test= 9.00D-01 RLast= 1.24D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00488 0.00901 0.00922 0.00954 Eigenvalues --- 0.01170 0.01251 0.01628 0.02052 0.02335 Eigenvalues --- 0.02419 0.02559 0.02596 0.02839 0.03049 Eigenvalues --- 0.04221 0.05050 0.05059 0.06210 0.07009 Eigenvalues --- 0.08118 0.08220 0.11003 0.11175 0.11812 Eigenvalues --- 0.12270 0.13449 0.14660 0.15086 0.15916 Eigenvalues --- 0.16261 0.18170 0.19578 0.20367 0.23480 Eigenvalues --- 0.23835 0.24794 0.24950 0.24962 0.27193 Eigenvalues --- 0.29294 0.30724 0.30929 0.30933 0.31012 Eigenvalues --- 0.31012 0.32245 0.33376 0.33562 0.33687 Eigenvalues --- 0.33694 0.36060 0.38697 0.40374 0.42917 Eigenvalues --- 0.48545 0.49204 0.49405 0.68216 0.96941 Eigenvalues --- 0.993221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.44438438D-02 EMin= 4.77343290D-03 Quartic linear search produced a step of 0.24908. Iteration 1 RMS(Cart)= 0.05337151 RMS(Int)= 0.00461143 Iteration 2 RMS(Cart)= 0.00222289 RMS(Int)= 0.00408899 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00408896 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00408896 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00001549 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00001745 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001875 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001952 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74723 0.01993 -0.00713 0.01791 0.01114 2.75838 R2 2.63437 0.01075 -0.00053 0.00342 0.00174 2.63612 R3 2.31892 -0.00399 0.00277 -0.00723 -0.00446 2.31446 R4 2.86542 0.02232 -0.04339 0.05563 0.00983 2.87524 R5 2.13409 -0.00252 -0.02534 -0.00503 -0.02096 2.11313 R6 3.20280 0.01867 0.00000 0.00000 -0.00001 3.20279 R7 4.28943 0.01843 0.03442 0.10075 0.12522 4.41465 R8 2.74369 0.01996 -0.00710 0.01765 0.01091 2.75460 R9 2.14839 -0.00587 -0.02828 -0.00935 -0.02770 2.12069 R10 3.21853 0.01780 0.00000 0.00000 0.00000 3.21853 R11 4.28718 0.01831 0.03381 0.10211 0.12579 4.41297 R12 2.63586 0.01045 -0.00027 0.00318 0.00174 2.63760 R13 2.31903 -0.00424 0.00279 -0.00735 -0.00456 2.31446 R14 2.73213 0.03297 0.04636 0.12378 0.17454 2.90667 R15 3.13370 0.03862 0.04841 0.17235 0.22964 3.36333 R16 2.73473 0.03247 0.04643 0.12328 0.17374 2.90847 R17 3.08295 0.04031 0.04657 0.17460 0.23053 3.31348 R18 2.69252 0.03690 -0.02981 0.06555 0.03677 2.72930 R19 2.51652 0.02244 -0.00224 0.10370 0.10392 2.62044 R20 2.07143 0.00247 -0.00263 0.00793 0.00530 2.07673 R21 2.07735 0.01411 -0.01592 0.02268 0.00675 2.08410 R22 2.99540 -0.00998 -0.06299 -0.00725 -0.07714 2.91826 R23 2.69092 0.03725 -0.02899 0.06535 0.03741 2.72833 R24 2.07686 0.01371 -0.01467 0.02192 0.00724 2.08411 R25 2.99710 -0.01051 -0.06434 -0.00870 -0.08015 2.91695 R26 2.07208 0.00224 -0.00263 0.00760 0.00497 2.07705 R27 2.07591 0.02011 -0.01495 0.03333 0.01838 2.09428 R28 2.10399 0.02145 -0.06041 0.04901 -0.01140 2.09259 R29 2.72097 0.07398 -0.06438 0.17111 0.10811 2.82908 R30 2.07398 0.02090 -0.01618 0.03504 0.01886 2.09284 R31 2.11109 0.02003 -0.06402 0.04784 -0.01618 2.09491 A1 1.94810 -0.00299 0.00022 -0.00117 -0.00022 1.94788 A2 2.31889 0.00179 -0.00079 0.00252 0.00131 2.32020 A3 2.01459 0.00114 0.00033 -0.00177 -0.00191 2.01269 A4 1.82326 -0.00085 0.00548 -0.00698 -0.00176 1.82150 A5 2.13634 -0.01498 -0.00717 -0.04124 -0.05202 2.08432 A6 2.90425 -0.00512 -0.00223 -0.00540 -0.00758 2.89667 A7 2.23033 0.00807 -0.01521 0.00718 -0.02133 2.20900 A8 1.54697 0.00603 -0.00282 0.01396 0.01119 1.55817 A9 1.82935 -0.00052 0.00524 -0.00612 -0.00109 1.82826 A10 2.22197 0.00833 -0.01571 0.00665 -0.02193 2.20003 A11 1.56093 0.00616 -0.00196 0.01376 0.01203 1.57295 A12 2.14174 -0.01543 -0.00587 -0.04000 -0.04939 2.09235 A13 2.88593 -0.00554 -0.00281 -0.00604 -0.00905 2.87688 A14 1.94521 -0.00316 0.00034 -0.00161 -0.00055 1.94466 A15 2.32168 0.00192 -0.00058 0.00285 0.00187 2.32355 A16 2.01475 0.00118 0.00000 -0.00166 -0.00212 2.01262 A17 1.87817 0.00748 -0.01143 0.01576 0.00321 1.88138 A18 1.41921 -0.00265 -0.01095 -0.05025 -0.06636 1.35285 A19 1.42256 -0.00189 -0.00983 -0.04848 -0.06393 1.35863 A20 2.02760 0.00145 -0.01257 -0.00452 -0.02159 2.00600 A21 2.06890 0.00070 -0.00519 -0.00762 -0.01125 2.05765 A22 2.18410 -0.00258 0.01720 0.00963 0.02866 2.21276 A23 2.44792 -0.00403 0.00174 0.01020 0.01597 2.46388 A24 1.52582 0.00310 0.00111 0.00975 0.01334 1.53917 A25 1.96854 0.00151 0.00081 0.00185 -0.00154 1.96700 A26 2.21503 -0.00755 -0.00529 -0.03189 -0.04211 2.17292 A27 1.97516 -0.00008 -0.01390 -0.01158 -0.02996 1.94520 A28 2.44875 -0.00492 0.00088 0.00851 0.01359 2.46234 A29 1.53967 0.00309 0.00095 0.00882 0.01209 1.55176 A30 1.97249 0.00171 0.00133 0.00193 -0.00073 1.97176 A31 2.21517 -0.00783 -0.00411 -0.03146 -0.04047 2.17470 A32 1.97380 0.00005 -0.01502 -0.01104 -0.03028 1.94353 A33 2.02681 0.00202 -0.01346 -0.00327 -0.02123 2.00558 A34 2.18380 -0.00278 0.01751 0.00921 0.02851 2.21231 A35 2.07003 0.00035 -0.00459 -0.00842 -0.01141 2.05862 A36 0.84199 0.00197 -0.00533 -0.02401 -0.03102 0.81098 A37 2.78106 -0.00440 -0.01723 -0.02170 -0.04124 2.73983 A38 1.40609 0.00143 0.00131 0.01822 0.01842 1.42451 A39 1.59415 -0.00619 0.00267 -0.01374 -0.01121 1.58294 A40 2.31270 -0.00014 0.00128 0.00619 0.00927 2.32197 A41 1.10846 -0.00555 -0.01867 -0.02509 -0.03697 1.07149 A42 2.03835 -0.01108 -0.01979 -0.04447 -0.06451 1.97384 A43 2.08185 -0.00820 -0.01295 -0.01537 -0.02893 2.05292 A44 2.01497 -0.00108 -0.00144 -0.01766 -0.02085 1.99412 A45 1.94152 -0.00053 0.00341 -0.00346 -0.00253 1.93899 A46 1.65023 -0.00022 0.00279 -0.00240 0.00349 1.65372 A47 1.90748 0.01042 0.01453 0.03407 0.04892 1.95641 A48 1.83649 0.00089 -0.00569 0.00860 0.00420 1.84069 A49 0.84776 0.00174 -0.00501 -0.02428 -0.03097 0.81679 A50 1.58111 -0.00600 0.00211 -0.01399 -0.01202 1.56910 A51 2.79896 -0.00469 -0.01749 -0.02153 -0.04140 2.75756 A52 1.41098 0.00136 0.00125 0.01832 0.01842 1.42940 A53 2.02111 -0.01185 -0.02226 -0.04684 -0.06873 1.95238 A54 2.32902 0.00033 0.00199 0.00696 0.01029 2.33931 A55 1.10420 -0.00527 -0.01869 -0.02429 -0.03573 1.06846 A56 1.94049 -0.00057 0.00236 -0.00470 -0.00482 1.93567 A57 2.09300 -0.00803 -0.01259 -0.01413 -0.02765 2.06535 A58 2.01680 -0.00126 -0.00064 -0.01747 -0.01984 1.99696 A59 1.90301 0.01061 0.01554 0.03490 0.05095 1.95396 A60 1.83629 0.00090 -0.00580 0.00894 0.00437 1.84067 A61 1.64086 -0.00038 0.00181 -0.00363 0.00154 1.64240 D1 0.02165 0.00071 0.00378 0.00224 0.00644 0.02809 D2 2.74364 -0.01277 -0.04680 -0.08040 -0.12785 2.61579 D3 2.88592 0.00467 0.01155 0.03099 0.04176 2.92769 D4 -3.05477 0.00198 0.00993 0.01082 0.02134 -3.03343 D5 -0.33278 -0.01151 -0.04065 -0.07182 -0.11295 -0.44573 D6 -0.19050 0.00594 0.01770 0.03957 0.05666 -0.13383 D7 -0.03488 -0.00123 -0.00582 -0.00336 -0.00963 -0.04451 D8 3.05383 -0.00220 -0.01084 -0.01015 -0.02158 3.03225 D9 -0.00057 -0.00012 -0.00026 -0.00072 -0.00098 -0.00155 D10 2.70012 -0.02229 -0.05161 -0.10276 -0.15367 2.54645 D11 3.08099 -0.00032 0.00120 0.00545 0.00680 3.08779 D12 -2.69185 0.02212 0.05233 0.10419 0.15574 -2.53611 D13 0.00884 -0.00006 0.00098 0.00215 0.00305 0.01189 D14 0.38971 0.02191 0.05380 0.11036 0.16352 0.55323 D15 -3.07773 0.00034 -0.00135 -0.00581 -0.00727 -3.08500 D16 -0.37704 -0.02183 -0.05270 -0.10786 -0.15996 -0.53700 D17 0.00383 0.00014 0.00011 0.00035 0.00051 0.00434 D18 2.12109 0.01220 0.04039 0.04778 0.08272 2.20381 D19 -1.54315 -0.00894 -0.01953 -0.06319 -0.08190 -1.62506 D20 1.34958 -0.00842 -0.01268 -0.04711 -0.05759 1.29199 D21 0.31335 0.00458 0.01623 0.04222 0.05217 0.36551 D22 -1.04297 -0.00198 -0.01450 -0.01707 -0.02925 -1.07222 D23 -2.87924 -0.00388 -0.00824 -0.02769 -0.03482 -2.91406 D24 -2.06040 -0.00462 -0.00477 -0.01974 -0.02351 -2.08391 D25 -3.09664 0.00838 0.02414 0.06959 0.08625 -3.01038 D26 1.83024 0.00182 -0.00659 0.01030 0.00483 1.83507 D27 -0.00603 -0.00008 -0.00033 -0.00032 -0.00074 -0.00677 D28 -0.02063 -0.00051 -0.00333 -0.00101 -0.00474 -0.02538 D29 3.05679 -0.00185 -0.00939 -0.00969 -0.01976 3.03702 D30 -2.74698 0.01304 0.04685 0.08077 0.12869 -2.61829 D31 0.33044 0.01170 0.04079 0.07208 0.11367 0.44411 D32 -2.92270 -0.00484 -0.01233 -0.03166 -0.04327 -2.96597 D33 0.15472 -0.00618 -0.01839 -0.04035 -0.05829 0.09643 D34 1.55704 0.00865 0.01890 0.06035 0.07873 1.63577 D35 -2.09703 -0.01229 -0.03990 -0.04777 -0.08245 -2.17948 D36 2.05725 0.00429 0.00316 0.01819 0.02014 2.07739 D37 -0.00603 -0.00008 -0.00033 -0.00032 -0.00074 -0.00677 D38 3.11148 -0.00877 -0.02493 -0.07199 -0.08950 3.02198 D39 -1.84413 -0.00193 0.00596 -0.01106 -0.00635 -1.85048 D40 -1.31576 0.00845 0.01220 0.04742 0.05728 -1.25849 D41 2.90413 0.00408 0.00870 0.02891 0.03640 2.94054 D42 -0.26154 -0.00462 -0.01590 -0.04276 -0.05236 -0.31390 D43 1.06604 0.00223 0.01499 0.01817 0.03079 1.09683 D44 0.03442 0.00115 0.00563 0.00283 0.00892 0.04334 D45 -3.05524 0.00216 0.01055 0.00968 0.02090 -3.03434 D46 -0.07055 -0.00233 0.00645 0.01689 0.02852 -0.04202 D47 -2.22647 -0.00633 0.00226 -0.00765 -0.00077 -2.22724 D48 0.02727 0.00246 -0.00775 -0.01709 -0.03034 -0.00307 D49 2.21055 0.00597 -0.00337 0.00599 -0.00204 2.20851 D50 1.17420 -0.00704 0.00115 -0.03895 -0.03646 1.13775 D51 -3.09482 -0.00309 0.00620 -0.00727 0.00388 -3.09093 D52 -0.50935 -0.01525 -0.04439 -0.09468 -0.13427 -0.64362 D53 -1.89413 -0.00095 0.01210 -0.00386 0.00650 -1.88763 D54 0.12003 0.00301 0.01714 0.02782 0.04684 0.16687 D55 2.70550 -0.00915 -0.03344 -0.05958 -0.09132 2.61418 D56 0.00144 -0.00003 0.00022 0.00036 0.00084 0.00228 D57 -3.06209 0.00633 0.01249 0.03876 0.05013 -3.01196 D58 3.06432 -0.00640 -0.01198 -0.03822 -0.04876 3.01557 D59 0.00080 -0.00004 0.00029 0.00018 0.00054 0.00133 D60 1.73735 0.00650 0.04186 0.05615 0.09628 1.83363 D61 -1.75970 0.00674 0.03192 0.05762 0.09111 -1.66859 D62 2.57625 0.01391 0.03915 0.08613 0.12241 2.69866 D63 0.48536 0.01392 0.04506 0.09016 0.13354 0.61890 D64 -1.96211 -0.00529 -0.00637 -0.02801 -0.03282 -1.99493 D65 0.82402 -0.00505 -0.01630 -0.02654 -0.03799 0.78603 D66 -1.12321 0.00212 -0.00908 0.00197 -0.00669 -1.12990 D67 3.06908 0.00213 -0.00316 0.00600 0.00444 3.07352 D68 -1.13526 0.00646 -0.00067 0.03785 0.03585 -1.09942 D69 1.93361 0.00038 -0.01171 0.00289 -0.00689 1.92672 D70 3.10051 0.00328 -0.00549 0.00856 -0.00206 3.09845 D71 -0.11380 -0.00281 -0.01653 -0.02639 -0.04480 -0.15860 D72 0.50964 0.01545 0.04428 0.09486 0.13447 0.64411 D73 -2.70467 0.00936 0.03325 0.05990 0.09174 -2.61293 D74 -1.72983 -0.00694 -0.04202 -0.05712 -0.09762 -1.82745 D75 -0.49238 -0.01417 -0.04482 -0.09065 -0.13385 -0.62623 D76 1.75554 -0.00655 -0.03083 -0.05676 -0.08927 1.66627 D77 -2.58354 -0.01401 -0.03852 -0.08624 -0.12195 -2.70549 D78 1.96282 0.00481 0.00499 0.02585 0.02922 1.99205 D79 -3.08291 -0.00242 0.00219 -0.00768 -0.00700 -3.08991 D80 -0.83499 0.00520 0.01618 0.02621 0.03757 -0.79742 D81 1.10911 -0.00226 0.00850 -0.00328 0.00489 1.11401 D82 0.00403 0.00007 0.00015 0.00019 0.00038 0.00441 D83 0.23786 0.00640 0.02883 0.04278 0.06080 0.29866 D84 -0.78343 0.00110 0.00556 0.03351 0.04044 -0.74299 D85 -3.12900 0.00330 0.00747 0.02628 0.03733 -3.09168 D86 1.41199 -0.00020 0.00230 0.01505 0.01600 1.42799 D87 -0.22190 -0.00652 -0.02851 -0.04308 -0.06104 -0.28294 D88 0.01194 -0.00019 0.00017 -0.00049 -0.00062 0.01131 D89 -1.00936 -0.00549 -0.02310 -0.00976 -0.02099 -1.03034 D90 2.92825 -0.00329 -0.02119 -0.01699 -0.02410 2.90416 D91 1.18606 -0.00679 -0.02636 -0.02822 -0.04543 1.14063 D92 0.79151 -0.00077 -0.00565 -0.03293 -0.03997 0.75154 D93 1.02534 0.00556 0.02303 0.00966 0.02045 1.04580 D94 0.00405 0.00026 -0.00024 0.00039 0.00009 0.00414 D95 -2.34153 0.00246 0.00167 -0.00684 -0.00302 -2.34455 D96 2.19947 -0.00104 -0.00350 -0.01807 -0.02435 2.17512 D97 3.12657 -0.00338 -0.00811 -0.02723 -0.03865 3.08792 D98 -2.92278 0.00295 0.02057 0.01536 0.02177 -2.90101 D99 2.33911 -0.00235 -0.00270 0.00609 0.00141 2.34052 D100 -0.00646 -0.00015 -0.00079 -0.00114 -0.00170 -0.00817 D101 -1.74865 -0.00365 -0.00596 -0.01237 -0.02303 -1.77169 D102 -1.40241 0.00029 -0.00215 -0.01477 -0.01554 -1.41795 D103 -1.16858 0.00662 0.02653 0.02782 0.04488 -1.12370 D104 -2.18987 0.00132 0.00326 0.01855 0.02452 -2.16535 D105 1.74774 0.00353 0.00517 0.01132 0.02141 1.76915 D106 0.00555 0.00002 0.00000 0.00009 0.00008 0.00562 Item Value Threshold Converged? Maximum Force 0.073110 0.000450 NO RMS Force 0.011442 0.000300 NO Maximum Displacement 0.263564 0.001800 NO RMS Displacement 0.054406 0.001200 NO Predicted change in Energy=-8.053881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089547 -1.491001 1.366217 2 6 0 -1.733033 -0.230800 1.007809 3 6 0 -1.748248 -0.234055 -0.513625 4 6 0 -1.112143 -1.490902 -0.888483 5 8 0 -0.697642 -2.207480 0.235281 6 1 0 -2.517007 0.196611 1.680953 7 1 0 -2.548389 0.204337 -1.167056 8 8 0 -0.941220 -2.055344 -1.961904 9 8 0 -0.899495 -2.056044 2.436099 10 6 0 -0.266507 1.703547 0.921093 11 6 0 -1.529282 1.366749 1.535841 12 6 0 -1.540073 1.362905 -1.067856 13 6 0 -0.271953 1.699937 -0.465567 14 1 0 -1.519954 1.411823 -2.169450 15 1 0 0.598438 1.813874 -1.127019 16 1 0 0.608467 1.822014 1.575381 17 1 0 -1.497260 1.430352 2.636398 18 6 0 -2.909627 1.787280 0.985753 19 1 0 -3.372804 2.702571 1.405182 20 1 0 -3.740856 1.119058 1.283686 21 6 0 -2.915476 1.788550 -0.511317 22 1 0 -3.389503 2.700996 -0.922734 23 1 0 -3.753688 1.124782 -0.804161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459670 0.000000 3 C 2.355336 1.521513 0.000000 4 C 2.254813 2.359933 1.457674 0.000000 5 O 1.394972 2.361376 2.357761 1.395758 0.000000 6 H 2.232652 1.118221 2.364876 3.379844 3.343607 7 H 3.379329 2.363088 1.122223 2.239250 3.347935 8 O 3.378886 3.574230 2.462905 1.224762 2.215874 9 O 1.224762 2.462989 3.569440 3.378972 2.215238 10 C 3.328763 2.428974 2.829888 3.767515 3.994038 11 C 2.896355 1.694843 2.609757 3.770613 3.893352 12 C 3.777892 2.624026 1.703170 2.891282 3.893007 13 C 3.769082 2.834314 2.433532 3.326595 3.992531 14 H 4.594843 3.583097 2.345802 3.198906 4.422474 15 H 4.470763 3.764830 3.174460 3.728879 4.439253 16 H 3.728682 3.165250 3.761046 4.472867 4.442816 17 H 3.211526 2.338230 3.571539 4.594217 4.431543 18 C 3.768896 2.336131 2.771774 4.182128 4.627547 19 H 4.775021 3.383994 3.865847 5.287410 5.712596 20 H 3.721378 2.435072 3.005283 4.294221 4.628839 21 C 4.196976 2.789926 2.335242 3.761525 4.630815 22 H 5.301125 3.881535 3.387567 4.770697 5.716664 23 H 4.318623 3.033790 2.439803 3.718423 4.639377 6 7 8 9 10 6 H 0.000000 7 H 2.848192 0.000000 8 O 4.563421 2.884603 0.000000 9 O 2.874204 4.561897 4.398201 0.000000 10 C 2.813004 3.437292 4.784994 4.102492 0.000000 11 C 1.538142 3.113749 4.928566 3.594803 1.444281 12 C 3.141750 1.539097 3.583626 4.937333 2.386195 13 C 3.450769 2.812662 4.097448 4.787574 1.386675 14 H 4.158901 1.876298 3.521258 5.798462 3.347789 15 H 4.495136 3.534789 4.247168 5.469542 2.225998 16 H 3.524439 4.483701 5.472461 4.249014 1.098958 17 H 1.864103 4.132100 5.796865 3.542937 2.128769 18 C 1.779798 2.696440 5.227722 4.573323 2.645236 19 H 2.662381 3.679299 6.315665 5.461178 3.298707 20 H 1.583204 2.874861 5.333727 4.413917 3.541779 21 C 2.738447 1.753418 4.558225 5.247128 3.012650 22 H 3.716501 2.645840 5.449471 6.333351 3.761343 23 H 2.926887 1.559377 4.400403 5.363148 3.933433 11 12 13 14 15 11 C 0.000000 12 C 2.603723 0.000000 13 C 2.386949 1.443770 0.000000 14 H 3.705578 1.102863 2.131604 0.000000 15 H 3.437724 2.186345 1.099128 2.394973 0.000000 16 H 2.186048 3.437108 2.226097 4.326915 2.702431 17 H 1.102858 3.705116 3.346079 4.805938 4.324622 18 C 1.544279 2.504613 3.011858 3.468064 4.095246 19 H 2.280365 3.357012 3.757693 4.228130 4.792973 20 H 2.239641 3.229962 3.928179 4.116098 5.012359 21 C 2.508048 1.543581 2.645403 2.199729 3.567537 22 H 3.359350 2.287343 3.306091 2.590652 4.090525 23 H 3.237613 2.241947 3.545127 2.633623 4.418154 16 17 18 19 20 16 H 0.000000 17 H 2.390239 0.000000 18 C 3.567332 2.201547 0.000000 19 H 4.081038 2.579166 1.108246 0.000000 20 H 4.415410 2.638268 1.107351 1.630257 0.000000 21 C 4.095559 3.470987 1.497082 2.171993 2.086027 22 H 4.795514 4.226410 2.169673 2.327977 2.737566 23 H 5.017644 4.125807 2.086895 2.741475 2.087894 21 22 23 21 C 0.000000 22 H 1.107485 0.000000 23 H 1.108578 1.622078 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 1.541066 -1.122038 -0.116241 2 6 0 0.152007 -0.766448 -0.389568 3 6 0 0.145038 0.755049 -0.390570 4 6 0 1.525989 1.132725 -0.116436 5 8 0 2.332656 0.010217 0.076970 6 1 0 -0.469768 -1.435911 -1.034265 7 1 0 -0.496899 1.412151 -1.035177 8 8 0 2.111427 2.208294 -0.095108 9 8 0 2.140684 -2.189809 -0.097128 10 6 0 -1.311204 -0.703963 1.548221 11 6 0 -1.327925 -1.306279 0.235634 12 6 0 -1.337367 1.297392 0.249060 13 6 0 -1.314647 0.682690 1.555236 14 1 0 -1.383293 2.398452 0.292230 15 1 0 -1.190297 1.336313 2.430105 16 1 0 -1.184810 -1.366076 2.416172 17 1 0 -1.376115 -2.407443 0.273229 18 6 0 -2.109981 -0.747689 -0.973152 19 1 0 -3.115057 -1.169162 -1.174126 20 1 0 -1.691699 -1.034600 -1.957503 21 6 0 -2.118662 0.749341 -0.964144 22 1 0 -3.127207 1.158776 -1.168402 23 1 0 -1.708881 1.053203 -1.948365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648576 0.8127839 0.6313935 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4055779479 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=899367. SCF Done: E(RAM1) = 0.825829131225E-01 A.U. after 13 cycles Convg = 0.6915D-08 -V/T = 1.0017 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 0.014882587 -0.005990383 0.026110527 2 6 -0.001589194 0.032326865 -0.011331733 3 6 -0.002635527 0.034275871 0.008500459 4 6 0.013817322 -0.006995797 -0.025466885 5 8 -0.000791097 -0.003662515 -0.000163021 6 1 -0.040714590 -0.087367793 0.008017933 7 1 -0.038775454 -0.089356389 -0.005567341 8 8 0.001123682 0.001290497 0.000532456 9 8 0.001072997 0.001153437 -0.000419539 10 6 0.011345704 0.021690898 -0.053062493 11 6 0.007340541 -0.018363117 -0.007423502 12 6 0.006494930 -0.019081224 0.006928738 13 6 0.011565900 0.021766414 0.052626719 14 1 0.001606792 0.001460243 -0.010531263 15 1 0.000035555 0.002046361 0.005951838 16 1 0.000129978 0.002021116 -0.005958235 17 1 0.001431272 0.002025463 0.010888036 18 6 0.004311860 0.050014231 -0.001037752 19 1 0.015707934 0.019408408 0.003688833 20 1 -0.012920126 -0.015104279 0.009782531 21 6 0.003337043 0.050945211 0.002048530 22 1 0.016365805 0.020490454 -0.004371698 23 1 -0.013143913 -0.014993971 -0.009743138 ------------------------------------------------------------------- Cartesian Forces: Max 0.089356389 RMS 0.023658999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049689877 RMS 0.008537098 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= -8.50D-02 DEPred=-8.05D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 8.44D-01 DXNew= 2.4000D+00 2.5324D+00 Trust test= 1.06D+00 RLast= 8.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00506 0.00927 0.00930 0.00977 Eigenvalues --- 0.01226 0.01307 0.01738 0.02060 0.02427 Eigenvalues --- 0.02535 0.02603 0.02725 0.03033 0.03290 Eigenvalues --- 0.04132 0.05161 0.05188 0.05800 0.06836 Eigenvalues --- 0.07699 0.07972 0.10332 0.10541 0.11707 Eigenvalues --- 0.12492 0.12923 0.14934 0.15632 0.15845 Eigenvalues --- 0.16090 0.17546 0.17854 0.20254 0.23329 Eigenvalues --- 0.23874 0.24724 0.24924 0.24940 0.26630 Eigenvalues --- 0.29480 0.30750 0.30887 0.30936 0.31012 Eigenvalues --- 0.31012 0.32049 0.33388 0.33562 0.33687 Eigenvalues --- 0.33694 0.36732 0.37199 0.38157 0.42923 Eigenvalues --- 0.47849 0.48909 0.55480 0.68826 0.96941 Eigenvalues --- 0.997261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.30279176D-02 EMin= 4.92873110D-03 Quartic linear search produced a step of 1.72744. Iteration 1 RMS(Cart)= 0.08274958 RMS(Int)= 0.04490346 Iteration 2 RMS(Cart)= 0.03189622 RMS(Int)= 0.01616767 Iteration 3 RMS(Cart)= 0.00124213 RMS(Int)= 0.01609551 Iteration 4 RMS(Cart)= 0.00002634 RMS(Int)= 0.01609548 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.01609548 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01609548 Iteration 1 RMS(Cart)= 0.00078206 RMS(Int)= 0.00056115 Iteration 2 RMS(Cart)= 0.00037639 RMS(Int)= 0.00062729 Iteration 3 RMS(Cart)= 0.00018138 RMS(Int)= 0.00069821 Iteration 4 RMS(Cart)= 0.00008755 RMS(Int)= 0.00073887 Iteration 5 RMS(Cart)= 0.00004235 RMS(Int)= 0.00075974 Iteration 6 RMS(Cart)= 0.00002055 RMS(Int)= 0.00077009 Iteration 7 RMS(Cart)= 0.00001002 RMS(Int)= 0.00077517 Iteration 8 RMS(Cart)= 0.00000492 RMS(Int)= 0.00077765 Iteration 9 RMS(Cart)= 0.00000243 RMS(Int)= 0.00077885 Iteration 10 RMS(Cart)= 0.00000122 RMS(Int)= 0.00077944 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00077973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75838 0.01639 0.01925 -0.00148 0.01987 2.77825 R2 2.63612 0.00943 0.00301 0.00069 -0.00297 2.63315 R3 2.31446 -0.00073 -0.00770 -0.00527 -0.01298 2.30149 R4 2.87524 0.00396 0.01697 -0.02180 -0.01941 2.85584 R5 2.11313 -0.00288 -0.03621 -0.01149 -0.01059 2.10254 R6 3.20279 0.00015 -0.00002 0.00000 0.00000 3.20279 R7 4.41465 0.00771 0.21631 0.03468 0.21377 4.62842 R8 2.75460 0.01653 0.01885 -0.00097 0.01999 2.77459 R9 2.12069 -0.00519 -0.04784 -0.01324 -0.02220 2.09849 R10 3.21853 -0.00037 0.00000 0.00000 0.00000 3.21852 R11 4.41297 0.00746 0.21730 0.03319 0.21379 4.62675 R12 2.63760 0.00916 0.00301 0.00061 -0.00308 2.63452 R13 2.31446 -0.00090 -0.00788 -0.00523 -0.01311 2.30135 R14 2.90667 0.02888 0.30151 0.13139 0.44628 3.35295 R15 3.36333 0.03340 0.39668 0.11660 0.54982 3.91315 R16 2.90847 0.02859 0.30012 0.13221 0.44348 3.35195 R17 3.31348 0.03479 0.39823 0.11849 0.55376 3.86724 R18 2.72930 0.01957 0.06352 -0.00373 0.06650 2.79580 R19 2.62044 -0.04969 0.17951 -0.21036 -0.01330 2.60714 R20 2.07673 -0.00323 0.00915 -0.01886 -0.00971 2.06702 R21 2.08410 0.01102 0.01166 0.00712 0.01878 2.10288 R22 2.91826 -0.00249 -0.13326 0.01639 -0.13887 2.77939 R23 2.72833 0.01943 0.06462 -0.00507 0.06651 2.79485 R24 2.08411 0.01061 0.01252 0.00649 0.01900 2.10311 R25 2.91695 -0.00253 -0.13846 0.01741 -0.14271 2.77424 R26 2.07705 -0.00334 0.00859 -0.01870 -0.01011 2.06694 R27 2.09428 0.01086 0.03174 -0.01260 0.01914 2.11342 R28 2.09259 0.02144 -0.01969 0.04448 0.02479 2.11738 R29 2.82908 0.01443 0.18675 -0.12168 0.07031 2.89939 R30 2.09284 0.01150 0.03258 -0.01157 0.02101 2.11385 R31 2.09491 0.02149 -0.02795 0.04954 0.02159 2.11650 A1 1.94788 -0.00486 -0.00038 -0.01672 -0.01287 1.93501 A2 2.32020 0.00223 0.00227 0.00834 0.00825 2.32845 A3 2.01269 0.00260 -0.00329 0.00842 0.00297 2.01566 A4 1.82150 0.00204 -0.00304 0.00924 0.00488 1.82639 A5 2.08432 -0.01418 -0.08986 -0.02807 -0.13237 1.95195 A6 2.89667 -0.00295 -0.01309 0.00494 -0.00935 2.88732 A7 2.20900 0.00398 -0.03685 -0.01375 -0.09834 2.11066 A8 1.55817 0.00113 0.01934 -0.01171 0.00881 1.56698 A9 1.82826 0.00224 -0.00188 0.00867 0.00554 1.83380 A10 2.20003 0.00443 -0.03789 -0.01157 -0.09558 2.10445 A11 1.57295 0.00126 0.02078 -0.01084 0.01105 1.58400 A12 2.09235 -0.01462 -0.08532 -0.02812 -0.12694 1.96541 A13 2.87688 -0.00328 -0.01564 0.00449 -0.01267 2.86421 A14 1.94466 -0.00497 -0.00095 -0.01648 -0.01322 1.93144 A15 2.32355 0.00226 0.00323 0.00793 0.00880 2.33235 A16 2.01262 0.00267 -0.00367 0.00860 0.00275 2.01537 A17 1.88138 0.00555 0.00554 0.01564 0.01522 1.89660 A18 1.35285 -0.01100 -0.11463 -0.05085 -0.17548 1.17737 A19 1.35863 -0.01057 -0.11044 -0.05069 -0.17260 1.18603 A20 2.00600 0.00593 -0.03730 0.01938 -0.03587 1.97013 A21 2.05765 0.00259 -0.01943 0.01650 0.00302 2.06067 A22 2.21276 -0.00891 0.04951 -0.03667 0.02076 2.23352 A23 2.46388 0.00091 0.02758 0.02088 0.06318 2.52706 A24 1.53917 0.00061 0.02305 0.00769 0.03793 1.57710 A25 1.96700 0.00129 -0.00266 -0.00123 -0.02353 1.94347 A26 2.17292 -0.00855 -0.07274 -0.04017 -0.13172 2.04120 A27 1.94520 0.00169 -0.05176 0.01924 -0.04891 1.89629 A28 2.46234 0.00023 0.02348 0.01944 0.05861 2.52095 A29 1.55176 0.00076 0.02088 0.00880 0.03564 1.58740 A30 1.97176 0.00124 -0.00125 -0.00268 -0.02234 1.94942 A31 2.17470 -0.00883 -0.06990 -0.04078 -0.12992 2.04478 A32 1.94353 0.00211 -0.05230 0.02187 -0.04601 1.89752 A33 2.00558 0.00636 -0.03667 0.01997 -0.03449 1.97109 A34 2.21231 -0.00903 0.04925 -0.03649 0.02057 2.23288 A35 2.05862 0.00229 -0.01971 0.01573 0.00206 2.06068 A36 0.81098 -0.00196 -0.05358 -0.00872 -0.06465 0.74633 A37 2.73983 -0.00309 -0.07124 -0.00378 -0.07905 2.66078 A38 1.42451 0.00113 0.03182 0.00010 0.02482 1.44933 A39 1.58294 -0.00124 -0.01937 0.01143 -0.00905 1.57388 A40 2.32197 0.00035 0.01601 0.02042 0.05435 2.37632 A41 1.07149 -0.00364 -0.06386 -0.01980 -0.05275 1.01874 A42 1.97384 -0.00420 -0.11143 -0.00752 -0.11584 1.85800 A43 2.05292 -0.00226 -0.04997 -0.01110 -0.05516 1.99776 A44 1.99412 -0.00064 -0.03602 -0.00045 -0.03999 1.95413 A45 1.93899 -0.00289 -0.00438 -0.00155 -0.01860 1.92039 A46 1.65372 0.00085 0.00603 0.02747 0.04363 1.69735 A47 1.95641 0.00378 0.08451 -0.01198 0.06429 2.02070 A48 1.84069 0.00228 0.00726 0.00255 0.01690 1.85759 A49 0.81679 -0.00208 -0.05350 -0.00837 -0.06456 0.75223 A50 1.56910 -0.00115 -0.02076 0.01112 -0.01083 1.55827 A51 2.75756 -0.00323 -0.07152 -0.00362 -0.07911 2.67845 A52 1.42940 0.00104 0.03182 -0.00032 0.02434 1.45374 A53 1.95238 -0.00454 -0.11872 -0.00797 -0.12107 1.83130 A54 2.33931 0.00052 0.01777 0.01996 0.05512 2.39443 A55 1.06846 -0.00340 -0.06172 -0.02015 -0.04933 1.01914 A56 1.93567 -0.00279 -0.00832 -0.00106 -0.02229 1.91338 A57 2.06535 -0.00225 -0.04776 -0.01196 -0.05422 2.01112 A58 1.99696 -0.00081 -0.03428 -0.00099 -0.03884 1.95812 A59 1.95396 0.00394 0.08802 -0.01103 0.06885 2.02280 A60 1.84067 0.00221 0.00756 0.00249 0.01700 1.85767 A61 1.64240 0.00081 0.00266 0.02762 0.04137 1.68377 D1 0.02809 0.00013 0.01112 -0.00366 0.00709 0.03518 D2 2.61579 -0.00946 -0.22085 -0.05406 -0.26605 2.34975 D3 2.92769 0.00530 0.07215 0.03765 0.10578 3.03347 D4 -3.03343 0.00057 0.03686 -0.00443 0.03101 -3.00242 D5 -0.44573 -0.00902 -0.19511 -0.05482 -0.24213 -0.68785 D6 -0.13383 0.00574 0.09788 0.03689 0.12971 -0.00413 D7 -0.04451 -0.00021 -0.01664 0.00666 -0.00908 -0.05359 D8 3.03225 -0.00051 -0.03727 0.00753 -0.02789 3.00436 D9 -0.00155 -0.00015 -0.00169 -0.00096 -0.00287 -0.00442 D10 2.54645 -0.01849 -0.26546 -0.05998 -0.30939 2.23706 D11 3.08779 0.00064 0.01175 0.01115 0.02357 3.11135 D12 -2.53611 0.01823 0.26904 0.05955 0.31135 -2.22476 D13 0.01189 -0.00012 0.00527 0.00053 0.00484 0.01673 D14 0.55323 0.01901 0.28247 0.07166 0.33779 0.89102 D15 -3.08500 -0.00068 -0.01255 -0.01185 -0.02509 -3.11009 D16 -0.53700 -0.01902 -0.27632 -0.07087 -0.33160 -0.86860 D17 0.00434 0.00011 0.00088 0.00027 0.00135 0.00569 D18 2.20381 0.00800 0.14290 0.02483 0.14513 2.34894 D19 -1.62506 -0.00672 -0.14148 -0.03174 -0.14682 -1.77187 D20 1.29199 -0.00336 -0.09949 -0.03109 -0.11657 1.17542 D21 0.36551 0.00353 0.09012 0.03303 0.09354 0.45905 D22 -1.07222 -0.00280 -0.05053 -0.04037 -0.08046 -1.15268 D23 -2.91406 -0.00527 -0.06015 -0.04124 -0.09801 -3.01206 D24 -2.08391 0.00177 -0.04061 0.00939 -0.02088 -2.10479 D25 -3.01038 0.00865 0.14900 0.07351 0.18923 -2.82115 D26 1.83507 0.00232 0.00835 0.00011 0.01523 1.85030 D27 -0.00677 -0.00014 -0.00127 -0.00076 -0.00231 -0.00908 D28 -0.02538 0.00012 -0.00819 0.00528 -0.00216 -0.02754 D29 3.03702 -0.00039 -0.03414 0.00628 -0.02659 3.01044 D30 -2.61829 0.00963 0.22231 0.05401 0.26838 -2.34991 D31 0.44411 0.00912 0.19636 0.05501 0.24396 0.68807 D32 -2.96597 -0.00541 -0.07475 -0.03854 -0.10877 -3.07474 D33 0.09643 -0.00592 -0.10070 -0.03754 -0.13319 -0.03676 D34 1.63577 0.00648 0.13601 0.03062 0.14183 1.77761 D35 -2.17948 -0.00804 -0.14242 -0.02448 -0.14493 -2.32441 D36 2.07739 -0.00190 0.03478 -0.00987 0.01378 2.09117 D37 -0.00677 -0.00014 -0.00127 -0.00076 -0.00232 -0.00909 D38 3.02198 -0.00909 -0.15461 -0.07802 -0.19853 2.82345 D39 -1.85048 -0.00251 -0.01097 -0.00164 -0.01987 -1.87035 D40 -1.25849 0.00356 0.09894 0.03291 0.11692 -1.14157 D41 2.94054 0.00531 0.06289 0.04201 0.10083 3.04136 D42 -0.31390 -0.00364 -0.09045 -0.03525 -0.09539 -0.40929 D43 1.09683 0.00295 0.05319 0.04113 0.08327 1.18010 D44 0.04334 0.00011 0.01541 -0.00729 0.00709 0.05042 D45 -3.03434 0.00046 0.03609 -0.00832 0.02619 -3.00815 D46 -0.04202 0.00394 0.04927 0.05706 0.12472 0.08270 D47 -2.22724 -0.00007 -0.00133 0.03025 0.04407 -2.18317 D48 -0.00307 -0.00367 -0.05241 -0.05664 -0.12808 -0.13115 D49 2.20851 -0.00004 -0.00352 -0.03059 -0.04947 2.15904 D50 1.13775 -0.00667 -0.06297 -0.04858 -0.11078 1.02697 D51 -3.09093 -0.00235 0.00671 -0.01206 0.00683 -3.08410 D52 -0.64362 -0.00973 -0.23195 -0.03660 -0.24609 -0.88971 D53 -1.88763 -0.00278 0.01123 -0.03915 -0.03614 -1.92377 D54 0.16687 0.00154 0.08091 -0.00263 0.08147 0.24833 D55 2.61418 -0.00584 -0.15775 -0.02717 -0.17145 2.44273 D56 0.00228 -0.00002 0.00144 0.00002 0.00192 0.00419 D57 -3.01196 0.00325 0.08659 0.00575 0.08664 -2.92532 D58 3.01557 -0.00329 -0.08422 -0.00574 -0.08374 2.93183 D59 0.00133 -0.00002 0.00093 -0.00001 0.00099 0.00232 D60 1.83363 0.00629 0.16632 0.04085 0.19796 2.03159 D61 -1.66859 0.00595 0.15739 0.05785 0.21841 -1.45018 D62 2.69866 0.00680 0.21145 0.02956 0.22407 2.92273 D63 0.61890 0.00640 0.23069 0.02770 0.24185 0.86075 D64 -1.99493 -0.00108 -0.05669 0.01004 -0.03897 -2.03390 D65 0.78603 -0.00143 -0.06563 0.02705 -0.01852 0.76751 D66 -1.12990 -0.00057 -0.01156 -0.00124 -0.01286 -1.14276 D67 3.07352 -0.00097 0.00768 -0.00310 0.00492 3.07845 D68 -1.09942 0.00637 0.06192 0.04885 0.10980 -0.98962 D69 1.92672 0.00249 -0.01191 0.03953 0.03598 1.96270 D70 3.09845 0.00254 -0.00357 0.01277 -0.00329 3.09516 D71 -0.15860 -0.00134 -0.07739 0.00345 -0.07711 -0.23571 D72 0.64411 0.00978 0.23230 0.03623 0.24636 0.89048 D73 -2.61293 0.00589 0.15847 0.02692 0.17254 -2.44039 D74 -1.82745 -0.00639 -0.16863 -0.04037 -0.20000 -2.02746 D75 -0.62623 -0.00659 -0.23121 -0.02811 -0.24259 -0.86882 D76 1.66627 -0.00582 -0.15421 -0.05757 -0.21563 1.45064 D77 -2.70549 -0.00686 -0.21066 -0.02988 -0.22334 -2.92883 D78 1.99205 0.00095 0.05048 -0.00955 0.03368 2.02573 D79 -3.08991 0.00075 -0.01210 0.00272 -0.00891 -3.09882 D80 -0.79742 0.00152 0.06490 -0.02674 0.01806 -0.77936 D81 1.11401 0.00048 0.00845 0.00095 0.01035 1.12435 D82 0.00441 0.00009 0.00065 0.00043 0.00120 0.00561 D83 0.29866 0.00427 0.10503 0.02508 0.08964 0.38831 D84 -0.74299 0.00197 0.06985 0.00332 0.07205 -0.67094 D85 -3.09168 0.00412 0.06448 0.03168 0.10733 -2.98435 D86 1.42799 0.00075 0.02763 0.00310 0.02261 1.45060 D87 -0.28294 -0.00431 -0.10545 -0.02434 -0.08980 -0.37274 D88 0.01131 -0.00013 -0.00108 0.00031 -0.00135 0.00996 D89 -1.03034 -0.00244 -0.03625 -0.02144 -0.01894 -1.04928 D90 2.90416 -0.00028 -0.04163 0.00691 0.01634 2.92050 D91 1.14063 -0.00365 -0.07847 -0.02167 -0.06838 1.07226 D92 0.75154 -0.00169 -0.06904 -0.00259 -0.07033 0.68121 D93 1.04580 0.00249 0.03533 0.02206 0.01811 1.06391 D94 0.00414 0.00019 0.00016 0.00030 0.00052 0.00466 D95 -2.34455 0.00234 -0.00522 0.02866 0.03580 -2.30874 D96 2.17512 -0.00103 -0.04206 0.00008 -0.04892 2.12620 D97 3.08792 -0.00410 -0.06677 -0.03091 -0.10770 2.98022 D98 -2.90101 0.00008 0.03761 -0.00626 -0.01925 -2.92026 D99 2.34052 -0.00223 0.00243 -0.02801 -0.03684 2.30368 D100 -0.00817 -0.00007 -0.00294 0.00034 -0.00156 -0.00973 D101 -1.77169 -0.00344 -0.03979 -0.02824 -0.08628 -1.85797 D102 -1.41795 -0.00067 -0.02684 -0.00278 -0.02149 -1.43944 D103 -1.12370 0.00351 0.07753 0.02187 0.06696 -1.05674 D104 -2.16535 0.00121 0.04235 0.00012 0.04937 -2.11598 D105 1.76915 0.00336 0.03698 0.02847 0.08465 1.85379 D106 0.00562 -0.00001 0.00014 -0.00011 -0.00007 0.00555 Item Value Threshold Converged? Maximum Force 0.049673 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.580917 0.001800 NO RMS Displacement 0.110975 0.001200 NO Predicted change in Energy=-1.060478D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068169 -1.579009 1.370478 2 6 0 -1.693374 -0.300047 1.003296 3 6 0 -1.712189 -0.303884 -0.507825 4 6 0 -1.092763 -1.577813 -0.894052 5 8 0 -0.688046 -2.290027 0.234022 6 1 0 -2.621907 -0.110797 1.586327 7 1 0 -2.653251 -0.101533 -1.061550 8 8 0 -0.952247 -2.155858 -1.956698 9 8 0 -0.908762 -2.159177 2.429375 10 6 0 -0.327067 1.867559 0.918236 11 6 0 -1.569934 1.315448 1.500726 12 6 0 -1.582000 1.311879 -1.030456 13 6 0 -0.332892 1.862541 -0.461381 14 1 0 -1.584351 1.361307 -2.142275 15 1 0 0.509319 2.033546 -1.137982 16 1 0 0.520029 2.045335 1.587012 17 1 0 -1.562959 1.385684 2.611284 18 6 0 -2.840515 1.863955 1.002739 19 1 0 -3.155757 2.819246 1.491412 20 1 0 -3.718130 1.245148 1.322619 21 6 0 -2.846785 1.865599 -0.531536 22 1 0 -3.175028 2.818027 -1.017753 23 1 0 -3.730023 1.252631 -0.845497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470187 0.000000 3 C 2.359816 1.511244 0.000000 4 C 2.264664 2.365027 1.468249 0.000000 5 O 1.393403 2.358493 2.354564 1.394129 0.000000 6 H 2.148567 1.112616 2.291363 3.262315 3.212101 7 H 3.257328 2.285686 1.110475 2.154666 3.214039 8 O 3.378801 3.571396 2.471144 1.217824 2.210669 9 O 1.217895 2.470968 3.565775 3.378906 2.210297 10 C 3.554235 2.563698 2.944041 3.967527 4.228945 11 C 2.940513 1.694845 2.583942 3.785977 3.921953 12 C 3.792854 2.597471 1.703168 2.933987 3.920687 13 C 3.967443 2.944992 2.568660 3.549739 4.225345 14 H 4.609917 3.559017 2.336799 3.230812 4.447740 15 H 4.672407 3.857795 3.285692 3.958293 4.691413 16 H 3.962970 3.277300 3.858753 4.678032 4.699510 17 H 3.251742 2.333307 3.550459 4.614194 4.464046 18 C 3.889787 2.449252 2.873056 4.300956 4.741267 19 H 4.870041 3.479484 3.979294 5.411147 5.811652 20 H 3.873041 2.566950 3.126312 4.446942 4.781623 21 C 4.318155 2.894148 2.448373 3.881379 4.745046 22 H 5.429220 4.000290 3.485147 4.865649 5.817580 23 H 4.473723 3.158604 2.570684 3.868968 4.792641 6 7 8 9 10 6 H 0.000000 7 H 2.648079 0.000000 8 O 4.418491 2.813353 0.000000 9 O 2.800260 4.411768 4.386290 0.000000 10 C 3.102665 3.634282 4.984373 4.340105 0.000000 11 C 1.774303 3.121966 4.938146 3.656851 1.479472 12 C 3.154832 1.773775 3.644134 4.946909 2.383493 13 C 3.650584 3.098687 4.332101 4.986212 1.379638 14 H 4.140783 2.109601 3.578329 5.809493 3.347205 15 H 4.671685 3.816576 4.511937 5.684708 2.226011 16 H 3.810600 4.657642 5.689947 4.519839 1.093818 17 H 2.100325 4.109776 5.812224 3.609309 2.150824 18 C 2.070751 2.856484 5.336920 4.685355 2.514871 19 H 2.979792 3.911659 6.441784 5.541972 3.039033 20 H 1.763472 2.937989 5.474566 4.550482 3.471344 21 C 2.905522 2.046456 4.668242 5.359268 2.907030 22 H 3.957927 2.966142 5.528282 6.464612 3.572439 23 H 3.000104 1.743524 4.535262 5.506790 3.881881 11 12 13 14 15 11 C 0.000000 12 C 2.531213 0.000000 13 C 2.383159 1.478968 0.000000 14 H 3.643318 1.112920 2.154714 0.000000 15 H 3.435365 2.214945 1.093778 2.417429 0.000000 16 H 2.215429 3.436223 2.226387 4.336346 2.725041 17 H 1.112799 3.642538 3.343909 4.753670 4.332558 18 C 1.470792 2.454084 2.903760 3.423699 3.979049 19 H 2.185482 3.332969 3.563320 4.218837 4.578625 20 H 2.156714 3.178752 3.876038 4.070872 4.954539 21 C 2.462338 1.468063 2.514874 2.107731 3.414589 22 H 3.343173 2.192345 3.049630 2.432455 3.768856 23 H 3.189780 2.156785 3.472757 2.509453 4.320578 16 17 18 19 20 16 H 0.000000 17 H 2.413113 0.000000 18 C 3.415777 2.109102 0.000000 19 H 3.757590 2.417895 1.118374 0.000000 20 H 4.321134 2.514989 1.120471 1.680042 0.000000 21 C 3.981958 3.428680 1.534288 2.257703 2.140583 22 H 4.586425 4.221407 2.259322 2.509239 2.871628 23 H 4.960688 4.082059 2.140307 2.871447 2.168161 21 22 23 21 C 0.000000 22 H 1.118601 0.000000 23 H 1.120005 1.669777 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 1.616137 -1.127363 -0.059715 2 6 0 0.224140 -0.761890 -0.360089 3 6 0 0.218115 0.749337 -0.363465 4 6 0 1.601214 1.137253 -0.059629 5 8 0 2.393016 0.009659 0.152920 6 1 0 -0.177796 -1.337331 -1.223355 7 1 0 -0.203500 1.310622 -1.223903 8 8 0 2.192367 2.201923 -0.049014 9 8 0 2.221261 -2.184270 -0.053451 10 6 0 -1.558052 -0.702342 1.481864 11 6 0 -1.314286 -1.269946 0.137527 12 6 0 -1.322544 1.261215 0.151444 13 6 0 -1.559389 0.677275 1.489452 14 1 0 -1.375014 2.372698 0.172509 15 1 0 -1.528228 1.344967 2.355227 16 1 0 -1.527598 -1.380031 2.339913 17 1 0 -1.376977 -2.380915 0.149329 18 6 0 -2.150111 -0.763355 -0.961560 19 1 0 -3.151185 -1.254675 -1.046490 20 1 0 -1.755881 -1.071383 -1.964134 21 6 0 -2.158568 0.770875 -0.951207 22 1 0 -3.163357 1.254523 -1.039246 23 1 0 -1.773563 1.096668 -1.951228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972400 0.7671347 0.6000178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1506712756 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=899367. SCF Done: E(RAM1) = -0.251789817573E-01 A.U. after 13 cycles Convg = 0.7489D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018124695 0.004518401 0.015086627 2 6 -0.021030229 0.064485287 0.006622189 3 6 -0.019340411 0.066246699 -0.007640635 4 6 0.016783995 0.003371409 -0.014301747 5 8 0.001481224 -0.008064269 -0.000150652 6 1 -0.025545350 -0.050971334 -0.002588717 7 1 -0.026336404 -0.052230073 0.002754264 8 8 0.002588395 -0.003503454 -0.009404179 9 8 0.002698204 -0.003682054 0.009357615 10 6 -0.001840270 -0.008496696 -0.044861597 11 6 0.055698453 -0.035497605 0.018707071 12 6 0.055967368 -0.037185999 -0.020080078 13 6 -0.001653796 -0.007927927 0.044574388 14 1 0.005132502 -0.006335846 -0.005753225 15 1 0.000348188 0.006347865 0.004055073 16 1 0.000293569 0.006240375 -0.004182962 17 1 0.004803069 -0.006430479 0.006131760 18 6 -0.040168892 0.030408312 -0.024318510 19 1 0.012635885 0.010560267 -0.006723652 20 1 -0.006351791 -0.007026689 0.002628562 21 6 -0.041263194 0.031828630 0.026262253 22 1 0.013944477 0.011073570 0.006621092 23 1 -0.006969685 -0.007728388 -0.002794939 ------------------------------------------------------------------- Cartesian Forces: Max 0.066246699 RMS 0.023780583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046698613 RMS 0.008429366 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.08D-01 DEPred=-1.06D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 1.77D+00 DXNew= 4.0363D+00 5.3104D+00 Trust test= 1.02D+00 RLast= 1.77D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00562 0.00936 0.00945 0.01053 Eigenvalues --- 0.01240 0.01581 0.01955 0.02087 0.02398 Eigenvalues --- 0.02717 0.02844 0.03276 0.03387 0.03803 Eigenvalues --- 0.04982 0.05124 0.05248 0.05815 0.06486 Eigenvalues --- 0.06791 0.07653 0.08980 0.09045 0.10022 Eigenvalues --- 0.12009 0.12285 0.14124 0.15181 0.15480 Eigenvalues --- 0.16008 0.17100 0.17520 0.19698 0.23041 Eigenvalues --- 0.23705 0.24675 0.24868 0.24913 0.26791 Eigenvalues --- 0.29403 0.30490 0.30953 0.31011 0.31012 Eigenvalues --- 0.31055 0.32856 0.33396 0.33562 0.33687 Eigenvalues --- 0.33699 0.36319 0.36799 0.38001 0.42954 Eigenvalues --- 0.47815 0.48130 0.55167 0.67748 0.96941 Eigenvalues --- 0.997651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97556625D-02 EMin= 5.30515974D-03 Quartic linear search produced a step of 0.40424. Iteration 1 RMS(Cart)= 0.04278742 RMS(Int)= 0.01577100 Iteration 2 RMS(Cart)= 0.01164190 RMS(Int)= 0.00643411 Iteration 3 RMS(Cart)= 0.00013815 RMS(Int)= 0.00643164 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00643164 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00643164 Iteration 1 RMS(Cart)= 0.00046795 RMS(Int)= 0.00032733 Iteration 2 RMS(Cart)= 0.00021924 RMS(Int)= 0.00036581 Iteration 3 RMS(Cart)= 0.00010281 RMS(Int)= 0.00040585 Iteration 4 RMS(Cart)= 0.00004826 RMS(Int)= 0.00042809 Iteration 5 RMS(Cart)= 0.00002269 RMS(Int)= 0.00043917 Iteration 6 RMS(Cart)= 0.00001070 RMS(Int)= 0.00044450 Iteration 7 RMS(Cart)= 0.00000506 RMS(Int)= 0.00044704 Iteration 8 RMS(Cart)= 0.00000240 RMS(Int)= 0.00044825 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00044882 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00044909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77825 0.01495 0.00803 0.02671 0.03574 2.81399 R2 2.63315 0.01242 -0.00120 0.02123 0.01688 2.65003 R3 2.30149 0.01024 -0.00525 0.00935 0.00411 2.30560 R4 2.85584 0.00968 -0.00784 0.04540 0.03097 2.88681 R5 2.10254 0.00065 -0.00428 0.01426 0.02398 2.12652 R6 3.20279 -0.03126 0.00000 0.00000 0.00000 3.20279 R7 4.62842 -0.00555 0.08641 0.04853 0.11843 4.74684 R8 2.77459 0.01509 0.00808 0.02692 0.03599 2.81058 R9 2.09849 0.00047 -0.00897 0.01770 0.02338 2.12187 R10 3.21852 -0.03133 0.00000 0.00000 0.00000 3.21852 R11 4.62675 -0.00568 0.08642 0.04920 0.11968 4.74643 R12 2.63452 0.01224 -0.00124 0.02100 0.01659 2.65111 R13 2.30135 0.01017 -0.00530 0.00932 0.00402 2.30538 R14 3.35295 0.01580 0.18040 0.12351 0.30779 3.66074 R15 3.91315 0.01779 0.22226 0.11376 0.35309 4.26624 R16 3.35195 0.01644 0.17927 0.12574 0.30791 3.65986 R17 3.86724 0.01850 0.22385 0.11777 0.35856 4.22580 R18 2.79580 0.00356 0.02688 0.02261 0.05236 2.84816 R19 2.60714 -0.03499 -0.00538 -0.02362 -0.02157 2.58556 R20 2.06702 -0.00132 -0.00393 0.00081 -0.00312 2.06390 R21 2.10288 0.00574 0.00759 0.01136 0.01896 2.12184 R22 2.77939 0.04556 -0.05614 0.17336 0.11128 2.89067 R23 2.79485 0.00339 0.02689 0.02210 0.05200 2.84685 R24 2.10311 0.00546 0.00768 0.01058 0.01827 2.12138 R25 2.77424 0.04670 -0.05769 0.17796 0.11461 2.88885 R26 2.06694 -0.00125 -0.00409 0.00115 -0.00294 2.06400 R27 2.11342 0.00252 0.00774 -0.00022 0.00751 2.12093 R28 2.11738 0.00961 0.01002 0.02824 0.03826 2.15565 R29 2.89939 -0.01129 0.02842 -0.00546 0.02599 2.92537 R30 2.11385 0.00246 0.00849 -0.00064 0.00785 2.12170 R31 2.11650 0.01051 0.00873 0.03261 0.04134 2.15785 A1 1.93501 -0.00386 -0.00520 -0.00858 -0.01178 1.92323 A2 2.32845 0.00127 0.00333 0.00287 0.00512 2.33357 A3 2.01566 0.00262 0.00120 0.00629 0.00653 2.02219 A4 1.82639 0.00175 0.00197 0.00062 0.00189 1.82827 A5 1.95195 -0.00892 -0.05351 -0.01729 -0.07689 1.87506 A6 2.88732 0.00069 -0.00378 0.00658 0.00078 2.88811 A7 2.11066 0.00141 -0.03975 -0.00037 -0.05799 2.05267 A8 1.56698 -0.00222 0.00356 -0.00505 -0.00042 1.56656 A9 1.83380 0.00171 0.00224 0.00015 0.00172 1.83552 A10 2.10445 0.00196 -0.03864 0.00266 -0.05331 2.05115 A11 1.58400 -0.00230 0.00447 -0.00604 -0.00088 1.58312 A12 1.96541 -0.00919 -0.05131 -0.01763 -0.07431 1.89110 A13 2.86421 0.00075 -0.00512 0.00744 0.00032 2.86453 A14 1.93144 -0.00384 -0.00534 -0.00834 -0.01172 1.91972 A15 2.33235 0.00117 0.00356 0.00240 0.00489 2.33724 A16 2.01537 0.00271 0.00111 0.00652 0.00667 2.02205 A17 1.89660 0.00432 0.00615 0.01754 0.02086 1.91747 A18 1.17737 -0.02164 -0.07093 -0.05011 -0.12134 1.05603 A19 1.18603 -0.02199 -0.06977 -0.05174 -0.12198 1.06405 A20 1.97013 0.00567 -0.01450 0.02713 0.00708 1.97721 A21 2.06067 0.00286 0.00122 0.00231 0.00556 2.06623 A22 2.23352 -0.00846 0.00839 -0.02373 -0.01277 2.22075 A23 2.52706 0.00198 0.02554 -0.02713 -0.00004 2.52703 A24 1.57710 0.00053 0.01533 0.01617 0.03447 1.61157 A25 1.94347 -0.00085 -0.00951 0.00577 -0.00957 1.93390 A26 2.04120 0.00268 -0.05325 0.00533 -0.05462 1.98658 A27 1.89629 0.00383 -0.01977 0.04327 0.01895 1.91524 A28 2.52095 0.00214 0.02369 -0.02535 0.00039 2.52134 A29 1.58740 0.00065 0.01441 0.01645 0.03329 1.62069 A30 1.94942 -0.00115 -0.00903 0.00412 -0.01030 1.93913 A31 2.04478 0.00220 -0.05252 0.00212 -0.05728 1.98750 A32 1.89752 0.00444 -0.01860 0.04524 0.02225 1.91977 A33 1.97109 0.00573 -0.01394 0.02752 0.00815 1.97924 A34 2.23288 -0.00840 0.00831 -0.02367 -0.01283 2.22005 A35 2.06068 0.00273 0.00083 0.00172 0.00454 2.06522 A36 0.74633 -0.00659 -0.02613 -0.00210 -0.02626 0.72007 A37 2.66078 -0.00044 -0.03195 0.01010 -0.02357 2.63721 A38 1.44933 0.00191 0.01003 0.00663 0.01237 1.46170 A39 1.57388 0.00223 -0.00366 0.00543 0.00086 1.57475 A40 2.37632 0.00169 0.02197 0.03341 0.06455 2.44087 A41 1.01874 -0.00044 -0.02132 0.00176 -0.00577 1.01297 A42 1.85800 0.00223 -0.04683 0.00012 -0.04534 1.81266 A43 1.99776 0.00509 -0.02230 -0.00624 -0.02582 1.97195 A44 1.95413 -0.00129 -0.01617 -0.00127 -0.01807 1.93605 A45 1.92039 -0.00453 -0.00752 0.00290 -0.00830 1.91208 A46 1.69735 0.00090 0.01764 0.02424 0.04627 1.74362 A47 2.02070 -0.00332 0.02599 -0.02742 -0.00828 2.01242 A48 1.85759 0.00390 0.00683 0.01217 0.02153 1.87912 A49 0.75223 -0.00660 -0.02610 -0.00234 -0.02662 0.72562 A50 1.55827 0.00229 -0.00438 0.00566 0.00042 1.55868 A51 2.67845 -0.00040 -0.03198 0.01058 -0.02312 2.65533 A52 1.45374 0.00180 0.00984 0.00618 0.01175 1.46549 A53 1.83130 0.00253 -0.04894 0.00223 -0.04454 1.78676 A54 2.39443 0.00144 0.02228 0.03220 0.06376 2.45819 A55 1.01914 -0.00050 -0.01994 0.00118 -0.00476 1.01438 A56 1.91338 -0.00425 -0.00901 0.00505 -0.00775 1.90563 A57 2.01112 0.00499 -0.02192 -0.00711 -0.02611 1.98501 A58 1.95812 -0.00152 -0.01570 -0.00323 -0.01956 1.93856 A59 2.02280 -0.00331 0.02783 -0.02752 -0.00678 2.01602 A60 1.85767 0.00380 0.00687 0.01144 0.02079 1.87846 A61 1.68377 0.00103 0.01672 0.02554 0.04696 1.73073 D1 0.03518 -0.00085 0.00286 -0.01362 -0.01080 0.02437 D2 2.34975 -0.00410 -0.10755 -0.02612 -0.12970 2.22004 D3 3.03347 0.00531 0.04276 0.04630 0.08760 3.12107 D4 -3.00242 -0.00141 0.01253 -0.02123 -0.00931 -3.01173 D5 -0.68785 -0.00466 -0.09788 -0.03373 -0.12820 -0.81606 D6 -0.00413 0.00475 0.05243 0.03870 0.08909 0.08497 D7 -0.05359 0.00141 -0.00367 0.02328 0.02018 -0.03341 D8 3.00436 0.00185 -0.01127 0.02936 0.01913 3.02349 D9 -0.00442 -0.00012 -0.00116 -0.00126 -0.00255 -0.00697 D10 2.23706 -0.00990 -0.12507 -0.02394 -0.13910 2.09797 D11 3.11135 0.00167 0.00953 0.01607 0.02552 3.13688 D12 -2.22476 0.00963 0.12586 0.02272 0.13795 -2.08680 D13 0.01673 -0.00014 0.00196 0.00004 0.00141 0.01814 D14 0.89102 0.01143 0.13655 0.04005 0.16602 1.05704 D15 -3.11009 -0.00176 -0.01014 -0.01709 -0.02722 -3.13731 D16 -0.86860 -0.01153 -0.13405 -0.03978 -0.16377 -1.03237 D17 0.00569 0.00004 0.00055 0.00024 0.00085 0.00654 D18 2.34894 -0.00758 0.05867 -0.03447 0.01565 2.36459 D19 -1.77187 -0.01261 -0.05935 -0.05103 -0.09180 -1.86368 D20 1.17542 -0.00019 -0.04712 -0.05762 -0.09894 1.07648 D21 0.45905 0.00310 0.03781 0.01757 0.04375 0.50280 D22 -1.15268 -0.00252 -0.03252 -0.04709 -0.07554 -1.22821 D23 -3.01206 -0.00611 -0.03962 -0.05845 -0.09672 -3.10879 D24 -2.10479 0.00583 -0.00844 0.00033 -0.00374 -2.10853 D25 -2.82115 0.00913 0.07649 0.07552 0.13895 -2.68221 D26 1.85030 0.00350 0.00616 0.01086 0.01966 1.86997 D27 -0.00908 -0.00009 -0.00093 -0.00049 -0.00153 -0.01061 D28 -0.02754 0.00104 -0.00087 0.01569 0.01507 -0.01247 D29 3.01044 0.00161 -0.01075 0.02343 0.01327 3.02371 D30 -2.34991 0.00401 0.10849 0.02540 0.13018 -2.21972 D31 0.68807 0.00458 0.09862 0.03314 0.12839 0.81646 D32 -3.07474 -0.00529 -0.04397 -0.04538 -0.08756 3.12089 D33 -0.03676 -0.00472 -0.05384 -0.03764 -0.08936 -0.12612 D34 1.77761 0.01244 0.05733 0.05015 0.09004 1.86765 D35 -2.32441 0.00749 -0.05859 0.03498 -0.01546 -2.33987 D36 2.09117 -0.00551 0.00557 0.00203 0.00291 2.09408 D37 -0.00909 -0.00009 -0.00094 -0.00049 -0.00152 -0.01061 D38 2.82345 -0.00949 -0.08025 -0.07975 -0.14647 2.67698 D39 -1.87035 -0.00355 -0.00803 -0.01101 -0.02186 -1.89221 D40 -1.14157 0.00064 0.04726 0.06099 0.10201 -1.03956 D41 3.04136 0.00607 0.04076 0.05847 0.09757 3.13893 D42 -0.40929 -0.00334 -0.03856 -0.02078 -0.04738 -0.45666 D43 1.18010 0.00261 0.03366 0.04795 0.07724 1.25734 D44 0.05042 -0.00148 0.00286 -0.02408 -0.02185 0.02857 D45 -3.00815 -0.00192 0.01059 -0.03020 -0.02054 -3.02869 D46 0.08270 0.00378 0.05042 0.03223 0.08788 0.17058 D47 -2.18317 0.00224 0.01782 0.02246 0.04293 -2.14024 D48 -0.13115 -0.00335 -0.05177 -0.02708 -0.08422 -0.21537 D49 2.15904 -0.00191 -0.02000 -0.01911 -0.04192 2.11712 D50 1.02697 -0.00781 -0.04478 -0.04242 -0.08845 0.93852 D51 -3.08410 -0.00544 0.00276 -0.03368 -0.02864 -3.11274 D52 -0.88971 0.00144 -0.09948 0.03691 -0.05468 -0.94438 D53 -1.92377 -0.00715 -0.01461 -0.06817 -0.08624 -2.01001 D54 0.24833 -0.00478 0.03293 -0.05944 -0.02642 0.22191 D55 2.44273 0.00209 -0.06931 0.01116 -0.05246 2.39027 D56 0.00419 -0.00016 0.00078 -0.00169 -0.00088 0.00331 D57 -2.92532 -0.00110 0.03502 -0.03433 -0.00101 -2.92633 D58 2.93183 0.00087 -0.03385 0.03157 -0.00057 2.93126 D59 0.00232 -0.00007 0.00040 -0.00108 -0.00070 0.00161 D60 2.03159 -0.00205 0.08002 -0.04405 0.03311 2.06471 D61 -1.45018 -0.00182 0.08829 -0.00563 0.08439 -1.36579 D62 2.92273 -0.00513 0.09058 -0.03137 0.05325 2.97599 D63 0.86075 -0.00624 0.09777 -0.04765 0.04309 0.90384 D64 -2.03390 0.00235 -0.01575 0.00683 -0.00620 -2.04011 D65 0.76751 0.00258 -0.00749 0.04526 0.04507 0.81259 D66 -1.14276 -0.00073 -0.00520 0.01952 0.01394 -1.12882 D67 3.07845 -0.00184 0.00199 0.00324 0.00377 3.08222 D68 -0.98962 0.00787 0.04438 0.04114 0.08664 -0.90298 D69 1.96270 0.00717 0.01454 0.06648 0.08438 2.04708 D70 3.09516 0.00549 -0.00133 0.03340 0.02974 3.12490 D71 -0.23571 0.00479 -0.03117 0.05874 0.02749 -0.20822 D72 0.89048 -0.00167 0.09959 -0.03659 0.05511 0.94559 D73 -2.44039 -0.00237 0.06975 -0.01125 0.05286 -2.38753 D74 -2.02746 0.00223 -0.08085 0.04498 -0.03300 -2.06046 D75 -0.86882 0.00608 -0.09807 0.04589 -0.04501 -0.91383 D76 1.45064 0.00178 -0.08717 0.00458 -0.08467 1.36597 D77 -2.92883 0.00507 -0.09028 0.03035 -0.05379 -2.98263 D78 2.02573 -0.00203 0.01362 -0.00375 0.00739 2.03311 D79 -3.09882 0.00182 -0.00360 -0.00285 -0.00462 -3.10344 D80 -0.77936 -0.00248 0.00730 -0.04415 -0.04428 -0.82364 D81 1.12435 0.00081 0.00418 -0.01839 -0.01341 1.11095 D82 0.00561 0.00008 0.00048 0.00033 0.00085 0.00645 D83 0.38831 0.00197 0.03624 0.00464 0.02462 0.41293 D84 -0.67094 0.00441 0.02913 0.00208 0.02783 -0.64311 D85 -2.98435 0.00446 0.04339 0.03299 0.07830 -2.90605 D86 1.45060 0.00246 0.00914 0.00791 0.01225 1.46285 D87 -0.37274 -0.00184 -0.03630 -0.00377 -0.02381 -0.39655 D88 0.00996 0.00004 -0.00055 0.00053 -0.00003 0.00993 D89 -1.04928 0.00249 -0.00765 -0.00203 0.00317 -1.04611 D90 2.92050 0.00253 0.00661 0.02888 0.05364 2.97413 D91 1.07226 0.00053 -0.02764 0.00380 -0.01240 1.05985 D92 0.68121 -0.00421 -0.02843 -0.00026 -0.02523 0.65597 D93 1.06391 -0.00232 0.00732 0.00405 -0.00146 1.06245 D94 0.00466 0.00012 0.00021 0.00149 0.00175 0.00642 D95 -2.30874 0.00017 0.01447 0.03240 0.05222 -2.25653 D96 2.12620 -0.00183 -0.01977 0.00732 -0.01383 2.11238 D97 2.98022 -0.00433 -0.04354 -0.03164 -0.07670 2.90353 D98 -2.92026 -0.00245 -0.00778 -0.02733 -0.05292 -2.97318 D99 2.30368 0.00000 -0.01489 -0.02989 -0.04971 2.25397 D100 -0.00973 0.00005 -0.00063 0.00102 0.00076 -0.00897 D101 -1.85797 -0.00196 -0.03488 -0.02406 -0.06529 -1.92326 D102 -1.43944 -0.00245 -0.00869 -0.00778 -0.01165 -1.45109 D103 -1.05674 -0.00056 0.02707 -0.00347 0.01213 -1.04461 D104 -2.11598 0.00189 0.01996 -0.00603 0.01534 -2.10065 D105 1.85379 0.00193 0.03422 0.02488 0.06580 1.91960 D106 0.00555 -0.00007 -0.00003 -0.00020 -0.00024 0.00531 Item Value Threshold Converged? Maximum Force 0.038923 0.000450 NO RMS Force 0.007248 0.000300 NO Maximum Displacement 0.310324 0.001800 NO RMS Displacement 0.050107 0.001200 NO Predicted change in Energy=-4.371469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054144 -1.602415 1.386358 2 6 0 -1.708178 -0.318076 1.012015 3 6 0 -1.728884 -0.322817 -0.515469 4 6 0 -1.078388 -1.600957 -0.909503 5 8 0 -0.679178 -2.308510 0.234239 6 1 0 -2.697326 -0.275013 1.546852 7 1 0 -2.729832 -0.265005 -1.020985 8 8 0 -0.915983 -2.174802 -1.973744 9 8 0 -0.874739 -2.179512 2.446236 10 6 0 -0.322903 1.905397 0.911963 11 6 0 -1.560736 1.293386 1.515952 12 6 0 -1.572871 1.287943 -1.046406 13 6 0 -0.329184 1.899860 -0.456233 14 1 0 -1.545373 1.318911 -2.168228 15 1 0 0.511868 2.107865 -1.121299 16 1 0 0.523387 2.119989 1.568143 17 1 0 -1.525614 1.346556 2.636972 18 6 0 -2.865390 1.911409 1.010144 19 1 0 -3.098979 2.897632 1.492292 20 1 0 -3.765945 1.304329 1.358994 21 6 0 -2.871597 1.913779 -0.537883 22 1 0 -3.117564 2.897994 -1.018920 23 1 0 -3.779250 1.311819 -0.880968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489101 0.000000 3 C 2.389475 1.527631 0.000000 4 C 2.295990 2.394713 1.487296 0.000000 5 O 1.402337 2.371835 2.367893 1.402906 0.000000 6 H 2.118443 1.125308 2.278889 3.226882 3.151346 7 H 3.223647 2.275892 1.122848 2.127078 3.155420 8 O 3.411306 3.604131 2.493436 1.219952 2.224667 9 O 1.220069 2.493303 3.598413 3.411332 2.224369 10 C 3.614485 2.621608 2.996545 4.022812 4.282902 11 C 2.942634 1.694845 2.601357 3.806930 3.923466 12 C 3.813343 2.614326 1.703168 2.934109 3.920868 13 C 4.023262 2.996099 2.627348 3.608667 4.278974 14 H 4.627152 3.580527 2.336784 3.213735 4.436251 15 H 4.744145 3.919798 3.360984 4.040933 4.770790 16 H 4.046967 3.351615 3.921921 4.748669 4.778814 17 H 3.237707 2.333413 3.572955 4.633069 4.455231 18 C 3.971033 2.511920 2.934435 4.383507 4.815523 19 H 4.943986 3.536350 4.034794 5.485318 5.877248 20 H 3.975396 2.643293 3.211049 4.561768 4.883217 21 C 4.401075 2.955825 2.511705 3.963215 4.819813 22 H 5.504248 4.056373 3.543377 4.940726 5.884200 23 H 4.589088 3.244885 2.647570 3.972371 4.894988 6 7 8 9 10 6 H 0.000000 7 H 2.568063 0.000000 8 O 4.379152 2.800914 0.000000 9 O 2.785289 4.373595 4.420175 0.000000 10 C 3.285598 3.773625 5.032601 4.398295 0.000000 11 C 1.937180 3.198659 4.962057 3.660197 1.507180 12 C 3.229894 1.936712 3.644456 4.970833 2.403930 13 C 3.788207 3.281569 4.387487 5.036192 1.368222 14 H 4.203499 2.286461 3.555276 5.829408 3.365408 15 H 4.805836 4.018607 4.594199 5.747311 2.207258 16 H 4.013662 4.793248 5.749955 4.605596 1.092167 17 H 2.278324 4.174677 5.833551 3.590707 2.175884 18 C 2.257596 2.980041 5.422259 4.770816 2.544390 19 H 3.198434 4.056490 6.519852 5.624469 3.004648 20 H 1.916131 3.033256 5.597658 4.655998 3.523586 21 C 3.027755 2.236199 4.754221 5.444947 2.932229 22 H 4.102165 3.186676 5.611765 6.543595 3.538882 23 H 3.095626 1.899278 4.642088 5.629908 3.938689 11 12 13 14 15 11 C 0.000000 12 C 2.562392 0.000000 13 C 2.402924 1.506487 0.000000 14 H 3.684300 1.122586 2.178885 0.000000 15 H 3.451689 2.241432 1.092222 2.439416 0.000000 16 H 2.242670 3.452893 2.207586 4.345338 2.689494 17 H 1.122830 3.684148 3.362366 4.805320 4.342294 18 C 1.529678 2.507732 2.929631 3.492213 3.998440 19 H 2.222691 3.371216 3.530448 4.278488 4.526898 20 H 2.210815 3.255118 3.932052 4.168027 5.009712 21 C 2.514255 1.528711 2.543762 2.184208 3.438878 22 H 3.379948 2.231389 3.014622 2.507229 3.715853 23 H 3.266093 2.212702 3.525499 2.578235 4.370943 16 17 18 19 20 16 H 0.000000 17 H 2.437006 0.000000 18 C 3.440738 2.181886 0.000000 19 H 3.705674 2.488294 1.122349 0.000000 20 H 4.371203 2.579554 1.140719 1.732405 0.000000 21 C 4.000473 3.494727 1.548042 2.267439 2.183902 22 H 4.533730 4.278646 2.270252 2.511281 2.935070 23 H 5.016370 4.178036 2.184251 2.934269 2.240013 21 22 23 21 C 0.000000 22 H 1.122753 0.000000 23 H 1.141883 1.724184 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 1.639094 -1.143127 -0.057989 2 6 0 0.234362 -0.770570 -0.382566 3 6 0 0.228623 0.757037 -0.388956 4 6 0 1.623776 1.152812 -0.058867 5 8 0 2.410260 0.009770 0.148602 6 1 0 -0.041928 -1.297125 -1.337931 7 1 0 -0.068483 1.270797 -1.342144 8 8 0 2.216042 2.218901 -0.027928 9 8 0 2.246083 -2.201170 -0.031967 10 6 0 -1.594014 -0.695219 1.494717 11 6 0 -1.293393 -1.285017 0.140702 12 6 0 -1.300058 1.277340 0.152525 13 6 0 -1.594971 0.672989 1.500594 14 1 0 -1.327520 2.398687 0.197529 15 1 0 -1.598322 1.329594 2.373409 16 1 0 -1.597843 -1.359872 2.361349 17 1 0 -1.332670 -2.406585 0.176613 18 6 0 -2.207051 -0.771579 -0.973536 19 1 0 -3.218812 -1.257366 -0.969412 20 1 0 -1.831524 -1.109177 -1.996398 21 6 0 -2.216304 0.776406 -0.963950 22 1 0 -3.232474 1.253869 -0.962963 23 1 0 -1.849888 1.130735 -1.985755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2735587 0.7466154 0.5859685 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.2986630191 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=899367. SCF Done: E(RAM1) = -0.697917557404E-01 A.U. after 13 cycles Convg = 0.3540D-08 -V/T = 0.9985 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 0.016286880 0.009995287 0.002087798 2 6 -0.024542284 0.063889076 0.007014281 3 6 -0.021788225 0.066294697 -0.008526448 4 6 0.014785557 0.008973652 -0.001252598 5 8 -0.002051815 -0.001243389 -0.000004292 6 1 -0.010956952 -0.029176873 -0.008636819 7 1 -0.011588385 -0.030512718 0.008414949 8 8 0.001612820 0.000543505 0.000077299 9 8 0.001520610 0.000447882 -0.000194582 10 6 -0.019016538 -0.021849793 -0.030428774 11 6 0.024502797 -0.025696874 -0.002973757 12 6 0.023210191 -0.026360536 0.003381543 13 6 -0.018565871 -0.021275907 0.030265798 14 1 0.000992729 -0.005630347 0.005252152 15 1 -0.000837838 0.006569295 0.001699759 16 1 -0.000897573 0.006476171 -0.001758520 17 1 0.000889445 -0.006052898 -0.004932397 18 6 -0.007603738 -0.000770170 -0.015178689 19 1 0.011801914 0.002405276 -0.008239433 20 1 0.008617692 0.000908835 -0.002824385 21 6 -0.008593970 -0.001062113 0.015526774 22 1 0.013205379 0.002542346 0.008352972 23 1 0.009017175 0.000585596 0.002877367 ------------------------------------------------------------------- Cartesian Forces: Max 0.066294697 RMS 0.017020122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035387804 RMS 0.006776287 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= -4.46D-02 DEPred=-4.37D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0447D+00 Trust test= 1.02D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00593 0.00932 0.00947 0.01090 Eigenvalues --- 0.01235 0.01477 0.02074 0.02101 0.02238 Eigenvalues --- 0.02729 0.02840 0.03420 0.03484 0.03960 Eigenvalues --- 0.04981 0.05293 0.05378 0.06049 0.06383 Eigenvalues --- 0.06757 0.07580 0.08610 0.08809 0.09603 Eigenvalues --- 0.11037 0.11551 0.12754 0.15127 0.15545 Eigenvalues --- 0.15807 0.17980 0.18176 0.19499 0.23715 Eigenvalues --- 0.24087 0.24858 0.24860 0.27177 0.27349 Eigenvalues --- 0.29232 0.31009 0.31011 0.31012 0.31040 Eigenvalues --- 0.31093 0.32885 0.33407 0.33562 0.33687 Eigenvalues --- 0.33878 0.36552 0.37122 0.38484 0.43026 Eigenvalues --- 0.47678 0.48354 0.59188 0.65691 0.96941 Eigenvalues --- 0.996211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.64727946D-02 EMin= 5.34495454D-03 Quartic linear search produced a step of 0.78034. Iteration 1 RMS(Cart)= 0.05545570 RMS(Int)= 0.01708019 Iteration 2 RMS(Cart)= 0.01311963 RMS(Int)= 0.00505334 Iteration 3 RMS(Cart)= 0.00016790 RMS(Int)= 0.00504995 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00504995 Iteration 1 RMS(Cart)= 0.00011935 RMS(Int)= 0.00008425 Iteration 2 RMS(Cart)= 0.00005578 RMS(Int)= 0.00009414 Iteration 3 RMS(Cart)= 0.00002619 RMS(Int)= 0.00010445 Iteration 4 RMS(Cart)= 0.00001237 RMS(Int)= 0.00011022 Iteration 5 RMS(Cart)= 0.00000590 RMS(Int)= 0.00011313 Iteration 6 RMS(Cart)= 0.00000285 RMS(Int)= 0.00011455 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00011524 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00011558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81399 -0.00057 0.02789 -0.01313 0.01557 2.82957 R2 2.65003 0.00008 0.01317 -0.00925 0.00126 2.65129 R3 2.30560 -0.00016 0.00321 -0.00561 -0.00241 2.30319 R4 2.88681 -0.00828 0.02417 -0.06942 -0.04751 2.83929 R5 2.12652 0.00039 0.01872 -0.01344 0.01530 2.14182 R6 3.20279 -0.03534 0.00000 0.00000 0.00000 3.20279 R7 4.74684 -0.01871 0.09241 -0.03809 0.03921 4.78605 R8 2.81058 -0.00067 0.02809 -0.01307 0.01592 2.82650 R9 2.12187 0.00044 0.01825 -0.01442 0.01436 2.13623 R10 3.21852 -0.03539 0.00000 0.00000 0.00000 3.21852 R11 4.74643 -0.01906 0.09339 -0.04142 0.03726 4.78369 R12 2.65111 0.00000 0.01294 -0.00906 0.00127 2.65238 R13 2.30538 -0.00011 0.00314 -0.00552 -0.00238 2.30299 R14 3.66074 0.00001 0.24018 0.08659 0.32810 3.98884 R15 4.26624 0.00504 0.27553 0.07346 0.35903 4.62527 R16 3.65986 0.00032 0.24027 0.08695 0.32805 3.98790 R17 4.22580 0.00534 0.27980 0.07243 0.36239 4.58819 R18 2.84816 -0.02303 0.04086 -0.05739 -0.01588 2.83227 R19 2.58556 -0.03368 -0.01684 -0.02747 -0.04263 2.54293 R20 2.06390 -0.00048 -0.00243 0.00269 0.00026 2.06415 R21 2.12184 -0.00518 0.01479 -0.02622 -0.01143 2.11041 R22 2.89067 0.00808 0.08684 -0.07904 0.00910 2.89977 R23 2.84685 -0.02283 0.04058 -0.05672 -0.01540 2.83145 R24 2.12138 -0.00538 0.01425 -0.02628 -0.01203 2.10935 R25 2.88885 0.00763 0.08943 -0.08496 0.00579 2.89464 R26 2.06400 -0.00043 -0.00229 0.00271 0.00041 2.06441 R27 2.12093 -0.00388 0.00586 -0.01376 -0.00790 2.11303 R28 2.15565 -0.00815 0.02986 -0.06281 -0.03295 2.12270 R29 2.92537 -0.02411 0.02028 -0.03868 -0.01459 2.91079 R30 2.12170 -0.00424 0.00612 -0.01537 -0.00925 2.11245 R31 2.15785 -0.00834 0.03226 -0.06769 -0.03543 2.12242 A1 1.92323 -0.00080 -0.00920 -0.00160 -0.00909 1.91414 A2 2.33357 0.00094 0.00400 0.00515 0.00829 2.34186 A3 2.02219 -0.00014 0.00510 -0.00251 0.00168 2.02387 A4 1.82827 0.00120 0.00147 0.00825 0.00877 1.83704 A5 1.87506 -0.00740 -0.06000 -0.02443 -0.08517 1.78989 A6 2.88811 0.00050 0.00061 -0.00972 -0.01340 2.87471 A7 2.05267 -0.00385 -0.04525 -0.04373 -0.10206 1.95061 A8 1.56656 -0.00165 -0.00033 0.00248 0.00295 1.56951 A9 1.83552 0.00145 0.00135 0.00737 0.00738 1.84290 A10 2.05115 -0.00371 -0.04160 -0.04313 -0.09724 1.95390 A11 1.58312 -0.00166 -0.00068 0.00406 0.00386 1.58698 A12 1.89110 -0.00754 -0.05799 -0.02138 -0.07930 1.81181 A13 2.86453 0.00019 0.00025 -0.01164 -0.01579 2.84874 A14 1.91972 -0.00089 -0.00914 -0.00103 -0.00836 1.91136 A15 2.33724 0.00091 0.00382 0.00466 0.00758 2.34482 A16 2.02205 -0.00002 0.00521 -0.00273 0.00149 2.02354 A17 1.91747 -0.00095 0.01628 -0.01230 0.00177 1.91923 A18 1.05603 -0.01672 -0.09469 -0.03276 -0.12788 0.92815 A19 1.06405 -0.01692 -0.09519 -0.03295 -0.12835 0.93570 A20 1.97721 0.00381 0.00553 0.01565 0.02238 1.99959 A21 2.06623 0.00131 0.00434 0.00398 0.00698 2.07321 A22 2.22075 -0.00464 -0.00997 -0.00856 -0.02004 2.20070 A23 2.52703 -0.00252 -0.00003 -0.06046 -0.06320 2.46382 A24 1.61157 -0.00090 0.02690 0.01486 0.04346 1.65504 A25 1.93390 0.00218 -0.00747 0.03373 0.02779 1.96169 A26 1.98658 0.00034 -0.04262 -0.01653 -0.06368 1.92290 A27 1.91524 0.00056 0.01479 0.01331 0.02996 1.94521 A28 2.52134 -0.00247 0.00030 -0.06054 -0.06239 2.45895 A29 1.62069 -0.00085 0.02598 0.01560 0.04293 1.66362 A30 1.93913 0.00204 -0.00803 0.03261 0.02599 1.96512 A31 1.98750 0.00025 -0.04470 -0.01572 -0.06498 1.92252 A32 1.91977 0.00058 0.01737 0.01094 0.03025 1.95002 A33 1.97924 0.00382 0.00636 0.01409 0.02175 2.00099 A34 2.22005 -0.00465 -0.01001 -0.00796 -0.01952 2.20053 A35 2.06522 0.00130 0.00354 0.00483 0.00700 2.07221 A36 0.72007 -0.00658 -0.02049 0.00491 -0.01048 0.70960 A37 2.63721 -0.00197 -0.01839 -0.01871 -0.04158 2.59564 A38 1.46170 0.00189 0.00965 0.00324 0.00838 1.47008 A39 1.57475 0.00157 0.00067 -0.00373 -0.00374 1.57101 A40 2.44087 0.00202 0.05037 0.03966 0.09721 2.53808 A41 1.01297 -0.00115 -0.00450 -0.00846 0.00023 1.01320 A42 1.81266 -0.00012 -0.03538 -0.02905 -0.06367 1.74899 A43 1.97195 0.00339 -0.02014 -0.04526 -0.06425 1.90770 A44 1.93605 -0.00261 -0.01410 -0.02094 -0.03640 1.89965 A45 1.91208 -0.00252 -0.00648 0.01718 0.01157 1.92365 A46 1.74362 0.00119 0.03610 0.03387 0.07495 1.81857 A47 2.01242 -0.00171 -0.00646 -0.00295 -0.01984 1.99257 A48 1.87912 0.00248 0.01680 0.02072 0.03833 1.91745 A49 0.72562 -0.00655 -0.02077 0.00559 -0.01018 0.71543 A50 1.55868 0.00173 0.00032 -0.00283 -0.00310 1.55559 A51 2.65533 -0.00206 -0.01804 -0.02037 -0.04310 2.61223 A52 1.46549 0.00171 0.00917 0.00221 0.00690 1.47239 A53 1.78676 0.00003 -0.03476 -0.02908 -0.06256 1.72420 A54 2.45819 0.00184 0.04976 0.04025 0.09772 2.55591 A55 1.01438 -0.00138 -0.00371 -0.00902 0.00032 1.01470 A56 1.90563 -0.00225 -0.00605 0.01882 0.01365 1.91928 A57 1.98501 0.00320 -0.02038 -0.04843 -0.06713 1.91788 A58 1.93856 -0.00281 -0.01527 -0.02209 -0.03874 1.89982 A59 2.01602 -0.00168 -0.00529 -0.00210 -0.01859 1.99743 A60 1.87846 0.00238 0.01622 0.02029 0.03722 1.91568 A61 1.73073 0.00136 0.03664 0.03649 0.07846 1.80919 D1 0.02437 0.00006 -0.00843 -0.00970 -0.01755 0.00682 D2 2.22004 -0.00788 -0.10121 -0.07020 -0.17070 2.04935 D3 3.12107 0.00523 0.06836 0.08397 0.15055 -3.01157 D4 -3.01173 0.00010 -0.00726 -0.02247 -0.02915 -3.04088 D5 -0.81606 -0.00784 -0.10004 -0.08296 -0.18230 -0.99835 D6 0.08497 0.00528 0.06952 0.07120 0.13895 0.22391 D7 -0.03341 0.00005 0.01575 0.01963 0.03494 0.00154 D8 3.02349 0.00010 0.01493 0.03039 0.04479 3.06828 D9 -0.00697 -0.00011 -0.00199 -0.00268 -0.00494 -0.01191 D10 2.09797 -0.01102 -0.10854 -0.05146 -0.14969 1.94827 D11 3.13688 0.00136 0.01992 0.02361 0.04493 -3.10138 D12 -2.08680 0.01071 0.10765 0.04827 0.14499 -1.94181 D13 0.01814 -0.00020 0.00110 -0.00052 0.00023 0.01837 D14 1.05704 0.01218 0.12955 0.07455 0.19486 1.25190 D15 -3.13731 -0.00143 -0.02124 -0.02572 -0.04860 3.09727 D16 -1.03237 -0.01234 -0.12780 -0.07451 -0.19336 -1.22573 D17 0.00654 0.00005 0.00066 0.00056 0.00126 0.00780 D18 2.36459 -0.00096 0.01222 -0.00162 0.00415 2.36875 D19 -1.86368 -0.00743 -0.07164 -0.03697 -0.09111 -1.95479 D20 1.07648 -0.00323 -0.07721 -0.12170 -0.19613 0.88035 D21 0.50280 0.00268 0.03414 0.00238 0.02752 0.53032 D22 -1.22821 -0.00287 -0.05894 -0.07045 -0.12576 -1.35397 D23 -3.10879 -0.00513 -0.07548 -0.09163 -0.16446 3.00994 D24 -2.10853 0.00179 -0.00292 -0.03103 -0.03388 -2.14241 D25 -2.68221 0.00769 0.10843 0.09306 0.18977 -2.49244 D26 1.86997 0.00214 0.01534 0.02022 0.03649 1.90646 D27 -0.01061 -0.00012 -0.00119 -0.00096 -0.00221 -0.01281 D28 -0.01247 0.00012 0.01176 0.01425 0.02588 0.01342 D29 3.02371 0.00003 0.01036 0.02525 0.03510 3.05881 D30 -2.21972 0.00809 0.10159 0.07410 0.17507 -2.04465 D31 0.81646 0.00799 0.10019 0.08511 0.18429 1.00075 D32 3.12089 -0.00527 -0.06833 -0.08151 -0.14731 2.97358 D33 -0.12612 -0.00536 -0.06973 -0.07050 -0.13809 -0.26421 D34 1.86765 0.00741 0.07026 0.03816 0.09202 1.95966 D35 -2.33987 0.00097 -0.01207 0.00240 -0.00412 -2.34400 D36 2.09408 -0.00167 0.00227 0.03007 0.03212 2.12620 D37 -0.01061 -0.00012 -0.00119 -0.00097 -0.00221 -0.01282 D38 2.67698 -0.00805 -0.11430 -0.10073 -0.20239 2.47459 D39 -1.89221 -0.00224 -0.01706 -0.02161 -0.03968 -1.93189 D40 -1.03956 0.00353 0.07960 0.12249 0.19887 -0.84069 D41 3.13893 0.00508 0.07614 0.09145 0.16454 -2.97971 D42 -0.45666 -0.00285 -0.03697 -0.00831 -0.03564 -0.49230 D43 1.25734 0.00296 0.06027 0.07080 0.12707 1.38441 D44 0.02857 -0.00011 -0.01705 -0.02132 -0.03806 -0.00949 D45 -3.02869 -0.00011 -0.01603 -0.03060 -0.04593 -3.07463 D46 0.17058 0.00226 0.06858 0.03944 0.10515 0.27573 D47 -2.14024 0.00263 0.03350 0.01784 0.04899 -2.09125 D48 -0.21537 -0.00169 -0.06572 -0.03426 -0.09721 -0.31258 D49 2.11712 -0.00232 -0.03271 -0.01593 -0.04622 2.07090 D50 0.93852 -0.00088 -0.06902 -0.01628 -0.08527 0.85325 D51 -3.11274 -0.00243 -0.02235 -0.00661 -0.02946 3.14098 D52 -0.94438 0.00031 -0.04267 0.02528 -0.01707 -0.96146 D53 -2.01001 -0.00275 -0.06729 -0.07082 -0.13839 -2.14840 D54 0.22191 -0.00430 -0.02062 -0.06115 -0.08258 0.13933 D55 2.39027 -0.00157 -0.04094 -0.02926 -0.07019 2.32008 D56 0.00331 -0.00012 -0.00069 -0.00082 -0.00144 0.00188 D57 -2.92633 -0.00302 -0.00079 -0.06323 -0.06319 -2.98952 D58 2.93126 0.00288 -0.00045 0.06158 0.06034 2.99160 D59 0.00161 -0.00003 -0.00055 -0.00083 -0.00141 0.00020 D60 2.06471 -0.00298 0.02584 -0.04920 -0.02417 2.04054 D61 -1.36579 -0.00175 0.06585 0.00351 0.07493 -1.29086 D62 2.97599 -0.00358 0.04156 0.00055 0.04047 3.01645 D63 0.90384 -0.00345 0.03363 -0.02299 0.00868 0.91253 D64 -2.04011 0.00060 -0.00484 -0.00642 -0.01239 -2.05250 D65 0.81259 0.00183 0.03517 0.04628 0.08670 0.89929 D66 -1.12882 -0.00001 0.01087 0.04333 0.05224 -1.07658 D67 3.08222 0.00012 0.00294 0.01978 0.02046 3.10267 D68 -0.90298 0.00074 0.06761 0.01312 0.08080 -0.82218 D69 2.04708 0.00254 0.06585 0.06768 0.13398 2.18106 D70 3.12490 0.00250 0.02321 0.00616 0.02981 -3.12847 D71 -0.20822 0.00430 0.02145 0.06073 0.08299 -0.12523 D72 0.94559 -0.00012 0.04301 -0.02265 0.01980 0.96539 D73 -2.38753 0.00168 0.04125 0.03192 0.07298 -2.31455 D74 -2.06046 0.00299 -0.02575 0.04789 0.02298 -2.03748 D75 -0.91383 0.00332 -0.03512 0.02168 -0.01150 -0.92532 D76 1.36597 0.00171 -0.06607 -0.00515 -0.07749 1.28848 D77 -2.98263 0.00351 -0.04198 -0.00173 -0.04189 -3.02451 D78 2.03311 -0.00039 0.00576 0.00762 0.01471 2.04783 D79 -3.10344 -0.00005 -0.00360 -0.01859 -0.01977 -3.12321 D80 -0.82364 -0.00166 -0.03456 -0.04542 -0.08576 -0.90940 D81 1.11095 0.00014 -0.01046 -0.04200 -0.05016 1.06079 D82 0.00645 0.00008 0.00066 0.00048 0.00115 0.00761 D83 0.41293 0.00359 0.01922 0.01595 0.02212 0.43505 D84 -0.64311 0.00559 0.02172 0.00466 0.02185 -0.62125 D85 -2.90605 0.00459 0.06110 0.05690 0.11637 -2.78968 D86 1.46285 0.00231 0.00956 0.00091 0.00546 1.46831 D87 -0.39655 -0.00332 -0.01858 -0.01441 -0.02006 -0.41661 D88 0.00993 0.00019 -0.00003 0.00105 0.00091 0.01084 D89 -1.04611 0.00219 0.00248 -0.01023 0.00064 -1.04547 D90 2.97413 0.00120 0.04186 0.04201 0.09516 3.06929 D91 1.05985 -0.00108 -0.00968 -0.01399 -0.01575 1.04410 D92 0.65597 -0.00546 -0.01969 -0.00392 -0.01892 0.63705 D93 1.06245 -0.00195 -0.00114 0.01154 0.00205 1.06450 D94 0.00642 0.00005 0.00137 0.00026 0.00178 0.00819 D95 -2.25653 -0.00094 0.04075 0.05250 0.09629 -2.16024 D96 2.11238 -0.00323 -0.01079 -0.00350 -0.01462 2.09776 D97 2.90353 -0.00444 -0.05985 -0.05381 -0.11170 2.79182 D98 -2.97318 -0.00093 -0.04129 -0.03834 -0.09073 -3.06391 D99 2.25397 0.00106 -0.03879 -0.04963 -0.09100 2.16296 D100 -0.00897 0.00007 0.00059 0.00261 0.00351 -0.00546 D101 -1.92326 -0.00221 -0.05095 -0.05339 -0.10740 -2.03065 D102 -1.45109 -0.00233 -0.00909 -0.00106 -0.00507 -1.45616 D103 -1.04461 0.00118 0.00947 0.01441 0.01590 -1.02871 D104 -2.10065 0.00318 0.01197 0.00312 0.01563 -2.08502 D105 1.91960 0.00219 0.05135 0.05536 0.11015 2.02974 D106 0.00531 -0.00010 -0.00019 -0.00063 -0.00076 0.00455 Item Value Threshold Converged? Maximum Force 0.028839 0.000450 NO RMS Force 0.004732 0.000300 NO Maximum Displacement 0.357469 0.001800 NO RMS Displacement 0.061321 0.001200 NO Predicted change in Energy=-2.882053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043874 -1.597271 1.388410 2 6 0 -1.732800 -0.325707 1.000420 3 6 0 -1.755576 -0.330930 -0.501887 4 6 0 -1.065494 -1.593628 -0.909995 5 8 0 -0.673612 -2.304819 0.234849 6 1 0 -2.769590 -0.464178 1.436877 7 1 0 -2.803433 -0.452669 -0.908191 8 8 0 -0.861015 -2.146173 -1.976808 9 8 0 -0.825964 -2.155586 2.449663 10 6 0 -0.372489 1.901376 0.899622 11 6 0 -1.579220 1.276376 1.531684 12 6 0 -1.593241 1.269303 -1.061963 13 6 0 -0.379739 1.896226 -0.446010 14 1 0 -1.557511 1.271362 -2.177610 15 1 0 0.453105 2.176705 -1.094953 16 1 0 0.467018 2.186878 1.537465 17 1 0 -1.535351 1.299561 2.647363 18 6 0 -2.857270 1.943645 1.006316 19 1 0 -2.960361 2.957874 1.465676 20 1 0 -3.747145 1.375663 1.390098 21 6 0 -2.862199 1.945570 -0.533997 22 1 0 -2.973506 2.957863 -0.994955 23 1 0 -3.757536 1.382319 -0.911556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497341 0.000000 3 C 2.383980 1.502489 0.000000 4 C 2.298509 2.388013 1.495718 0.000000 5 O 1.403004 2.371680 2.368473 1.403577 0.000000 6 H 2.065029 1.133403 2.191982 3.112460 3.037426 7 H 3.111356 2.192070 1.130445 2.078995 3.045182 8 O 3.414589 3.596943 2.504145 1.218691 2.225244 9 O 1.218794 2.504219 3.592380 3.414744 2.225059 10 C 3.595859 2.611609 2.976633 3.996251 4.269037 11 C 2.926597 1.694844 2.598066 3.802977 3.914954 12 C 3.810955 2.610931 1.703169 2.915131 3.911750 13 C 4.001336 2.976561 2.618448 3.586729 4.265994 14 H 4.605364 3.561072 2.326933 3.171293 4.403442 15 H 4.759299 3.928210 3.393852 4.068877 4.808526 16 H 4.077352 3.382410 3.929152 4.757192 4.813854 17 H 3.196585 2.322262 3.553136 4.609350 4.422033 18 C 3.996559 2.532671 2.943143 4.403976 4.838694 19 H 4.942494 3.536279 4.017343 5.472706 5.868568 20 H 4.018211 2.665351 3.233947 4.615015 4.932256 21 C 4.421954 2.964570 2.531422 3.986910 4.842194 22 H 5.491189 4.037661 3.541557 4.935970 5.873479 23 H 4.640233 3.266889 2.666626 4.012899 4.941641 6 7 8 9 10 6 H 0.000000 7 H 2.345340 0.000000 8 O 4.257348 2.789782 0.000000 9 O 2.768444 4.252704 4.426620 0.000000 10 C 3.410363 3.836561 4.989505 4.366601 0.000000 11 C 2.110805 3.231298 4.953704 3.631590 1.498774 12 C 3.260821 2.110308 3.610897 4.964887 2.395322 13 C 3.850734 3.406642 4.349248 5.000122 1.345661 14 H 4.188765 2.477101 3.493562 5.804377 3.357164 15 H 4.875467 4.189693 4.603461 5.741869 2.176176 16 H 4.184954 4.862539 5.734904 4.621785 1.092304 17 H 2.469696 4.161767 5.806098 3.532755 2.183810 18 C 2.447586 3.067663 5.441569 4.797202 2.487429 19 H 3.427486 4.158326 6.504556 5.627731 2.851962 20 H 2.083942 3.084724 5.662961 4.703796 3.450397 21 C 3.114451 2.427967 4.777950 5.465159 2.873303 22 H 4.203064 3.415872 5.610512 6.528759 3.386869 23 H 3.146541 2.068213 4.687735 5.692862 3.874058 11 12 13 14 15 11 C 0.000000 12 C 2.593695 0.000000 13 C 2.394628 1.498339 0.000000 14 H 3.709361 1.116221 2.185416 0.000000 15 H 3.440953 2.238750 1.092440 2.456495 0.000000 16 H 2.239673 3.441458 2.176154 4.328819 2.632474 17 H 1.116781 3.709901 3.355652 4.825106 4.327617 18 C 1.534493 2.516005 2.872222 3.504101 3.927878 19 H 2.177003 3.333054 3.382492 4.252746 4.338064 20 H 2.174811 3.265458 3.870620 4.187352 4.945629 21 C 2.522081 1.531776 2.484509 2.204140 3.370362 22 H 3.339961 2.181938 2.855879 2.499600 3.515946 23 H 3.275013 2.172457 3.448239 2.540731 4.288844 16 17 18 19 20 16 H 0.000000 17 H 2.455338 0.000000 18 C 3.375228 2.203485 0.000000 19 H 3.513760 2.485365 1.118169 0.000000 20 H 4.294060 2.545298 1.123285 1.768653 0.000000 21 C 3.928469 3.506979 1.540322 2.243454 2.193185 22 H 4.341057 4.252615 2.246606 2.460666 2.964852 23 H 4.948927 4.196529 2.191757 2.961266 2.301686 21 22 23 21 C 0.000000 22 H 1.117859 0.000000 23 H 1.123135 1.761816 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 1.642181 -1.143608 -0.058855 2 6 0 0.238269 -0.759136 -0.409918 3 6 0 0.231042 0.743289 -0.421715 4 6 0 1.623111 1.154820 -0.061216 5 8 0 2.414063 0.011939 0.134353 6 1 0 0.118680 -1.188118 -1.452163 7 1 0 0.088765 1.157001 -1.464071 8 8 0 2.204276 2.223717 0.008891 9 8 0 2.241700 -2.202744 0.006465 10 6 0 -1.584919 -0.680813 1.458329 11 6 0 -1.274063 -1.301293 0.129910 12 6 0 -1.282185 1.292385 0.134542 13 6 0 -1.587692 0.664844 1.460392 14 1 0 -1.280322 2.407748 0.178263 15 1 0 -1.656968 1.306722 2.341652 16 1 0 -1.651705 -1.325744 2.337380 17 1 0 -1.280757 -2.417351 0.169552 18 6 0 -2.238268 -0.771950 -0.940031 19 1 0 -3.244541 -1.236926 -0.793354 20 1 0 -1.905619 -1.146530 -1.945418 21 6 0 -2.248190 0.768321 -0.932477 22 1 0 -3.258699 1.223692 -0.787156 23 1 0 -1.924854 1.155057 -1.936130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880664 0.7493948 0.5847372 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8310091271 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=899367. SCF Done: E(RAM1) = -0.100432666813 A.U. after 13 cycles Convg = 0.3508D-08 -V/T = 0.9979 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 0.018031374 0.012282074 -0.000673538 2 6 -0.027208690 0.056997094 0.028367551 3 6 -0.023654818 0.059765914 -0.030245053 4 6 0.015697117 0.010987373 0.001268868 5 8 -0.001149419 -0.001513078 -0.000036829 6 1 -0.002109725 -0.007049081 -0.003714676 7 1 -0.002535056 -0.008711436 0.003381778 8 8 0.001158947 -0.000003751 -0.000877932 9 8 0.000983942 -0.000122563 0.000786242 10 6 -0.007796819 -0.018054895 -0.001328463 11 6 0.012126422 -0.040071636 -0.012732995 12 6 0.011785762 -0.040493630 0.013864549 13 6 -0.007457260 -0.018004902 0.001169840 14 1 -0.000085185 -0.004330281 0.003359550 15 1 -0.000271275 0.005048563 -0.000231150 16 1 -0.000274682 0.005045519 0.000257693 17 1 -0.000145709 -0.004509531 -0.003345839 18 6 0.003329229 -0.005810425 -0.007314572 19 1 0.004020689 0.002933959 -0.006392841 20 1 -0.000389204 -0.000501659 -0.002357455 21 6 0.001708415 -0.006224272 0.007986822 22 1 0.005012493 0.003301411 0.006575549 23 1 -0.000776547 -0.000960769 0.002232902 ------------------------------------------------------------------- Cartesian Forces: Max 0.059765914 RMS 0.015219941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038617880 RMS 0.005807225 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= -3.06D-02 DEPred=-2.88D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 5.0454D+00 3.6495D+00 Trust test= 1.06D+00 RLast= 1.22D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.00669 0.00926 0.00944 0.01136 Eigenvalues --- 0.01225 0.01629 0.02097 0.02274 0.02371 Eigenvalues --- 0.02783 0.02981 0.03573 0.03651 0.04084 Eigenvalues --- 0.04921 0.05523 0.05581 0.06231 0.06251 Eigenvalues --- 0.06758 0.07349 0.08212 0.08492 0.09504 Eigenvalues --- 0.09861 0.10345 0.11837 0.15279 0.15536 Eigenvalues --- 0.15785 0.17258 0.17584 0.18940 0.23350 Eigenvalues --- 0.24273 0.24850 0.24886 0.26377 0.27690 Eigenvalues --- 0.28536 0.30973 0.30992 0.31012 0.31013 Eigenvalues --- 0.31030 0.32541 0.33399 0.33562 0.33687 Eigenvalues --- 0.33850 0.36376 0.36877 0.38287 0.43013 Eigenvalues --- 0.47610 0.48266 0.57322 0.65418 0.96941 Eigenvalues --- 0.996161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23773868D-02 EMin= 5.48148723D-03 Quartic linear search produced a step of 0.53276. Iteration 1 RMS(Cart)= 0.04254040 RMS(Int)= 0.00981487 Iteration 2 RMS(Cart)= 0.00550815 RMS(Int)= 0.00288843 Iteration 3 RMS(Cart)= 0.00004629 RMS(Int)= 0.00288780 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00288780 Iteration 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00003909 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00004340 Iteration 4 RMS(Cart)= 0.00000526 RMS(Int)= 0.00004583 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00004706 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00004767 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82957 -0.00200 0.00830 -0.00389 0.00541 2.83497 R2 2.65129 0.00292 0.00067 0.00781 0.00534 2.65664 R3 2.30319 0.00092 -0.00128 0.00198 0.00069 2.30388 R4 2.83929 0.00706 -0.02531 0.02026 -0.00243 2.83686 R5 2.14182 0.00451 0.00815 -0.00211 0.00960 2.15142 R6 3.20279 -0.03827 0.00000 0.00000 0.00001 3.20280 R7 4.78605 -0.01924 0.02089 -0.03746 -0.02488 4.76117 R8 2.82650 -0.00212 0.00848 -0.00374 0.00579 2.83229 R9 2.13623 0.00458 0.00765 -0.00156 0.01005 2.14628 R10 3.21852 -0.03862 0.00000 0.00000 0.00000 3.21853 R11 4.78369 -0.01944 0.01985 -0.03718 -0.02534 4.75836 R12 2.65238 0.00285 0.00068 0.00784 0.00539 2.65777 R13 2.30299 0.00096 -0.00127 0.00201 0.00074 2.30374 R14 3.98884 -0.00826 0.17480 -0.01227 0.16330 4.15214 R15 4.62527 -0.00334 0.19128 -0.04223 0.15335 4.77861 R16 3.98790 -0.00787 0.17477 -0.00979 0.16538 4.15328 R17 4.58819 -0.00286 0.19307 -0.03950 0.15805 4.74625 R18 2.83227 -0.01420 -0.00846 -0.01565 -0.02371 2.80857 R19 2.54293 -0.00656 -0.02271 0.01394 -0.00789 2.53504 R20 2.06415 0.00126 0.00014 0.00558 0.00572 2.06987 R21 2.11041 -0.00344 -0.00609 -0.00640 -0.01249 2.09792 R22 2.89977 0.01445 0.00485 0.02041 0.02655 2.92632 R23 2.83145 -0.01403 -0.00820 -0.01555 -0.02339 2.80806 R24 2.10935 -0.00337 -0.00641 -0.00602 -0.01243 2.09693 R25 2.89464 0.01467 0.00309 0.02107 0.02529 2.91993 R26 2.06441 0.00123 0.00022 0.00536 0.00558 2.06999 R27 2.11303 -0.00034 -0.00421 0.00657 0.00236 2.11540 R28 2.12270 -0.00024 -0.01755 0.01406 -0.00349 2.11921 R29 2.91079 -0.01222 -0.00777 -0.01979 -0.02724 2.88354 R30 2.11245 -0.00022 -0.00493 0.00766 0.00273 2.11518 R31 2.12242 0.00035 -0.01888 0.01696 -0.00192 2.12050 A1 1.91414 -0.00141 -0.00484 -0.00494 -0.00783 1.90631 A2 2.34186 0.00089 0.00442 0.00300 0.00623 2.34810 A3 2.02387 0.00051 0.00089 0.00387 0.00353 2.02740 A4 1.83704 0.00028 0.00467 0.00194 0.00456 1.84160 A5 1.78989 -0.00322 -0.04538 0.03630 -0.00488 1.78501 A6 2.87471 0.00147 -0.00714 -0.00426 -0.02039 2.85432 A7 1.95061 -0.00452 -0.05437 0.02106 -0.03878 1.91183 A8 1.56951 -0.00188 0.00157 -0.00292 -0.00154 1.56797 A9 1.84290 0.00045 0.00393 -0.00018 0.00132 1.84422 A10 1.95390 -0.00448 -0.05181 0.02180 -0.03516 1.91874 A11 1.58698 -0.00209 0.00206 -0.00533 -0.00360 1.58338 A12 1.81181 -0.00335 -0.04225 0.03725 -0.00086 1.81094 A13 2.84874 0.00143 -0.00841 -0.00254 -0.02039 2.82835 A14 1.91136 -0.00145 -0.00445 -0.00387 -0.00631 1.90505 A15 2.34482 0.00088 0.00404 0.00245 0.00528 2.35010 A16 2.02354 0.00056 0.00079 0.00349 0.00302 2.02656 A17 1.91923 0.00213 0.00094 0.00673 0.00519 1.92442 A18 0.92815 -0.01449 -0.06813 0.00478 -0.06480 0.86335 A19 0.93570 -0.01485 -0.06838 0.00383 -0.06579 0.86991 A20 1.99959 0.00072 0.01192 0.00990 0.02329 2.02288 A21 2.07321 0.00093 0.00372 0.00482 0.00503 2.07824 A22 2.20070 -0.00130 -0.01068 -0.00529 -0.01956 2.18115 A23 2.46382 -0.00127 -0.03367 -0.03385 -0.06854 2.39528 A24 1.65504 -0.00112 0.02316 -0.00911 0.01473 1.66976 A25 1.96169 0.00042 0.01481 0.01342 0.02850 1.99019 A26 1.92290 0.00402 -0.03393 0.03806 0.00009 1.92299 A27 1.94521 -0.00090 0.01596 0.00880 0.02619 1.97140 A28 2.45895 -0.00098 -0.03324 -0.03190 -0.06595 2.39301 A29 1.66362 -0.00120 0.02287 -0.01020 0.01321 1.67683 A30 1.96512 0.00026 0.01385 0.01222 0.02614 1.99126 A31 1.92252 0.00391 -0.03462 0.03843 -0.00005 1.92248 A32 1.95002 -0.00080 0.01612 0.00885 0.02648 1.97650 A33 2.00099 0.00069 0.01159 0.00930 0.02230 2.02329 A34 2.20053 -0.00132 -0.01040 -0.00531 -0.01932 2.18121 A35 2.07221 0.00098 0.00373 0.00546 0.00568 2.07789 A36 0.70960 -0.00688 -0.00558 0.01237 0.00905 0.71865 A37 2.59564 -0.00191 -0.02215 0.01501 -0.01323 2.58241 A38 1.47008 0.00249 0.00447 0.01120 0.01330 1.48338 A39 1.57101 0.00187 -0.00199 0.00316 0.00146 1.57247 A40 2.53808 0.00169 0.05179 0.02298 0.07606 2.61414 A41 1.01320 -0.00004 0.00012 0.00865 0.01524 1.02844 A42 1.74899 0.00052 -0.03392 0.01385 -0.01949 1.72951 A43 1.90770 0.00443 -0.03423 -0.00549 -0.03856 1.86913 A44 1.89965 -0.00129 -0.01939 0.01577 -0.00522 1.89443 A45 1.92365 -0.00233 0.00616 0.00983 0.01692 1.94057 A46 1.81857 0.00066 0.03993 0.01927 0.06256 1.88113 A47 1.99257 -0.00220 -0.01057 -0.03545 -0.05303 1.93954 A48 1.91745 0.00092 0.02042 -0.00154 0.01902 1.93647 A49 0.71543 -0.00697 -0.00543 0.01230 0.00904 0.72448 A50 1.55559 0.00210 -0.00165 0.00510 0.00367 1.55926 A51 2.61223 -0.00205 -0.02296 0.01340 -0.01615 2.59608 A52 1.47239 0.00234 0.00368 0.01118 0.01257 1.48497 A53 1.72420 0.00076 -0.03333 0.01637 -0.01618 1.70802 A54 2.55591 0.00156 0.05206 0.02324 0.07691 2.63282 A55 1.01470 -0.00019 0.00017 0.00830 0.01487 1.02958 A56 1.91928 -0.00226 0.00727 0.01073 0.01879 1.93807 A57 1.91788 0.00438 -0.03576 -0.00741 -0.04166 1.87622 A58 1.89982 -0.00139 -0.02064 0.01649 -0.00573 1.89410 A59 1.99743 -0.00230 -0.00991 -0.03750 -0.05521 1.94222 A60 1.91568 0.00092 0.01983 -0.00151 0.01851 1.93419 A61 1.80919 0.00082 0.04180 0.02193 0.06747 1.87666 D1 0.00682 -0.00006 -0.00935 -0.02767 -0.03681 -0.02998 D2 2.04935 -0.00630 -0.09094 0.01163 -0.07990 1.96945 D3 -3.01157 0.00446 0.08021 0.13913 0.21826 -2.79331 D4 -3.04088 0.00012 -0.01553 -0.05496 -0.07000 -3.11087 D5 -0.99835 -0.00613 -0.09712 -0.01566 -0.11308 -1.11144 D6 0.22391 0.00464 0.07403 0.11184 0.18508 0.40899 D7 0.00154 0.00010 0.01862 0.04830 0.06663 0.06817 D8 3.06828 0.00001 0.02386 0.07011 0.09329 -3.12162 D9 -0.01191 -0.00004 -0.00263 -0.00172 -0.00421 -0.01612 D10 1.94827 -0.00582 -0.07975 0.05213 -0.02051 1.92776 D11 -3.10138 0.00101 0.02394 0.04413 0.07299 -3.02839 D12 -1.94181 0.00556 0.07725 -0.05427 0.01580 -1.92601 D13 0.01837 -0.00022 0.00012 -0.00042 -0.00050 0.01787 D14 1.25190 0.00661 0.10381 -0.00842 0.09300 1.34490 D15 3.09727 -0.00105 -0.02589 -0.04591 -0.07663 3.02064 D16 -1.22573 -0.00682 -0.10302 0.00794 -0.09293 -1.31866 D17 0.00780 0.00000 0.00067 -0.00006 0.00057 0.00837 D18 2.36875 -0.00214 0.00221 -0.03903 -0.03816 2.33059 D19 -1.95479 -0.00533 -0.04854 -0.00932 -0.05047 -2.00526 D20 0.88035 -0.00284 -0.10449 -0.16403 -0.26602 0.61433 D21 0.53032 0.00099 0.01466 -0.09951 -0.08782 0.44250 D22 -1.35397 -0.00371 -0.06700 -0.16297 -0.22748 -1.58145 D23 3.00994 -0.00435 -0.08762 -0.16067 -0.24599 2.76395 D24 -2.14241 0.00151 -0.01805 -0.00325 -0.02102 -2.16343 D25 -2.49244 0.00534 0.10110 0.06127 0.15717 -2.33526 D26 1.90646 0.00063 0.01944 -0.00219 0.01752 1.92397 D27 -0.01281 -0.00001 -0.00118 0.00010 -0.00100 -0.01381 D28 0.01342 0.00008 0.01379 0.03044 0.04381 0.05723 D29 3.05881 -0.00003 0.01870 0.05921 0.07732 3.13613 D30 -2.04465 0.00641 0.09327 -0.01056 0.08297 -1.96167 D31 1.00075 0.00630 0.09818 0.01821 0.11648 1.11723 D32 2.97358 -0.00449 -0.07848 -0.12928 -0.20653 2.76706 D33 -0.26421 -0.00460 -0.07357 -0.10050 -0.17302 -0.43723 D34 1.95966 0.00526 0.04902 0.00672 0.04896 2.00862 D35 -2.34400 0.00198 -0.00220 0.03648 0.03494 -2.30906 D36 2.12620 -0.00149 0.01711 0.00208 0.01898 2.14518 D37 -0.01282 -0.00001 -0.00118 0.00011 -0.00100 -0.01382 D38 2.47459 -0.00548 -0.10783 -0.06724 -0.16912 2.30546 D39 -1.93189 -0.00058 -0.02114 0.00277 -0.01861 -1.95050 D40 -0.84069 0.00288 0.10595 0.15575 0.25902 -0.58166 D41 -2.97971 0.00436 0.08766 0.15377 0.23905 -2.74066 D42 -0.49230 -0.00112 -0.01899 0.08642 0.07093 -0.42138 D43 1.38441 0.00378 0.06770 0.15643 0.22143 1.60584 D44 -0.00949 -0.00013 -0.02028 -0.04938 -0.06933 -0.07882 D45 -3.07463 -0.00009 -0.02447 -0.07227 -0.09613 3.11243 D46 0.27573 -0.00214 0.05602 -0.05791 -0.00520 0.27053 D47 -2.09125 0.00083 0.02610 -0.02229 0.00135 -2.08990 D48 -0.31258 0.00241 -0.05179 0.06150 0.01267 -0.29991 D49 2.07090 -0.00071 -0.02463 0.02262 0.00048 2.07138 D50 0.85325 0.00227 -0.04543 0.05022 0.00581 0.85906 D51 3.14098 -0.00151 -0.01570 0.00123 -0.01471 3.12627 D52 -0.96146 0.00068 -0.00910 0.05153 0.04250 -0.91896 D53 -2.14840 -0.00014 -0.07373 -0.01702 -0.09054 -2.23894 D54 0.13933 -0.00392 -0.04400 -0.06601 -0.11106 0.02828 D55 2.32008 -0.00173 -0.03740 -0.01570 -0.05385 2.26623 D56 0.00188 -0.00005 -0.00076 0.00039 -0.00019 0.00169 D57 -2.98952 -0.00289 -0.03366 -0.07491 -0.10693 -3.09645 D58 2.99160 0.00279 0.03215 0.07444 0.10518 3.09678 D59 0.00020 -0.00005 -0.00075 -0.00086 -0.00156 -0.00135 D60 2.04054 -0.00199 -0.01288 -0.04480 -0.05746 1.98308 D61 -1.29086 -0.00088 0.03992 -0.00573 0.03730 -1.25356 D62 3.01645 -0.00329 0.02156 -0.03395 -0.01337 3.00308 D63 0.91253 -0.00218 0.00463 -0.04801 -0.04418 0.86835 D64 -2.05250 0.00088 -0.00660 0.00741 0.00060 -2.05190 D65 0.89929 0.00200 0.04619 0.04648 0.09536 0.99465 D66 -1.07658 -0.00041 0.02783 0.01827 0.04469 -1.03189 D67 3.10267 0.00070 0.01090 0.00421 0.01389 3.11656 D68 -0.82218 -0.00242 0.04305 -0.05451 -0.01223 -0.83441 D69 2.18106 -0.00002 0.07138 0.01381 0.08539 2.26645 D70 -3.12847 0.00146 0.01588 -0.00246 0.01350 -3.11498 D71 -0.12523 0.00387 0.04421 0.06586 0.11111 -0.01412 D72 0.96539 -0.00070 0.01055 -0.05289 -0.04257 0.92282 D73 -2.31455 0.00171 0.03888 0.01543 0.05504 -2.25951 D74 -2.03748 0.00180 0.01224 0.04327 0.05530 -1.98218 D75 -0.92532 0.00212 -0.00613 0.04877 0.04341 -0.88192 D76 1.28848 0.00070 -0.04128 0.00290 -0.04213 1.24635 D77 -3.02451 0.00321 -0.02232 0.03387 0.01254 -3.01197 D78 2.04783 -0.00091 0.00784 -0.00841 -0.00023 2.04760 D79 -3.12321 -0.00059 -0.01053 -0.00291 -0.01212 -3.13533 D80 -0.90940 -0.00201 -0.04569 -0.04877 -0.09766 -1.00706 D81 1.06079 0.00051 -0.02672 -0.01781 -0.04299 1.01780 D82 0.00761 0.00005 0.00062 0.00005 0.00063 0.00824 D83 0.43505 0.00325 0.01179 -0.00033 0.00503 0.44008 D84 -0.62125 0.00579 0.01164 -0.01216 -0.00251 -0.62377 D85 -2.78968 0.00349 0.06200 0.01722 0.07658 -2.71310 D86 1.46831 0.00326 0.00291 0.01388 0.01446 1.48278 D87 -0.41661 -0.00312 -0.01069 0.00047 -0.00398 -0.42059 D88 0.01084 0.00007 0.00049 0.00008 0.00041 0.01126 D89 -1.04547 0.00262 0.00034 -0.01175 -0.00712 -1.05259 D90 3.06929 0.00032 0.05070 0.01763 0.07197 3.14126 D91 1.04410 0.00008 -0.00839 0.01429 0.00985 1.05395 D92 0.63705 -0.00572 -0.01008 0.01164 0.00358 0.64063 D93 1.06450 -0.00252 0.00109 0.01126 0.00798 1.07248 D94 0.00819 0.00002 0.00095 -0.00057 0.00044 0.00863 D95 -2.16024 -0.00228 0.05130 0.02881 0.07953 -2.08071 D96 2.09776 -0.00252 -0.00779 0.02547 0.01741 2.11517 D97 2.79182 -0.00331 -0.05951 -0.01409 -0.07090 2.72092 D98 -3.06391 -0.00012 -0.04834 -0.01447 -0.06650 -3.13042 D99 2.16296 0.00243 -0.04848 -0.02630 -0.07404 2.08892 D100 -0.00546 0.00013 0.00187 0.00308 0.00505 -0.00042 D101 -2.03065 -0.00011 -0.05722 -0.00026 -0.05707 -2.08772 D102 -1.45616 -0.00324 -0.00270 -0.01308 -0.01342 -1.46958 D103 -1.02871 -0.00004 0.00847 -0.01346 -0.00902 -1.03773 D104 -2.08502 0.00250 0.00833 -0.02529 -0.01656 -2.10158 D105 2.02974 0.00020 0.05868 0.00409 0.06253 2.09227 D106 0.00455 -0.00003 -0.00040 0.00075 0.00041 0.00497 Item Value Threshold Converged? Maximum Force 0.011994 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.203405 0.001800 NO RMS Displacement 0.046954 0.001200 NO Predicted change in Energy=-1.336341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028911 -1.557102 1.393495 2 6 0 -1.787805 -0.324543 0.999177 3 6 0 -1.812071 -0.330899 -0.501814 4 6 0 -1.047711 -1.552538 -0.913765 5 8 0 -0.664654 -2.266586 0.235778 6 1 0 -2.831209 -0.544864 1.397815 7 1 0 -2.866568 -0.534695 -0.871217 8 8 0 -0.753378 -2.058970 -1.982906 9 8 0 -0.726568 -2.071574 2.456634 10 6 0 -0.383824 1.819606 0.896431 11 6 0 -1.595215 1.264937 1.555027 12 6 0 -1.611145 1.256532 -1.085323 13 6 0 -0.391674 1.814187 -0.445019 14 1 0 -1.574256 1.242221 -2.194263 15 1 0 0.436558 2.148603 -1.079119 16 1 0 0.452201 2.157963 1.517982 17 1 0 -1.549309 1.270405 2.664236 18 6 0 -2.867055 1.952102 0.999860 19 1 0 -2.880144 2.995919 1.404058 20 1 0 -3.766372 1.417301 1.403394 21 6 0 -2.871919 1.953072 -0.526036 22 1 0 -2.888005 2.996209 -0.931563 23 1 0 -3.777769 1.422475 -0.922341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500203 0.000000 3 C 2.389374 1.501201 0.000000 4 C 2.307341 2.390618 1.498783 0.000000 5 O 1.405831 2.369763 2.368014 1.406430 0.000000 6 H 2.067104 1.138483 2.166336 3.088636 3.001436 7 H 3.090505 2.169394 1.135762 2.084720 3.012194 8 O 3.424599 3.601541 2.510118 1.219085 2.230143 9 O 1.219162 2.510482 3.600094 3.425218 2.230261 10 C 3.473525 2.564975 2.935925 3.884445 4.148771 11 C 2.882828 1.694847 2.612339 3.785876 3.883042 12 C 3.794743 2.622241 1.703171 2.870150 3.879886 13 C 3.892532 2.934119 2.573354 3.461928 4.146169 14 H 4.583189 3.563483 2.322853 3.118910 4.363967 15 H 4.689742 3.922188 3.396696 3.991095 4.736615 16 H 4.001362 3.383729 3.924403 4.683049 4.740048 17 H 3.143310 2.318008 3.557681 4.585052 4.380677 18 C 3.980984 2.519503 2.929183 4.387992 4.819930 19 H 4.914995 3.518892 3.980056 5.423889 5.828141 20 H 4.042384 2.666860 3.241191 4.645459 4.955301 21 C 4.404839 2.947730 2.518013 3.970814 4.822644 22 H 5.440108 3.995697 3.523063 4.906944 5.831208 23 H 4.668746 3.271736 2.667420 4.037820 4.964060 6 7 8 9 10 6 H 0.000000 7 H 2.269331 0.000000 8 O 4.247255 2.832815 0.000000 9 O 2.807393 4.244548 4.439639 0.000000 10 C 3.439738 3.851147 4.844637 4.206304 0.000000 11 C 2.197220 3.277450 4.926867 3.563670 1.486229 12 C 3.301447 2.197821 3.540335 4.940063 2.398065 13 C 3.861670 3.438603 4.182974 4.861161 1.341484 14 H 4.204358 2.564751 3.408281 5.773270 3.361977 15 H 4.905942 4.260746 4.465025 5.627104 2.164269 16 H 4.254467 4.896213 5.611788 4.489938 1.095330 17 H 2.557791 4.182462 5.771844 3.448018 2.187490 18 C 2.528733 3.112087 5.427083 4.784751 2.488914 19 H 3.541126 4.200273 6.445662 5.605826 2.805888 20 H 2.173627 3.129504 5.712235 4.745732 3.443907 21 C 3.153180 2.511605 4.765204 5.449461 2.869119 22 H 4.238918 3.531485 5.587199 6.467930 3.316154 23 H 3.185831 2.159493 4.732039 5.738961 3.870983 11 12 13 14 15 11 C 0.000000 12 C 2.640411 0.000000 13 C 2.397994 1.485961 0.000000 14 H 3.749418 1.109646 2.187578 0.000000 15 H 3.442048 2.233589 1.095392 2.471527 0.000000 16 H 2.234005 3.441972 2.164182 4.327340 2.597165 17 H 1.110172 3.750094 3.362036 4.858645 4.327540 18 C 1.548543 2.531623 2.869532 3.518193 3.908277 19 H 2.161049 3.291328 3.317839 4.210548 4.229021 20 H 2.181773 3.296143 3.868170 4.216534 4.935818 21 C 2.536598 1.545160 2.485451 2.229847 3.360082 22 H 3.294199 2.163444 2.804562 2.529194 3.434083 23 H 3.305407 2.179072 3.441934 2.550636 4.279298 16 17 18 19 20 16 H 0.000000 17 H 2.471375 0.000000 18 C 3.365753 2.229644 0.000000 19 H 3.437974 2.517254 1.119420 0.000000 20 H 4.284631 2.554735 1.121437 1.810368 0.000000 21 C 3.907654 3.520393 1.525904 2.193823 2.193125 22 H 4.226098 4.207170 2.195677 2.335634 2.952373 23 H 4.938498 4.225245 2.191976 2.948489 2.325769 21 22 23 21 C 0.000000 22 H 1.119306 0.000000 23 H 1.122121 1.807873 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 1.614451 -1.147566 -0.091492 2 6 0 0.218230 -0.758253 -0.478284 3 6 0 0.209961 0.742830 -0.495122 4 6 0 1.593075 1.159672 -0.095635 5 8 0 2.391017 0.013273 0.069000 6 1 0 0.143818 -1.151432 -1.544126 7 1 0 0.112676 1.117608 -1.562846 8 8 0 2.155630 2.230903 0.053247 9 8 0 2.197847 -2.208535 0.051165 10 6 0 -1.455213 -0.674720 1.463805 11 6 0 -1.253358 -1.325052 0.142745 12 6 0 -1.263180 1.315339 0.139605 13 6 0 -1.459032 0.666757 1.462126 14 1 0 -1.244907 2.424198 0.177194 15 1 0 -1.554912 1.295489 2.353971 16 1 0 -1.546308 -1.301660 2.357335 17 1 0 -1.240263 -2.434442 0.182287 18 6 0 -2.267913 -0.769406 -0.886780 19 1 0 -3.272657 -1.180253 -0.613295 20 1 0 -2.000260 -1.166015 -1.901021 21 6 0 -2.277990 0.756460 -0.882811 22 1 0 -3.287050 1.155331 -0.607950 23 1 0 -2.020271 1.159665 -1.897779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833371 0.7703724 0.5957411 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0428323328 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=899367. SCF Done: E(RAM1) = -0.114738014140 A.U. after 13 cycles Convg = 0.5015D-08 -V/T = 0.9976 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 0.015962266 0.011744187 -0.005234422 2 6 -0.023856462 0.049457828 0.034545765 3 6 -0.019485927 0.052427771 -0.035796481 4 6 0.013395868 0.010090866 0.005262803 5 8 0.000762126 -0.000701392 -0.000035551 6 1 0.002970993 0.001125578 -0.000864871 7 1 0.003082012 -0.000605982 0.000613207 8 8 -0.000328390 -0.000003304 0.001347549 9 8 -0.000533436 -0.000080416 -0.001423814 10 6 -0.002031184 -0.004737484 0.005277949 11 6 -0.005173325 -0.052629144 -0.027156160 12 6 -0.005158536 -0.052756796 0.028278403 13 6 -0.002036742 -0.004943112 -0.005308429 14 1 -0.001089853 -0.002393508 0.001005872 15 1 -0.000058235 0.001114375 -0.000047945 16 1 -0.000082653 0.001186793 0.000072517 17 1 -0.001014638 -0.002445886 -0.001106108 18 6 0.014301632 -0.005480054 0.004372091 19 1 -0.001335811 0.000785754 -0.001988332 20 1 0.000159049 0.001814928 -0.001748357 21 6 0.012166555 -0.005728614 -0.003936943 22 1 -0.000826592 0.000849542 0.002131355 23 1 0.000211281 0.001908071 0.001739901 ------------------------------------------------------------------- Cartesian Forces: Max 0.052756796 RMS 0.015753035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036326545 RMS 0.005108031 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= -1.43D-02 DEPred=-1.34D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0200D+00 Trust test= 1.07D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00754 0.00919 0.00936 0.01167 Eigenvalues --- 0.01255 0.01858 0.02095 0.02430 0.02456 Eigenvalues --- 0.02740 0.02972 0.03586 0.03650 0.04178 Eigenvalues --- 0.04990 0.05623 0.05656 0.06134 0.06659 Eigenvalues --- 0.06765 0.07397 0.08310 0.08365 0.08871 Eigenvalues --- 0.09497 0.09797 0.11618 0.12724 0.15324 Eigenvalues --- 0.15956 0.16096 0.16967 0.18863 0.22713 Eigenvalues --- 0.24311 0.24891 0.24952 0.26235 0.27779 Eigenvalues --- 0.28227 0.30937 0.30971 0.31012 0.31013 Eigenvalues --- 0.31179 0.32815 0.33408 0.33562 0.33687 Eigenvalues --- 0.33824 0.36447 0.36662 0.38456 0.42940 Eigenvalues --- 0.47879 0.47916 0.56081 0.65449 0.96941 Eigenvalues --- 0.997081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.44984554D-03 EMin= 4.53469203D-03 Quartic linear search produced a step of 0.76090. Iteration 1 RMS(Cart)= 0.03810994 RMS(Int)= 0.03417242 Iteration 2 RMS(Cart)= 0.01896358 RMS(Int)= 0.00514637 Iteration 3 RMS(Cart)= 0.00061643 RMS(Int)= 0.00497775 Iteration 4 RMS(Cart)= 0.00002311 RMS(Int)= 0.00497772 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00497772 Iteration 1 RMS(Cart)= 0.00023507 RMS(Int)= 0.00015758 Iteration 2 RMS(Cart)= 0.00010992 RMS(Int)= 0.00017611 Iteration 3 RMS(Cart)= 0.00005141 RMS(Int)= 0.00019532 Iteration 4 RMS(Cart)= 0.00002405 RMS(Int)= 0.00020596 Iteration 5 RMS(Cart)= 0.00001126 RMS(Int)= 0.00021124 Iteration 6 RMS(Cart)= 0.00000528 RMS(Int)= 0.00021377 Iteration 7 RMS(Cart)= 0.00000247 RMS(Int)= 0.00021497 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00021553 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00021580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 -0.00353 0.00411 -0.00886 -0.00058 2.83439 R2 2.65664 0.00182 0.00406 -0.00008 -0.00732 2.64931 R3 2.30388 -0.00134 0.00053 -0.00167 -0.00114 2.30274 R4 2.83686 0.00549 -0.00185 0.00020 0.01914 2.85600 R5 2.15142 0.00495 0.00731 -0.02080 -0.01667 2.13475 R6 3.20280 -0.03597 0.00000 0.00000 0.00000 3.20280 R7 4.76117 -0.01751 -0.01893 -0.02137 -0.04519 4.71598 R8 2.83229 -0.00341 0.00441 -0.00723 0.00046 2.83275 R9 2.14628 0.00484 0.00765 -0.02136 -0.01629 2.12999 R10 3.21853 -0.03633 0.00000 0.00000 -0.00001 3.21852 R11 4.75836 -0.01741 -0.01928 -0.01990 -0.04415 4.71420 R12 2.65777 0.00177 0.00410 0.00022 -0.00765 2.65012 R13 2.30374 -0.00126 0.00057 -0.00159 -0.00102 2.30272 R14 4.15214 -0.01282 0.12426 -0.02740 0.09918 4.25133 R15 4.77861 -0.00487 0.11668 -0.03197 0.09254 4.87115 R16 4.15328 -0.01265 0.12584 -0.02799 0.10019 4.25347 R17 4.74625 -0.00409 0.12026 -0.02983 0.09749 4.84373 R18 2.80857 -0.00692 -0.01804 -0.00186 -0.01880 2.78977 R19 2.53504 -0.00330 -0.00601 0.00548 0.00186 2.53690 R20 2.06987 0.00034 0.00435 -0.00125 0.00311 2.07298 R21 2.09792 -0.00116 -0.00950 0.00175 -0.00776 2.09016 R22 2.92632 0.00573 0.02020 -0.02811 -0.00931 2.91701 R23 2.80806 -0.00685 -0.01780 -0.00207 -0.01886 2.78920 R24 2.09693 -0.00101 -0.00945 0.00236 -0.00709 2.08983 R25 2.91993 0.00613 0.01924 -0.02684 -0.00986 2.91007 R26 2.06999 0.00032 0.00425 -0.00130 0.00295 2.07294 R27 2.11540 0.00003 0.00180 0.00143 0.00323 2.11863 R28 2.11921 -0.00162 -0.00266 -0.00791 -0.01056 2.10865 R29 2.88354 0.00069 -0.02073 0.02263 -0.00708 2.87646 R30 2.11518 0.00003 0.00208 0.00123 0.00331 2.11849 R31 2.12050 -0.00169 -0.00146 -0.00944 -0.01090 2.10960 A1 1.90631 -0.00079 -0.00596 0.00201 0.00665 1.91295 A2 2.34810 0.00099 0.00474 0.00176 0.00075 2.34885 A3 2.02740 -0.00022 0.00269 -0.00310 -0.00620 2.02120 A4 1.84160 0.00023 0.00347 0.00118 -0.00600 1.83559 A5 1.78501 -0.00216 -0.00371 0.04383 0.05637 1.84139 A6 2.85432 -0.00033 -0.01552 -0.02481 -0.06209 2.79222 A7 1.91183 -0.00402 -0.02950 0.02569 -0.00526 1.90658 A8 1.56797 -0.00030 -0.00117 0.00387 -0.00087 1.56710 A9 1.84422 0.00020 0.00100 -0.00264 -0.00955 1.83467 A10 1.91874 -0.00410 -0.02675 0.02233 -0.00638 1.91236 A11 1.58338 -0.00067 -0.00274 0.00090 -0.00460 1.57878 A12 1.81094 -0.00230 -0.00066 0.04228 0.05574 1.86668 A13 2.82835 0.00001 -0.01551 -0.01947 -0.05909 2.76926 A14 1.90505 -0.00081 -0.00480 0.00369 0.00824 1.91329 A15 2.35010 0.00099 0.00402 0.00098 -0.00018 2.34992 A16 2.02656 -0.00019 0.00230 -0.00384 -0.00673 2.01983 A17 1.92442 0.00121 0.00395 -0.00545 -0.00733 1.91709 A18 0.86335 -0.01137 -0.04930 0.00944 -0.04260 0.82075 A19 0.86991 -0.01164 -0.05006 0.00971 -0.04301 0.82690 A20 2.02288 -0.00126 0.01772 -0.01191 0.00693 2.02981 A21 2.07824 0.00084 0.00383 0.00500 0.00564 2.08388 A22 2.18115 0.00042 -0.01488 0.00629 -0.01178 2.16937 A23 2.39528 0.00057 -0.05215 0.02522 -0.02700 2.36828 A24 1.66976 -0.00192 0.01121 -0.02505 -0.01451 1.65526 A25 1.99019 -0.00063 0.02168 -0.00696 0.01444 2.00463 A26 1.92299 0.00342 0.00007 0.01224 0.00698 1.92997 A27 1.97140 -0.00295 0.01993 -0.00708 0.01561 1.98701 A28 2.39301 0.00074 -0.05018 0.02431 -0.02636 2.36665 A29 1.67683 -0.00204 0.01005 -0.02526 -0.01555 1.66128 A30 1.99126 -0.00063 0.01989 -0.00591 0.01352 2.00478 A31 1.92248 0.00322 -0.00003 0.01202 0.00747 1.92995 A32 1.97650 -0.00284 0.02015 -0.00726 0.01518 1.99168 A33 2.02329 -0.00116 0.01697 -0.01179 0.00615 2.02944 A34 2.18121 0.00035 -0.01470 0.00619 -0.01169 2.16952 A35 2.07789 0.00080 0.00432 0.00503 0.00613 2.08402 A36 0.71865 -0.00726 0.00689 0.00395 0.01193 0.73058 A37 2.58241 -0.00223 -0.01007 0.01446 -0.00112 2.58129 A38 1.48338 0.00279 0.01012 0.00064 0.00845 1.49182 A39 1.57247 0.00035 0.00111 -0.00337 0.00132 1.57378 A40 2.61414 0.00078 0.05787 -0.00730 0.04787 2.66201 A41 1.02844 0.00067 0.01160 0.00248 0.01560 1.04403 A42 1.72951 -0.00086 -0.01483 0.00631 -0.00572 1.72379 A43 1.86913 0.00495 -0.02934 0.01260 -0.01741 1.85172 A44 1.89443 -0.00088 -0.00397 0.01303 0.00777 1.90221 A45 1.94057 -0.00377 0.01287 -0.01161 0.00489 1.94547 A46 1.88113 -0.00066 0.04760 -0.01346 0.03645 1.91758 A47 1.93954 0.00008 -0.04035 0.00100 -0.04368 1.89586 A48 1.93647 0.00048 0.01447 -0.00089 0.01202 1.94849 A49 0.72448 -0.00741 0.00688 0.00368 0.01164 0.73611 A50 1.55926 0.00062 0.00279 -0.00137 0.00416 1.56342 A51 2.59608 -0.00239 -0.01229 0.01308 -0.00518 2.59090 A52 1.48497 0.00272 0.00957 0.00172 0.00932 1.49429 A53 1.70802 -0.00062 -0.01231 0.00849 -0.00181 1.70621 A54 2.63282 0.00069 0.05852 -0.00807 0.04815 2.68097 A55 1.02958 0.00068 0.01132 0.00360 0.01655 1.04612 A56 1.93807 -0.00370 0.01430 -0.00999 0.00696 1.94503 A57 1.87622 0.00495 -0.03170 0.01123 -0.02090 1.85532 A58 1.89410 -0.00096 -0.00436 0.01371 0.00833 1.90243 A59 1.94222 -0.00007 -0.04201 -0.00064 -0.04732 1.89490 A60 1.93419 0.00053 0.01408 -0.00048 0.01245 1.94664 A61 1.87666 -0.00055 0.05134 -0.01323 0.04062 1.91728 D1 -0.02998 0.00017 -0.02801 -0.01200 -0.04082 -0.07080 D2 1.96945 -0.00504 -0.06079 0.03445 -0.02550 1.94396 D3 -2.79331 0.00403 0.16608 0.16796 0.32878 -2.46453 D4 -3.11087 0.00056 -0.05326 -0.02675 -0.07944 3.09287 D5 -1.11144 -0.00465 -0.08605 0.01970 -0.06412 -1.17556 D6 0.40899 0.00442 0.14082 0.15321 0.29015 0.69914 D7 0.06817 -0.00038 0.05070 0.01638 0.06725 0.13542 D8 -3.12162 -0.00063 0.07098 0.02825 0.09798 -3.02364 D9 -0.01612 0.00010 -0.00320 0.00327 0.00128 -0.01484 D10 1.92776 -0.00427 -0.01561 0.06057 0.05790 1.98566 D11 -3.02839 0.00114 0.05554 0.05548 0.12931 -2.89908 D12 -1.92601 0.00414 0.01202 -0.05808 -0.05806 -1.98407 D13 0.01787 -0.00023 -0.00038 -0.00078 -0.00143 0.01644 D14 1.34490 0.00518 0.07077 -0.00587 0.06998 1.41488 D15 3.02064 -0.00104 -0.05831 -0.05321 -0.12884 2.89180 D16 -1.31866 -0.00541 -0.07071 0.00409 -0.07221 -1.39088 D17 0.00837 0.00000 0.00044 -0.00100 -0.00081 0.00756 D18 2.33059 -0.00138 -0.02903 -0.02649 -0.05106 2.27953 D19 -2.00526 -0.00364 -0.03840 0.00496 -0.03296 -2.03822 D20 0.61433 -0.00217 -0.20241 -0.15250 -0.34844 0.26589 D21 0.44250 -0.00126 -0.06682 -0.18710 -0.25077 0.19173 D22 -1.58145 -0.00326 -0.17309 -0.17108 -0.33906 -1.92051 D23 2.76395 -0.00362 -0.18718 -0.17048 -0.35076 2.41319 D24 -2.16343 0.00151 -0.01600 0.01980 0.00373 -2.15970 D25 -2.33526 0.00242 0.11959 -0.01481 0.10141 -2.23386 D26 1.92397 0.00042 0.01333 0.00121 0.01311 1.93709 D27 -0.01381 0.00006 -0.00076 0.00181 0.00142 -0.01240 D28 0.05723 -0.00039 0.03334 0.00649 0.03888 0.09611 D29 3.13613 -0.00061 0.05883 0.02411 0.08193 -3.06513 D30 -1.96167 0.00509 0.06313 -0.03548 0.02570 -1.93597 D31 1.11723 0.00487 0.08863 -0.01786 0.06876 1.18598 D32 2.76706 -0.00408 -0.15715 -0.15081 -0.30423 2.46283 D33 -0.43723 -0.00431 -0.13165 -0.13319 -0.26118 -0.69841 D34 2.00862 0.00353 0.03725 -0.00695 0.03050 2.03912 D35 -2.30906 0.00091 0.02658 0.02026 0.04486 -2.26420 D36 2.14518 -0.00137 0.01444 -0.01605 -0.00129 2.14389 D37 -0.01382 0.00006 -0.00076 0.00182 0.00142 -0.01240 D38 2.30546 -0.00234 -0.12869 0.01700 -0.10782 2.19764 D39 -1.95050 -0.00029 -0.01416 0.00224 -0.01031 -1.96081 D40 -0.58166 0.00213 0.19709 0.13459 0.32551 -0.25615 D41 -2.74066 0.00356 0.18189 0.15245 0.32822 -2.41245 D42 -0.42138 0.00116 0.05397 0.16764 0.21898 -0.20240 D43 1.60584 0.00321 0.16849 0.15288 0.31649 1.92233 D44 -0.07882 0.00044 -0.05275 -0.01432 -0.06669 -0.14551 D45 3.11243 0.00056 -0.07314 -0.02841 -0.10084 3.01159 D46 0.27053 -0.00306 -0.00396 -0.03044 -0.03635 0.23417 D47 -2.08990 0.00058 0.00103 -0.00716 -0.00913 -2.09903 D48 -0.29991 0.00319 0.00964 0.03049 0.04154 -0.25837 D49 2.07138 -0.00049 0.00037 0.00791 0.01100 2.08237 D50 0.85906 0.00263 0.00442 0.01697 0.02227 0.88133 D51 3.12627 -0.00166 -0.01119 -0.01036 -0.02098 3.10529 D52 -0.91896 -0.00328 0.03234 -0.01524 0.01930 -0.89966 D53 -2.23894 0.00268 -0.06889 0.03167 -0.03761 -2.27655 D54 0.02828 -0.00161 -0.08450 0.00433 -0.08086 -0.05259 D55 2.26623 -0.00323 -0.04097 -0.00055 -0.04058 2.22565 D56 0.00169 -0.00004 -0.00014 0.00058 0.00079 0.00248 D57 -3.09645 0.00001 -0.08136 0.01578 -0.06461 3.12212 D58 3.09678 -0.00009 0.08003 -0.01517 0.06446 -3.12194 D59 -0.00135 -0.00004 -0.00119 0.00003 -0.00094 -0.00229 D60 1.98308 0.00088 -0.04372 0.03074 -0.01166 1.97142 D61 -1.25356 0.00089 0.02838 0.01357 0.04239 -1.21117 D62 3.00308 -0.00049 -0.01018 0.01612 0.00501 3.00809 D63 0.86835 0.00193 -0.03361 0.01595 -0.01869 0.84966 D64 -2.05190 0.00050 0.00046 0.02584 0.02760 -2.02429 D65 0.99465 0.00052 0.07256 0.00866 0.08165 1.07631 D66 -1.03189 -0.00087 0.03401 0.01121 0.04427 -0.98762 D67 3.11656 0.00155 0.01057 0.01104 0.02057 3.13714 D68 -0.83441 -0.00277 -0.00930 -0.01873 -0.02859 -0.86300 D69 2.26645 -0.00282 0.06497 -0.03292 0.03295 2.29940 D70 -3.11498 0.00156 0.01027 0.00841 0.01805 -3.09693 D71 -0.01412 0.00151 0.08454 -0.00578 0.07959 0.06548 D72 0.92282 0.00319 -0.03239 0.01285 -0.02154 0.90128 D73 -2.25951 0.00315 0.04188 -0.00133 0.04000 -2.21951 D74 -1.98218 -0.00101 0.04208 -0.02927 0.01160 -1.97057 D75 -0.88192 -0.00192 0.03303 -0.01342 0.02064 -0.86128 D76 1.24635 -0.00105 -0.03205 -0.01302 -0.04604 1.20032 D77 -3.01197 0.00041 0.00954 -0.01557 -0.00524 -3.01721 D78 2.04760 -0.00055 -0.00017 -0.02548 -0.02680 2.02079 D79 -3.13533 -0.00146 -0.00922 -0.00964 -0.01777 3.13009 D80 -1.00706 -0.00059 -0.07431 -0.00923 -0.08445 -1.09150 D81 1.01780 0.00087 -0.03271 -0.01178 -0.04365 0.97416 D82 0.00824 0.00001 0.00048 -0.00104 -0.00073 0.00751 D83 0.44008 0.00267 0.00383 -0.00664 -0.00597 0.43411 D84 -0.62377 0.00648 -0.00191 -0.01000 -0.01371 -0.63748 D85 -2.71310 0.00275 0.05827 -0.01709 0.03798 -2.67512 D86 1.48278 0.00314 0.01101 0.00030 0.01034 1.49312 D87 -0.42059 -0.00270 -0.00303 0.00443 0.00430 -0.41629 D88 0.01126 -0.00004 0.00032 -0.00117 -0.00095 0.01030 D89 -1.05259 0.00377 -0.00542 -0.00453 -0.00869 -1.06128 D90 3.14126 0.00004 0.05476 -0.01162 0.04300 -3.09893 D91 1.05395 0.00043 0.00750 0.00577 0.01536 1.06932 D92 0.64063 -0.00645 0.00272 0.00758 0.01182 0.65245 D93 1.07248 -0.00379 0.00607 0.00198 0.00657 1.07905 D94 0.00863 0.00002 0.00033 -0.00138 -0.00117 0.00746 D95 -2.08071 -0.00371 0.06051 -0.00847 0.05052 -2.03019 D96 2.11517 -0.00332 0.01325 0.00892 0.02289 2.13806 D97 2.72092 -0.00265 -0.05395 0.01644 -0.03437 2.68655 D98 -3.13042 0.00001 -0.05060 0.01084 -0.03962 3.11315 D99 2.08892 0.00383 -0.05634 0.00748 -0.04736 2.04157 D100 -0.00042 0.00010 0.00384 0.00039 0.00433 0.00392 D101 -2.08772 0.00048 -0.04342 0.01779 -0.02330 -2.11102 D102 -1.46958 -0.00310 -0.01021 -0.00047 -0.00992 -1.47950 D103 -1.03773 -0.00044 -0.00686 -0.00607 -0.01517 -1.05290 D104 -2.10158 0.00337 -0.01260 -0.00943 -0.02291 -2.12449 D105 2.09227 -0.00036 0.04758 -0.01651 0.02878 2.12105 D106 0.00497 0.00003 0.00032 0.00088 0.00114 0.00611 Item Value Threshold Converged? Maximum Force 0.004641 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.243882 0.001800 NO RMS Displacement 0.054758 0.001200 NO Predicted change in Energy=-7.673157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009487 -1.497786 1.387795 2 6 0 -1.880422 -0.338793 1.003233 3 6 0 -1.903179 -0.345425 -0.507912 4 6 0 -1.027203 -1.494516 -0.907081 5 8 0 -0.624376 -2.199116 0.236575 6 1 0 -2.910168 -0.592787 1.392134 7 1 0 -2.943849 -0.584640 -0.868791 8 8 0 -0.624321 -1.935389 -1.969235 9 8 0 -0.601935 -1.947837 2.444317 10 6 0 -0.394162 1.734768 0.896060 11 6 0 -1.616716 1.240275 1.559567 12 6 0 -1.633801 1.232210 -1.090391 13 6 0 -0.402207 1.729137 -0.446374 14 1 0 -1.598808 1.196030 -2.195136 15 1 0 0.427035 2.083272 -1.071075 16 1 0 0.443408 2.092220 1.507662 17 1 0 -1.570867 1.221509 2.664524 18 6 0 -2.865077 1.954325 0.998779 19 1 0 -2.803372 3.015070 1.356476 20 1 0 -3.779139 1.466831 1.413454 21 6 0 -2.870236 1.954104 -0.523368 22 1 0 -2.806781 3.014775 -0.880749 23 1 0 -3.791137 1.471523 -0.929940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499893 0.000000 3 C 2.391720 1.511331 0.000000 4 C 2.294947 2.390183 1.499025 0.000000 5 O 1.401956 2.371964 2.371869 1.402384 0.000000 6 H 2.105144 1.129661 2.164576 3.105650 3.023318 7 H 3.109303 2.166977 1.127143 2.121997 3.034521 8 O 3.407272 3.600344 2.509766 1.218546 2.221520 9 O 1.218558 2.510035 3.602307 3.408551 2.222109 10 C 3.327136 2.553451 2.928391 3.752377 3.995417 11 C 2.809842 1.694847 2.621255 3.729740 3.816340 12 C 3.739525 2.629093 1.703167 2.799392 3.814940 13 C 3.761117 2.926228 2.561349 3.315842 3.993363 14 H 4.521210 3.558729 2.305526 3.037245 4.288328 15 H 4.575327 3.936180 3.412568 3.865523 4.599376 16 H 3.874714 3.400655 3.938416 4.567094 4.601237 17 H 3.056100 2.300055 3.553880 4.519814 4.300168 18 C 3.938479 2.495587 2.912768 4.347940 4.780456 19 H 4.856426 3.496429 3.947052 5.349283 5.761070 20 H 4.057165 2.652110 3.239622 4.661288 4.977624 21 C 4.362393 2.927049 2.494649 3.928993 4.782325 22 H 5.360948 3.956507 3.499493 4.847813 5.761593 23 H 4.682549 3.265767 2.654015 4.054286 4.986253 6 7 8 9 10 6 H 0.000000 7 H 2.261190 0.000000 8 O 4.280943 2.900984 0.000000 9 O 2.875968 4.280134 4.413626 0.000000 10 C 3.463220 3.872371 4.661860 4.000231 0.000000 11 C 2.249704 3.314894 4.849963 3.460726 1.476281 12 C 3.335064 2.250838 3.438764 4.865347 2.394839 13 C 3.880890 3.462938 3.974568 4.681466 1.342469 14 H 4.217587 2.595980 3.287315 5.692292 3.361087 15 H 4.936154 4.303665 4.249904 5.446706 2.159963 16 H 4.297567 4.928145 5.426830 4.276929 1.096974 17 H 2.589281 4.198996 5.686271 3.321456 2.185300 18 C 2.577701 3.152835 5.381447 4.736904 2.482776 19 H 3.609614 4.234319 6.349461 5.537163 2.766848 20 H 2.235530 3.180391 5.742000 4.776742 3.434758 21 C 3.187067 2.563193 4.718350 5.401619 2.862486 22 H 4.265113 3.602044 5.518338 6.367490 3.258250 23 H 3.229475 2.224734 4.766120 5.766163 3.865619 11 12 13 14 15 11 C 0.000000 12 C 2.650025 0.000000 13 C 2.395374 1.475981 0.000000 14 H 3.755007 1.105892 2.185001 0.000000 15 H 3.436254 2.229738 1.096954 2.480878 0.000000 16 H 2.229936 3.435738 2.159896 4.322559 2.578805 17 H 1.106067 3.755457 3.361716 4.859807 4.323072 18 C 1.543618 2.530241 2.864420 3.518458 3.890878 19 H 2.144597 3.245557 3.266417 4.168192 4.146900 20 H 2.179163 3.305565 3.864121 4.224820 4.923900 21 C 2.533670 1.539941 2.479456 2.232939 3.344946 22 H 3.243493 2.144148 2.761072 2.548459 3.370681 23 H 3.313492 2.176491 3.432935 2.546158 4.264638 16 17 18 19 20 16 H 0.000000 17 H 2.480679 0.000000 18 C 3.350231 2.233093 0.000000 19 H 3.378770 2.539079 1.121131 0.000000 20 H 4.269648 2.549868 1.115847 1.830959 0.000000 21 C 3.889009 3.519618 1.522156 2.159613 2.194270 22 H 4.137552 4.160799 2.158837 2.237227 2.933424 23 H 4.925296 4.232290 2.193318 2.930173 2.343429 21 22 23 21 C 0.000000 22 H 1.121057 0.000000 23 H 1.116354 1.831121 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 1.572237 -1.141298 -0.134613 2 6 0 0.195528 -0.762439 -0.593763 3 6 0 0.186284 0.748763 -0.611195 4 6 0 1.550853 1.153541 -0.140893 5 8 0 2.352879 0.013650 0.014298 6 1 0 0.113758 -1.147418 -1.652649 7 1 0 0.082897 1.113473 -1.672679 8 8 0 2.090450 2.217679 0.106694 9 8 0 2.133732 -2.195734 0.105739 10 6 0 -1.303668 -0.672102 1.471269 11 6 0 -1.216552 -1.329684 0.152406 12 6 0 -1.228944 1.320301 0.144618 13 6 0 -1.308288 0.670354 1.467415 14 1 0 -1.189680 2.425181 0.170980 15 1 0 -1.386113 1.290909 2.368615 16 1 0 -1.375177 -1.287861 2.376300 17 1 0 -1.178166 -2.434592 0.185418 18 6 0 -2.291127 -0.770864 -0.804549 19 1 0 -3.276213 -1.135638 -0.412782 20 1 0 -2.114684 -1.180339 -1.827444 21 6 0 -2.300963 0.751259 -0.803213 22 1 0 -3.289380 1.101542 -0.406850 23 1 0 -2.135881 1.162995 -1.827648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878244 0.8002092 0.6153848 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4269597408 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=899367. SCF Done: E(RAM1) = -0.125213747214 A.U. after 13 cycles Convg = 0.5705D-08 -V/T = 0.9973 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 0.009627621 0.010191939 -0.002712991 2 6 -0.009688295 0.047698729 0.027408465 3 6 -0.005468516 0.050019353 -0.027942853 4 6 0.007651652 0.008714586 0.002202230 5 8 0.003984113 -0.001390404 0.000045997 6 1 0.003034588 0.002681885 0.002424541 7 1 0.003092652 0.001103912 -0.002798639 8 8 -0.001102416 -0.001101895 -0.001793247 9 8 -0.001111706 -0.001148327 0.001700541 10 6 0.003417748 0.002718274 0.003268231 11 6 -0.017128535 -0.062238757 -0.028232008 12 6 -0.016642662 -0.062656671 0.029092696 13 6 0.003225129 0.002665723 -0.003190345 14 1 -0.001066811 -0.000454594 -0.001573965 15 1 0.000139510 -0.001284451 -0.000177359 16 1 0.000081614 -0.001175674 0.000177952 17 1 -0.000927082 -0.000381784 0.001628177 18 6 0.016735958 0.000717885 0.005839333 19 1 -0.004731146 0.000211645 0.001732558 20 1 -0.001654112 0.001696431 -0.000405511 21 6 0.014782495 0.001194073 -0.005236222 22 1 -0.004661195 0.000298713 -0.001843364 23 1 -0.001590604 0.001919409 0.000385783 ------------------------------------------------------------------- Cartesian Forces: Max 0.062656671 RMS 0.015949274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035046420 RMS 0.004980878 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= -1.05D-02 DEPred=-7.67D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 1.19D+00 DXNew= 5.0454D+00 3.5787D+00 Trust test= 1.37D+00 RLast= 1.19D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00900 0.00922 0.00931 0.01283 Eigenvalues --- 0.01330 0.02102 0.02191 0.02477 0.02500 Eigenvalues --- 0.02730 0.02975 0.03529 0.03565 0.04257 Eigenvalues --- 0.05152 0.05578 0.05637 0.06092 0.06617 Eigenvalues --- 0.06738 0.06875 0.07335 0.08151 0.08392 Eigenvalues --- 0.09081 0.09096 0.11116 0.11258 0.15422 Eigenvalues --- 0.15686 0.15995 0.16904 0.18754 0.22009 Eigenvalues --- 0.24179 0.24994 0.25116 0.25947 0.27455 Eigenvalues --- 0.28025 0.30854 0.30888 0.31012 0.31013 Eigenvalues --- 0.31332 0.33140 0.33561 0.33686 0.33739 Eigenvalues --- 0.33858 0.36501 0.37049 0.37568 0.42851 Eigenvalues --- 0.47764 0.47972 0.59254 0.65109 0.96941 Eigenvalues --- 1.002281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.31681598D-03 EMin= 2.17494725D-03 Quartic linear search produced a step of 0.88980. Iteration 1 RMS(Cart)= 0.05163322 RMS(Int)= 0.05339655 Iteration 2 RMS(Cart)= 0.02962730 RMS(Int)= 0.01604486 Iteration 3 RMS(Cart)= 0.00446352 RMS(Int)= 0.01406902 Iteration 4 RMS(Cart)= 0.00058991 RMS(Int)= 0.01406498 Iteration 5 RMS(Cart)= 0.00001550 RMS(Int)= 0.01406497 Iteration 6 RMS(Cart)= 0.00000181 RMS(Int)= 0.01406497 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.01406497 Iteration 1 RMS(Cart)= 0.00090604 RMS(Int)= 0.00058123 Iteration 2 RMS(Cart)= 0.00042796 RMS(Int)= 0.00064965 Iteration 3 RMS(Cart)= 0.00020222 RMS(Int)= 0.00072142 Iteration 4 RMS(Cart)= 0.00009559 RMS(Int)= 0.00076161 Iteration 5 RMS(Cart)= 0.00004520 RMS(Int)= 0.00078177 Iteration 6 RMS(Cart)= 0.00002139 RMS(Int)= 0.00079154 Iteration 7 RMS(Cart)= 0.00001013 RMS(Int)= 0.00079622 Iteration 8 RMS(Cart)= 0.00000480 RMS(Int)= 0.00079844 Iteration 9 RMS(Cart)= 0.00000228 RMS(Int)= 0.00079950 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00080000 Iteration 11 RMS(Cart)= 0.00000052 RMS(Int)= 0.00080023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83439 -0.00222 -0.00052 -0.00643 0.00663 2.84101 R2 2.64931 0.00602 -0.00652 0.01199 -0.03604 2.61327 R3 2.30274 0.00153 -0.00102 0.00278 0.00177 2.30451 R4 2.85600 0.00324 0.01703 -0.00365 0.09250 2.94851 R5 2.13475 0.00718 -0.01483 -0.00909 -0.03470 2.10006 R6 3.20280 -0.03457 0.00000 0.00000 0.00000 3.20280 R7 4.71598 -0.01411 -0.04021 -0.00688 -0.05358 4.66240 R8 2.83275 -0.00207 0.00041 -0.00540 0.00542 2.83817 R9 2.12999 0.00723 -0.01449 -0.00859 -0.03320 2.09680 R10 3.21852 -0.03505 -0.00001 0.00000 0.00000 3.21852 R11 4.71420 -0.01375 -0.03929 -0.00450 -0.05187 4.66233 R12 2.65012 0.00602 -0.00680 0.01238 -0.03811 2.61201 R13 2.30272 0.00160 -0.00091 0.00286 0.00195 2.30467 R14 4.25133 -0.01406 0.08825 -0.02049 0.07196 4.32329 R15 4.87115 -0.00288 0.08234 -0.00742 0.09384 4.96499 R16 4.25347 -0.01397 0.08915 -0.02136 0.07298 4.32644 R17 4.84373 -0.00198 0.08674 -0.00597 0.09683 4.94056 R18 2.78977 0.00026 -0.01673 0.00549 -0.00711 2.78266 R19 2.53690 -0.00345 0.00166 0.00399 0.01464 2.55154 R20 2.07298 -0.00022 0.00276 -0.00153 0.00123 2.07421 R21 2.09016 0.00159 -0.00690 0.00544 -0.00146 2.08870 R22 2.91701 0.00371 -0.00828 -0.01856 -0.02926 2.88775 R23 2.78920 0.00036 -0.01678 0.00550 -0.00740 2.78180 R24 2.08983 0.00155 -0.00631 0.00519 -0.00113 2.08871 R25 2.91007 0.00449 -0.00878 -0.01603 -0.03011 2.87996 R26 2.07294 -0.00021 0.00263 -0.00145 0.00117 2.07412 R27 2.11863 0.00049 0.00288 -0.00003 0.00285 2.12148 R28 2.10865 0.00046 -0.00940 0.00042 -0.00898 2.09967 R29 2.87646 0.00680 -0.00630 0.01740 -0.02463 2.85183 R30 2.11849 0.00061 0.00294 0.00045 0.00339 2.12188 R31 2.10960 0.00034 -0.00970 0.00005 -0.00965 2.09996 A1 1.91295 -0.00252 0.00591 -0.00557 0.04256 1.95551 A2 2.34885 0.00063 0.00067 -0.00169 -0.02270 2.32615 A3 2.02120 0.00187 -0.00551 0.00736 -0.01974 2.00146 A4 1.83559 0.00186 -0.00534 0.00670 -0.03646 1.79913 A5 1.84139 -0.00017 0.05016 0.03720 0.12245 1.96384 A6 2.79222 -0.00407 -0.05525 -0.04495 -0.13870 2.65353 A7 1.90658 -0.00403 -0.00468 0.02264 0.01949 1.92607 A8 1.56710 0.00060 -0.00077 0.00377 -0.01096 1.55614 A9 1.83467 0.00183 -0.00850 0.00511 -0.03086 1.80381 A10 1.91236 -0.00417 -0.00568 0.01920 0.01345 1.92581 A11 1.57878 0.00017 -0.00409 0.00071 -0.01409 1.56470 A12 1.86668 -0.00053 0.04960 0.03114 0.11147 1.97815 A13 2.76926 -0.00349 -0.05258 -0.03589 -0.13047 2.63879 A14 1.91329 -0.00254 0.00733 -0.00447 0.04030 1.95359 A15 2.34992 0.00057 -0.00016 -0.00264 -0.02230 2.32762 A16 2.01983 0.00198 -0.00599 0.00725 -0.01807 2.00176 A17 1.91709 0.00155 -0.00653 0.00354 -0.01929 1.89780 A18 0.82075 -0.00993 -0.03791 0.00759 -0.03561 0.78514 A19 0.82690 -0.01021 -0.03827 0.00804 -0.03579 0.79111 A20 2.02981 -0.00196 0.00616 -0.00625 0.00293 2.03275 A21 2.08388 0.00062 0.00502 -0.00066 0.00183 2.08571 A22 2.16937 0.00137 -0.01048 0.00716 -0.00613 2.16324 A23 2.36828 0.00067 -0.02402 0.00936 -0.01232 2.35596 A24 1.65526 -0.00202 -0.01291 -0.01276 -0.02990 1.62535 A25 2.00463 -0.00074 0.01285 -0.00364 0.01164 2.01627 A26 1.92997 0.00280 0.00621 0.00758 -0.00098 1.92900 A27 1.98701 -0.00370 0.01389 -0.00763 0.01640 2.00341 A28 2.36665 0.00084 -0.02345 0.00893 -0.01342 2.35323 A29 1.66128 -0.00219 -0.01384 -0.01358 -0.03051 1.63077 A30 2.00478 -0.00066 0.01203 -0.00239 0.01181 2.01659 A31 1.92995 0.00252 0.00665 0.00732 0.00125 1.93120 A32 1.99168 -0.00355 0.01351 -0.00777 0.01422 2.00591 A33 2.02944 -0.00180 0.00547 -0.00605 0.00215 2.03159 A34 2.16952 0.00128 -0.01040 0.00706 -0.00597 2.16355 A35 2.08402 0.00055 0.00546 -0.00067 0.00227 2.08629 A36 0.73058 -0.00791 0.01061 0.00070 0.01306 0.74363 A37 2.58129 -0.00245 -0.00100 0.02010 0.01549 2.59678 A38 1.49182 0.00323 0.00751 -0.00098 0.00101 1.49284 A39 1.57378 -0.00048 0.00117 -0.00295 0.01177 1.58555 A40 2.66201 0.00003 0.04260 -0.01181 0.02298 2.68499 A41 1.04403 0.00111 0.01388 -0.00007 0.01346 1.05749 A42 1.72379 -0.00163 -0.00509 0.00497 0.01195 1.73574 A43 1.85172 0.00546 -0.01549 0.02056 0.00171 1.85343 A44 1.90221 -0.00114 0.00692 0.00697 0.01277 1.91497 A45 1.94547 -0.00408 0.00435 -0.00500 0.01275 1.95822 A46 1.91758 -0.00166 0.03243 -0.02223 0.01303 1.93060 A47 1.89586 0.00163 -0.03887 0.00886 -0.03585 1.86001 A48 1.94849 0.00005 0.01070 -0.00825 -0.00457 1.94393 A49 0.73611 -0.00814 0.01035 0.00023 0.01261 0.74872 A50 1.56342 -0.00029 0.00370 -0.00149 0.01333 1.57675 A51 2.59090 -0.00260 -0.00461 0.01970 0.01172 2.60263 A52 1.49429 0.00327 0.00829 -0.00024 0.00311 1.49739 A53 1.70621 -0.00140 -0.00161 0.00737 0.01507 1.72129 A54 2.68097 -0.00008 0.04284 -0.01401 0.02227 2.70323 A55 1.04612 0.00121 0.01472 0.00043 0.01494 1.06106 A56 1.94503 -0.00418 0.00619 -0.00482 0.01237 1.95739 A57 1.85532 0.00555 -0.01860 0.02035 -0.00138 1.85394 A58 1.90243 -0.00116 0.00742 0.00797 0.01491 1.91734 A59 1.89490 0.00150 -0.04210 0.00837 -0.03862 1.85628 A60 1.94664 0.00019 0.01108 -0.00774 -0.00306 1.94357 A61 1.91728 -0.00165 0.03614 -0.02337 0.01528 1.93256 D1 -0.07080 0.00040 -0.03632 0.01256 -0.02270 -0.09350 D2 1.94396 -0.00339 -0.02269 0.05702 0.03736 1.98131 D3 -2.46453 0.00333 0.29255 0.11770 0.38257 -2.08196 D4 3.09287 0.00085 -0.07069 0.00618 -0.05749 3.03538 D5 -1.17556 -0.00294 -0.05705 0.05064 0.00257 -1.17299 D6 0.69914 0.00378 0.25818 0.11131 0.34777 1.04692 D7 0.13542 -0.00101 0.05984 -0.03017 0.02693 0.16236 D8 -3.02364 -0.00137 0.08719 -0.02521 0.05459 -2.96905 D9 -0.01484 0.00032 0.00113 0.00810 0.00984 -0.00500 D10 1.98566 -0.00127 0.05152 0.05559 0.12961 2.11527 D11 -2.89908 0.00337 0.11506 0.05506 0.20547 -2.69361 D12 -1.98407 0.00138 -0.05166 -0.04787 -0.12183 -2.10590 D13 0.01644 -0.00021 -0.00127 -0.00039 -0.00206 0.01438 D14 1.41488 0.00443 0.06226 -0.00091 0.07380 1.48868 D15 2.89180 -0.00310 -0.11464 -0.04856 -0.19822 2.69358 D16 -1.39088 -0.00470 -0.06426 -0.00107 -0.07845 -1.46932 D17 0.00756 -0.00006 -0.00072 -0.00159 -0.00258 0.00498 D18 2.27953 -0.00370 -0.04543 -0.03832 -0.06419 2.21534 D19 -2.03822 -0.00344 -0.02933 -0.00217 -0.03067 -2.06889 D20 0.26589 -0.00172 -0.31004 -0.08942 -0.37441 -0.10852 D21 0.19173 -0.00185 -0.22313 -0.13271 -0.33958 -0.14785 D22 -1.92051 -0.00215 -0.30170 -0.10232 -0.38354 -2.30405 D23 2.41319 -0.00215 -0.31211 -0.09431 -0.37798 2.03521 D24 -2.15970 0.00059 0.00332 0.00759 0.00783 -2.15187 D25 -2.23386 0.00046 0.09023 -0.03569 0.04265 -2.19120 D26 1.93709 0.00016 0.01167 -0.00530 -0.00130 1.93578 D27 -0.01240 0.00016 0.00126 0.00270 0.00425 -0.00814 D28 0.09611 -0.00105 0.03459 -0.02657 0.00622 0.10233 D29 -3.06513 -0.00108 0.07290 -0.01690 0.04981 -3.01532 D30 -1.93597 0.00308 0.02287 -0.06498 -0.04631 -1.98228 D31 1.18598 0.00304 0.06118 -0.05531 -0.00273 1.18326 D32 2.46283 -0.00362 -0.27070 -0.11128 -0.35788 2.10495 D33 -0.69841 -0.00366 -0.23239 -0.10162 -0.31429 -1.01270 D34 2.03912 0.00332 0.02714 -0.00013 0.02763 2.06675 D35 -2.26420 0.00315 0.03991 0.03135 0.06104 -2.20317 D36 2.14389 -0.00038 -0.00114 -0.00350 -0.00187 2.14203 D37 -0.01240 0.00016 0.00126 0.00271 0.00426 -0.00814 D38 2.19764 -0.00017 -0.09594 0.04226 -0.04221 2.15544 D39 -1.96081 0.00007 -0.00917 0.01034 0.00851 -1.95231 D40 -0.25615 0.00158 0.28964 0.07448 0.34024 0.08409 D41 -2.41245 0.00212 0.29205 0.08069 0.34637 -2.06608 D42 -0.20240 0.00179 0.19485 0.12024 0.29990 0.09750 D43 1.92233 0.00202 0.28161 0.08833 0.35061 2.27294 D44 -0.14551 0.00126 -0.05934 0.03569 -0.02029 -0.16581 D45 3.01159 0.00130 -0.08972 0.02815 -0.05497 2.95663 D46 0.23417 -0.00336 -0.03235 -0.03164 -0.06470 0.16947 D47 -2.09903 0.00026 -0.00812 -0.01622 -0.02940 -2.12843 D48 -0.25837 0.00337 0.03696 0.03185 0.06825 -0.19011 D49 2.08237 -0.00020 0.00978 0.01698 0.03085 2.11322 D50 0.88133 0.00253 0.01982 0.01981 0.04164 0.92297 D51 3.10529 -0.00177 -0.01867 0.00137 -0.01388 3.09141 D52 -0.89966 -0.00507 0.01717 -0.00562 0.01940 -0.88026 D53 -2.27655 0.00404 -0.03347 0.03613 0.00160 -2.27495 D54 -0.05259 -0.00025 -0.07195 0.01769 -0.05392 -0.10651 D55 2.22565 -0.00355 -0.03611 0.01070 -0.02064 2.20501 D56 0.00248 -0.00006 0.00070 -0.00079 0.00074 0.00322 D57 3.12212 0.00156 -0.05749 0.01799 -0.04138 3.08074 D58 -3.12194 -0.00164 0.05736 -0.01791 0.04266 -3.07928 D59 -0.00229 -0.00003 -0.00084 0.00087 0.00054 -0.00176 D60 1.97142 0.00107 -0.01037 0.01030 0.00337 1.97479 D61 -1.21117 0.00077 0.03772 -0.01253 0.02314 -1.18803 D62 3.00809 0.00032 0.00446 -0.00120 0.00007 3.00816 D63 0.84966 0.00381 -0.01663 0.00776 -0.01212 0.83754 D64 -2.02429 -0.00069 0.02456 0.00538 0.03397 -1.99032 D65 1.07631 -0.00099 0.07266 -0.01745 0.05374 1.13005 D66 -0.98762 -0.00144 0.03939 -0.00612 0.03068 -0.95694 D67 3.13714 0.00205 0.01831 0.00284 0.01848 -3.12757 D68 -0.86300 -0.00262 -0.02544 -0.01978 -0.04660 -0.90960 D69 2.29940 -0.00416 0.02932 -0.03769 -0.00634 2.29307 D70 -3.09693 0.00168 0.01606 -0.00116 0.01157 -3.08535 D71 0.06548 0.00013 0.07082 -0.01907 0.05184 0.11731 D72 0.90128 0.00496 -0.01917 0.00517 -0.02110 0.88018 D73 -2.21951 0.00342 0.03559 -0.01274 0.01917 -2.20034 D74 -1.97057 -0.00116 0.01033 -0.00909 -0.00198 -1.97255 D75 -0.86128 -0.00375 0.01836 -0.00463 0.01652 -0.84475 D76 1.20032 -0.00087 -0.04096 0.01507 -0.02411 1.17621 D77 -3.01721 -0.00037 -0.00466 0.00285 0.00112 -3.01608 D78 2.02079 0.00062 -0.02385 -0.00554 -0.03323 1.98757 D79 3.13009 -0.00197 -0.01581 -0.00109 -0.01472 3.11537 D80 -1.09150 0.00090 -0.07514 0.01862 -0.05535 -1.14686 D81 0.97416 0.00141 -0.03884 0.00640 -0.03012 0.94404 D82 0.00751 -0.00007 -0.00065 -0.00164 -0.00236 0.00515 D83 0.43411 0.00256 -0.00532 -0.00590 -0.01546 0.41865 D84 -0.63748 0.00766 -0.01220 -0.00351 -0.01977 -0.65724 D85 -2.67512 0.00239 0.03379 -0.03063 -0.00166 -2.67679 D86 1.49312 0.00333 0.00920 -0.00217 0.00633 1.49945 D87 -0.41629 -0.00276 0.00382 0.00246 0.01073 -0.40556 D88 0.01030 -0.00013 -0.00085 -0.00181 -0.00236 0.00794 D89 -1.06128 0.00497 -0.00773 0.00059 -0.00667 -1.06795 D90 -3.09893 -0.00030 0.03826 -0.02653 0.01143 -3.08750 D91 1.06932 0.00064 0.01367 0.00193 0.01943 1.08874 D92 0.65245 -0.00771 0.01052 -0.00013 0.01433 0.66678 D93 1.07905 -0.00508 0.00585 -0.00440 0.00123 1.08028 D94 0.00746 0.00002 -0.00104 -0.00200 -0.00308 0.00438 D95 -2.03019 -0.00525 0.04495 -0.02912 0.01503 -2.01516 D96 2.13806 -0.00431 0.02036 -0.00066 0.02302 2.16108 D97 2.68655 -0.00240 -0.03058 0.02743 0.00181 2.68836 D98 3.11315 0.00023 -0.03525 0.02316 -0.01128 3.10187 D99 2.04157 0.00533 -0.04214 0.02556 -0.01559 2.02597 D100 0.00392 0.00006 0.00386 -0.00156 0.00251 0.00643 D101 -2.11102 0.00099 -0.02073 0.02690 0.01051 -2.10052 D102 -1.47950 -0.00335 -0.00883 0.00034 -0.00820 -1.48770 D103 -1.05290 -0.00072 -0.01350 -0.00393 -0.02130 -1.07420 D104 -2.12449 0.00438 -0.02039 -0.00153 -0.02561 -2.15009 D105 2.12105 -0.00089 0.02561 -0.02865 -0.00750 2.11355 D106 0.00611 0.00004 0.00102 -0.00019 0.00049 0.00660 Item Value Threshold Converged? Maximum Force 0.007499 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.348530 0.001800 NO RMS Displacement 0.077121 0.001200 NO Predicted change in Energy=-4.468097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973178 -1.400812 1.362058 2 6 0 -2.014176 -0.368578 1.028856 3 6 0 -2.031502 -0.375281 -0.531316 4 6 0 -0.995161 -1.403106 -0.885237 5 8 0 -0.507471 -2.051173 0.234000 6 1 0 -3.017492 -0.631747 1.427716 7 1 0 -3.045623 -0.626889 -0.904694 8 8 0 -0.493011 -1.757711 -1.938551 9 8 0 -0.459856 -1.763403 2.407137 10 6 0 -0.405320 1.618875 0.901751 11 6 0 -1.649815 1.196977 1.566242 12 6 0 -1.665212 1.189684 -1.094781 13 6 0 -0.412273 1.613194 -0.448434 14 1 0 -1.637958 1.136980 -2.198484 15 1 0 0.426922 1.955751 -1.067368 16 1 0 0.441008 1.965200 1.508852 17 1 0 -1.611303 1.159943 2.670245 18 6 0 -2.846861 1.953602 0.991965 19 1 0 -2.723207 3.023076 1.310161 20 1 0 -3.789241 1.530240 1.400888 21 6 0 -2.852106 1.951410 -0.517148 22 1 0 -2.723627 3.020534 -0.835368 23 1 0 -3.800341 1.532998 -0.917969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503399 0.000000 3 C 2.399298 1.560282 0.000000 4 C 2.247404 2.402580 1.501894 0.000000 5 O 1.382884 2.394386 2.391023 1.382217 0.000000 6 H 2.185175 1.111301 2.208112 3.167739 3.120886 7 H 3.167357 2.206631 1.109576 2.192552 3.125288 8 O 3.354394 3.612359 2.501675 1.219578 2.192329 9 O 1.219492 2.502220 3.609911 3.355010 2.192625 10 C 3.106904 2.560183 2.945302 3.560001 3.731699 11 C 2.692218 1.694847 2.649043 3.633009 3.691924 12 C 3.636708 2.657026 1.703167 2.686157 3.689062 13 C 3.560439 2.945487 2.565697 3.103002 3.728587 14 H 4.422644 3.581056 2.285007 2.930843 4.166449 15 H 4.373660 3.969334 3.430001 3.652042 4.315332 16 H 3.653972 3.421234 3.969061 4.374898 4.319273 17 H 2.945509 2.278780 3.575398 4.426093 4.179115 18 C 3.860019 2.467234 2.899808 4.268509 4.699519 19 H 4.757739 3.476374 3.926618 5.234215 5.640533 20 H 4.064824 2.625791 3.233276 4.651642 4.995815 21 C 4.277754 2.911116 2.467201 3.851819 4.699171 22 H 5.238421 3.932521 3.478943 4.749597 5.637118 23 H 4.668899 3.255227 2.630555 4.060888 5.001631 6 7 8 9 10 6 H 0.000000 7 H 2.332585 0.000000 8 O 4.355749 2.977154 0.000000 9 O 2.963344 4.352709 4.345818 0.000000 10 C 3.487890 3.908695 4.413201 3.702562 0.000000 11 C 2.287785 3.373469 4.727786 3.299539 1.472519 12 C 3.392531 2.289455 3.282246 4.736775 2.399515 13 C 3.917507 3.487216 3.686457 4.422438 1.350216 14 H 4.263899 2.601278 3.123733 5.568832 3.370916 15 H 4.978410 4.330711 3.923651 5.166301 2.164149 16 H 4.325730 4.969983 5.159172 3.939664 1.097627 17 H 2.594494 4.246202 5.568149 3.152936 2.189196 18 C 2.627360 3.208700 5.282270 4.638602 2.466029 19 H 3.668536 4.281563 6.195469 5.407078 2.740653 20 H 2.295759 3.243746 5.729539 4.790139 3.421683 21 C 3.237676 2.614434 4.619880 5.298503 2.847914 22 H 4.306630 3.662265 5.387419 6.206814 3.218194 23 H 3.286520 2.287988 4.775854 5.751646 3.852911 11 12 13 14 15 11 C 0.000000 12 C 2.661078 0.000000 13 C 2.400764 1.472067 0.000000 14 H 3.765223 1.105296 2.189008 0.000000 15 H 3.438673 2.228145 1.097575 2.492697 0.000000 16 H 2.228229 3.437513 2.164017 4.330403 2.576276 17 H 1.105295 3.765529 3.371835 4.868856 4.330983 18 C 1.528134 2.516818 2.849183 3.508173 3.867623 19 H 2.133632 3.203815 3.228133 4.128646 4.088415 20 H 2.171532 3.294821 3.851077 4.211669 4.904017 21 C 2.520949 1.524009 2.464122 2.228080 3.324873 22 H 3.200962 2.130622 2.733620 2.566035 3.333698 23 H 3.302874 2.169770 3.421388 2.544100 4.250974 16 17 18 19 20 16 H 0.000000 17 H 2.491837 0.000000 18 C 3.328272 2.230050 0.000000 19 H 3.342281 2.560747 1.122638 0.000000 20 H 4.253923 2.547902 1.111096 1.836633 0.000000 21 C 3.866454 3.510767 1.509123 2.122296 2.175884 22 H 4.077255 4.121696 2.119593 2.145530 2.890908 23 H 4.905640 4.219756 2.175748 2.888791 2.318886 21 22 23 21 C 0.000000 22 H 1.122852 0.000000 23 H 1.111249 1.838178 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 1.501813 -1.118859 -0.191374 2 6 0 0.153318 -0.786688 -0.767074 3 6 0 0.147606 0.773560 -0.775757 4 6 0 1.487877 1.128491 -0.198363 5 8 0 2.275446 0.010684 0.003542 6 1 0 0.022314 -1.179475 -1.798358 7 1 0 -0.000854 1.152976 -1.807824 8 8 0 2.001281 2.181468 0.140792 9 8 0 2.034109 -2.164226 0.141837 10 6 0 -1.085968 -0.678079 1.470539 11 6 0 -1.159377 -1.334498 0.154470 12 6 0 -1.167647 1.326567 0.154335 13 6 0 -1.088006 0.672135 1.470525 14 1 0 -1.112407 2.430412 0.166828 15 1 0 -1.092920 1.285295 2.380844 16 1 0 -1.087434 -1.290975 2.381112 17 1 0 -1.106760 -2.438440 0.169279 18 6 0 -2.311760 -0.759000 -0.667728 19 1 0 -3.255650 -1.083746 -0.153990 20 1 0 -2.271377 -1.161232 -1.702674 21 6 0 -2.316944 0.750109 -0.663843 22 1 0 -3.260913 1.061743 -0.141728 23 1 0 -2.286163 1.157601 -1.697225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2995238 0.8495463 0.6494311 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4418320778 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=899367. SCF Done: E(RAM1) = -0.129163848475 A.U. after 13 cycles Convg = 0.5954D-08 -V/T = 0.9973 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 -0.005494393 0.010187534 0.020955214 2 6 0.016709240 0.046946050 -0.007472224 3 6 0.017770440 0.049298616 0.005719290 4 6 -0.006141079 0.010027366 -0.020794424 5 8 0.009417803 -0.008186679 0.000607593 6 1 0.001593474 -0.000368489 0.004779798 7 1 0.001148883 -0.001296280 -0.005300577 8 8 -0.000812719 -0.001467228 -0.008420604 9 8 -0.000373464 -0.001313282 0.008359144 10 6 0.006009190 0.005369306 -0.007074431 11 6 -0.024252991 -0.067678910 -0.026692665 12 6 -0.023161305 -0.068877725 0.026944426 13 6 0.005799726 0.005683316 0.007314823 14 1 -0.000216978 0.001501316 -0.002557514 15 1 0.000242741 -0.002717534 0.000020317 16 1 0.000195657 -0.002629858 -0.000021256 17 1 -0.000176215 0.001735991 0.002639332 18 6 0.011547760 0.009590055 0.012499673 19 1 -0.005955010 0.000786793 0.005661520 20 1 -0.003963229 0.000709847 0.002314770 21 6 0.010247726 0.010967781 -0.011221109 22 1 -0.006218281 0.000870453 -0.005937928 23 1 -0.003916976 0.000861563 -0.002323168 ------------------------------------------------------------------- Cartesian Forces: Max 0.068877725 RMS 0.016979873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035172014 RMS 0.005601127 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.95D-03 DEPred=-4.47D-03 R= 8.84D-01 SS= 1.41D+00 RLast= 1.35D+00 DXNew= 5.0454D+00 4.0482D+00 Trust test= 8.84D-01 RLast= 1.35D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00932 0.00970 0.00990 0.01378 Eigenvalues --- 0.01805 0.01885 0.02108 0.02478 0.02495 Eigenvalues --- 0.02735 0.02883 0.03510 0.03563 0.04137 Eigenvalues --- 0.04740 0.05152 0.05584 0.05839 0.06247 Eigenvalues --- 0.06540 0.06675 0.07339 0.07922 0.08340 Eigenvalues --- 0.08990 0.09127 0.10530 0.11004 0.14459 Eigenvalues --- 0.14886 0.15943 0.16417 0.18536 0.20002 Eigenvalues --- 0.23932 0.24995 0.25166 0.25890 0.26969 Eigenvalues --- 0.27842 0.30457 0.30752 0.31012 0.31013 Eigenvalues --- 0.31291 0.32377 0.33560 0.33610 0.33687 Eigenvalues --- 0.33749 0.36594 0.36752 0.37032 0.42804 Eigenvalues --- 0.47988 0.48042 0.59995 0.64216 0.96941 Eigenvalues --- 1.008711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.43801103D-03 EMin= 7.65746314D-03 Quartic linear search produced a step of -0.25278. Iteration 1 RMS(Cart)= 0.01642180 RMS(Int)= 0.00281639 Iteration 2 RMS(Cart)= 0.00045498 RMS(Int)= 0.00278952 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00278952 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278952 Iteration 1 RMS(Cart)= 0.00018941 RMS(Int)= 0.00012241 Iteration 2 RMS(Cart)= 0.00008961 RMS(Int)= 0.00013681 Iteration 3 RMS(Cart)= 0.00004240 RMS(Int)= 0.00015195 Iteration 4 RMS(Cart)= 0.00002007 RMS(Int)= 0.00016044 Iteration 5 RMS(Cart)= 0.00000950 RMS(Int)= 0.00016471 Iteration 6 RMS(Cart)= 0.00000450 RMS(Int)= 0.00016678 Iteration 7 RMS(Cart)= 0.00000213 RMS(Int)= 0.00016777 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00016824 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00016846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84101 -0.00118 -0.00167 -0.00801 -0.01250 2.82852 R2 2.61327 0.01567 0.00911 0.01648 0.03359 2.64687 R3 2.30451 0.00740 -0.00045 0.00427 0.00382 2.30833 R4 2.94851 0.00271 -0.02338 0.00867 -0.03015 2.91836 R5 2.10006 0.00905 0.00877 -0.01119 -0.00013 2.09993 R6 3.20280 -0.03446 0.00000 0.00000 0.00000 3.20280 R7 4.66240 -0.00972 0.01354 -0.00055 0.01409 4.67649 R8 2.83817 -0.00116 -0.00137 -0.00816 -0.01171 2.82646 R9 2.09680 0.00948 0.00839 -0.01035 0.00021 2.09701 R10 3.21852 -0.03517 0.00000 0.00000 0.00001 3.21852 R11 4.66233 -0.00965 0.01311 -0.00076 0.01383 4.67616 R12 2.61201 0.01639 0.00963 0.01734 0.03540 2.64741 R13 2.30467 0.00736 -0.00049 0.00430 0.00380 2.30847 R14 4.32329 -0.01346 -0.01819 0.01433 -0.00490 4.31839 R15 4.96499 0.00214 -0.02372 0.03521 0.00766 4.97265 R16 4.32644 -0.01339 -0.01845 0.01467 -0.00505 4.32139 R17 4.94056 0.00252 -0.02448 0.03577 0.00802 4.94858 R18 2.78266 0.00458 0.00180 0.00116 0.00219 2.78485 R19 2.55154 -0.01029 -0.00370 -0.00303 -0.00836 2.54318 R20 2.07421 -0.00069 -0.00031 -0.00057 -0.00088 2.07333 R21 2.08870 0.00257 0.00037 0.00036 0.00073 2.08944 R22 2.88775 0.00382 0.00740 -0.01396 -0.00580 2.88196 R23 2.78180 0.00470 0.00187 0.00121 0.00240 2.78420 R24 2.08871 0.00248 0.00028 0.00048 0.00076 2.08947 R25 2.87996 0.00505 0.00761 -0.01137 -0.00245 2.87751 R26 2.07412 -0.00067 -0.00030 -0.00057 -0.00087 2.07325 R27 2.12148 0.00170 -0.00072 0.00162 0.00090 2.12238 R28 2.09967 0.00394 0.00227 0.00085 0.00312 2.10279 R29 2.85183 0.00847 0.00623 0.01171 0.02493 2.87676 R30 2.12188 0.00180 -0.00086 0.00181 0.00095 2.12283 R31 2.09996 0.00386 0.00244 0.00046 0.00290 2.10286 A1 1.95551 -0.00428 -0.01076 -0.00125 -0.02068 1.93483 A2 2.32615 -0.00195 0.00574 -0.00955 0.00043 2.32658 A3 2.00146 0.00624 0.00499 0.01098 0.02024 2.02170 A4 1.79913 0.00443 0.00922 0.00383 0.02030 1.81943 A5 1.96384 0.00160 -0.03095 0.02315 -0.01511 1.94873 A6 2.65353 -0.00783 0.03506 -0.04961 -0.00608 2.64745 A7 1.92607 -0.00520 -0.00493 0.00766 0.00244 1.92851 A8 1.55614 0.00051 0.00277 -0.00026 0.00526 1.56140 A9 1.80381 0.00435 0.00780 0.00501 0.01809 1.82190 A10 1.92581 -0.00510 -0.00340 0.00765 0.00437 1.93018 A11 1.56470 0.00068 0.00356 0.00091 0.00658 1.57127 A12 1.97815 0.00128 -0.02818 0.01782 -0.01690 1.96125 A13 2.63879 -0.00769 0.03298 -0.04624 -0.00478 2.63401 A14 1.95359 -0.00440 -0.01019 -0.00187 -0.01980 1.93379 A15 2.32762 -0.00200 0.00564 -0.00952 -0.00009 2.32753 A16 2.00176 0.00642 0.00457 0.01172 0.02009 2.02185 A17 1.89780 0.00027 0.00488 0.00124 0.00888 1.90668 A18 0.78514 -0.00989 0.00900 -0.00801 0.00215 0.78729 A19 0.79111 -0.01024 0.00905 -0.00800 0.00226 0.79337 A20 2.03275 -0.00136 -0.00074 -0.00366 -0.00494 2.02781 A21 2.08571 0.00037 -0.00046 -0.00025 -0.00038 2.08533 A22 2.16324 0.00112 0.00155 0.00387 0.00580 2.16904 A23 2.35596 -0.00054 0.00311 -0.00391 -0.00134 2.35462 A24 1.62535 -0.00203 0.00756 -0.01229 -0.00391 1.62144 A25 2.01627 0.00005 -0.00294 0.00024 -0.00328 2.01299 A26 1.92900 0.00193 0.00025 0.00851 0.01164 1.94063 A27 2.00341 -0.00428 -0.00415 -0.00461 -0.01074 1.99268 A28 2.35323 -0.00029 0.00339 -0.00425 -0.00113 2.35210 A29 1.63077 -0.00213 0.00771 -0.01259 -0.00429 1.62648 A30 2.01659 0.00009 -0.00298 0.00100 -0.00251 2.01408 A31 1.93120 0.00170 -0.00032 0.00825 0.01042 1.94162 A32 2.00591 -0.00404 -0.00360 -0.00410 -0.00935 1.99656 A33 2.03159 -0.00123 -0.00054 -0.00364 -0.00464 2.02695 A34 2.16355 0.00106 0.00151 0.00384 0.00568 2.16923 A35 2.08629 0.00030 -0.00057 -0.00019 -0.00046 2.08583 A36 0.74363 -0.00917 -0.00330 -0.00068 -0.00429 0.73934 A37 2.59678 -0.00362 -0.00392 0.01401 0.01006 2.60684 A38 1.49284 0.00358 -0.00026 -0.00321 -0.00241 1.49043 A39 1.58555 -0.00049 -0.00298 0.00021 -0.00543 1.58013 A40 2.68499 -0.00147 -0.00581 -0.01003 -0.01480 2.67019 A41 1.05749 0.00166 -0.00340 0.00179 -0.00158 1.05591 A42 1.73574 -0.00204 -0.00302 0.00101 -0.00424 1.73150 A43 1.85343 0.00560 -0.00043 0.01537 0.01567 1.86910 A44 1.91497 -0.00141 -0.00323 0.00704 0.00388 1.91886 A45 1.95822 -0.00432 -0.00322 -0.00392 -0.00975 1.94847 A46 1.93060 -0.00254 -0.00329 -0.01775 -0.02130 1.90930 A47 1.86001 0.00353 0.00906 0.01099 0.02074 1.88075 A48 1.94393 -0.00049 0.00115 -0.01099 -0.00846 1.93547 A49 0.74872 -0.00939 -0.00319 -0.00045 -0.00402 0.74470 A50 1.57675 -0.00070 -0.00337 -0.00085 -0.00641 1.57034 A51 2.60263 -0.00358 -0.00296 0.01361 0.01057 2.61319 A52 1.49739 0.00369 -0.00079 -0.00237 -0.00223 1.49516 A53 1.72129 -0.00211 -0.00381 0.00072 -0.00477 1.71652 A54 2.70323 -0.00150 -0.00563 -0.01010 -0.01492 2.68832 A55 1.06106 0.00171 -0.00378 0.00226 -0.00152 1.05954 A56 1.95739 -0.00482 -0.00313 -0.00442 -0.00973 1.94766 A57 1.85394 0.00583 0.00035 0.01428 0.01535 1.86929 A58 1.91734 -0.00132 -0.00377 0.00716 0.00335 1.92069 A59 1.85628 0.00363 0.00976 0.01119 0.02136 1.87764 A60 1.94357 -0.00029 0.00077 -0.01012 -0.00806 1.93552 A61 1.93256 -0.00265 -0.00386 -0.01743 -0.02145 1.91111 D1 -0.09350 0.00104 0.00574 0.01883 0.02418 -0.06932 D2 1.98131 -0.00170 -0.00944 0.04169 0.03164 2.01296 D3 -2.08196 -0.00124 -0.09671 0.06524 -0.02586 -2.10782 D4 3.03538 0.00206 0.01453 0.03790 0.05089 3.08628 D5 -1.17299 -0.00068 -0.00065 0.06076 0.05835 -1.11464 D6 1.04692 -0.00022 -0.08791 0.08431 0.00086 1.04777 D7 0.16236 -0.00216 -0.00681 -0.03662 -0.04266 0.11969 D8 -2.96905 -0.00293 -0.01380 -0.05176 -0.06417 -3.03322 D9 -0.00500 0.00019 -0.00249 0.00424 0.00181 -0.00320 D10 2.11527 0.00165 -0.03276 0.03203 -0.00536 2.10991 D11 -2.69361 0.00647 -0.05194 0.05371 -0.00555 -2.69916 D12 -2.10590 -0.00166 0.03080 -0.02880 0.00677 -2.09913 D13 0.01438 -0.00020 0.00052 -0.00101 -0.00040 0.01398 D14 1.48868 0.00462 -0.01866 0.02067 -0.00059 1.48809 D15 2.69358 -0.00632 0.05011 -0.04987 0.00766 2.70124 D16 -1.46932 -0.00486 0.01983 -0.02207 0.00049 -1.46883 D17 0.00498 -0.00004 0.00065 -0.00040 0.00030 0.00528 D18 2.21534 -0.00581 0.01623 -0.02936 -0.01583 2.19951 D19 -2.06889 -0.00263 0.00775 -0.00601 0.00168 -2.06722 D20 -0.10852 0.00425 0.09464 -0.03169 0.05822 -0.05030 D21 -0.14785 0.00139 0.08584 -0.07962 0.00305 -0.14480 D22 -2.30405 0.00361 0.09695 -0.04886 0.04425 -2.25980 D23 2.03521 0.00411 0.09555 -0.03787 0.05226 2.08747 D24 -2.15187 0.00024 -0.00198 0.00687 0.00552 -2.14635 D25 -2.19120 -0.00262 -0.01078 -0.04107 -0.04965 -2.24086 D26 1.93578 -0.00040 0.00033 -0.01031 -0.00845 1.92733 D27 -0.00814 0.00011 -0.00108 0.00069 -0.00045 -0.00859 D28 0.10233 -0.00147 -0.00157 -0.02645 -0.02753 0.07480 D29 -3.01532 -0.00230 -0.01259 -0.04521 -0.05656 -3.07188 D30 -1.98228 0.00128 0.01171 -0.04801 -0.03526 -2.01754 D31 1.18326 0.00045 0.00069 -0.06677 -0.06428 1.11897 D32 2.10495 0.00088 0.09047 -0.06457 0.02113 2.12608 D33 -1.01270 0.00005 0.07945 -0.08333 -0.00790 -1.02059 D34 2.06675 0.00317 -0.00698 0.00858 0.00141 2.06816 D35 -2.20317 0.00607 -0.01543 0.03079 0.01639 -2.18678 D36 2.14203 -0.00028 0.00047 -0.00510 -0.00524 2.13678 D37 -0.00814 0.00011 -0.00108 0.00069 -0.00045 -0.00859 D38 2.15544 0.00282 0.01067 0.03963 0.04821 2.20364 D39 -1.95231 0.00043 -0.00215 0.01072 0.00707 -1.94524 D40 0.08409 -0.00428 -0.08601 0.02580 -0.05566 0.02842 D41 -2.06608 -0.00389 -0.08756 0.03159 -0.05087 -2.11695 D42 0.09750 -0.00118 -0.07581 0.07053 -0.00221 0.09529 D43 2.27294 -0.00356 -0.08863 0.04163 -0.04335 2.22959 D44 -0.16581 0.00234 0.00513 0.03976 0.04394 -0.12187 D45 2.95663 0.00291 0.01390 0.05449 0.06720 3.02383 D46 0.16947 -0.00227 0.01636 -0.03018 -0.01371 0.15576 D47 -2.12843 0.00099 0.00743 -0.00978 -0.00149 -2.12992 D48 -0.19011 0.00207 -0.01725 0.03113 0.01403 -0.17608 D49 2.11322 -0.00103 -0.00780 0.01119 0.00273 2.11595 D50 0.92297 0.00268 -0.01053 0.02413 0.01314 0.93611 D51 3.09141 -0.00178 0.00351 -0.00368 -0.00087 3.09054 D52 -0.88026 -0.00606 -0.00490 -0.00175 -0.00811 -0.88837 D53 -2.27495 0.00506 -0.00040 0.02351 0.02321 -2.25174 D54 -0.10651 0.00061 0.01363 -0.00430 0.00921 -0.09730 D55 2.20501 -0.00367 0.00522 -0.00237 0.00196 2.20697 D56 0.00322 0.00003 -0.00019 0.00026 -0.00009 0.00313 D57 3.08074 0.00251 0.01046 0.00051 0.01147 3.09221 D58 -3.07928 -0.00244 -0.01078 0.00107 -0.01046 -3.08974 D59 -0.00176 0.00004 -0.00014 0.00133 0.00110 -0.00066 D60 1.97479 0.00054 -0.00085 0.00678 0.00519 1.97998 D61 -1.18803 -0.00117 -0.00585 -0.01868 -0.02392 -1.21195 D62 3.00816 -0.00062 -0.00002 -0.01019 -0.00968 2.99848 D63 0.83754 0.00415 0.00306 0.00163 0.00527 0.84280 D64 -1.99032 -0.00153 -0.00859 0.01111 0.00168 -1.98864 D65 1.13005 -0.00323 -0.01359 -0.01435 -0.02743 1.10261 D66 -0.95694 -0.00268 -0.00775 -0.00586 -0.01320 -0.97014 D67 -3.12757 0.00208 -0.00467 0.00596 0.00175 -3.12582 D68 -0.90960 -0.00250 0.01178 -0.02376 -0.01164 -0.92124 D69 2.29307 -0.00490 0.00160 -0.02417 -0.02287 2.27020 D70 -3.08535 0.00178 -0.00293 0.00396 0.00171 -3.08364 D71 0.11731 -0.00062 -0.01310 0.00355 -0.00951 0.10780 D72 0.88018 0.00590 0.00533 0.00075 0.00741 0.88759 D73 -2.20034 0.00350 -0.00484 0.00034 -0.00381 -2.20416 D74 -1.97255 -0.00059 0.00050 -0.00513 -0.00394 -1.97650 D75 -0.84475 -0.00417 -0.00418 -0.00093 -0.00556 -0.85031 D76 1.17621 0.00113 0.00609 0.01865 0.02414 1.20034 D77 -3.01608 0.00064 -0.00028 0.01005 0.00928 -3.00680 D78 1.98757 0.00145 0.00840 -0.01085 -0.00165 1.98592 D79 3.11537 -0.00214 0.00372 -0.00665 -0.00326 3.11211 D80 -1.14686 0.00316 0.01399 0.01292 0.02643 -1.12042 D81 0.94404 0.00267 0.00761 0.00433 0.01158 0.95562 D82 0.00515 -0.00005 0.00060 -0.00042 0.00021 0.00536 D83 0.41865 0.00256 0.00391 -0.00612 -0.00140 0.41725 D84 -0.65724 0.00916 0.00500 -0.00159 0.00419 -0.65305 D85 -2.67679 0.00254 0.00042 -0.02304 -0.02188 -2.69866 D86 1.49945 0.00365 -0.00160 -0.00306 -0.00444 1.49501 D87 -0.40556 -0.00265 -0.00271 0.00527 0.00172 -0.40384 D88 0.00794 -0.00004 0.00060 -0.00043 0.00011 0.00805 D89 -1.06795 0.00656 0.00169 0.00410 0.00570 -1.06225 D90 -3.08750 -0.00006 -0.00289 -0.01736 -0.02037 -3.10786 D91 1.08874 0.00105 -0.00491 0.00263 -0.00293 1.08582 D92 0.66678 -0.00913 -0.00362 0.00087 -0.00350 0.66327 D93 1.08028 -0.00651 -0.00031 -0.00483 -0.00511 1.07517 D94 0.00438 0.00009 0.00078 -0.00030 0.00048 0.00486 D95 -2.01516 -0.00654 -0.00380 -0.02176 -0.02559 -2.04075 D96 2.16108 -0.00543 -0.00582 -0.00177 -0.00815 2.15293 D97 2.68836 -0.00257 -0.00046 0.02385 0.02264 2.71101 D98 3.10187 0.00004 0.00285 0.01815 0.02103 3.12290 D99 2.02597 0.00664 0.00394 0.02268 0.02662 2.05260 D100 0.00643 0.00002 -0.00063 0.00122 0.00056 0.00698 D101 -2.10052 0.00113 -0.00266 0.02121 0.01799 -2.08252 D102 -1.48770 -0.00372 0.00207 0.00277 0.00473 -1.48297 D103 -1.07420 -0.00111 0.00538 -0.00293 0.00312 -1.07108 D104 -2.15009 0.00550 0.00647 0.00161 0.00871 -2.14138 D105 2.11355 -0.00113 0.00190 -0.01985 -0.01735 2.09619 D106 0.00660 -0.00002 -0.00012 0.00014 0.00008 0.00669 Item Value Threshold Converged? Maximum Force 0.014382 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.093892 0.001800 NO RMS Displacement 0.016376 0.001200 NO Predicted change in Energy=-3.292061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969909 -1.392465 1.380771 2 6 0 -2.000281 -0.368263 1.020613 3 6 0 -2.018017 -0.373747 -0.523605 4 6 0 -0.994265 -1.395904 -0.903399 5 8 0 -0.477948 -2.029458 0.234444 6 1 0 -3.001490 -0.635054 1.422166 7 1 0 -3.029791 -0.628711 -0.901385 8 8 0 -0.542697 -1.773079 -1.973963 9 8 0 -0.503057 -1.773523 2.443286 10 6 0 -0.396430 1.620969 0.899738 11 6 0 -1.646007 1.199726 1.557651 12 6 0 -1.660133 1.193053 -1.087383 13 6 0 -0.402827 1.615620 -0.446028 14 1 0 -1.634216 1.138090 -2.191411 15 1 0 0.437477 1.945705 -1.069404 16 1 0 0.450108 1.955469 1.512307 17 1 0 -1.609444 1.160875 2.662045 18 6 0 -2.845776 1.957409 0.998817 19 1 0 -2.751379 3.023164 1.340345 20 1 0 -3.788872 1.523242 1.399167 21 6 0 -2.850937 1.956377 -0.523488 22 1 0 -2.751291 3.022277 -0.863861 23 1 0 -3.799622 1.527991 -0.916901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496787 0.000000 3 C 2.400618 1.544330 0.000000 4 C 2.284303 2.402069 1.495699 0.000000 5 O 1.400661 2.386446 2.384917 1.400950 0.000000 6 H 2.168573 1.111234 2.195798 3.164822 3.118222 7 H 3.167754 2.195859 1.109689 2.175306 3.124756 8 O 3.403178 3.614630 2.497646 1.221590 2.224181 9 O 1.221513 2.498086 3.613436 3.403555 2.223762 10 C 3.105005 2.558123 2.938425 3.565141 3.711452 11 C 2.684744 1.694848 2.635495 3.635771 3.680063 12 C 3.640481 2.645195 1.703170 2.679539 3.678228 13 C 3.564738 2.939165 2.563677 3.102945 3.708811 14 H 4.427810 3.566540 2.283535 2.913698 4.153924 15 H 4.373497 3.957940 3.421579 3.639202 4.282516 16 H 3.639013 3.412609 3.957502 4.376477 4.286474 17 H 2.927493 2.277129 3.559546 4.430345 4.165543 18 C 3.858293 2.474690 2.904694 4.276825 4.699572 19 H 4.761623 3.488288 3.943493 5.258327 5.649822 20 H 4.055642 2.630618 3.229790 4.651134 4.994043 21 C 4.287099 2.917502 2.474517 3.850890 4.700257 22 H 5.263235 3.951078 3.490909 4.754895 5.647511 23 H 4.670721 3.253823 2.635414 4.052082 5.001455 6 7 8 9 10 6 H 0.000000 7 H 2.323732 0.000000 8 O 4.344475 2.940347 0.000000 9 O 2.929329 4.345319 4.417427 0.000000 10 C 3.485528 3.903804 4.449620 3.730481 0.000000 11 C 2.285193 3.362275 4.746279 3.306190 1.473681 12 C 3.382166 2.286783 3.291296 4.754474 2.393472 13 C 3.912638 3.485012 3.719870 4.454714 1.345792 14 H 4.251049 2.594876 3.116665 5.589046 3.364594 15 H 4.969380 4.321781 3.950737 5.201563 2.162956 16 H 4.316534 4.961208 5.200174 3.959877 1.097159 17 H 2.588524 4.232970 5.589151 3.143667 2.188336 18 C 2.631413 3.214443 5.296994 4.636235 2.474328 19 H 3.667671 4.294072 6.234329 5.411066 2.775980 20 H 2.297550 3.240315 5.725503 4.770264 3.430399 21 C 3.244033 2.618678 4.619599 5.312857 2.857040 22 H 4.320253 3.661787 5.394966 6.244315 3.258729 23 H 3.284358 2.290031 4.756260 5.749625 3.858826 11 12 13 14 15 11 C 0.000000 12 C 2.645080 0.000000 13 C 2.394409 1.473337 0.000000 14 H 3.749588 1.105699 2.188771 0.000000 15 H 3.434939 2.228627 1.097116 2.490593 0.000000 16 H 2.228654 3.434062 2.162884 4.327822 2.581760 17 H 1.105682 3.749909 3.364942 4.853573 4.327766 18 C 1.525066 2.518377 2.858741 3.509519 3.880390 19 H 2.143361 3.230168 3.269251 4.156303 4.139639 20 H 2.172936 3.289906 3.857276 4.205132 4.912672 21 C 2.521016 1.522713 2.472925 2.220805 3.333438 22 H 3.225998 2.141646 2.769215 2.561329 3.371868 23 H 3.296851 2.172247 3.430396 2.542712 4.260370 16 17 18 19 20 16 H 0.000000 17 H 2.488982 0.000000 18 C 3.335645 2.220205 0.000000 19 H 3.379210 2.553239 1.123114 0.000000 20 H 4.262460 2.544814 1.112749 1.824725 0.000000 21 C 3.878319 3.510235 1.522315 2.149842 2.182643 22 H 4.127130 4.147366 2.147659 2.204206 2.906024 23 H 4.913654 4.211949 2.182705 2.903363 2.316098 21 22 23 21 C 0.000000 22 H 1.123354 0.000000 23 H 1.112786 1.826117 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 1.498272 -1.137271 -0.179815 2 6 0 0.163582 -0.777309 -0.753747 3 6 0 0.156659 0.766992 -0.760180 4 6 0 1.484391 1.146982 -0.185853 5 8 0 2.268305 0.010015 0.049611 6 1 0 0.041197 -1.171242 -1.785581 7 1 0 0.016629 1.152352 -1.791344 8 8 0 1.998437 2.217145 0.101879 9 8 0 2.029101 -2.200175 0.103996 10 6 0 -1.088856 -0.678255 1.474611 11 6 0 -1.159082 -1.326107 0.152835 12 6 0 -1.167434 1.318955 0.157916 13 6 0 -1.090998 0.667532 1.477206 14 1 0 -1.110663 2.423127 0.170217 15 1 0 -1.087878 1.283848 2.384846 16 1 0 -1.083174 -1.297903 2.380018 17 1 0 -1.105552 -2.430439 0.163739 18 6 0 -2.309847 -0.764826 -0.675735 19 1 0 -3.263266 -1.113475 -0.195297 20 1 0 -2.255246 -1.156868 -1.715703 21 6 0 -2.316160 0.757461 -0.669012 22 1 0 -3.270164 1.090654 -0.178316 23 1 0 -2.271794 1.159149 -1.705820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826164 0.8517719 0.6459708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8465665151 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=899367. SCF Done: E(RAM1) = -0.133318473365 A.U. after 13 cycles Convg = 0.2753D-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 0.002317343 0.000300984 0.005299996 2 6 0.012828478 0.050603662 0.000725176 3 6 0.014300273 0.051976277 -0.002446027 4 6 0.002164074 -0.000149311 -0.005162546 5 8 0.002769255 0.002221758 -0.000081336 6 1 0.000036291 0.000080676 0.004960561 7 1 -0.000339519 -0.000735494 -0.005245346 8 8 -0.001305156 -0.000489638 0.002731755 9 8 -0.001104242 -0.000342792 -0.002553535 10 6 0.004731360 0.005235944 -0.001486260 11 6 -0.022887555 -0.065959811 -0.022916609 12 6 -0.022558801 -0.066725330 0.024047052 13 6 0.004438400 0.005396662 0.001557815 14 1 0.000148599 0.001270006 -0.002743836 15 1 0.000342356 -0.002287128 -0.000100989 16 1 0.000320129 -0.002245285 0.000094039 17 1 0.000273111 0.001417953 0.002973000 18 6 0.009128345 0.009902520 0.002861959 19 1 -0.004014586 -0.000260462 0.002840036 20 1 -0.002998210 0.000010174 0.001710212 21 6 0.008599326 0.010932162 -0.002264730 22 1 -0.004229093 -0.000278902 -0.003071560 23 1 -0.002960177 0.000125376 -0.001728826 ------------------------------------------------------------------- Cartesian Forces: Max 0.066725330 RMS 0.015844306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032899377 RMS 0.004751358 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.15D-03 DEPred=-3.29D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D+00 8.1388D-01 Trust test= 1.26D+00 RLast= 2.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00756 0.00933 0.00981 0.01055 0.01366 Eigenvalues --- 0.01664 0.01839 0.02104 0.02448 0.02524 Eigenvalues --- 0.02746 0.02893 0.03525 0.03570 0.04140 Eigenvalues --- 0.04792 0.05251 0.05254 0.05865 0.06270 Eigenvalues --- 0.06345 0.06564 0.07232 0.08074 0.08365 Eigenvalues --- 0.09014 0.09153 0.10474 0.10894 0.14457 Eigenvalues --- 0.14694 0.15498 0.15962 0.16859 0.18615 Eigenvalues --- 0.23950 0.24998 0.25498 0.26215 0.26638 Eigenvalues --- 0.27880 0.29464 0.30842 0.30939 0.31012 Eigenvalues --- 0.31014 0.31624 0.33361 0.33562 0.33687 Eigenvalues --- 0.33692 0.36554 0.36727 0.38481 0.42879 Eigenvalues --- 0.47964 0.52279 0.58384 0.64146 0.96942 Eigenvalues --- 1.048821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.25742544D-03 EMin= 7.55975132D-03 Quartic linear search produced a step of 0.51926. Iteration 1 RMS(Cart)= 0.02041210 RMS(Int)= 0.00081670 Iteration 2 RMS(Cart)= 0.00068590 RMS(Int)= 0.00038800 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00038800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038800 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00002061 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00002177 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002235 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82852 0.00152 -0.00649 0.00551 -0.00102 2.82750 R2 2.64687 0.00072 0.01744 -0.00950 0.00825 2.65512 R3 2.30833 -0.00254 0.00198 -0.00469 -0.00270 2.30562 R4 2.91836 -0.00425 -0.01565 -0.01651 -0.03324 2.88512 R5 2.09993 0.01078 -0.00007 0.00606 0.00643 2.10636 R6 3.20280 -0.03229 0.00000 0.00000 0.00000 3.20280 R7 4.67649 -0.00957 0.00732 0.01947 0.02676 4.70324 R8 2.82646 0.00161 -0.00608 0.00591 -0.00030 2.82616 R9 2.09701 0.01108 0.00011 0.00642 0.00697 2.10398 R10 3.21852 -0.03290 0.00000 0.00000 0.00000 3.21852 R11 4.67616 -0.00942 0.00718 0.02099 0.02816 4.70432 R12 2.64741 0.00063 0.01838 -0.00976 0.00887 2.65628 R13 2.30847 -0.00273 0.00197 -0.00497 -0.00300 2.30547 R14 4.31839 -0.01358 -0.00254 -0.01781 -0.02052 4.29787 R15 4.97265 0.00027 0.00398 0.02037 0.02388 4.99653 R16 4.32139 -0.01358 -0.00262 -0.01753 -0.02035 4.30105 R17 4.94858 0.00069 0.00416 0.02017 0.02388 4.97247 R18 2.78485 0.00294 0.00114 0.01100 0.01209 2.79694 R19 2.54318 -0.00613 -0.00434 -0.00084 -0.00528 2.53789 R20 2.07333 -0.00039 -0.00046 -0.00182 -0.00228 2.07105 R21 2.08944 0.00293 0.00038 0.00876 0.00914 2.09857 R22 2.88196 0.00558 -0.00301 -0.00620 -0.00893 2.87303 R23 2.78420 0.00303 0.00125 0.01087 0.01208 2.79628 R24 2.08947 0.00268 0.00040 0.00791 0.00830 2.09777 R25 2.87751 0.00605 -0.00127 -0.00533 -0.00628 2.87123 R26 2.07325 -0.00037 -0.00045 -0.00177 -0.00222 2.07103 R27 2.12238 0.00028 0.00047 -0.00144 -0.00097 2.12141 R28 2.10279 0.00315 0.00162 0.01003 0.01165 2.11444 R29 2.87676 0.00401 0.01294 0.00846 0.02223 2.89899 R30 2.12283 0.00029 0.00049 -0.00153 -0.00104 2.12179 R31 2.10286 0.00309 0.00151 0.00985 0.01136 2.11422 A1 1.93483 -0.00116 -0.01074 0.00780 -0.00455 1.93028 A2 2.32658 0.00154 0.00022 0.00308 0.00394 2.33052 A3 2.02170 -0.00039 0.01051 -0.01049 0.00065 2.02235 A4 1.81943 0.00099 0.01054 -0.00136 0.00908 1.82851 A5 1.94873 0.00095 -0.00785 0.01143 0.00281 1.95153 A6 2.64745 -0.00362 -0.00316 -0.02102 -0.02416 2.62329 A7 1.92851 -0.00369 0.00127 0.01932 0.02059 1.94910 A8 1.56140 0.00091 0.00273 0.00306 0.00593 1.56734 A9 1.82190 0.00101 0.00939 -0.00126 0.00795 1.82984 A10 1.93018 -0.00369 0.00227 0.01949 0.02186 1.95204 A11 1.57127 0.00084 0.00341 0.00232 0.00591 1.57718 A12 1.96125 0.00068 -0.00878 0.00831 -0.00119 1.96006 A13 2.63401 -0.00338 -0.00248 -0.01694 -0.01936 2.61465 A14 1.93379 -0.00117 -0.01028 0.00792 -0.00410 1.92969 A15 2.32753 0.00157 -0.00005 0.00315 0.00383 2.33137 A16 2.02185 -0.00040 0.01043 -0.01094 0.00022 2.02208 A17 1.90668 0.00058 0.00461 -0.00339 -0.00062 1.90606 A18 0.78729 -0.00851 0.00111 0.00876 0.00993 0.79721 A19 0.79337 -0.00880 0.00118 0.00866 0.00990 0.80328 A20 2.02781 -0.00180 -0.00256 -0.00456 -0.00702 2.02079 A21 2.08533 0.00061 -0.00020 -0.00082 -0.00135 2.08398 A22 2.16904 0.00129 0.00301 0.00662 0.00930 2.17834 A23 2.35462 0.00034 -0.00070 0.00402 0.00285 2.35747 A24 1.62144 -0.00173 -0.00203 -0.00405 -0.00583 1.61561 A25 2.01299 -0.00066 -0.00170 -0.00641 -0.00821 2.00479 A26 1.94063 0.00154 0.00604 -0.00028 0.00585 1.94648 A27 1.99268 -0.00301 -0.00557 -0.00509 -0.01081 1.98187 A28 2.35210 0.00055 -0.00059 0.00495 0.00395 2.35605 A29 1.62648 -0.00191 -0.00223 -0.00514 -0.00713 1.61935 A30 2.01408 -0.00061 -0.00130 -0.00551 -0.00691 2.00717 A31 1.94162 0.00141 0.00541 -0.00041 0.00507 1.94668 A32 1.99656 -0.00298 -0.00486 -0.00554 -0.01051 1.98605 A33 2.02695 -0.00155 -0.00241 -0.00383 -0.00614 2.02080 A34 2.16923 0.00118 0.00295 0.00640 0.00898 2.17821 A35 2.08583 0.00048 -0.00024 -0.00114 -0.00175 2.08408 A36 0.73934 -0.00835 -0.00223 -0.00585 -0.00815 0.73120 A37 2.60684 -0.00319 0.00522 0.01434 0.01848 2.62532 A38 1.49043 0.00349 -0.00125 -0.00197 -0.00314 1.48729 A39 1.58013 -0.00087 -0.00282 -0.00257 -0.00555 1.57458 A40 2.67019 -0.00110 -0.00769 -0.01973 -0.02758 2.64261 A41 1.05591 0.00103 -0.00082 -0.00138 -0.00198 1.05392 A42 1.73150 -0.00158 -0.00220 0.00510 0.00276 1.73426 A43 1.86910 0.00513 0.00814 0.02178 0.03014 1.89923 A44 1.91886 -0.00210 0.00202 -0.00221 -0.00044 1.91842 A45 1.94847 -0.00359 -0.00506 -0.00235 -0.00759 1.94089 A46 1.90930 -0.00187 -0.01106 -0.02447 -0.03482 1.87448 A47 1.88075 0.00269 0.01077 0.01601 0.02550 1.90625 A48 1.93547 0.00001 -0.00439 -0.00804 -0.01230 1.92317 A49 0.74470 -0.00859 -0.00209 -0.00622 -0.00836 0.73635 A50 1.57034 -0.00088 -0.00333 -0.00280 -0.00630 1.56404 A51 2.61319 -0.00325 0.00549 0.01470 0.01908 2.63227 A52 1.49516 0.00355 -0.00116 -0.00197 -0.00304 1.49212 A53 1.71652 -0.00153 -0.00247 0.00500 0.00238 1.71890 A54 2.68832 -0.00117 -0.00775 -0.02096 -0.02890 2.65942 A55 1.05954 0.00106 -0.00079 -0.00164 -0.00222 1.05731 A56 1.94766 -0.00394 -0.00505 -0.00377 -0.00900 1.93867 A57 1.86929 0.00533 0.00797 0.02214 0.03037 1.89966 A58 1.92069 -0.00205 0.00174 -0.00176 -0.00026 1.92043 A59 1.87764 0.00270 0.01109 0.01737 0.02713 1.90477 A60 1.93552 0.00018 -0.00418 -0.00733 -0.01139 1.92412 A61 1.91111 -0.00193 -0.01114 -0.02589 -0.03628 1.87483 D1 -0.06932 0.00090 0.01256 0.03893 0.05164 -0.01768 D2 2.01296 -0.00242 0.01643 0.06702 0.08341 2.09637 D3 -2.10782 0.00093 -0.01343 0.06019 0.04705 -2.06077 D4 3.08628 0.00108 0.02643 0.00193 0.02838 3.11466 D5 -1.11464 -0.00224 0.03030 0.03002 0.06016 -1.05448 D6 1.04777 0.00111 0.00044 0.02318 0.02379 1.07157 D7 0.11969 -0.00173 -0.02215 -0.07037 -0.09242 0.02728 D8 -3.03322 -0.00185 -0.03332 -0.04036 -0.07364 -3.10686 D9 -0.00320 0.00021 0.00094 0.00427 0.00524 0.00205 D10 2.10991 -0.00032 -0.00278 0.02366 0.02059 2.13050 D11 -2.69916 0.00310 -0.00288 0.02328 0.01997 -2.67918 D12 -2.09913 0.00039 0.00351 -0.01831 -0.01447 -2.11360 D13 0.01398 -0.00014 -0.00021 0.00108 0.00088 0.01485 D14 1.48809 0.00328 -0.00031 0.00070 0.00026 1.48835 D15 2.70124 -0.00293 0.00398 -0.01897 -0.01451 2.68673 D16 -1.46883 -0.00346 0.00025 0.00043 0.00084 -1.46799 D17 0.00528 -0.00004 0.00016 0.00005 0.00022 0.00550 D18 2.19951 -0.00313 -0.00822 -0.02087 -0.02888 2.17063 D19 -2.06722 -0.00362 0.00087 -0.00370 -0.00273 -2.06995 D20 -0.05030 -0.00048 0.03023 -0.02267 0.00729 -0.04301 D21 -0.14480 0.00024 0.00158 -0.07056 -0.06979 -0.21459 D22 -2.25980 0.00053 0.02298 -0.02697 -0.00408 -2.26388 D23 2.08747 0.00052 0.02713 -0.01916 0.00772 2.09519 D24 -2.14635 -0.00090 0.00286 -0.00360 -0.00078 -2.14713 D25 -2.24086 -0.00018 -0.02578 -0.05150 -0.07786 -2.31871 D26 1.92733 0.00010 -0.00439 -0.00790 -0.01214 1.91519 D27 -0.00859 0.00009 -0.00023 -0.00009 -0.00034 -0.00893 D28 0.07480 -0.00126 -0.01430 -0.04623 -0.06064 0.01415 D29 -3.07188 -0.00129 -0.02937 -0.01443 -0.04385 -3.11573 D30 -2.01754 0.00220 -0.01831 -0.07336 -0.09152 -2.10906 D31 1.11897 0.00218 -0.03338 -0.04156 -0.07473 1.04424 D32 2.12608 -0.00122 0.01097 -0.06417 -0.05343 2.07265 D33 -1.02059 -0.00124 -0.00410 -0.03237 -0.03664 -1.05723 D34 2.06816 0.00368 0.00073 0.00191 0.00259 2.07075 D35 -2.18678 0.00298 0.00851 0.01805 0.02620 -2.16058 D36 2.13678 0.00082 -0.00272 0.00175 -0.00096 2.13582 D37 -0.00859 0.00009 -0.00023 -0.00008 -0.00034 -0.00893 D38 2.20364 0.00042 0.02503 0.05371 0.07933 2.28297 D39 -1.94524 -0.00005 0.00367 0.00698 0.01046 -1.93477 D40 0.02842 0.00035 -0.02890 0.01798 -0.01066 0.01777 D41 -2.11695 -0.00038 -0.02641 0.01614 -0.01004 -2.12699 D42 0.09529 -0.00005 -0.00115 0.06993 0.06963 0.16491 D43 2.22959 -0.00052 -0.02251 0.02321 0.00076 2.23036 D44 -0.12187 0.00188 0.02282 0.07332 0.09600 -0.02586 D45 3.02383 0.00189 0.03490 0.04760 0.08247 3.10630 D46 0.15576 -0.00320 -0.00712 -0.02991 -0.03709 0.11867 D47 -2.12992 -0.00004 -0.00077 -0.01728 -0.01799 -2.14791 D48 -0.17608 0.00309 0.00729 0.02764 0.03504 -0.14105 D49 2.11595 -0.00003 0.00142 0.01594 0.01734 2.13329 D50 0.93611 0.00182 0.00682 0.01831 0.02523 0.96134 D51 3.09054 -0.00199 -0.00045 0.00599 0.00558 3.09612 D52 -0.88837 -0.00549 -0.00421 -0.00779 -0.01208 -0.90045 D53 -2.25174 0.00417 0.01205 0.04694 0.05901 -2.19273 D54 -0.09730 0.00035 0.00478 0.03462 0.03936 -0.05795 D55 2.20697 -0.00314 0.00102 0.02084 0.02170 2.22867 D56 0.00313 -0.00002 -0.00005 -0.00077 -0.00083 0.00230 D57 3.09221 0.00245 0.00595 0.03109 0.03723 3.12944 D58 -3.08974 -0.00246 -0.00543 -0.03070 -0.03632 -3.12606 D59 -0.00066 0.00001 0.00057 0.00116 0.00174 0.00108 D60 1.97998 -0.00013 0.00269 0.00198 0.00458 1.98455 D61 -1.21195 -0.00010 -0.01242 -0.02259 -0.03425 -1.24620 D62 2.99848 0.00030 -0.00503 -0.00476 -0.00973 2.98876 D63 0.84280 0.00429 0.00273 0.00877 0.01147 0.85427 D64 -1.98864 -0.00243 0.00087 -0.01234 -0.01166 -2.00031 D65 1.10261 -0.00240 -0.01425 -0.03691 -0.05049 1.05212 D66 -0.97014 -0.00200 -0.00685 -0.01907 -0.02596 -0.99610 D67 -3.12582 0.00200 0.00091 -0.00554 -0.00477 -3.13059 D68 -0.92124 -0.00184 -0.00605 -0.01651 -0.02265 -0.94390 D69 2.27020 -0.00421 -0.01187 -0.04700 -0.05888 2.21132 D70 -3.08364 0.00197 0.00089 -0.00466 -0.00380 -3.08744 D71 0.10780 -0.00040 -0.00494 -0.03515 -0.04003 0.06777 D72 0.88759 0.00552 0.00385 0.00917 0.01308 0.90067 D73 -2.20416 0.00315 -0.00198 -0.02132 -0.02315 -2.22730 D74 -1.97650 -0.00004 -0.00205 -0.00310 -0.00501 -1.98151 D75 -0.85031 -0.00431 -0.00289 -0.00873 -0.01155 -0.86186 D76 1.20034 0.00000 0.01253 0.02361 0.03534 1.23569 D77 -3.00680 -0.00031 0.00482 0.00457 0.00935 -2.99745 D78 1.98592 0.00230 -0.00086 0.01060 0.00997 1.99588 D79 3.11211 -0.00197 -0.00169 0.00496 0.00343 3.11554 D80 -1.12042 0.00234 0.01373 0.03731 0.05032 -1.07010 D81 0.95562 0.00203 0.00601 0.01827 0.02433 0.97995 D82 0.00536 -0.00005 0.00011 0.00000 0.00012 0.00548 D83 0.41725 0.00282 -0.00073 -0.00324 -0.00394 0.41331 D84 -0.65305 0.00873 0.00218 0.00729 0.00951 -0.64354 D85 -2.69866 0.00283 -0.01136 -0.02800 -0.03939 -2.73805 D86 1.49501 0.00340 -0.00230 -0.00295 -0.00511 1.48991 D87 -0.40384 -0.00290 0.00089 0.00337 0.00424 -0.39960 D88 0.00805 -0.00003 0.00006 0.00012 0.00018 0.00823 D89 -1.06225 0.00588 0.00296 0.01066 0.01363 -1.04862 D90 -3.10786 -0.00002 -0.01058 -0.02463 -0.03527 3.14006 D91 1.08582 0.00055 -0.00152 0.00042 -0.00099 1.08483 D92 0.66327 -0.00872 -0.00182 -0.00741 -0.00927 0.65401 D93 1.07517 -0.00585 -0.00266 -0.01065 -0.01333 1.06184 D94 0.00486 0.00006 0.00025 -0.00011 0.00013 0.00499 D95 -2.04075 -0.00583 -0.01329 -0.03541 -0.04877 -2.08952 D96 2.15293 -0.00526 -0.00423 -0.01036 -0.01449 2.13844 D97 2.71101 -0.00286 0.01176 0.02753 0.03932 2.75033 D98 3.12290 0.00001 0.01092 0.02429 0.03526 -3.12502 D99 2.05260 0.00592 0.01382 0.03483 0.04871 2.10131 D100 0.00698 0.00002 0.00029 -0.00046 -0.00018 0.00680 D101 -2.08252 0.00060 0.00934 0.02459 0.03410 -2.04843 D102 -1.48297 -0.00346 0.00246 0.00291 0.00524 -1.47773 D103 -1.07108 -0.00059 0.00162 -0.00033 0.00118 -1.06990 D104 -2.14138 0.00532 0.00452 0.01021 0.01463 -2.12675 D105 2.09619 -0.00058 -0.00901 -0.02509 -0.03426 2.06193 D106 0.00669 0.00000 0.00004 -0.00004 0.00002 0.00670 Item Value Threshold Converged? Maximum Force 0.007423 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.135155 0.001800 NO RMS Displacement 0.020400 0.001200 NO Predicted change in Energy=-2.271136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960678 -1.379340 1.383393 2 6 0 -2.003337 -0.372940 1.010870 3 6 0 -2.020763 -0.377572 -0.515765 4 6 0 -0.989748 -1.387580 -0.907593 5 8 0 -0.406427 -1.965739 0.233156 6 1 0 -3.000740 -0.633561 1.434762 7 1 0 -3.029057 -0.625215 -0.917794 8 8 0 -0.565872 -1.783819 -1.980780 9 8 0 -0.510508 -1.767902 2.448742 10 6 0 -0.389904 1.608687 0.900254 11 6 0 -1.653415 1.195065 1.550709 12 6 0 -1.665209 1.189712 -1.079671 13 6 0 -0.395596 1.604415 -0.442723 14 1 0 -1.639263 1.138900 -2.188296 15 1 0 0.453286 1.893469 -1.072752 16 1 0 0.463894 1.902619 1.521334 17 1 0 -1.617975 1.160481 2.660123 18 6 0 -2.841747 1.970433 1.004719 19 1 0 -2.784270 3.028862 1.374392 20 1 0 -3.794591 1.531424 1.393727 21 6 0 -2.846523 1.970862 -0.529354 22 1 0 -2.784102 3.029825 -0.897311 23 1 0 -3.804256 1.538672 -0.913620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496247 0.000000 3 C 2.394602 1.526741 0.000000 4 C 2.291185 2.395279 1.495540 0.000000 5 O 1.405028 2.385785 2.385212 1.405645 0.000000 6 H 2.172712 1.114639 2.197826 3.177934 3.154206 7 H 3.184706 2.198974 1.113378 2.177173 3.162257 8 O 3.411325 3.606503 2.498102 1.220003 2.227113 9 O 1.220083 2.498386 3.605855 3.411642 2.226835 10 C 3.080181 2.557782 2.934286 3.550457 3.636181 11 C 2.671225 1.694849 2.622680 3.626812 3.644394 12 C 3.628096 2.631839 1.703170 2.669886 3.642103 13 C 3.543560 2.933888 2.564133 3.085638 3.633584 14 H 4.422553 3.557088 2.289670 2.906058 4.125784 15 H 4.329344 3.938666 3.404229 3.588162 4.163890 16 H 3.580460 3.394992 3.939868 4.340297 4.169059 17 H 2.917666 2.284714 3.551634 4.428982 4.138993 18 C 3.860414 2.488848 2.915307 4.285218 4.692498 19 H 4.770516 3.509168 3.969815 5.285143 5.648238 20 H 4.062477 2.642304 3.230617 4.656587 5.005669 21 C 4.294050 2.928593 2.489419 3.856140 4.693859 22 H 5.288404 3.978637 3.512636 4.767943 5.646853 23 H 4.677285 3.255953 2.647853 4.060104 5.014103 6 7 8 9 10 6 H 0.000000 7 H 2.352740 0.000000 8 O 4.349438 2.922257 0.000000 9 O 2.918243 4.356877 4.429897 0.000000 10 C 3.482792 3.906500 4.454259 3.716681 0.000000 11 C 2.274336 3.361446 4.746359 3.300284 1.480079 12 C 3.380879 2.276015 3.295820 4.746632 2.392080 13 C 3.914110 3.483111 3.724882 4.443680 1.342995 14 H 4.256969 2.580272 3.120500 5.587997 3.364631 15 H 4.960222 4.300522 3.922454 5.170634 2.164445 16 H 4.294577 4.953786 5.187972 3.909255 1.095951 17 H 2.575294 4.240442 5.595874 3.137928 2.192301 18 C 2.644050 3.235511 5.309164 4.636273 2.480586 19 H 3.669312 4.320454 6.272191 5.416010 2.823950 20 H 2.306305 3.252731 5.727370 4.773239 3.441130 21 C 3.265663 2.631316 4.626623 5.320186 2.865297 22 H 4.348090 3.663296 5.409771 6.275626 3.314069 23 H 3.298353 2.298556 4.760768 5.752190 3.866890 11 12 13 14 15 11 C 0.000000 12 C 2.630413 0.000000 13 C 2.392373 1.479730 0.000000 14 H 3.739454 1.110092 2.193272 0.000000 15 H 3.436350 2.232340 1.095942 2.488488 0.000000 16 H 2.232598 3.436065 2.164525 4.332193 2.594124 17 H 1.110518 3.740207 3.364363 4.848514 4.331483 18 C 1.520340 2.517628 2.865783 3.511803 3.896030 19 H 2.161650 3.264537 3.322156 4.192344 4.214190 20 H 2.173112 3.281575 3.864070 4.198857 4.925348 21 C 2.520324 1.519391 2.479684 2.213985 3.345147 22 H 3.261533 2.161294 2.818404 2.559863 3.435515 23 H 3.288936 2.173677 3.441661 2.543976 4.275262 16 17 18 19 20 16 H 0.000000 17 H 2.486320 0.000000 18 C 3.346454 2.212239 0.000000 19 H 3.441015 2.550332 1.122602 0.000000 20 H 4.276536 2.545391 1.118913 1.806500 0.000000 21 C 3.894719 3.512664 1.534080 2.178873 2.188647 22 H 4.203559 4.184451 2.177924 2.271703 2.918072 23 H 4.927328 4.206482 2.189261 2.914796 2.307378 21 22 23 21 C 0.000000 22 H 1.122804 0.000000 23 H 1.118794 1.806797 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 1.488223 -1.142615 -0.191536 2 6 0 0.160577 -0.764566 -0.768760 3 6 0 0.156408 0.762170 -0.767888 4 6 0 1.482049 1.148561 -0.193418 5 8 0 2.239912 0.004879 0.112315 6 1 0 0.022996 -1.176045 -1.795490 7 1 0 0.001694 1.176592 -1.789616 8 8 0 2.008386 2.219334 0.061185 9 8 0 2.020017 -2.210547 0.064040 10 6 0 -1.059106 -0.682997 1.478009 11 6 0 -1.156056 -1.317237 0.144227 12 6 0 -1.158740 1.313103 0.163587 13 6 0 -1.058928 0.659964 1.487614 14 1 0 -1.103208 2.421654 0.181885 15 1 0 -1.004350 1.279020 2.390321 16 1 0 -1.005673 -1.315037 2.371753 17 1 0 -1.109267 -2.426753 0.150235 18 6 0 -2.325596 -0.762811 -0.653409 19 1 0 -3.282278 -1.139197 -0.202491 20 1 0 -2.281283 -1.138863 -1.706303 21 6 0 -2.329647 0.771195 -0.638823 22 1 0 -3.285827 1.132326 -0.174072 23 1 0 -2.294426 1.168371 -1.684152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2804402 0.8555520 0.6475952 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9542587303 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=899367. SCF Done: E(RAM1) = -0.136023936934 A.U. after 13 cycles Convg = 0.3059D-08 -V/T = 0.9971 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 0.005812354 0.000923132 -0.001469202 2 6 0.008373592 0.051672012 0.012377349 3 6 0.009736510 0.052486618 -0.013776327 4 6 0.005615804 0.000527852 0.001792283 5 8 -0.003011360 0.002095438 -0.000196520 6 1 0.001383695 -0.000362807 0.002846715 7 1 0.001076385 -0.000975429 -0.002985355 8 8 -0.000350960 -0.001268166 0.000628914 9 8 -0.000405107 -0.001244549 -0.000698710 10 6 0.000577788 0.002314840 0.002780672 11 6 -0.016823957 -0.060270551 -0.018822508 12 6 -0.017179927 -0.060876137 0.020289812 13 6 0.000411040 0.002207426 -0.002873663 14 1 0.000413347 0.000567765 -0.000141401 15 1 0.000329911 -0.000914826 -0.000186794 16 1 0.000334204 -0.000945955 0.000170717 17 1 0.000461120 0.000512174 0.000144741 18 6 0.002136105 0.007600724 -0.004528568 19 1 -0.000436059 -0.000817937 0.000105759 20 1 -0.000188784 -0.000201455 0.000187356 21 6 0.002406153 0.008100903 0.004767667 22 1 -0.000508954 -0.000896097 -0.000224417 23 1 -0.000162899 -0.000234973 -0.000188521 ------------------------------------------------------------------- Cartesian Forces: Max 0.060876137 RMS 0.014712272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031633760 RMS 0.004421318 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 Update second derivatives using D2CorX and points 15 16 DE= -2.71D-03 DEPred=-2.27D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D+00 1.1845D+00 Trust test= 1.19D+00 RLast= 3.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.00934 0.00986 0.01108 0.01448 Eigenvalues --- 0.01798 0.01951 0.02098 0.02367 0.02483 Eigenvalues --- 0.02768 0.02906 0.03529 0.03597 0.04065 Eigenvalues --- 0.04704 0.04903 0.05352 0.05830 0.06105 Eigenvalues --- 0.06343 0.06589 0.07289 0.08300 0.08376 Eigenvalues --- 0.09082 0.09121 0.10378 0.10734 0.12743 Eigenvalues --- 0.14307 0.15703 0.15997 0.16837 0.18702 Eigenvalues --- 0.23919 0.24998 0.25546 0.26490 0.27191 Eigenvalues --- 0.27966 0.29584 0.30879 0.30894 0.31012 Eigenvalues --- 0.31013 0.31735 0.33557 0.33563 0.33687 Eigenvalues --- 0.33730 0.36757 0.36966 0.37983 0.42938 Eigenvalues --- 0.47865 0.51157 0.59546 0.64138 0.96943 Eigenvalues --- 1.046891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66511327D-03 EMin= 5.88120516D-03 Quartic linear search produced a step of 0.37486. Iteration 1 RMS(Cart)= 0.01979674 RMS(Int)= 0.00112805 Iteration 2 RMS(Cart)= 0.00095396 RMS(Int)= 0.00051003 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00051003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051003 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00001530 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00001900 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00002007 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002061 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82750 0.00170 -0.00038 0.00640 0.00655 2.83404 R2 2.65512 -0.00078 0.00309 -0.00272 -0.00101 2.65411 R3 2.30562 -0.00036 -0.00101 0.00196 0.00095 2.30657 R4 2.88512 -0.00111 -0.01246 -0.00091 -0.01090 2.87422 R5 2.10636 0.00857 0.00241 -0.00276 -0.00051 2.10585 R6 3.20280 -0.03115 0.00000 0.00000 0.00000 3.20280 R7 4.70324 -0.01062 0.01003 0.01074 0.02060 4.72384 R8 2.82616 0.00166 -0.00011 0.00625 0.00651 2.83267 R9 2.10398 0.00877 0.00261 -0.00175 0.00072 2.10470 R10 3.21852 -0.03163 0.00000 0.00000 -0.00001 3.21852 R11 4.70432 -0.01061 0.01056 0.01163 0.02193 4.72625 R12 2.65628 -0.00106 0.00333 -0.00310 -0.00125 2.65504 R13 2.30547 -0.00026 -0.00112 0.00212 0.00099 2.30646 R14 4.29787 -0.01316 -0.00769 0.01252 0.00511 4.30298 R15 4.99653 -0.00041 0.00895 0.05439 0.06368 5.06021 R16 4.30105 -0.01321 -0.00763 0.01226 0.00493 4.30597 R17 4.97247 -0.00015 0.00895 0.05504 0.06427 5.03674 R18 2.79694 -0.00157 0.00453 0.00157 0.00625 2.80319 R19 2.53789 -0.00308 -0.00198 0.00586 0.00422 2.54212 R20 2.07105 0.00010 -0.00086 0.00016 -0.00070 2.07035 R21 2.09857 0.00014 0.00343 -0.00083 0.00260 2.10117 R22 2.87303 0.00696 -0.00335 -0.00862 -0.01211 2.86092 R23 2.79628 -0.00157 0.00453 0.00114 0.00582 2.80210 R24 2.09777 0.00012 0.00311 -0.00073 0.00238 2.10015 R25 2.87123 0.00696 -0.00235 -0.00864 -0.01118 2.86006 R26 2.07103 0.00012 -0.00083 0.00021 -0.00062 2.07041 R27 2.12141 -0.00076 -0.00036 -0.00245 -0.00282 2.11859 R28 2.11444 0.00030 0.00437 -0.00071 0.00365 2.11809 R29 2.89899 -0.00297 0.00833 -0.01005 -0.00277 2.89622 R30 2.12179 -0.00080 -0.00039 -0.00258 -0.00297 2.11882 R31 2.11422 0.00029 0.00426 -0.00102 0.00324 2.11745 A1 1.93028 -0.00178 -0.00171 -0.00083 -0.00204 1.92824 A2 2.33052 0.00189 0.00148 0.00067 0.00036 2.33088 A3 2.02235 -0.00011 0.00025 0.00084 -0.00072 2.02164 A4 1.82851 0.00044 0.00340 -0.00090 0.00126 1.82977 A5 1.95153 -0.00006 0.00105 0.01939 0.02097 1.97250 A6 2.62329 -0.00170 -0.00906 -0.04589 -0.05588 2.56741 A7 1.94910 -0.00345 0.00772 0.01262 0.02015 1.96925 A8 1.56734 -0.00012 0.00222 -0.00040 0.00137 1.56871 A9 1.82984 0.00054 0.00298 -0.00068 0.00137 1.83122 A10 1.95204 -0.00355 0.00819 0.01153 0.01955 1.97159 A11 1.57718 -0.00027 0.00221 -0.00155 0.00034 1.57752 A12 1.96006 -0.00021 -0.00045 0.01667 0.01670 1.97675 A13 2.61465 -0.00153 -0.00726 -0.04142 -0.04972 2.56492 A14 1.92969 -0.00175 -0.00154 -0.00073 -0.00195 1.92775 A15 2.33137 0.00188 0.00144 0.00054 0.00035 2.33171 A16 2.02208 -0.00012 0.00008 0.00102 -0.00055 2.02153 A17 1.90606 0.00256 -0.00023 0.00179 0.00100 1.90706 A18 0.79721 -0.00847 0.00372 -0.00584 -0.00230 0.79491 A19 0.80328 -0.00868 0.00371 -0.00558 -0.00206 0.80122 A20 2.02079 -0.00153 -0.00263 -0.00314 -0.00570 2.01509 A21 2.08398 0.00064 -0.00051 0.00006 -0.00071 2.08327 A22 2.17834 0.00091 0.00349 0.00321 0.00643 2.18477 A23 2.35747 0.00066 0.00107 -0.00149 -0.00084 2.35663 A24 1.61561 -0.00158 -0.00219 -0.00589 -0.00807 1.60754 A25 2.00479 -0.00075 -0.00308 -0.00414 -0.00712 1.99767 A26 1.94648 0.00079 0.00219 -0.00495 -0.00327 1.94320 A27 1.98187 -0.00179 -0.00405 0.00202 -0.00188 1.97999 A28 2.35605 0.00084 0.00148 -0.00111 -0.00005 2.35599 A29 1.61935 -0.00170 -0.00267 -0.00609 -0.00872 1.61063 A30 2.00717 -0.00076 -0.00259 -0.00383 -0.00633 2.00084 A31 1.94668 0.00073 0.00190 -0.00486 -0.00343 1.94325 A32 1.98605 -0.00183 -0.00394 0.00110 -0.00272 1.98333 A33 2.02080 -0.00134 -0.00230 -0.00331 -0.00555 2.01525 A34 2.17821 0.00083 0.00337 0.00335 0.00643 2.18464 A35 2.08408 0.00053 -0.00066 0.00011 -0.00084 2.08325 A36 0.73120 -0.00755 -0.00305 -0.00365 -0.00678 0.72442 A37 2.62532 -0.00328 0.00693 0.00355 0.00978 2.63510 A38 1.48729 0.00274 -0.00118 -0.00084 -0.00214 1.48515 A39 1.57458 0.00013 -0.00208 0.00073 -0.00092 1.57366 A40 2.64261 -0.00084 -0.01034 -0.00392 -0.01421 2.62840 A41 1.05392 0.00064 -0.00074 0.00418 0.00367 1.05760 A42 1.73426 -0.00060 0.00103 0.00340 0.00464 1.73889 A43 1.89923 0.00413 0.01130 0.00748 0.01870 1.91794 A44 1.91842 -0.00243 -0.00016 -0.00302 -0.00334 1.91508 A45 1.94089 -0.00251 -0.00284 0.00116 -0.00133 1.93956 A46 1.87448 -0.00070 -0.01305 -0.00330 -0.01586 1.85862 A47 1.90625 0.00145 0.00956 0.00053 0.00922 1.91547 A48 1.92317 0.00020 -0.00461 -0.00284 -0.00770 1.91547 A49 0.73635 -0.00774 -0.00313 -0.00389 -0.00707 0.72928 A50 1.56404 0.00026 -0.00236 0.00123 -0.00079 1.56326 A51 2.63227 -0.00338 0.00715 0.00273 0.00917 2.64144 A52 1.49212 0.00272 -0.00114 -0.00070 -0.00196 1.49017 A53 1.71890 -0.00048 0.00089 0.00427 0.00528 1.72418 A54 2.65942 -0.00089 -0.01083 -0.00507 -0.01583 2.64359 A55 1.05731 0.00059 -0.00083 0.00397 0.00337 1.06069 A56 1.93867 -0.00261 -0.00337 0.00148 -0.00160 1.93707 A57 1.89966 0.00425 0.01139 0.00688 0.01821 1.91787 A58 1.92043 -0.00246 -0.00010 -0.00310 -0.00333 1.91711 A59 1.90477 0.00138 0.01017 0.00082 0.01016 1.91493 A60 1.92412 0.00028 -0.00427 -0.00271 -0.00722 1.91691 A61 1.87483 -0.00067 -0.01360 -0.00335 -0.01647 1.85836 D1 -0.01768 0.00006 0.01936 -0.02992 -0.01040 -0.02808 D2 2.09637 -0.00386 0.03127 -0.00456 0.02708 2.12345 D3 -2.06077 0.00145 0.01764 0.02758 0.04431 -2.01647 D4 3.11466 0.00119 0.01064 0.06825 0.07911 -3.08942 D5 -1.05448 -0.00274 0.02255 0.09361 0.11659 -0.93789 D6 1.07157 0.00257 0.00892 0.12575 0.13382 1.20538 D7 0.02728 -0.00019 -0.03464 0.04597 0.01118 0.03846 D8 -3.10686 -0.00111 -0.02760 -0.03314 -0.06087 3.11545 D9 0.00205 0.00012 0.00197 0.00368 0.00567 0.00772 D10 2.13050 -0.00178 0.00772 0.02999 0.03850 2.16900 D11 -2.67918 0.00178 0.00749 0.05351 0.06223 -2.61696 D12 -2.11360 0.00181 -0.00542 -0.02611 -0.03230 -2.14590 D13 0.01485 -0.00010 0.00033 0.00020 0.00053 0.01538 D14 1.48835 0.00346 0.00010 0.02371 0.02426 1.51261 D15 2.68673 -0.00169 -0.00544 -0.05031 -0.05696 2.62977 D16 -1.46799 -0.00359 0.00031 -0.02400 -0.02413 -1.49213 D17 0.00550 -0.00003 0.00008 -0.00049 -0.00040 0.00510 D18 2.17063 -0.00180 -0.01083 -0.03094 -0.04181 2.12882 D19 -2.06995 -0.00353 -0.00102 -0.01122 -0.01215 -2.08210 D20 -0.04301 -0.00195 0.00273 -0.05296 -0.04925 -0.09226 D21 -0.21459 0.00028 -0.02616 -0.05823 -0.08417 -0.29876 D22 -2.26388 -0.00083 -0.00153 -0.05231 -0.05298 -2.31686 D23 2.09519 -0.00094 0.00290 -0.04942 -0.04540 2.04979 D24 -2.14713 -0.00095 -0.00029 -0.00280 -0.00325 -2.15038 D25 -2.31871 0.00128 -0.02919 -0.00808 -0.03816 -2.35688 D26 1.91519 0.00018 -0.00455 -0.00215 -0.00698 1.90820 D27 -0.00893 0.00006 -0.00013 0.00074 0.00061 -0.00832 D28 0.01415 -0.00027 -0.02273 0.02357 0.00065 0.01480 D29 -3.11573 -0.00126 -0.01644 -0.07081 -0.08745 3.08000 D30 -2.10906 0.00383 -0.03431 0.00055 -0.03412 -2.14318 D31 1.04424 0.00284 -0.02801 -0.09383 -0.12222 0.92202 D32 2.07265 -0.00161 -0.02003 -0.03165 -0.05091 2.02174 D33 -1.05723 -0.00260 -0.01373 -0.12603 -0.13901 -1.19624 D34 2.07075 0.00342 0.00097 0.01000 0.01095 2.08169 D35 -2.16058 0.00158 0.00982 0.02799 0.03799 -2.12259 D36 2.13582 0.00098 -0.00036 0.00437 0.00415 2.13997 D37 -0.00893 0.00006 -0.00013 0.00074 0.00061 -0.00832 D38 2.28297 -0.00106 0.02974 0.01004 0.04065 2.32362 D39 -1.93477 -0.00009 0.00392 0.00354 0.00771 -1.92706 D40 0.01777 0.00191 -0.00400 0.05273 0.04780 0.06556 D41 -2.12699 0.00099 -0.00376 0.04909 0.04426 -2.08273 D42 0.16491 -0.00013 0.02610 0.05839 0.08430 0.24922 D43 2.23036 0.00083 0.00029 0.05190 0.05136 2.28172 D44 -0.02586 0.00027 0.03599 -0.04342 -0.00730 -0.03316 D45 3.10630 0.00109 0.03092 0.03256 0.06357 -3.11332 D46 0.11867 -0.00273 -0.01390 -0.03131 -0.04507 0.07360 D47 -2.14791 0.00005 -0.00674 -0.01513 -0.02180 -2.16970 D48 -0.14105 0.00274 0.01313 0.03196 0.04496 -0.09608 D49 2.13329 -0.00008 0.00650 0.01627 0.02270 2.15599 D50 0.96134 0.00159 0.00946 0.01888 0.02852 0.98985 D51 3.09612 -0.00165 0.00209 0.00013 0.00241 3.09854 D52 -0.90045 -0.00417 -0.00453 -0.00553 -0.00985 -0.91030 D53 -2.19273 0.00304 0.02212 0.03004 0.05215 -2.14058 D54 -0.05795 -0.00020 0.01475 0.01129 0.02605 -0.03190 D55 2.22867 -0.00272 0.00813 0.00564 0.01378 2.24245 D56 0.00230 -0.00002 -0.00031 -0.00017 -0.00046 0.00184 D57 3.12944 0.00150 0.01396 0.01131 0.02530 -3.12844 D58 -3.12606 -0.00155 -0.01361 -0.01198 -0.02560 3.13153 D59 0.00108 -0.00004 0.00065 -0.00051 0.00016 0.00125 D60 1.98455 0.00006 0.00172 0.00379 0.00562 1.99017 D61 -1.24620 0.00056 -0.01284 0.00140 -0.01119 -1.25739 D62 2.98876 0.00038 -0.00365 0.00273 -0.00099 2.98777 D63 0.85427 0.00349 0.00430 0.00763 0.01188 0.86615 D64 -2.00031 -0.00192 -0.00437 -0.00488 -0.00919 -2.00949 D65 1.05212 -0.00141 -0.01893 -0.00727 -0.02600 1.02613 D66 -0.99610 -0.00160 -0.00973 -0.00594 -0.01580 -1.01190 D67 -3.13059 0.00151 -0.00179 -0.00104 -0.00292 -3.13351 D68 -0.94390 -0.00171 -0.00849 -0.01950 -0.02817 -0.97206 D69 2.21132 -0.00314 -0.02207 -0.03035 -0.05240 2.15892 D70 -3.08744 0.00157 -0.00143 -0.00117 -0.00277 -3.09021 D71 0.06777 0.00014 -0.01501 -0.01201 -0.02700 0.04077 D72 0.90067 0.00424 0.00490 0.00556 0.01029 0.91095 D73 -2.22730 0.00281 -0.00868 -0.00529 -0.01395 -2.24125 D74 -1.98151 -0.00024 -0.00188 -0.00367 -0.00564 -1.98715 D75 -0.86186 -0.00354 -0.00433 -0.00733 -0.01161 -0.87347 D76 1.23569 -0.00071 0.01325 -0.00097 0.01202 1.24771 D77 -2.99745 -0.00043 0.00351 -0.00276 0.00083 -2.99662 D78 1.99588 0.00187 0.00374 0.00542 0.00911 2.00499 D79 3.11554 -0.00143 0.00129 0.00177 0.00313 3.11867 D80 -1.07010 0.00139 0.01886 0.00813 0.02676 -1.04334 D81 0.97995 0.00167 0.00912 0.00633 0.01557 0.99553 D82 0.00548 -0.00003 0.00004 -0.00047 -0.00042 0.00506 D83 0.41331 0.00249 -0.00148 -0.00642 -0.00802 0.40529 D84 -0.64354 0.00766 0.00356 0.00414 0.00768 -0.63586 D85 -2.73805 0.00313 -0.01476 -0.00584 -0.02071 -2.75876 D86 1.48991 0.00296 -0.00191 -0.00066 -0.00251 1.48740 D87 -0.39960 -0.00251 0.00159 0.00568 0.00741 -0.39219 D88 0.00823 0.00001 0.00007 -0.00027 -0.00019 0.00804 D89 -1.04862 0.00518 0.00511 0.01029 0.01551 -1.03311 D90 3.14006 0.00065 -0.01322 0.00031 -0.01289 3.12717 D91 1.08483 0.00047 -0.00037 0.00549 0.00532 1.09015 D92 0.65401 -0.00764 -0.00347 -0.00492 -0.00837 0.64564 D93 1.06184 -0.00512 -0.00500 -0.01087 -0.01597 1.04587 D94 0.00499 0.00005 0.00005 -0.00032 -0.00028 0.00471 D95 -2.08952 -0.00448 -0.01828 -0.01029 -0.02867 -2.11819 D96 2.13844 -0.00465 -0.00543 -0.00511 -0.01046 2.12798 D97 2.75033 -0.00313 0.01474 0.00544 0.02029 2.77062 D98 -3.12502 -0.00061 0.01322 -0.00051 0.01269 -3.11233 D99 2.10131 0.00456 0.01826 0.01005 0.02839 2.12970 D100 0.00680 0.00003 -0.00007 0.00007 0.00000 0.00680 D101 -2.04843 -0.00014 0.01278 0.00525 0.01820 -2.03022 D102 -1.47773 -0.00299 0.00196 0.00008 0.00198 -1.47575 D103 -1.06990 -0.00047 0.00044 -0.00587 -0.00563 -1.07552 D104 -2.12675 0.00470 0.00548 0.00468 0.01007 -2.11668 D105 2.06193 0.00017 -0.01284 -0.00529 -0.01832 2.04361 D106 0.00670 -0.00001 0.00001 -0.00011 -0.00011 0.00659 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.116495 0.001800 NO RMS Displacement 0.020123 0.001200 NO Predicted change in Energy=-1.138637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929948 -1.337623 1.382467 2 6 0 -2.023295 -0.382131 1.007291 3 6 0 -2.039237 -0.386200 -0.513592 4 6 0 -0.962314 -1.351294 -0.908289 5 8 0 -0.356316 -1.904092 0.232397 6 1 0 -3.009265 -0.652363 1.450747 7 1 0 -3.036828 -0.643089 -0.937003 8 8 0 -0.572313 -1.784868 -1.980484 9 8 0 -0.508338 -1.756526 2.448580 10 6 0 -0.393466 1.588425 0.902393 11 6 0 -1.667584 1.184950 1.546024 12 6 0 -1.678084 1.180940 -1.074319 13 6 0 -0.398781 1.585067 -0.442822 14 1 0 -1.652142 1.133335 -2.184349 15 1 0 0.455864 1.843101 -1.077933 16 1 0 0.465736 1.850647 1.529536 17 1 0 -1.631943 1.151934 2.656854 18 6 0 -2.835044 1.982144 1.004256 19 1 0 -2.786166 3.035946 1.383732 20 1 0 -3.796892 1.551015 1.385400 21 6 0 -2.839430 1.983315 -0.528350 22 1 0 -2.785539 3.037662 -0.905984 23 1 0 -3.805477 1.559467 -0.906033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499710 0.000000 3 C 2.393902 1.520972 0.000000 4 C 2.291026 2.394662 1.498984 0.000000 5 O 1.404494 2.386556 2.385941 1.404985 0.000000 6 H 2.190389 1.114368 2.206904 3.200557 3.176373 7 H 3.209558 2.208083 1.113758 2.192256 3.184771 8 O 3.411359 3.605526 2.501981 1.220528 2.226591 9 O 1.220586 2.502272 3.604982 3.411579 2.226287 10 C 3.013311 2.559382 2.934743 3.499158 3.556396 11 C 2.633293 1.694846 2.616994 3.599110 3.603779 12 C 3.597036 2.625921 1.703167 2.636684 3.601667 13 C 3.486537 2.934576 2.565541 3.025962 3.554146 14 H 4.398793 3.552599 2.291345 2.877078 4.092162 15 H 4.253358 3.930146 3.393198 3.499167 4.051920 16 H 3.483480 3.384274 3.930998 4.270216 4.056650 17 H 2.883531 2.286387 3.547319 4.407357 4.104207 18 C 3.846204 2.499748 2.923393 4.275132 4.673616 19 H 4.751175 3.522347 3.983570 5.275194 5.624387 20 H 4.069841 2.650597 3.232387 4.660390 5.010464 21 C 4.280885 2.935916 2.501026 3.845456 4.675096 22 H 5.274784 3.992069 3.526156 4.752588 5.622986 23 H 4.679641 3.256806 2.656922 4.068920 5.018862 6 7 8 9 10 6 H 0.000000 7 H 2.387927 0.000000 8 O 4.358285 2.909698 0.000000 9 O 2.910237 4.369802 4.429616 0.000000 10 C 3.487725 3.917958 4.440954 3.686812 0.000000 11 C 2.277038 3.373719 4.738744 3.287968 1.483384 12 C 3.392492 2.278624 3.292397 4.733690 2.392420 13 C 3.925089 3.488293 3.708231 4.420231 1.345229 14 H 4.271349 2.574667 3.118253 5.578854 3.364423 15 H 4.962730 4.289510 3.877358 5.130623 2.169773 16 H 4.283328 4.956862 5.158949 3.847747 1.095581 17 H 2.570447 4.255775 5.590395 3.124900 2.191457 18 C 2.677747 3.271246 5.312156 4.634358 2.475215 19 H 3.695658 4.357057 6.281667 5.412041 2.837608 20 H 2.340833 3.284105 5.731945 4.783802 3.437732 21 C 3.300373 2.665326 4.631167 5.318130 2.861066 22 H 4.384121 3.689450 5.413845 6.278772 3.330544 23 H 3.328747 2.333031 4.774135 5.755029 3.861744 11 12 13 14 15 11 C 0.000000 12 C 2.620367 0.000000 13 C 2.392794 1.482809 0.000000 14 H 3.730762 1.111353 2.192690 0.000000 15 H 3.439091 2.234324 1.095612 2.484273 0.000000 16 H 2.234833 3.438681 2.169819 4.335075 2.607499 17 H 1.111892 3.731571 3.363968 4.841281 4.334199 18 C 1.513933 2.510171 2.861308 3.505272 3.896783 19 H 2.168814 3.272752 3.337808 4.199659 4.241867 20 H 2.166508 3.267495 3.858849 4.185393 4.923338 21 C 2.512695 1.513477 2.474406 2.207815 3.343750 22 H 3.270276 2.168458 2.832167 2.558372 3.458791 23 H 3.274666 2.167350 3.438140 2.540183 4.274228 16 17 18 19 20 16 H 0.000000 17 H 2.481794 0.000000 18 C 3.344900 2.206305 0.000000 19 H 3.464255 2.550015 1.121111 0.000000 20 H 4.275576 2.542217 1.120846 1.796272 0.000000 21 C 3.895718 3.506386 1.532613 2.183330 2.183130 22 H 4.232204 4.192919 2.183022 2.289716 2.912627 23 H 4.925449 4.193388 2.183942 2.908954 2.291465 21 22 23 21 C 0.000000 22 H 1.121231 0.000000 23 H 1.120509 1.795922 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 1.462201 -1.144172 -0.175543 2 6 0 0.154542 -0.758788 -0.800555 3 6 0 0.152966 0.762169 -0.794037 4 6 0 1.463483 1.146853 -0.176368 5 8 0 2.209038 0.000738 0.146977 6 1 0 0.015928 -1.186940 -1.820010 7 1 0 -0.001948 1.200879 -1.805962 8 8 0 2.015978 2.215764 0.028246 9 8 0 2.012290 -2.213849 0.031876 10 6 0 -1.018345 -0.687211 1.473131 11 6 0 -1.147596 -1.310769 0.133393 12 6 0 -1.146416 1.309448 0.161404 13 6 0 -1.016514 0.657945 1.487071 14 1 0 -1.091768 2.419242 0.183207 15 1 0 -0.918095 1.279636 2.383832 16 1 0 -0.922766 -1.327718 2.356823 17 1 0 -1.103925 -2.421798 0.136582 18 6 0 -2.338632 -0.756933 -0.619397 19 1 0 -3.288965 -1.142648 -0.166649 20 1 0 -2.319750 -1.122263 -1.678865 21 6 0 -2.340487 0.775556 -0.600019 22 1 0 -3.288889 1.146793 -0.131109 23 1 0 -2.329484 1.168988 -1.649129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833342 0.8637557 0.6521237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6058261378 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=899367. SCF Done: E(RAM1) = -0.136846656251 A.U. after 13 cycles Convg = 0.2574D-08 -V/T = 0.9971 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 -0.002816039 -0.007191505 -0.001354149 2 6 0.013678991 0.054739694 0.016427302 3 6 0.013923675 0.055000082 -0.018010414 4 6 -0.002518182 -0.006896745 0.001910572 5 8 0.000249467 0.004482168 -0.000230478 6 1 0.002561868 -0.001084713 0.001791838 7 1 0.002410765 -0.001459288 -0.001802409 8 8 0.001483464 0.002011876 0.001531828 9 8 0.001454687 0.002056220 -0.001646896 10 6 -0.000413246 0.000009329 0.000053779 11 6 -0.012980214 -0.056551400 -0.016311851 12 6 -0.013491362 -0.057336858 0.017709769 13 6 -0.000401728 -0.000094320 -0.000142263 14 1 0.000350334 0.000082377 0.000324787 15 1 0.000128676 0.000019920 0.000191482 16 1 0.000132337 -0.000018517 -0.000187299 17 1 0.000328529 0.000030663 -0.000370110 18 6 -0.003739527 0.006674004 -0.004606340 19 1 0.001427099 -0.000089040 -0.000146775 20 1 0.000032384 -0.000528625 0.000181414 21 6 -0.003146455 0.006919965 0.004773027 22 1 0.001392238 -0.000114515 0.000092693 23 1 -0.000047758 -0.000660773 -0.000179508 ------------------------------------------------------------------- Cartesian Forces: Max 0.057336858 RMS 0.014624557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030614056 RMS 0.004272855 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 16 17 DE= -8.23D-04 DEPred=-1.14D-03 R= 7.23D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 5.0454D+00 1.2810D+00 Trust test= 7.23D-01 RLast= 4.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00590 0.00940 0.00991 0.01310 0.01640 Eigenvalues --- 0.02093 0.02164 0.02203 0.02373 0.02512 Eigenvalues --- 0.02794 0.02885 0.03392 0.03665 0.03986 Eigenvalues --- 0.04516 0.04622 0.05464 0.05786 0.05996 Eigenvalues --- 0.06406 0.06573 0.07346 0.08083 0.08537 Eigenvalues --- 0.09011 0.09295 0.10321 0.10596 0.11442 Eigenvalues --- 0.13971 0.15754 0.15998 0.16702 0.18714 Eigenvalues --- 0.23774 0.24923 0.25607 0.26336 0.27079 Eigenvalues --- 0.27993 0.29985 0.30870 0.30892 0.31012 Eigenvalues --- 0.31014 0.31822 0.33437 0.33562 0.33687 Eigenvalues --- 0.33706 0.36526 0.36932 0.37790 0.42933 Eigenvalues --- 0.47784 0.50664 0.58824 0.64203 0.96942 Eigenvalues --- 1.047121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.18289708D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81292 0.18708 Iteration 1 RMS(Cart)= 0.01873518 RMS(Int)= 0.00060874 Iteration 2 RMS(Cart)= 0.00049630 RMS(Int)= 0.00017918 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00017918 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000408 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83404 0.00028 -0.00122 0.00638 0.00515 2.83919 R2 2.65411 -0.00093 0.00019 -0.00536 -0.00511 2.64900 R3 2.30657 -0.00164 -0.00018 0.00037 0.00020 2.30677 R4 2.87422 0.00204 0.00204 -0.00654 -0.00456 2.86966 R5 2.10585 0.00735 0.00010 0.00026 0.00042 2.10627 R6 3.20280 -0.03008 0.00000 0.00000 0.00001 3.20280 R7 4.72384 -0.01004 -0.00385 0.02670 0.02285 4.74669 R8 2.83267 0.00018 -0.00122 0.00609 0.00485 2.83752 R9 2.10470 0.00738 -0.00013 0.00097 0.00089 2.10559 R10 3.21852 -0.03061 0.00000 0.00000 0.00000 3.21852 R11 4.72625 -0.01016 -0.00410 0.02793 0.02382 4.75007 R12 2.65504 -0.00116 0.00023 -0.00588 -0.00560 2.64944 R13 2.30646 -0.00159 -0.00019 0.00052 0.00034 2.30680 R14 4.30298 -0.01299 -0.00096 0.00020 -0.00080 4.30218 R15 5.06021 -0.00051 -0.01191 0.06096 0.04896 5.10917 R16 4.30597 -0.01311 -0.00092 -0.00024 -0.00119 4.30478 R17 5.03674 -0.00040 -0.01202 0.06134 0.04925 5.08599 R18 2.80319 -0.00244 -0.00117 0.00444 0.00325 2.80644 R19 2.54212 -0.00510 -0.00079 0.00435 0.00351 2.54563 R20 2.07035 -0.00001 0.00013 -0.00038 -0.00025 2.07010 R21 2.10117 -0.00036 -0.00049 -0.00057 -0.00106 2.10012 R22 2.86092 0.00893 0.00227 -0.00238 -0.00005 2.86086 R23 2.80210 -0.00236 -0.00109 0.00396 0.00285 2.80495 R24 2.10015 -0.00032 -0.00045 -0.00048 -0.00093 2.09923 R25 2.86006 0.00894 0.00209 -0.00239 -0.00023 2.85982 R26 2.07041 -0.00001 0.00012 -0.00031 -0.00019 2.07021 R27 2.11859 -0.00007 0.00053 -0.00311 -0.00258 2.11602 R28 2.11809 0.00024 -0.00068 0.00157 0.00089 2.11898 R29 2.89622 -0.00297 0.00052 -0.01083 -0.01027 2.88595 R30 2.11882 -0.00007 0.00056 -0.00325 -0.00270 2.11612 R31 2.11745 0.00035 -0.00061 0.00163 0.00103 2.11848 A1 1.92824 -0.00090 0.00038 0.00062 -0.00026 1.92798 A2 2.33088 0.00127 -0.00007 0.00368 0.00275 2.33364 A3 2.02164 -0.00027 0.00013 0.00055 -0.00017 2.02147 A4 1.82977 -0.00017 -0.00024 -0.00037 -0.00063 1.82914 A5 1.97250 -0.00088 -0.00392 0.00504 0.00107 1.97357 A6 2.56741 0.00008 0.01045 -0.03348 -0.02301 2.54440 A7 1.96925 -0.00293 -0.00377 0.02012 0.01642 1.98567 A8 1.56871 -0.00047 -0.00026 0.00047 0.00023 1.56894 A9 1.83122 -0.00007 -0.00026 -0.00050 -0.00085 1.83037 A10 1.97159 -0.00299 -0.00366 0.01935 0.01577 1.98736 A11 1.57752 -0.00058 -0.00006 -0.00140 -0.00145 1.57607 A12 1.97675 -0.00091 -0.00312 0.00413 0.00100 1.97775 A13 2.56492 0.00006 0.00930 -0.02982 -0.02052 2.54441 A14 1.92775 -0.00087 0.00036 0.00080 -0.00008 1.92767 A15 2.33171 0.00124 -0.00006 0.00330 0.00241 2.33412 A16 2.02153 -0.00028 0.00010 0.00045 -0.00027 2.02126 A17 1.90706 0.00209 -0.00019 0.00227 0.00177 1.90882 A18 0.79491 -0.00818 0.00043 -0.00006 0.00041 0.79532 A19 0.80122 -0.00840 0.00038 0.00022 0.00064 0.80186 A20 2.01509 -0.00070 0.00107 -0.00423 -0.00317 2.01192 A21 2.08327 0.00058 0.00013 -0.00035 -0.00023 2.08304 A22 2.18477 0.00011 -0.00120 0.00438 0.00316 2.18793 A23 2.35663 0.00045 0.00016 0.00017 0.00032 2.35695 A24 1.60754 -0.00159 0.00151 -0.00485 -0.00337 1.60417 A25 1.99767 -0.00044 0.00133 -0.00812 -0.00681 1.99086 A26 1.94320 0.00078 0.00061 -0.00631 -0.00573 1.93748 A27 1.97999 -0.00158 0.00035 -0.00012 0.00016 1.98015 A28 2.35599 0.00064 0.00001 0.00097 0.00097 2.35696 A29 1.61063 -0.00169 0.00163 -0.00514 -0.00353 1.60710 A30 2.00084 -0.00047 0.00118 -0.00786 -0.00670 1.99414 A31 1.94325 0.00072 0.00064 -0.00630 -0.00570 1.93755 A32 1.98333 -0.00159 0.00051 -0.00107 -0.00062 1.98271 A33 2.01525 -0.00058 0.00104 -0.00431 -0.00327 2.01197 A34 2.18464 0.00004 -0.00120 0.00444 0.00322 2.18786 A35 2.08325 0.00053 0.00016 -0.00031 -0.00016 2.08308 A36 0.72442 -0.00719 0.00127 -0.00789 -0.00661 0.71781 A37 2.63510 -0.00340 -0.00183 0.00004 -0.00174 2.63336 A38 1.48515 0.00244 0.00040 -0.00069 -0.00029 1.48485 A39 1.57366 0.00044 0.00017 -0.00002 0.00013 1.57379 A40 2.62840 -0.00099 0.00266 -0.01014 -0.00752 2.62088 A41 1.05760 0.00063 -0.00069 0.00489 0.00420 1.06180 A42 1.73889 -0.00013 -0.00087 0.00558 0.00469 1.74358 A43 1.91794 0.00364 -0.00350 0.00842 0.00493 1.92287 A44 1.91508 -0.00228 0.00062 -0.00632 -0.00569 1.90939 A45 1.93956 -0.00256 0.00025 -0.00041 -0.00020 1.93936 A46 1.85862 -0.00038 0.00297 -0.00413 -0.00119 1.85743 A47 1.91547 0.00117 -0.00172 0.00470 0.00303 1.91850 A48 1.91547 0.00052 0.00144 -0.00241 -0.00096 1.91451 A49 0.72928 -0.00736 0.00132 -0.00823 -0.00690 0.72238 A50 1.56326 0.00061 0.00015 0.00096 0.00110 1.56435 A51 2.64144 -0.00348 -0.00172 -0.00050 -0.00217 2.63927 A52 1.49017 0.00238 0.00037 -0.00107 -0.00072 1.48945 A53 1.72418 0.00001 -0.00099 0.00681 0.00580 1.72998 A54 2.64359 -0.00102 0.00296 -0.01195 -0.00902 2.63456 A55 1.06069 0.00056 -0.00063 0.00419 0.00356 1.06425 A56 1.93707 -0.00262 0.00030 -0.00001 0.00027 1.93733 A57 1.91787 0.00376 -0.00341 0.00839 0.00498 1.92285 A58 1.91711 -0.00231 0.00062 -0.00644 -0.00581 1.91129 A59 1.91493 0.00106 -0.00190 0.00526 0.00342 1.91835 A60 1.91691 0.00055 0.00135 -0.00264 -0.00128 1.91563 A61 1.85836 -0.00031 0.00308 -0.00472 -0.00167 1.85669 D1 -0.02808 0.00125 0.00195 0.04024 0.04213 0.01404 D2 2.12345 -0.00301 -0.00507 0.06793 0.06275 2.18620 D3 -2.01647 0.00246 -0.00829 0.07260 0.06432 -1.95215 D4 -3.08942 -0.00048 -0.01480 -0.03979 -0.05464 3.13912 D5 -0.93789 -0.00474 -0.02181 -0.01210 -0.03401 -0.97190 D6 1.20538 0.00073 -0.02503 -0.00743 -0.03245 1.17293 D7 0.03846 -0.00198 -0.00209 -0.06981 -0.07188 -0.03342 D8 3.11545 -0.00050 0.01139 -0.00523 0.00598 3.12143 D9 0.00772 -0.00005 -0.00106 0.00241 0.00134 0.00906 D10 2.16900 -0.00303 -0.00720 0.01890 0.01168 2.18069 D11 -2.61696 0.00024 -0.01164 0.03747 0.02581 -2.59115 D12 -2.14590 0.00289 0.00604 -0.01555 -0.00949 -2.15539 D13 0.01538 -0.00009 -0.00010 0.00094 0.00085 0.01624 D14 1.51261 0.00318 -0.00454 0.01951 0.01497 1.52759 D15 2.62977 -0.00029 0.01066 -0.03540 -0.02473 2.60504 D16 -1.49213 -0.00327 0.00452 -0.01891 -0.01439 -1.50652 D17 0.00510 0.00000 0.00008 -0.00034 -0.00027 0.00483 D18 2.12882 -0.00057 0.00782 -0.02842 -0.02056 2.10826 D19 -2.08210 -0.00351 0.00227 -0.01091 -0.00868 -2.09078 D20 -0.09226 -0.00141 0.00921 -0.03185 -0.02272 -0.11498 D21 -0.29876 0.00066 0.01575 -0.03960 -0.02387 -0.32263 D22 -2.31686 -0.00067 0.00991 -0.02920 -0.01936 -2.33622 D23 2.04979 -0.00109 0.00849 -0.02679 -0.01840 2.03140 D24 -2.15038 -0.00031 0.00061 -0.00457 -0.00395 -2.15433 D25 -2.35688 0.00176 0.00714 -0.01233 -0.00511 -2.36199 D26 1.90820 0.00043 0.00131 -0.00192 -0.00060 1.90761 D27 -0.00832 0.00002 -0.00011 0.00048 0.00037 -0.00796 D28 0.01480 -0.00116 -0.00012 -0.04438 -0.04444 -0.02964 D29 3.08000 0.00047 0.01636 0.03460 0.05101 3.13101 D30 -2.14318 0.00316 0.00638 -0.07065 -0.06417 -2.20735 D31 0.92202 0.00478 0.02287 0.00834 0.03128 0.95330 D32 2.02174 -0.00244 0.00952 -0.07836 -0.06883 1.95292 D33 -1.19624 -0.00081 0.02601 0.00062 0.02662 -1.16962 D34 2.08169 0.00342 -0.00205 0.00843 0.00641 2.08810 D35 -2.12259 0.00050 -0.00711 0.02485 0.01767 -2.10492 D36 2.13997 0.00024 -0.00078 0.00525 0.00448 2.14445 D37 -0.00832 0.00002 -0.00011 0.00048 0.00037 -0.00795 D38 2.32362 -0.00160 -0.00761 0.01632 0.00864 2.33226 D39 -1.92706 -0.00040 -0.00144 0.00318 0.00172 -1.92534 D40 0.06556 0.00134 -0.00894 0.03422 0.02536 0.09092 D41 -2.08273 0.00112 -0.00828 0.02945 0.02125 -2.06148 D42 0.24922 -0.00049 -0.01577 0.04529 0.02952 0.27874 D43 2.28172 0.00071 -0.00961 0.03214 0.02260 2.30432 D44 -0.03316 0.00194 0.00137 0.07143 0.07279 0.03962 D45 -3.11332 0.00056 -0.01189 0.00777 -0.00395 -3.11727 D46 0.07360 -0.00244 0.00843 -0.03953 -0.03114 0.04246 D47 -2.16970 -0.00002 0.00408 -0.01995 -0.01587 -2.18557 D48 -0.09608 0.00238 -0.00841 0.03949 0.03114 -0.06494 D49 2.15599 -0.00008 -0.00425 0.02054 0.01628 2.17227 D50 0.98985 0.00140 -0.00533 0.02390 0.01858 1.00843 D51 3.09854 -0.00159 -0.00045 0.00366 0.00318 3.10172 D52 -0.91030 -0.00350 0.00184 -0.00966 -0.00783 -0.91813 D53 -2.14058 0.00231 -0.00976 0.04200 0.03226 -2.10832 D54 -0.03190 -0.00069 -0.00487 0.02176 0.01687 -0.01503 D55 2.24245 -0.00259 -0.00258 0.00845 0.00585 2.24830 D56 0.00184 0.00000 0.00009 -0.00024 -0.00016 0.00168 D57 -3.12844 0.00092 -0.00473 0.01843 0.01371 -3.11473 D58 3.13153 -0.00097 0.00479 -0.01958 -0.01481 3.11672 D59 0.00125 -0.00004 -0.00003 -0.00091 -0.00094 0.00031 D60 1.99017 -0.00012 -0.00105 0.00428 0.00324 1.99341 D61 -1.25739 0.00014 0.00209 0.00003 0.00212 -1.25527 D62 2.98777 -0.00019 0.00018 0.00382 0.00404 2.99180 D63 0.86615 0.00239 -0.00222 0.01139 0.00918 0.87533 D64 -2.00949 -0.00142 0.00172 -0.01300 -0.01130 -2.02079 D65 1.02613 -0.00116 0.00486 -0.01726 -0.01242 1.01371 D66 -1.01190 -0.00150 0.00296 -0.01346 -0.01050 -1.02240 D67 -3.13351 0.00108 0.00055 -0.00590 -0.00536 -3.13887 D68 -0.97206 -0.00153 0.00527 -0.02453 -0.01927 -0.99134 D69 2.15892 -0.00240 0.00980 -0.04200 -0.03222 2.12670 D70 -3.09021 0.00151 0.00052 -0.00489 -0.00434 -3.09455 D71 0.04077 0.00064 0.00505 -0.02236 -0.01729 0.02348 D72 0.91095 0.00353 -0.00192 0.00973 0.00783 0.91878 D73 -2.24125 0.00266 0.00261 -0.00774 -0.00512 -2.24637 D74 -1.98715 -0.00010 0.00106 -0.00477 -0.00371 -1.99087 D75 -0.87347 -0.00243 0.00217 -0.01108 -0.00892 -0.88239 D76 1.24771 -0.00031 -0.00225 0.00117 -0.00106 1.24664 D77 -2.99662 0.00016 -0.00016 -0.00342 -0.00360 -3.00022 D78 2.00499 0.00134 -0.00170 0.01317 0.01148 2.01647 D79 3.11867 -0.00099 -0.00059 0.00685 0.00627 3.12494 D80 -1.04334 0.00114 -0.00501 0.01911 0.01413 -1.02921 D81 0.99553 0.00160 -0.00291 0.01451 0.01159 1.00711 D82 0.00506 0.00000 0.00008 -0.00033 -0.00026 0.00481 D83 0.40529 0.00214 0.00150 -0.00774 -0.00625 0.39904 D84 -0.63586 0.00700 -0.00144 0.00886 0.00741 -0.62845 D85 -2.75876 0.00329 0.00387 -0.00521 -0.00135 -2.76011 D86 1.48740 0.00273 0.00047 -0.00102 -0.00057 1.48683 D87 -0.39219 -0.00211 -0.00139 0.00729 0.00592 -0.38627 D88 0.00804 0.00003 0.00004 -0.00011 -0.00008 0.00796 D89 -1.03311 0.00489 -0.00290 0.01649 0.01358 -1.01953 D90 3.12717 0.00118 0.00241 0.00242 0.00483 3.13200 D91 1.09015 0.00062 -0.00100 0.00660 0.00560 1.09575 D92 0.64564 -0.00694 0.00157 -0.00951 -0.00794 0.63770 D93 1.04587 -0.00480 0.00299 -0.01692 -0.01393 1.03193 D94 0.00471 0.00005 0.00005 -0.00032 -0.00027 0.00444 D95 -2.11819 -0.00366 0.00536 -0.01439 -0.00903 -2.12722 D96 2.12798 -0.00422 0.00196 -0.01020 -0.00825 2.11972 D97 2.77062 -0.00326 -0.00380 0.00401 0.00022 2.77084 D98 -3.11233 -0.00112 -0.00237 -0.00340 -0.00578 -3.11811 D99 2.12970 0.00374 -0.00531 0.01320 0.00789 2.13758 D100 0.00680 0.00003 0.00000 -0.00087 -0.00087 0.00592 D101 -2.03022 -0.00053 -0.00341 0.00332 -0.00010 -2.03032 D102 -1.47575 -0.00273 -0.00037 0.00034 -0.00002 -1.47577 D103 -1.07552 -0.00059 0.00105 -0.00707 -0.00601 -1.08153 D104 -2.11668 0.00426 -0.00188 0.00953 0.00765 -2.10902 D105 2.04361 0.00055 0.00343 -0.00454 -0.00111 2.04250 D106 0.00659 -0.00001 0.00002 -0.00035 -0.00033 0.00626 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.104936 0.001800 NO RMS Displacement 0.018809 0.001200 NO Predicted change in Energy=-6.716363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934495 -1.334303 1.381067 2 6 0 -2.043721 -0.393086 1.005519 3 6 0 -2.058775 -0.397407 -0.512957 4 6 0 -0.966754 -1.349921 -0.906491 5 8 0 -0.317954 -1.848563 0.231967 6 1 0 -3.021953 -0.665104 1.465283 7 1 0 -3.049185 -0.655720 -0.953262 8 8 0 -0.538510 -1.746325 -1.978683 9 8 0 -0.473466 -1.712371 2.446243 10 6 0 -0.399334 1.566462 0.903549 11 6 0 -1.680209 1.172439 1.543576 12 6 0 -1.690483 1.168900 -1.071373 13 6 0 -0.404652 1.563415 -0.443524 14 1 0 -1.662428 1.126515 -2.181073 15 1 0 0.453454 1.802059 -1.081367 16 1 0 0.463612 1.808212 1.533539 17 1 0 -1.641877 1.143086 2.653860 18 6 0 -2.832231 1.991777 1.001879 19 1 0 -2.772010 3.042572 1.384025 20 1 0 -3.799628 1.571128 1.382067 21 6 0 -2.836380 1.992890 -0.525295 22 1 0 -2.771998 3.043983 -0.906109 23 1 0 -3.807826 1.579123 -0.901919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502434 0.000000 3 C 2.393555 1.518557 0.000000 4 C 2.287839 2.393987 1.501553 0.000000 5 O 1.401791 2.386434 2.385628 1.402024 0.000000 6 H 2.193718 1.114592 2.216485 3.212184 3.198946 7 H 3.222030 2.217376 1.114228 2.195591 3.207376 8 O 3.408003 3.605881 2.505821 1.220707 2.223976 9 O 1.220689 2.506372 3.605440 3.408155 2.223904 10 C 2.988120 2.560124 2.935476 3.479009 3.481385 11 C 2.620354 1.694849 2.614777 3.588056 3.564057 12 C 3.584969 2.622604 1.703169 2.625915 3.561967 13 C 3.465060 2.934990 2.566275 3.002969 3.479281 14 H 4.390256 3.550906 2.293914 2.870759 4.059736 15 H 4.222174 3.925511 3.387040 3.461582 3.955623 16 H 3.442870 3.378052 3.926238 4.239516 3.959411 17 H 2.873647 2.288740 3.546217 4.398519 4.070418 18 C 3.848115 2.511838 2.932774 4.276543 4.654305 19 H 4.746947 3.532339 3.992581 5.272514 5.592211 20 H 4.080504 2.661416 3.239879 4.668533 5.013887 21 C 4.280373 2.943566 2.513631 3.849051 4.655391 22 H 5.270387 3.999769 3.536442 4.750295 5.590577 23 H 4.685734 3.261900 2.667797 4.080565 5.021347 6 7 8 9 10 6 H 0.000000 7 H 2.418716 0.000000 8 O 4.381487 2.923080 0.000000 9 O 2.924694 4.394026 4.425534 0.000000 10 C 3.489064 3.925246 4.393312 3.624382 0.000000 11 C 2.276614 3.383853 4.714760 3.254714 1.485103 12 C 3.401618 2.277994 3.263249 4.707066 2.392789 13 C 3.931934 3.489691 3.650892 4.368783 1.347087 14 H 4.284170 2.570404 3.091499 5.557423 3.362120 15 H 4.964954 4.280837 3.792123 5.065020 2.173165 16 H 4.274472 4.959323 5.096537 3.755749 1.095447 17 H 2.566491 4.269373 5.570150 3.092236 2.187864 18 C 2.703655 3.298315 5.302670 4.622842 2.471750 19 H 3.716979 4.383731 6.263375 5.387123 2.835375 20 H 2.369058 3.312971 5.738904 4.793453 3.433803 21 C 3.325924 2.691389 4.623232 5.304937 2.857032 22 H 4.409456 3.710372 5.393138 6.256550 3.329785 23 H 3.355263 2.360655 4.786068 5.758652 3.857161 11 12 13 14 15 11 C 0.000000 12 C 2.614971 0.000000 13 C 2.393423 1.484317 0.000000 14 H 3.724974 1.110863 2.189054 0.000000 15 H 3.440823 2.235499 1.095509 2.478440 0.000000 16 H 2.236130 3.440118 2.173151 4.333947 2.614933 17 H 1.111333 3.725639 3.361724 4.835005 4.333195 18 C 1.513904 2.505810 2.857590 3.499757 3.895078 19 H 2.171379 3.272510 3.336498 4.196709 4.245073 20 H 2.162632 3.260314 3.854699 4.178668 4.920421 21 C 2.508007 1.513353 2.470715 2.206891 3.341951 22 H 3.270419 2.170927 2.830264 2.556044 3.460727 23 H 3.266893 2.163362 3.433942 2.538468 4.270879 16 17 18 19 20 16 H 0.000000 17 H 2.476004 0.000000 18 C 3.343492 2.205960 0.000000 19 H 3.466302 2.549065 1.119747 0.000000 20 H 4.272513 2.540978 1.121315 1.794757 0.000000 21 C 3.893950 3.500862 1.527180 2.179789 2.178018 22 H 4.236530 4.190938 2.179721 2.290134 2.908793 23 H 4.922308 4.186290 2.178649 2.905191 2.284014 21 22 23 21 C 0.000000 22 H 1.119804 0.000000 23 H 1.121051 1.794093 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 1.458131 -1.143644 -0.208412 2 6 0 0.147585 -0.756187 -0.832633 3 6 0 0.147861 0.762347 -0.824445 4 6 0 1.462970 1.144190 -0.208532 5 8 0 2.180642 -0.001373 0.163359 6 1 0 -0.002778 -1.199981 -1.843946 7 1 0 -0.018520 1.218627 -1.827256 8 8 0 2.001073 2.211795 0.038020 9 8 0 1.989371 -2.213721 0.042191 10 6 0 -0.973011 -0.688303 1.468213 11 6 0 -1.135380 -1.307229 0.128028 12 6 0 -1.132099 1.307569 0.158011 13 6 0 -0.970213 0.658699 1.483137 14 1 0 -1.080171 2.416920 0.183705 15 1 0 -0.837963 1.282504 2.373934 16 1 0 -0.843679 -1.332262 2.344908 17 1 0 -1.094764 -2.417805 0.133766 18 6 0 -2.351744 -0.752411 -0.582283 19 1 0 -3.287702 -1.140530 -0.105650 20 1 0 -2.361801 -1.116076 -1.642940 21 6 0 -2.351979 0.774631 -0.561788 22 1 0 -3.285283 1.149315 -0.069327 23 1 0 -2.368746 1.167712 -1.611531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853308 0.8728746 0.6578352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3017941796 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=899367. SCF Done: E(RAM1) = -0.137339803405 A.U. after 13 cycles Convg = 0.2846D-08 -V/T = 0.9971 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 0.001811524 0.000978298 -0.000028884 2 6 0.012479669 0.052188161 0.019017550 3 6 0.012262026 0.052564941 -0.020250042 4 6 0.002101546 0.001301853 0.000007266 5 8 -0.001735029 -0.002371029 -0.000004384 6 1 0.002546042 -0.000728419 0.000281039 7 1 0.002563565 -0.001093182 -0.000290345 8 8 -0.001083075 -0.000041548 0.001537067 9 8 -0.001110146 -0.000082557 -0.001497035 10 6 -0.000641750 -0.001252602 -0.002486759 11 6 -0.011068186 -0.053790968 -0.016213193 12 6 -0.011531359 -0.054707442 0.017268691 13 6 -0.000519329 -0.001274363 0.002477263 14 1 -0.000065351 -0.000480858 -0.000105013 15 1 0.000008744 0.000484443 0.000436515 16 1 0.000007855 0.000486647 -0.000413058 17 1 -0.000117358 -0.000486670 0.000089892 18 6 -0.004781806 0.003975606 -0.001537159 19 1 0.001921398 0.000544901 0.000303127 20 1 -0.000231049 -0.000385617 0.000294899 21 6 -0.004446964 0.004129223 0.001731936 22 1 0.001926892 0.000565657 -0.000333224 23 1 -0.000297861 -0.000524477 -0.000286146 ------------------------------------------------------------------- Cartesian Forces: Max 0.054707442 RMS 0.013943846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030575179 RMS 0.004242256 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 16 17 18 DE= -4.93D-04 DEPred=-6.72D-04 R= 7.34D-01 SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D+00 7.6392D-01 Trust test= 7.34D-01 RLast= 2.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00735 0.00934 0.00982 0.01371 0.01599 Eigenvalues --- 0.02093 0.02122 0.02239 0.02432 0.02810 Eigenvalues --- 0.02850 0.03086 0.03278 0.03724 0.03954 Eigenvalues --- 0.04348 0.04515 0.05511 0.05760 0.06036 Eigenvalues --- 0.06423 0.06561 0.07332 0.07833 0.08561 Eigenvalues --- 0.08936 0.09540 0.09922 0.10478 0.10761 Eigenvalues --- 0.13809 0.15383 0.15990 0.16315 0.18717 Eigenvalues --- 0.23679 0.24996 0.25652 0.26252 0.28022 Eigenvalues --- 0.28094 0.30119 0.30891 0.30934 0.31012 Eigenvalues --- 0.31015 0.32524 0.33367 0.33563 0.33687 Eigenvalues --- 0.33702 0.35984 0.37026 0.37726 0.42944 Eigenvalues --- 0.47733 0.50865 0.58804 0.64306 0.96942 Eigenvalues --- 1.044301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.73041173D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80450 0.24079 -0.04529 Iteration 1 RMS(Cart)= 0.00850627 RMS(Int)= 0.00011129 Iteration 2 RMS(Cart)= 0.00008396 RMS(Int)= 0.00005412 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005412 Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83919 -0.00061 -0.00071 0.00219 0.00153 2.84072 R2 2.64900 0.00108 0.00095 -0.00411 -0.00330 2.64570 R3 2.30677 -0.00170 0.00000 -0.00215 -0.00215 2.30462 R4 2.86966 0.00371 0.00040 -0.00769 -0.00708 2.86258 R5 2.10627 0.00663 -0.00011 0.00314 0.00298 2.10926 R6 3.20280 -0.03000 0.00000 0.00000 -0.00001 3.20280 R7 4.74669 -0.01047 -0.00353 0.02225 0.01870 4.76539 R8 2.83752 -0.00069 -0.00065 0.00211 0.00150 2.83902 R9 2.10559 0.00656 -0.00014 0.00273 0.00254 2.10812 R10 3.21852 -0.03058 0.00000 0.00000 -0.00001 3.21852 R11 4.75007 -0.01063 -0.00366 0.02290 0.01922 4.76929 R12 2.64944 0.00100 0.00104 -0.00443 -0.00353 2.64591 R13 2.30680 -0.00172 -0.00002 -0.00212 -0.00214 2.30467 R14 4.30218 -0.01260 0.00039 -0.00551 -0.00510 4.29708 R15 5.10917 -0.00101 -0.00669 0.02605 0.01944 5.12861 R16 4.30478 -0.01276 0.00046 -0.00574 -0.00524 4.29954 R17 5.08599 -0.00092 -0.00672 0.02626 0.01961 5.10560 R18 2.80644 -0.00240 -0.00035 0.00268 0.00235 2.80878 R19 2.54563 -0.00667 -0.00050 -0.00297 -0.00342 2.54221 R20 2.07010 -0.00012 0.00002 -0.00057 -0.00055 2.06955 R21 2.10012 0.00010 0.00032 0.00009 0.00041 2.10053 R22 2.86086 0.00905 -0.00054 0.00896 0.00841 2.86928 R23 2.80495 -0.00222 -0.00029 0.00261 0.00234 2.80729 R24 2.09923 0.00012 0.00029 0.00011 0.00040 2.09963 R25 2.85982 0.00920 -0.00046 0.00873 0.00824 2.86806 R26 2.07021 -0.00014 0.00001 -0.00056 -0.00055 2.06966 R27 2.11602 0.00072 0.00038 -0.00034 0.00004 2.11605 R28 2.11898 0.00044 -0.00001 0.00233 0.00232 2.12130 R29 2.88595 -0.00046 0.00188 -0.00184 -0.00004 2.88591 R30 2.11612 0.00076 0.00039 -0.00034 0.00005 2.11618 R31 2.11848 0.00055 -0.00005 0.00282 0.00277 2.12125 A1 1.92798 -0.00043 -0.00004 -0.00032 -0.00009 1.92789 A2 2.33364 0.00027 -0.00052 0.00284 0.00239 2.33603 A3 2.02147 0.00018 0.00000 -0.00238 -0.00230 2.01916 A4 1.82914 -0.00009 0.00018 0.00035 0.00038 1.82953 A5 1.97357 -0.00065 0.00074 -0.01547 -0.01462 1.95894 A6 2.54440 -0.00008 0.00197 0.00970 0.01157 2.55597 A7 1.98567 -0.00338 -0.00230 0.00703 0.00471 1.99038 A8 1.56894 -0.00040 0.00002 0.00147 0.00145 1.57039 A9 1.83037 0.00001 0.00023 -0.00020 -0.00005 1.83032 A10 1.98736 -0.00338 -0.00220 0.00719 0.00497 1.99232 A11 1.57607 -0.00047 0.00030 -0.00026 0.00001 1.57608 A12 1.97775 -0.00070 0.00056 -0.01320 -0.01256 1.96519 A13 2.54441 -0.00016 0.00176 0.00913 0.01080 2.55521 A14 1.92767 -0.00043 -0.00007 0.00023 0.00037 1.92804 A15 2.33412 0.00025 -0.00046 0.00255 0.00215 2.33627 A16 2.02126 0.00020 0.00003 -0.00258 -0.00250 2.01876 A17 1.90882 0.00095 -0.00030 0.00049 0.00010 1.90893 A18 0.79532 -0.00841 -0.00019 0.00283 0.00263 0.79796 A19 0.80186 -0.00865 -0.00022 0.00286 0.00262 0.80449 A20 2.01192 -0.00025 0.00036 0.00039 0.00075 2.01267 A21 2.08304 0.00058 0.00001 0.00019 0.00019 2.08322 A22 2.18793 -0.00034 -0.00033 -0.00071 -0.00105 2.18688 A23 2.35695 -0.00004 -0.00010 -0.00191 -0.00203 2.35492 A24 1.60417 -0.00153 0.00029 0.00123 0.00152 1.60569 A25 1.99086 -0.00001 0.00101 -0.00260 -0.00158 1.98928 A26 1.93748 0.00121 0.00097 -0.00475 -0.00382 1.93365 A27 1.98015 -0.00199 -0.00012 0.00002 -0.00008 1.98007 A28 2.35696 0.00014 -0.00019 -0.00139 -0.00160 2.35536 A29 1.60710 -0.00162 0.00029 0.00104 0.00134 1.60844 A30 1.99414 -0.00004 0.00102 -0.00287 -0.00184 1.99229 A31 1.93755 0.00110 0.00096 -0.00476 -0.00384 1.93372 A32 1.98271 -0.00193 0.00000 -0.00007 -0.00006 1.98264 A33 2.01197 -0.00017 0.00039 0.00045 0.00084 2.01282 A34 2.18786 -0.00040 -0.00034 -0.00082 -0.00116 2.18670 A35 2.08308 0.00055 -0.00001 0.00025 0.00023 2.08332 A36 0.71781 -0.00699 0.00099 -0.00575 -0.00475 0.71306 A37 2.63336 -0.00348 0.00078 -0.00869 -0.00792 2.62544 A38 1.48485 0.00243 -0.00004 0.00149 0.00144 1.48629 A39 1.57379 0.00035 -0.00007 -0.00125 -0.00127 1.57252 A40 2.62088 -0.00091 0.00083 -0.00347 -0.00269 2.61819 A41 1.06180 0.00072 -0.00066 0.00320 0.00255 1.06435 A42 1.74358 -0.00039 -0.00071 0.00088 0.00019 1.74377 A43 1.92287 0.00341 -0.00012 -0.00396 -0.00407 1.91880 A44 1.90939 -0.00191 0.00096 -0.00626 -0.00529 1.90410 A45 1.93936 -0.00293 -0.00002 -0.00080 -0.00078 1.93858 A46 1.85743 -0.00043 -0.00049 0.00500 0.00454 1.86197 A47 1.91850 0.00134 -0.00018 0.00298 0.00271 1.92121 A48 1.91451 0.00062 -0.00016 0.00324 0.00305 1.91756 A49 0.72238 -0.00715 0.00103 -0.00597 -0.00492 0.71746 A50 1.56435 0.00052 -0.00025 0.00003 -0.00019 1.56417 A51 2.63927 -0.00355 0.00084 -0.00874 -0.00791 2.63137 A52 1.48945 0.00236 0.00005 0.00055 0.00059 1.49004 A53 1.72998 -0.00024 -0.00089 0.00216 0.00128 1.73125 A54 2.63456 -0.00094 0.00105 -0.00480 -0.00379 2.63077 A55 1.06425 0.00066 -0.00054 0.00238 0.00184 1.06609 A56 1.93733 -0.00299 -0.00012 -0.00037 -0.00046 1.93687 A57 1.92285 0.00353 -0.00015 -0.00341 -0.00356 1.91929 A58 1.91129 -0.00194 0.00099 -0.00635 -0.00535 1.90594 A59 1.91835 0.00122 -0.00021 0.00304 0.00276 1.92111 A60 1.91563 0.00065 -0.00008 0.00267 0.00256 1.91819 A61 1.85669 -0.00036 -0.00042 0.00459 0.00418 1.86087 D1 0.01404 -0.00008 -0.00871 -0.00615 -0.01483 -0.00078 D2 2.18620 -0.00476 -0.01104 -0.00662 -0.01758 2.16862 D3 -1.95215 0.00093 -0.01057 -0.01840 -0.02907 -1.98122 D4 3.13912 0.00139 0.01427 0.00446 0.01877 -3.12529 D5 -0.97190 -0.00329 0.01193 0.00399 0.01602 -0.95588 D6 1.17293 0.00240 0.01240 -0.00779 0.00453 1.17746 D7 -0.03342 0.00022 0.01456 0.01214 0.02666 -0.00676 D8 3.12143 -0.00096 -0.00393 0.00357 -0.00027 3.12116 D9 0.00906 -0.00009 -0.00001 -0.00172 -0.00172 0.00734 D10 2.18069 -0.00308 -0.00054 -0.01399 -0.01448 2.16620 D11 -2.59115 0.00034 -0.00223 -0.01180 -0.01392 -2.60507 D12 -2.15539 0.00287 0.00039 0.01311 0.01346 -2.14193 D13 0.01624 -0.00012 -0.00014 0.00083 0.00069 0.01693 D14 1.52759 0.00330 -0.00183 0.00303 0.00126 1.52884 D15 2.60504 -0.00042 0.00226 0.01005 0.01220 2.61724 D16 -1.50652 -0.00341 0.00172 -0.00223 -0.00057 -1.50708 D17 0.00483 0.00001 0.00003 -0.00003 0.00000 0.00483 D18 2.10826 -0.00040 0.00213 0.00214 0.00433 2.11258 D19 -2.09078 -0.00349 0.00115 -0.00376 -0.00259 -2.09337 D20 -0.11498 -0.00062 0.00221 0.00569 0.00800 -0.10698 D21 -0.32263 0.00082 0.00085 0.02091 0.02178 -0.30085 D22 -2.33622 -0.00036 0.00139 0.01363 0.01511 -2.32111 D23 2.03140 -0.00088 0.00154 0.01030 0.01197 2.04337 D24 -2.15433 0.00026 0.00063 -0.00460 -0.00401 -2.15834 D25 -2.36199 0.00170 -0.00073 0.01062 0.00978 -2.35221 D26 1.90761 0.00052 -0.00020 0.00334 0.00311 1.91071 D27 -0.00796 0.00000 -0.00004 0.00001 -0.00003 -0.00799 D28 -0.02964 0.00024 0.00872 0.00908 0.01776 -0.01188 D29 3.13101 -0.00135 -0.01393 -0.00485 -0.01883 3.11218 D30 -2.20735 0.00491 0.01100 0.00842 0.01934 -2.18800 D31 0.95330 0.00332 -0.01165 -0.00551 -0.01725 0.93605 D32 1.95292 -0.00085 0.01115 0.01672 0.02795 1.98086 D33 -1.16962 -0.00244 -0.01150 0.00279 -0.00865 -1.17826 D34 2.08810 0.00349 -0.00076 0.00148 0.00071 2.08881 D35 -2.10492 0.00044 -0.00173 -0.00338 -0.00514 -2.11006 D36 2.14445 -0.00037 -0.00069 0.00385 0.00319 2.14764 D37 -0.00795 0.00000 -0.00004 0.00001 -0.00003 -0.00798 D38 2.33226 -0.00157 0.00015 -0.00696 -0.00672 2.32555 D39 -1.92534 -0.00052 0.00001 -0.00264 -0.00260 -1.92793 D40 0.09092 0.00053 -0.00279 -0.00242 -0.00530 0.08562 D41 -2.06148 0.00091 -0.00215 -0.00626 -0.00852 -2.07000 D42 0.27874 -0.00067 -0.00195 -0.01323 -0.01521 0.26353 D43 2.30432 0.00039 -0.00209 -0.00891 -0.01109 2.29323 D44 0.03962 -0.00028 -0.01456 -0.01331 -0.02784 0.01179 D45 -3.11727 0.00100 0.00365 -0.00207 0.00149 -3.11578 D46 0.04246 -0.00177 0.00405 -0.01026 -0.00618 0.03628 D47 -2.18557 0.00025 0.00211 -0.00605 -0.00392 -2.18949 D48 -0.06494 0.00169 -0.00405 0.01010 0.00602 -0.05893 D49 2.17227 -0.00037 -0.00216 0.00558 0.00340 2.17567 D50 1.00843 0.00121 -0.00234 0.00533 0.00299 1.01143 D51 3.10172 -0.00158 -0.00051 0.00177 0.00128 3.10300 D52 -0.91813 -0.00328 0.00108 -0.00473 -0.00362 -0.92175 D53 -2.10832 0.00189 -0.00394 0.01102 0.00707 -2.10125 D54 -0.01503 -0.00090 -0.00212 0.00746 0.00535 -0.00968 D55 2.24830 -0.00260 -0.00052 0.00096 0.00046 2.24876 D56 0.00168 0.00000 0.00001 -0.00012 -0.00011 0.00157 D57 -3.11473 0.00068 -0.00153 0.00534 0.00379 -3.11094 D58 3.11672 -0.00071 0.00174 -0.00619 -0.00444 3.11228 D59 0.00031 -0.00003 0.00019 -0.00073 -0.00053 -0.00023 D60 1.99341 -0.00023 -0.00038 -0.00268 -0.00308 1.99033 D61 -1.25527 -0.00031 -0.00092 0.00356 0.00269 -1.25258 D62 2.99180 -0.00064 -0.00083 0.00346 0.00262 2.99442 D63 0.87533 0.00175 -0.00126 0.00409 0.00281 0.87815 D64 -2.02079 -0.00089 0.00179 -0.01050 -0.00872 -2.02951 D65 1.01371 -0.00096 0.00125 -0.00426 -0.00295 1.01076 D66 -1.02240 -0.00130 0.00134 -0.00435 -0.00302 -1.02543 D67 -3.13887 0.00110 0.00092 -0.00373 -0.00283 3.14149 D68 -0.99134 -0.00131 0.00249 -0.00611 -0.00363 -0.99496 D69 2.12670 -0.00196 0.00393 -0.01124 -0.00730 2.11939 D70 -3.09455 0.00151 0.00072 -0.00234 -0.00163 -3.09618 D71 0.02348 0.00086 0.00216 -0.00746 -0.00531 0.01817 D72 0.91878 0.00326 -0.00106 0.00463 0.00354 0.92232 D73 -2.24637 0.00261 0.00037 -0.00050 -0.00014 -2.24651 D74 -1.99087 0.00004 0.00047 0.00182 0.00231 -1.98856 D75 -0.88239 -0.00176 0.00122 -0.00352 -0.00229 -0.88468 D76 1.24664 0.00018 0.00075 -0.00224 -0.00152 1.24512 D77 -3.00022 0.00065 0.00074 -0.00240 -0.00164 -3.00187 D78 2.01647 0.00080 -0.00183 0.01019 0.00837 2.02484 D79 3.12494 -0.00101 -0.00108 0.00485 0.00378 3.12872 D80 -1.02921 0.00093 -0.00155 0.00613 0.00454 -1.02467 D81 1.00711 0.00141 -0.00156 0.00597 0.00442 1.01153 D82 0.00481 0.00001 0.00003 -0.00004 -0.00001 0.00479 D83 0.39904 0.00206 0.00086 -0.00275 -0.00190 0.39714 D84 -0.62845 0.00663 -0.00110 0.00688 0.00576 -0.62269 D85 -2.76011 0.00335 -0.00068 0.00936 0.00868 -2.75143 D86 1.48683 0.00268 0.00000 0.00045 0.00045 1.48728 D87 -0.38627 -0.00203 -0.00082 0.00262 0.00181 -0.38446 D88 0.00796 0.00002 0.00001 -0.00009 -0.00008 0.00788 D89 -1.01953 0.00459 -0.00195 0.00955 0.00758 -1.01195 D90 3.13200 0.00130 -0.00153 0.01202 0.01050 -3.14069 D91 1.09575 0.00064 -0.00085 0.00312 0.00227 1.09802 D92 0.63770 -0.00657 0.00117 -0.00729 -0.00610 0.63160 D93 1.03193 -0.00452 0.00200 -0.01000 -0.00799 1.02394 D94 0.00444 0.00005 0.00004 -0.00037 -0.00033 0.00411 D95 -2.12722 -0.00323 0.00047 0.00211 0.00259 -2.12462 D96 2.11972 -0.00390 0.00114 -0.00679 -0.00564 2.11409 D97 2.77084 -0.00331 0.00088 -0.01079 -0.00991 2.76093 D98 -3.11811 -0.00126 0.00170 -0.01350 -0.01180 -3.12992 D99 2.13758 0.00332 -0.00026 -0.00386 -0.00414 2.13344 D100 0.00592 0.00003 0.00017 -0.00139 -0.00122 0.00470 D101 -2.03032 -0.00064 0.00084 -0.01029 -0.00945 -2.03977 D102 -1.47577 -0.00268 0.00009 -0.00108 -0.00099 -1.47676 D103 -1.08153 -0.00063 0.00092 -0.00379 -0.00288 -1.08441 D104 -2.10902 0.00394 -0.00104 0.00584 0.00478 -2.10424 D105 2.04250 0.00066 -0.00061 0.00832 0.00770 2.05021 D106 0.00626 -0.00001 0.00006 -0.00058 -0.00052 0.00573 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.051290 0.001800 NO RMS Displacement 0.008490 0.001200 NO Predicted change in Energy=-2.716432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930189 -1.341473 1.379683 2 6 0 -2.032123 -0.390923 1.002940 3 6 0 -2.047280 -0.395923 -0.511788 4 6 0 -0.960947 -1.356276 -0.905036 5 8 0 -0.331213 -1.875704 0.232533 6 1 0 -3.007685 -0.669322 1.468354 7 1 0 -3.035174 -0.660327 -0.957495 8 8 0 -0.544854 -1.769677 -1.974303 9 8 0 -0.481837 -1.736313 2.442881 10 6 0 -0.402343 1.576929 0.902523 11 6 0 -1.681785 1.176463 1.544297 12 6 0 -1.692380 1.172814 -1.072043 13 6 0 -0.407863 1.573894 -0.442741 14 1 0 -1.661895 1.133029 -2.181989 15 1 0 0.450371 1.813607 -1.079508 16 1 0 0.460974 1.819256 1.531274 17 1 0 -1.641004 1.149257 2.654766 18 6 0 -2.837256 1.998828 1.002073 19 1 0 -2.772573 3.048436 1.386805 20 1 0 -3.802612 1.573743 1.386126 21 6 0 -2.841618 1.999577 -0.525078 22 1 0 -2.774186 3.049350 -0.909077 23 1 0 -3.811329 1.580518 -0.904676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503244 0.000000 3 C 2.391574 1.514812 0.000000 4 C 2.284975 2.391589 1.502345 0.000000 5 O 1.400046 2.385623 2.385090 1.400155 0.000000 6 H 2.185324 1.116171 2.217676 3.208430 3.185296 7 H 3.218280 2.218557 1.115571 2.188496 3.194481 8 O 3.403097 3.602348 2.506678 1.219576 2.219687 9 O 1.219552 2.507367 3.602406 3.403311 2.219856 10 C 3.003893 2.557089 2.932275 3.490415 3.517758 11 C 2.632869 1.694846 2.614091 3.596333 3.586153 12 C 3.593542 2.620354 1.703167 2.638027 3.584433 13 C 3.477560 2.930652 2.563715 3.017534 3.515906 14 H 4.398189 3.550108 2.296908 2.884194 4.080822 15 H 4.231797 3.919097 3.382690 3.474251 3.992912 16 H 3.456663 3.373360 3.920773 4.247525 3.995876 17 H 2.887011 2.292086 3.546789 4.405947 4.090618 18 C 3.864856 2.521736 2.941202 4.291191 4.678081 19 H 4.760854 3.539040 3.999289 5.285452 5.616025 20 H 4.092596 2.672335 3.250054 4.680758 5.027929 21 C 4.294682 2.950358 2.523801 3.865623 4.679093 22 H 5.283756 4.005240 3.543464 4.764178 5.614940 23 H 4.696520 3.269733 2.678162 4.092608 5.034871 6 7 8 9 10 6 H 0.000000 7 H 2.426021 0.000000 8 O 4.373581 2.909682 0.000000 9 O 2.909996 4.386323 4.417760 0.000000 10 C 3.486203 3.923873 4.415451 3.654667 0.000000 11 C 2.273917 3.385916 4.727886 3.275911 1.486344 12 C 3.402515 2.275220 3.284683 4.720501 2.392993 13 C 3.929806 3.487045 3.680205 4.392011 1.345279 14 H 4.287729 2.569321 3.117149 5.569119 3.361210 15 H 4.961319 4.276010 3.825056 5.087059 2.170619 16 H 4.269493 4.956345 5.116757 3.789722 1.095156 17 H 2.565661 4.273960 5.581219 3.116902 2.188045 18 C 2.713943 3.309106 5.321236 4.644912 2.473198 19 H 3.726077 4.395409 6.282833 5.408936 2.831581 20 H 2.381178 3.327550 5.751863 4.806324 3.434488 21 C 3.335322 2.701766 4.645714 5.322990 2.857750 22 H 4.419867 3.719162 5.415501 6.276389 3.327996 23 H 3.367328 2.372045 4.799768 5.770011 3.858389 11 12 13 14 15 11 C 0.000000 12 C 2.616364 0.000000 13 C 2.393565 1.485554 0.000000 14 H 3.726592 1.111077 2.189050 0.000000 15 H 3.440407 2.236527 1.095217 2.477966 0.000000 16 H 2.237134 3.439779 2.170672 4.331951 2.610810 17 H 1.111550 3.727238 3.360879 4.836827 4.331284 18 C 1.518356 2.508983 2.858323 3.502760 3.895610 19 H 2.172304 3.275775 3.333672 4.199842 4.242036 20 H 2.163506 3.264416 3.856044 4.184296 4.921865 21 C 2.510984 1.517714 2.472074 2.210883 3.343526 22 H 3.274155 2.172153 2.827353 2.555343 3.457438 23 H 3.270426 2.164296 3.434678 2.540047 4.271649 16 17 18 19 20 16 H 0.000000 17 H 2.475772 0.000000 18 C 3.345239 2.210019 0.000000 19 H 3.462308 2.548539 1.119768 0.000000 20 H 4.273115 2.542083 1.122544 1.798806 0.000000 21 C 3.894639 3.503701 1.527157 2.181780 2.181179 22 H 4.234939 4.194691 2.181758 2.295882 2.915996 23 H 4.923761 4.191172 2.181625 2.912847 2.290828 21 22 23 21 C 0.000000 22 H 1.119833 0.000000 23 H 1.122517 1.798097 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 1.464642 -1.142321 -0.196113 2 6 0 0.151918 -0.754078 -0.817210 3 6 0 0.152700 0.760718 -0.810015 4 6 0 1.469297 1.142649 -0.195407 5 8 0 2.196309 -0.001496 0.155046 6 1 0 0.014017 -1.203912 -1.829371 7 1 0 -0.001591 1.222011 -1.813957 8 8 0 2.016698 2.207690 0.035690 9 8 0 2.004782 -2.210053 0.039483 10 6 0 -0.994753 -0.686728 1.467373 11 6 0 -1.143290 -1.307898 0.125246 12 6 0 -1.140242 1.308307 0.153948 13 6 0 -0.992153 0.658473 1.481599 14 1 0 -1.089877 2.417867 0.182783 15 1 0 -0.865729 1.281532 2.373403 16 1 0 -0.870596 -1.329126 2.345597 17 1 0 -1.103670 -2.418702 0.134727 18 6 0 -2.359907 -0.752806 -0.593864 19 1 0 -3.295581 -1.143407 -0.118654 20 1 0 -2.359267 -1.120742 -1.654396 21 6 0 -2.360032 0.774225 -0.574285 22 1 0 -3.293587 1.152224 -0.084778 23 1 0 -2.365503 1.169885 -1.624746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892197 0.8644972 0.6531403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8209080216 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=899367. SCF Done: E(RAM1) = -0.137652398797 A.U. after 12 cycles Convg = 0.5562D-08 -V/T = 0.9971 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 -0.000768911 0.000627405 -0.000472116 2 6 0.010826244 0.053064850 0.022633634 3 6 0.010966936 0.053922268 -0.023441657 4 6 -0.000789891 0.000620008 0.000390334 5 8 0.000779427 -0.001663784 0.000035620 6 1 0.002590083 -0.000277782 -0.000523095 7 1 0.002626678 -0.000761063 0.000431599 8 8 0.000194062 0.000256105 -0.001269610 9 8 0.000164134 0.000181869 0.001215602 10 6 -0.001312958 -0.001692654 0.000033801 11 6 -0.010643542 -0.052321521 -0.018035363 12 6 -0.011085367 -0.053164059 0.018869681 13 6 -0.001203016 -0.001729760 -0.000011564 14 1 -0.000392614 -0.000642245 0.000285377 15 1 0.000087701 0.000659453 0.000146367 16 1 0.000086340 0.000685835 -0.000134320 17 1 -0.000440788 -0.000685042 -0.000323072 18 6 -0.002907372 0.000881236 -0.000534265 19 1 0.001589902 0.000291296 0.000058759 20 1 0.000404204 0.000289925 -0.000311618 21 6 -0.002867911 0.000980594 0.000706885 22 1 0.001640672 0.000292731 -0.000084796 23 1 0.000455988 0.000184338 0.000333816 ------------------------------------------------------------------- Cartesian Forces: Max 0.053922268 RMS 0.014021029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030916659 RMS 0.004275775 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 16 17 18 19 DE= -3.13D-04 DEPred=-2.72D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D+00 3.3475D-01 Trust test= 1.15D+00 RLast= 1.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00676 0.00932 0.00979 0.01322 0.01525 Eigenvalues --- 0.02094 0.02228 0.02333 0.02403 0.02821 Eigenvalues --- 0.02925 0.03127 0.03305 0.03749 0.03970 Eigenvalues --- 0.04296 0.04528 0.05377 0.05752 0.06074 Eigenvalues --- 0.06401 0.06559 0.07252 0.07625 0.08538 Eigenvalues --- 0.08872 0.08897 0.10061 0.10434 0.10568 Eigenvalues --- 0.13861 0.14479 0.15986 0.16100 0.18747 Eigenvalues --- 0.23670 0.24996 0.26141 0.26463 0.27639 Eigenvalues --- 0.28102 0.29245 0.30889 0.31006 0.31012 Eigenvalues --- 0.31035 0.32006 0.33413 0.33562 0.33687 Eigenvalues --- 0.33710 0.36075 0.37057 0.38670 0.42942 Eigenvalues --- 0.47724 0.55036 0.60515 0.64662 0.96942 Eigenvalues --- 1.093151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.04345807D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26800 -0.16401 -0.06995 -0.03405 Iteration 1 RMS(Cart)= 0.01013347 RMS(Int)= 0.00015239 Iteration 2 RMS(Cart)= 0.00010790 RMS(Int)= 0.00009511 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009511 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84072 -0.00088 0.00117 -0.00015 0.00108 2.84180 R2 2.64570 0.00347 -0.00145 -0.00038 -0.00204 2.64366 R3 2.30462 0.00106 -0.00052 0.00026 -0.00027 2.30435 R4 2.86258 0.00546 -0.00274 0.00777 0.00544 2.86802 R5 2.10926 0.00608 0.00083 -0.00581 -0.00496 2.10430 R6 3.20280 -0.03039 0.00000 0.00000 0.00000 3.20280 R7 4.76539 -0.01174 0.00809 0.01365 0.02176 4.78715 R8 2.83902 -0.00091 0.00113 -0.00041 0.00079 2.83981 R9 2.10812 0.00607 0.00080 -0.00593 -0.00511 2.10301 R10 3.21852 -0.03092 0.00000 0.00000 0.00000 3.21851 R11 4.76929 -0.01190 0.00837 0.01354 0.02192 4.79122 R12 2.64591 0.00348 -0.00157 -0.00064 -0.00243 2.64348 R13 2.30467 0.00109 -0.00050 0.00033 -0.00017 2.30449 R14 4.29708 -0.01247 -0.00128 0.01011 0.00883 4.30591 R15 5.12861 -0.00147 0.01247 0.04065 0.05312 5.18173 R16 4.29954 -0.01261 -0.00136 0.00988 0.00853 4.30807 R17 5.10560 -0.00136 0.01257 0.04163 0.05421 5.15981 R18 2.80878 -0.00334 0.00118 -0.00190 -0.00071 2.80807 R19 2.54221 -0.00471 -0.00041 -0.00005 -0.00043 2.54178 R20 2.06955 0.00014 -0.00020 0.00036 0.00016 2.06971 R21 2.10053 -0.00032 0.00009 -0.00152 -0.00143 2.09909 R22 2.86928 0.00744 0.00184 0.00134 0.00315 2.87243 R23 2.80729 -0.00317 0.00112 -0.00181 -0.00068 2.80661 R24 2.09963 -0.00027 0.00009 -0.00131 -0.00121 2.09842 R25 2.86806 0.00760 0.00180 0.00148 0.00326 2.87132 R26 2.06966 0.00013 -0.00019 0.00031 0.00012 2.06978 R27 2.11605 0.00039 -0.00035 0.00088 0.00053 2.11658 R28 2.12130 -0.00056 0.00084 -0.00248 -0.00164 2.11966 R29 2.88591 -0.00080 -0.00117 -0.00313 -0.00448 2.88143 R30 2.11618 0.00040 -0.00037 0.00096 0.00060 2.11677 R31 2.12125 -0.00058 0.00096 -0.00239 -0.00143 2.11982 A1 1.92789 -0.00114 -0.00012 0.00338 0.00336 1.93124 A2 2.33603 -0.00010 0.00094 -0.00376 -0.00296 2.33306 A3 2.01916 0.00124 -0.00066 0.00035 -0.00045 2.01871 A4 1.82953 0.00045 0.00008 -0.00246 -0.00255 1.82697 A5 1.95894 -0.00039 -0.00309 -0.00058 -0.00355 1.95539 A6 2.55597 -0.00090 -0.00120 -0.01324 -0.01464 2.54133 A7 1.99038 -0.00394 0.00366 0.00353 0.00717 1.99755 A8 1.57039 -0.00062 0.00046 -0.00057 -0.00017 1.57022 A9 1.83032 0.00054 -0.00006 -0.00179 -0.00205 1.82827 A10 1.99232 -0.00394 0.00364 0.00329 0.00693 1.99925 A11 1.57608 -0.00068 -0.00014 -0.00173 -0.00192 1.57416 A12 1.96519 -0.00051 -0.00269 -0.00050 -0.00306 1.96213 A13 2.55521 -0.00092 -0.00093 -0.01326 -0.01442 2.54079 A14 1.92804 -0.00119 0.00003 0.00317 0.00330 1.93134 A15 2.33627 -0.00012 0.00084 -0.00388 -0.00319 2.33308 A16 2.01876 0.00130 -0.00072 0.00073 -0.00014 2.01862 A17 1.90893 0.00134 0.00025 -0.00211 -0.00202 1.90691 A18 0.79796 -0.00874 0.00067 -0.00521 -0.00455 0.79341 A19 0.80449 -0.00895 0.00070 -0.00510 -0.00441 0.80007 A20 2.01267 -0.00055 -0.00032 0.00059 0.00026 2.01293 A21 2.08322 0.00057 0.00000 0.00150 0.00147 2.08470 A22 2.18688 -0.00003 0.00027 -0.00179 -0.00155 2.18534 A23 2.35492 -0.00005 -0.00054 -0.00786 -0.00854 2.34638 A24 1.60569 -0.00161 -0.00022 -0.00556 -0.00578 1.59991 A25 1.98928 0.00002 -0.00137 0.00298 0.00156 1.99084 A26 1.93365 0.00129 -0.00173 -0.00220 -0.00395 1.92970 A27 1.98007 -0.00219 -0.00007 0.00093 0.00087 1.98094 A28 2.35536 0.00011 -0.00033 -0.00813 -0.00862 2.34673 A29 1.60844 -0.00169 -0.00030 -0.00556 -0.00586 1.60258 A30 1.99229 0.00000 -0.00141 0.00269 0.00123 1.99353 A31 1.93372 0.00118 -0.00174 -0.00195 -0.00370 1.93001 A32 1.98264 -0.00212 -0.00017 0.00099 0.00083 1.98347 A33 2.01282 -0.00047 -0.00030 0.00048 0.00015 2.01297 A34 2.18670 -0.00008 0.00024 -0.00184 -0.00162 2.18507 A35 2.08332 0.00054 0.00002 0.00166 0.00165 2.08497 A36 0.71306 -0.00686 -0.00219 -0.00386 -0.00606 0.70700 A37 2.62544 -0.00342 -0.00197 -0.01079 -0.01279 2.61265 A38 1.48629 0.00239 0.00028 0.00350 0.00378 1.49007 A39 1.57252 0.00057 -0.00036 0.00055 0.00025 1.57276 A40 2.61819 -0.00071 -0.00199 0.00246 0.00016 2.61835 A41 1.06435 0.00073 0.00125 0.00800 0.00926 1.07361 A42 1.74377 -0.00042 0.00070 -0.00036 0.00035 1.74412 A43 1.91880 0.00336 0.00006 -0.00851 -0.00834 1.91046 A44 1.90410 -0.00170 -0.00212 -0.00186 -0.00396 1.90013 A45 1.93858 -0.00273 -0.00027 0.00028 0.00002 1.93860 A46 1.86197 -0.00037 0.00055 0.00998 0.01064 1.87262 A47 1.92121 0.00113 0.00136 -0.00195 -0.00088 1.92033 A48 1.91756 0.00038 0.00046 0.00241 0.00284 1.92040 A49 0.71746 -0.00700 -0.00228 -0.00382 -0.00610 0.71136 A50 1.56417 0.00073 0.00004 0.00175 0.00185 1.56602 A51 2.63137 -0.00348 -0.00203 -0.01133 -0.01338 2.61799 A52 1.49004 0.00232 0.00002 0.00275 0.00276 1.49280 A53 1.73125 -0.00027 0.00113 0.00148 0.00261 1.73386 A54 2.63077 -0.00074 -0.00249 0.00114 -0.00166 2.62911 A55 1.06609 0.00068 0.00098 0.00736 0.00837 1.07446 A56 1.93687 -0.00276 -0.00015 0.00092 0.00080 1.93768 A57 1.91929 0.00345 0.00018 -0.00884 -0.00858 1.91072 A58 1.90594 -0.00175 -0.00215 -0.00197 -0.00411 1.90183 A59 1.92111 0.00103 0.00144 -0.00234 -0.00117 1.91994 A60 1.91819 0.00043 0.00031 0.00216 0.00244 1.92063 A61 1.86087 -0.00031 0.00039 0.01040 0.01089 1.87176 D1 -0.00078 0.00033 0.00005 -0.00868 -0.00861 -0.00939 D2 2.16862 -0.00447 0.00274 -0.00633 -0.00360 2.16502 D3 -1.98122 0.00166 0.00041 0.00929 0.00952 -1.97169 D4 -3.12529 0.00078 0.00204 -0.00655 -0.00446 -3.12974 D5 -0.95588 -0.00402 0.00473 -0.00420 0.00054 -0.95534 D6 1.17746 0.00212 0.00240 0.01142 0.01367 1.19114 D7 -0.00676 -0.00052 0.00005 0.01571 0.01571 0.00894 D8 3.12116 -0.00089 -0.00152 0.01395 0.01234 3.13350 D9 0.00734 -0.00002 -0.00013 -0.00108 -0.00121 0.00613 D10 2.16620 -0.00271 -0.00136 -0.00097 -0.00225 2.16395 D11 -2.60507 0.00114 0.00107 0.01571 0.01698 -2.58809 D12 -2.14193 0.00255 0.00152 -0.00076 0.00069 -2.14124 D13 0.01693 -0.00014 0.00029 -0.00065 -0.00035 0.01658 D14 1.52884 0.00370 0.00272 0.01603 0.01889 1.54773 D15 2.61724 -0.00116 -0.00124 -0.01742 -0.01886 2.59838 D16 -1.50708 -0.00385 -0.00247 -0.01730 -0.01990 -1.52698 D17 0.00483 -0.00001 -0.00004 -0.00062 -0.00066 0.00417 D18 2.11258 -0.00063 -0.00240 -0.00610 -0.00847 2.10411 D19 -2.09337 -0.00315 -0.00201 -0.00722 -0.00932 -2.10269 D20 -0.10698 -0.00060 -0.00190 -0.01784 -0.01960 -0.12657 D21 -0.30085 0.00060 0.00049 0.00718 0.00763 -0.29322 D22 -2.32111 -0.00059 0.00023 -0.01295 -0.01256 -2.33367 D23 2.04337 -0.00086 -0.00025 -0.01522 -0.01529 2.02809 D24 -2.15834 0.00029 -0.00160 -0.00162 -0.00325 -2.16159 D25 -2.35221 0.00148 0.00079 0.02340 0.02397 -2.32824 D26 1.91071 0.00029 0.00053 0.00327 0.00378 1.91449 D27 -0.00799 0.00003 0.00005 0.00100 0.00106 -0.00693 D28 -0.01188 -0.00027 0.00016 0.01052 0.01067 -0.00121 D29 3.11218 -0.00074 -0.00272 0.01151 0.00875 3.12093 D30 -2.18800 0.00457 -0.00265 0.00798 0.00533 -2.18267 D31 0.93605 0.00410 -0.00553 0.00897 0.00341 0.93947 D32 1.98086 -0.00159 -0.00140 -0.00901 -0.01023 1.97063 D33 -1.17826 -0.00206 -0.00428 -0.00802 -0.01215 -1.19042 D34 2.08881 0.00321 0.00123 0.00670 0.00801 2.09681 D35 -2.11006 0.00066 0.00175 0.00636 0.00807 -2.10200 D36 2.14764 -0.00030 0.00146 0.00307 0.00458 2.15222 D37 -0.00798 0.00003 0.00005 0.00100 0.00105 -0.00693 D38 2.32555 -0.00135 0.00048 -0.02016 -0.01947 2.30608 D39 -1.92793 -0.00025 -0.00025 -0.00092 -0.00114 -1.92907 D40 0.08562 0.00053 0.00284 0.02034 0.02303 0.10866 D41 -2.07000 0.00086 0.00143 0.01826 0.01951 -2.05049 D42 0.26353 -0.00052 0.00186 -0.00289 -0.00101 0.26251 D43 2.29323 0.00058 0.00113 0.01634 0.01732 2.31055 D44 0.01179 0.00050 -0.00014 -0.01643 -0.01652 -0.00473 D45 -3.11578 0.00088 0.00215 -0.01716 -0.01493 -3.13071 D46 0.03628 -0.00161 -0.00643 -0.01504 -0.02142 0.01486 D47 -2.18949 0.00045 -0.00344 -0.00638 -0.00985 -2.19934 D48 -0.05893 0.00159 0.00638 0.01709 0.02342 -0.03550 D49 2.17567 -0.00051 0.00338 0.00755 0.01097 2.18664 D50 1.01143 0.00160 0.00371 0.01132 0.01501 1.02644 D51 3.10300 -0.00128 0.00076 -0.00293 -0.00216 3.10084 D52 -0.92175 -0.00316 -0.00212 -0.00105 -0.00313 -0.92488 D53 -2.10125 0.00200 0.00702 0.00045 0.00744 -2.09380 D54 -0.00968 -0.00088 0.00408 -0.01380 -0.00973 -0.01941 D55 2.24876 -0.00275 0.00120 -0.01192 -0.01069 2.23807 D56 0.00157 0.00000 -0.00006 0.00016 0.00009 0.00167 D57 -3.11094 0.00040 0.00330 -0.01188 -0.00857 -3.11951 D58 3.11228 -0.00043 -0.00360 0.01183 0.00822 3.12050 D59 -0.00023 -0.00002 -0.00024 -0.00021 -0.00044 -0.00067 D60 1.99033 0.00012 -0.00030 -0.00188 -0.00221 1.98812 D61 -1.25258 0.00000 0.00056 0.00946 0.01021 -1.24237 D62 2.99442 -0.00049 0.00109 0.00334 0.00441 2.99883 D63 0.87815 0.00190 0.00211 0.00138 0.00347 0.88162 D64 -2.02951 -0.00058 -0.00382 0.00110 -0.00279 -2.03230 D65 1.01076 -0.00070 -0.00297 0.01244 0.00964 1.02040 D66 -1.02543 -0.00118 -0.00244 0.00632 0.00384 -1.02159 D67 3.14149 0.00120 -0.00141 0.00436 0.00290 -3.13880 D68 -0.99496 -0.00168 -0.00393 -0.01311 -0.01704 -1.01200 D69 2.11939 -0.00207 -0.00709 -0.00190 -0.00896 2.11043 D70 -3.09618 0.00122 -0.00098 0.00203 0.00103 -3.09516 D71 0.01817 0.00083 -0.00414 0.01324 0.00910 0.02727 D72 0.92232 0.00312 0.00211 0.00007 0.00214 0.92446 D73 -2.24651 0.00273 -0.00105 0.01128 0.01021 -2.23630 D74 -1.98856 -0.00025 0.00004 0.00241 0.00248 -1.98608 D75 -0.88468 -0.00190 -0.00194 0.00041 -0.00151 -0.88619 D76 1.24512 -0.00010 -0.00011 -0.00795 -0.00824 1.23688 D77 -3.00187 0.00049 -0.00079 -0.00158 -0.00236 -3.00423 D78 2.02484 0.00054 0.00375 -0.00045 0.00335 2.02818 D79 3.12872 -0.00112 0.00177 -0.00245 -0.00065 3.12807 D80 -1.02467 0.00069 0.00360 -0.01081 -0.00737 -1.03204 D81 1.01153 0.00127 0.00292 -0.00445 -0.00149 1.01004 D82 0.00479 0.00000 -0.00004 -0.00060 -0.00064 0.00415 D83 0.39714 0.00209 -0.00143 -0.00541 -0.00686 0.39027 D84 -0.62269 0.00643 0.00258 0.00331 0.00589 -0.61680 D85 -2.75143 0.00322 0.00148 0.01547 0.01696 -2.73447 D86 1.48728 0.00272 -0.00002 0.00288 0.00288 1.49016 D87 -0.38446 -0.00208 0.00135 0.00396 0.00532 -0.37914 D88 0.00788 0.00001 -0.00004 -0.00085 -0.00089 0.00699 D89 -1.01195 0.00435 0.00397 0.00787 0.01186 -1.00009 D90 -3.14069 0.00114 0.00288 0.02003 0.02293 -3.11776 D91 1.09802 0.00064 0.00137 0.00744 0.00885 1.10687 D92 0.63160 -0.00638 -0.00275 -0.00500 -0.00775 0.62385 D93 1.02394 -0.00429 -0.00413 -0.00981 -0.01396 1.00998 D94 0.00411 0.00005 -0.00013 -0.00108 -0.00121 0.00290 D95 -2.12462 -0.00317 -0.00122 0.01107 0.00986 -2.11477 D96 2.11409 -0.00366 -0.00273 -0.00152 -0.00422 2.10986 D97 2.76093 -0.00318 -0.00194 -0.01690 -0.01886 2.74207 D98 -3.12992 -0.00109 -0.00333 -0.02171 -0.02508 3.12819 D99 2.13344 0.00325 0.00068 -0.01299 -0.01233 2.12111 D100 0.00470 0.00003 -0.00042 -0.00084 -0.00126 0.00345 D101 -2.03977 -0.00046 -0.00192 -0.01342 -0.01534 -2.05511 D102 -1.47676 -0.00273 -0.00020 -0.00445 -0.00467 -1.48143 D103 -1.08441 -0.00064 -0.00159 -0.00926 -0.01089 -1.09530 D104 -2.10424 0.00370 0.00242 -0.00054 0.00186 -2.10238 D105 2.05021 0.00049 0.00133 0.01161 0.01293 2.06314 D106 0.00573 -0.00001 -0.00018 -0.00097 -0.00115 0.00458 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.042814 0.001800 NO RMS Displacement 0.010179 0.001200 NO Predicted change in Energy=-1.966561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924841 -1.333485 1.378104 2 6 0 -2.040251 -0.396744 1.004149 3 6 0 -2.054667 -0.402392 -0.513464 4 6 0 -0.953429 -1.347786 -0.903081 5 8 0 -0.325337 -1.868835 0.233071 6 1 0 -3.006199 -0.688121 1.475347 7 1 0 -3.032758 -0.680689 -0.965521 8 8 0 -0.526946 -1.748762 -1.972881 9 8 0 -0.469669 -1.718726 2.441763 10 6 0 -0.409833 1.563831 0.901930 11 6 0 -1.691063 1.171352 1.544197 12 6 0 -1.702313 1.167478 -1.072146 13 6 0 -0.415636 1.560631 -0.443104 14 1 0 -1.673181 1.126038 -2.181424 15 1 0 0.442897 1.802733 -1.078675 16 1 0 0.454119 1.808304 1.529127 17 1 0 -1.651037 1.141577 2.653868 18 6 0 -2.838543 2.007436 1.001312 19 1 0 -2.749917 3.056210 1.384357 20 1 0 -3.805486 1.591515 1.388856 21 6 0 -2.843662 2.007099 -0.523467 22 1 0 -2.753976 3.055640 -0.907202 23 1 0 -3.815073 1.595457 -0.904596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503817 0.000000 3 C 2.391959 1.517692 0.000000 4 C 2.281409 2.392319 1.502763 0.000000 5 O 1.398966 2.388000 2.387122 1.398869 0.000000 6 H 2.181284 1.113546 2.223157 3.210288 3.181880 7 H 3.219011 2.223802 1.112865 2.184612 3.190367 8 O 3.399982 3.602881 2.505302 1.219484 2.218398 9 O 1.219411 2.506213 3.602544 3.399942 2.218487 10 C 2.981009 2.551973 2.928284 3.468584 3.498243 11 C 2.624669 1.694847 2.615883 3.588778 3.581479 12 C 3.586503 2.621448 1.703165 2.629822 3.580343 13 C 3.457166 2.926641 2.558287 2.993274 3.496656 14 H 4.390843 3.549856 2.294279 2.876110 4.076240 15 H 4.212164 3.916871 3.379328 3.450555 3.973823 16 H 3.434411 3.370418 3.918336 4.225841 3.976011 17 H 2.877649 2.288993 3.546653 4.397212 4.084155 18 C 3.868589 2.533251 2.952335 4.293936 4.683148 19 H 4.753983 3.545571 4.005874 5.277777 5.608932 20 H 4.105345 2.686490 3.264944 4.693261 5.041954 21 C 4.296202 2.959315 2.535402 3.869412 4.683715 22 H 5.275678 4.010190 3.549937 4.757327 5.607938 23 H 4.705619 3.280573 2.691359 4.105081 5.047164 6 7 8 9 10 6 H 0.000000 7 H 2.441024 0.000000 8 O 4.377435 2.904246 0.000000 9 O 2.903463 4.388227 4.415118 0.000000 10 C 3.484425 3.924918 4.387656 3.626272 0.000000 11 C 2.278588 3.395421 4.717210 3.263431 1.485967 12 C 3.410731 2.279732 3.270667 4.711385 2.392609 13 C 3.930440 3.485077 3.647559 4.368016 1.345050 14 H 4.294192 2.567320 3.101905 5.560124 3.360771 15 H 4.962222 4.273215 3.788576 5.062305 2.169566 16 H 4.267181 4.957486 5.087167 3.758488 1.095242 17 H 2.563820 4.281329 5.569959 3.101928 2.188189 18 C 2.742052 3.336491 5.319617 4.644432 2.470890 19 H 3.754194 4.423386 6.269003 5.396078 2.817077 20 H 2.417247 3.362010 5.762599 4.816014 3.430499 21 C 3.359448 2.730454 4.644832 5.320735 2.855131 22 H 4.444762 3.747170 5.401631 6.263242 3.315639 23 H 3.396047 2.407607 4.810073 5.776994 3.854892 11 12 13 14 15 11 C 0.000000 12 C 2.616370 0.000000 13 C 2.393244 1.485194 0.000000 14 H 3.725939 1.110434 2.189074 0.000000 15 H 3.439750 2.237301 1.095282 2.480273 0.000000 16 H 2.237798 3.439110 2.169680 4.331175 2.607833 17 H 1.110792 3.726456 3.360514 4.835367 4.330538 18 C 1.520023 2.509138 2.855950 3.502105 3.890514 19 H 2.167812 3.270961 3.320427 4.195202 4.222771 20 H 2.161355 3.264916 3.853325 4.184530 4.917528 21 C 2.510417 1.519437 2.470041 2.212491 3.339385 22 H 3.269508 2.167570 2.813943 2.552475 3.437903 23 H 3.269230 2.162172 3.430795 2.537389 4.266564 16 17 18 19 20 16 H 0.000000 17 H 2.478154 0.000000 18 C 3.340638 2.211520 0.000000 19 H 3.441521 2.546568 1.120047 0.000000 20 H 4.267424 2.538572 1.121677 1.805430 0.000000 21 C 3.889476 3.502419 1.524788 2.179270 2.180550 22 H 4.217039 4.190624 2.179061 2.291563 2.919112 23 H 4.918771 4.189477 2.180785 2.916790 2.293476 21 22 23 21 C 0.000000 22 H 1.120149 0.000000 23 H 1.121760 1.805012 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 1.460588 -1.140663 -0.197580 2 6 0 0.150766 -0.756190 -0.828462 3 6 0 0.152070 0.761491 -0.822926 4 6 0 1.465031 1.140742 -0.197947 5 8 0 2.195485 -0.001272 0.147123 6 1 0 0.022038 -1.213324 -1.835658 7 1 0 0.007680 1.227625 -1.823096 8 8 0 2.006551 2.206592 0.042590 9 8 0 1.996598 -2.208513 0.046045 10 6 0 -0.973824 -0.684144 1.461226 11 6 0 -1.139116 -1.307727 0.122600 12 6 0 -1.136672 1.308528 0.146952 13 6 0 -0.971473 0.660850 1.473234 14 1 0 -1.085469 2.417498 0.171989 15 1 0 -0.841365 1.283975 2.364543 16 1 0 -0.845359 -1.323748 2.340975 17 1 0 -1.097085 -2.417687 0.131636 18 6 0 -2.369901 -0.753473 -0.576287 19 1 0 -3.291757 -1.142291 -0.072793 20 1 0 -2.385217 -1.126396 -1.634046 21 6 0 -2.369644 0.771228 -0.559999 22 1 0 -3.289830 1.149103 -0.045023 23 1 0 -2.389661 1.166943 -1.609454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922259 0.8677386 0.6546568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1033053702 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=899367. SCF Done: E(RAM1) = -0.137882279870 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 0.9971 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 -0.001697402 0.000048404 0.000611920 2 6 0.012297782 0.053649251 0.019958010 3 6 0.012281298 0.054768352 -0.020765019 4 6 -0.001648188 0.000167012 -0.000804524 5 8 0.001402947 -0.001238653 0.000109149 6 1 0.001116038 0.000047438 -0.000485068 7 1 0.001126597 -0.000454857 0.000378035 8 8 0.000453881 -0.000016142 -0.001917684 9 8 0.000506638 -0.000013220 0.001933095 10 6 -0.000643432 -0.000813657 0.000395082 11 6 -0.011174065 -0.052416045 -0.018721172 12 6 -0.011532503 -0.053239698 0.019536661 13 6 -0.000595966 -0.000781636 -0.000339064 14 1 -0.000449060 -0.000427870 -0.000110812 15 1 0.000094684 0.000356355 0.000034972 16 1 0.000087213 0.000400832 -0.000039197 17 1 -0.000462945 -0.000434186 0.000152274 18 6 -0.001171369 -0.000703420 0.001106851 19 1 0.000627182 0.000119694 0.000200452 20 1 -0.000068780 0.000747960 -0.000223473 21 6 -0.001248279 -0.000549201 -0.001016798 22 1 0.000653287 0.000102260 -0.000232740 23 1 0.000044440 0.000681026 0.000239051 ------------------------------------------------------------------- Cartesian Forces: Max 0.054768352 RMS 0.014046489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030816551 RMS 0.004256370 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 17 18 19 20 DE= -2.30D-04 DEPred=-1.97D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.3993D-01 Trust test= 1.17D+00 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00808 0.00931 0.00951 0.01114 0.01487 Eigenvalues --- 0.02096 0.02275 0.02332 0.02457 0.02832 Eigenvalues --- 0.02970 0.03064 0.03234 0.03783 0.03968 Eigenvalues --- 0.04217 0.04489 0.05274 0.05745 0.06091 Eigenvalues --- 0.06390 0.06531 0.07107 0.07607 0.08425 Eigenvalues --- 0.08480 0.08828 0.10067 0.10355 0.10534 Eigenvalues --- 0.13773 0.14690 0.15993 0.16069 0.18757 Eigenvalues --- 0.23585 0.24995 0.26108 0.26656 0.27528 Eigenvalues --- 0.28142 0.29192 0.30884 0.30964 0.31012 Eigenvalues --- 0.31015 0.32149 0.33426 0.33564 0.33687 Eigenvalues --- 0.33715 0.36060 0.37149 0.38676 0.42936 Eigenvalues --- 0.47716 0.54576 0.61200 0.65874 0.96943 Eigenvalues --- 1.141601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.60158570D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29490 -0.18258 -0.14887 -0.11042 0.14698 Iteration 1 RMS(Cart)= 0.00546697 RMS(Int)= 0.00015259 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00014505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014505 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84180 -0.00040 -0.00066 0.00167 0.00089 2.84269 R2 2.64366 0.00379 -0.00064 0.00372 0.00346 2.64713 R3 2.30435 0.00188 -0.00047 0.00150 0.00103 2.30539 R4 2.86802 0.00500 0.00258 -0.00301 -0.00124 2.86678 R5 2.10430 0.00706 -0.00107 -0.00022 -0.00125 2.10304 R6 3.20280 -0.03027 0.00000 0.00000 0.00000 3.20280 R7 4.78715 -0.01205 0.00466 0.00710 0.01182 4.79897 R8 2.83981 -0.00039 -0.00073 0.00186 0.00101 2.84082 R9 2.10301 0.00711 -0.00136 -0.00022 -0.00155 2.10146 R10 3.21851 -0.03082 0.00000 0.00000 0.00001 3.21852 R11 4.79122 -0.01222 0.00453 0.00678 0.01139 4.80261 R12 2.64348 0.00391 -0.00073 0.00393 0.00358 2.64706 R13 2.30449 0.00185 -0.00045 0.00146 0.00102 2.30551 R14 4.30591 -0.01212 0.00131 0.00000 0.00127 4.30718 R15 5.18173 -0.00187 0.00670 0.01009 0.01675 5.19848 R16 4.30807 -0.01226 0.00124 -0.00001 0.00118 4.30925 R17 5.15981 -0.00178 0.00694 0.01087 0.01776 5.17757 R18 2.80807 -0.00253 -0.00098 -0.00018 -0.00119 2.80688 R19 2.54178 -0.00405 -0.00126 0.00336 0.00203 2.54381 R20 2.06971 0.00014 0.00010 0.00040 0.00049 2.07020 R21 2.09909 0.00015 -0.00072 0.00077 0.00005 2.09914 R22 2.87243 0.00698 0.00366 -0.00106 0.00261 2.87503 R23 2.80661 -0.00235 -0.00090 -0.00011 -0.00104 2.80557 R24 2.09842 0.00011 -0.00063 0.00060 -0.00003 2.09839 R25 2.87132 0.00708 0.00354 -0.00127 0.00227 2.87359 R26 2.06978 0.00013 0.00007 0.00041 0.00048 2.07026 R27 2.11658 0.00023 0.00067 -0.00051 0.00016 2.11674 R28 2.11966 -0.00030 -0.00079 -0.00104 -0.00183 2.11783 R29 2.88143 -0.00007 -0.00054 0.00059 0.00046 2.88190 R30 2.11677 0.00023 0.00072 -0.00059 0.00013 2.11691 R31 2.11982 -0.00037 -0.00062 -0.00132 -0.00194 2.11788 A1 1.93124 -0.00136 0.00129 -0.00251 -0.00169 1.92955 A2 2.33306 0.00000 -0.00076 0.00007 -0.00055 2.33252 A3 2.01871 0.00135 -0.00028 0.00243 0.00230 2.02101 A4 1.82697 0.00066 -0.00087 0.00197 0.00140 1.82837 A5 1.95539 -0.00016 -0.00581 -0.00477 -0.01074 1.94466 A6 2.54133 -0.00102 0.00604 0.00137 0.00769 2.54901 A7 1.99755 -0.00425 -0.00092 -0.00045 -0.00140 1.99614 A8 1.57022 -0.00053 -0.00010 0.00041 0.00045 1.57067 A9 1.82827 0.00068 -0.00078 0.00179 0.00130 1.82956 A10 1.99925 -0.00423 -0.00085 -0.00039 -0.00127 1.99798 A11 1.57416 -0.00052 -0.00056 0.00034 -0.00010 1.57406 A12 1.96213 -0.00027 -0.00480 -0.00500 -0.00998 1.95215 A13 2.54079 -0.00105 0.00502 0.00130 0.00663 2.54742 A14 1.93134 -0.00142 0.00130 -0.00253 -0.00170 1.92964 A15 2.33308 0.00003 -0.00084 0.00011 -0.00058 2.33250 A16 2.01862 0.00139 -0.00023 0.00241 0.00233 2.02095 A17 1.90691 0.00144 -0.00080 0.00128 0.00057 1.90748 A18 0.79341 -0.00870 -0.00072 -0.00005 -0.00074 0.79267 A19 0.80007 -0.00891 -0.00073 -0.00004 -0.00073 0.79934 A20 2.01293 -0.00078 0.00111 -0.00087 0.00026 2.01319 A21 2.08470 0.00055 0.00057 0.00068 0.00126 2.08596 A22 2.18534 0.00022 -0.00163 0.00022 -0.00140 2.18394 A23 2.34638 0.00012 -0.00263 -0.00103 -0.00363 2.34274 A24 1.59991 -0.00158 -0.00023 -0.00272 -0.00283 1.59708 A25 1.99084 -0.00003 0.00158 0.00236 0.00390 1.99473 A26 1.92970 0.00142 -0.00091 -0.00198 -0.00271 1.92699 A27 1.98094 -0.00238 0.00052 -0.00117 -0.00067 1.98027 A28 2.34673 0.00028 -0.00275 -0.00136 -0.00407 2.34266 A29 1.60258 -0.00168 -0.00017 -0.00282 -0.00290 1.59968 A30 1.99353 -0.00004 0.00133 0.00234 0.00363 1.99715 A31 1.93001 0.00133 -0.00081 -0.00183 -0.00245 1.92756 A32 1.98347 -0.00234 0.00066 -0.00120 -0.00055 1.98292 A33 2.01297 -0.00067 0.00108 -0.00076 0.00033 2.01330 A34 2.18507 0.00017 -0.00167 0.00021 -0.00144 2.18363 A35 2.08497 0.00049 0.00064 0.00055 0.00121 2.08618 A36 0.70700 -0.00674 -0.00108 -0.00217 -0.00322 0.70378 A37 2.61265 -0.00325 -0.00604 -0.00399 -0.01000 2.60265 A38 1.49007 0.00254 0.00160 0.00407 0.00575 1.49582 A39 1.57276 0.00048 0.00006 -0.00052 -0.00060 1.57217 A40 2.61835 -0.00071 0.00211 -0.00041 0.00150 2.61985 A41 1.07361 0.00069 0.00233 0.00497 0.00728 1.08089 A42 1.74412 -0.00051 -0.00073 -0.00125 -0.00205 1.74206 A43 1.91046 0.00344 -0.00585 -0.00215 -0.00785 1.90260 A44 1.90013 -0.00142 -0.00107 0.00187 0.00085 1.90098 A45 1.93860 -0.00272 0.00012 -0.00014 -0.00011 1.93849 A46 1.87262 -0.00060 0.00602 0.00039 0.00651 1.87913 A47 1.92033 0.00119 -0.00142 0.00146 -0.00026 1.92007 A48 1.92040 0.00017 0.00235 -0.00142 0.00102 1.92142 A49 0.71136 -0.00689 -0.00106 -0.00209 -0.00313 0.70823 A50 1.56602 0.00058 0.00060 -0.00022 0.00025 1.56627 A51 2.61799 -0.00330 -0.00610 -0.00415 -0.01019 2.60779 A52 1.49280 0.00249 0.00119 0.00352 0.00478 1.49758 A53 1.73386 -0.00040 -0.00008 -0.00049 -0.00063 1.73324 A54 2.62911 -0.00074 0.00174 -0.00119 0.00033 2.62944 A55 1.07446 0.00064 0.00205 0.00450 0.00652 1.08098 A56 1.93768 -0.00280 0.00041 -0.00010 0.00023 1.93791 A57 1.91072 0.00354 -0.00579 -0.00231 -0.00796 1.90276 A58 1.90183 -0.00146 -0.00111 0.00156 0.00049 1.90231 A59 1.91994 0.00113 -0.00165 0.00151 -0.00042 1.91952 A60 1.92063 0.00024 0.00212 -0.00120 0.00101 1.92164 A61 1.87176 -0.00056 0.00616 0.00055 0.00680 1.87856 D1 -0.00939 0.00055 -0.00421 -0.00019 -0.00444 -0.01382 D2 2.16502 -0.00434 -0.00931 -0.00227 -0.01158 2.15344 D3 -1.97169 0.00140 -0.00932 -0.00555 -0.01466 -1.98635 D4 -3.12974 0.00087 -0.00884 0.00037 -0.00854 -3.13829 D5 -0.95534 -0.00402 -0.01393 -0.00172 -0.01569 -0.97103 D6 1.19114 0.00172 -0.01394 -0.00499 -0.01876 1.17237 D7 0.00894 -0.00088 0.00861 0.00094 0.00960 0.01854 D8 3.13350 -0.00115 0.01234 0.00047 0.01287 -3.13681 D9 0.00613 -0.00002 -0.00143 -0.00055 -0.00198 0.00415 D10 2.16395 -0.00249 -0.00838 -0.00581 -0.01440 2.14955 D11 -2.58809 0.00113 -0.00664 -0.00297 -0.00996 -2.59805 D12 -2.14124 0.00230 0.00681 0.00431 0.01133 -2.12992 D13 0.01658 -0.00017 -0.00013 -0.00095 -0.00109 0.01549 D14 1.54773 0.00345 0.00160 0.00189 0.00335 1.55108 D15 2.59838 -0.00115 0.00508 0.00203 0.00747 2.60585 D16 -1.52698 -0.00362 -0.00186 -0.00323 -0.00495 -1.53193 D17 0.00417 0.00000 -0.00013 -0.00039 -0.00051 0.00366 D18 2.10411 -0.00067 0.00488 0.00130 0.00619 2.11030 D19 -2.10269 -0.00297 -0.00094 0.00001 -0.00089 -2.10358 D20 -0.12657 -0.00018 0.00319 0.00391 0.00685 -0.11972 D21 -0.29322 0.00072 0.01794 0.00996 0.02754 -0.26568 D22 -2.33367 -0.00026 0.00649 0.00458 0.01093 -2.32275 D23 2.02809 -0.00033 0.00418 0.00608 0.01001 2.03810 D24 -2.16159 0.00017 -0.00079 -0.00154 -0.00232 -2.16392 D25 -2.32824 0.00107 0.01396 0.00451 0.01837 -2.30987 D26 1.91449 0.00009 0.00251 -0.00086 0.00175 1.91624 D27 -0.00693 0.00003 0.00020 0.00063 0.00084 -0.00610 D28 -0.00121 -0.00050 0.00667 0.00117 0.00788 0.00667 D29 3.12093 -0.00088 0.01145 0.00034 0.01187 3.13279 D30 -2.18267 0.00445 0.01111 0.00347 0.01460 -2.16807 D31 0.93947 0.00407 0.01589 0.00265 0.01859 0.95805 D32 1.97063 -0.00132 0.01012 0.00605 0.01597 1.98661 D33 -1.19042 -0.00170 0.01490 0.00522 0.01996 -1.17045 D34 2.09681 0.00308 0.00060 0.00055 0.00111 2.09792 D35 -2.10200 0.00069 -0.00443 -0.00116 -0.00559 -2.10759 D36 2.15222 -0.00023 0.00094 0.00240 0.00333 2.15555 D37 -0.00693 0.00003 0.00020 0.00063 0.00083 -0.00609 D38 2.30608 -0.00097 -0.01279 -0.00261 -0.01532 2.29076 D39 -1.92907 -0.00008 -0.00182 0.00193 0.00000 -1.92908 D40 0.10866 0.00010 -0.00175 -0.00256 -0.00406 0.10459 D41 -2.05049 0.00036 -0.00249 -0.00433 -0.00656 -2.05705 D42 0.26251 -0.00064 -0.01548 -0.00757 -0.02271 0.23980 D43 2.31055 0.00025 -0.00451 -0.00303 -0.00739 2.30316 D44 -0.00473 0.00086 -0.00958 -0.00133 -0.01097 -0.01570 D45 -3.13071 0.00118 -0.01343 -0.00066 -0.01415 3.13832 D46 0.01486 -0.00138 0.00075 -0.00096 -0.00020 0.01466 D47 -2.19934 0.00054 0.00044 -0.00055 -0.00011 -2.19946 D48 -0.03550 0.00135 -0.00016 0.00246 0.00228 -0.03322 D49 2.18664 -0.00060 -0.00031 0.00159 0.00129 2.18793 D50 1.02644 0.00152 -0.00011 0.00156 0.00142 1.02786 D51 3.10084 -0.00115 -0.00097 -0.00105 -0.00202 3.09881 D52 -0.92488 -0.00321 0.00041 -0.00243 -0.00203 -0.92691 D53 -2.09380 0.00205 -0.00586 0.00036 -0.00552 -2.09932 D54 -0.01941 -0.00062 -0.00671 -0.00226 -0.00896 -0.02837 D55 2.23807 -0.00268 -0.00534 -0.00364 -0.00897 2.22909 D56 0.00167 0.00000 0.00009 -0.00026 -0.00017 0.00150 D57 -3.11951 0.00056 -0.00632 -0.00078 -0.00709 -3.12659 D58 3.12050 -0.00056 0.00623 0.00103 0.00726 3.12776 D59 -0.00067 -0.00001 -0.00018 0.00051 0.00034 -0.00033 D60 1.98812 0.00018 -0.00194 0.00024 -0.00183 1.98629 D61 -1.24237 0.00005 0.00488 0.00290 0.00803 -1.23434 D62 2.99883 -0.00037 0.00159 0.00257 0.00417 3.00300 D63 0.88162 0.00208 -0.00074 0.00320 0.00241 0.88403 D64 -2.03230 -0.00063 -0.00004 0.00076 0.00061 -2.03169 D65 1.02040 -0.00076 0.00679 0.00342 0.01048 1.03087 D66 -1.02159 -0.00118 0.00350 0.00310 0.00661 -1.01498 D67 -3.13880 0.00126 0.00116 0.00373 0.00485 -3.13395 D68 -1.01200 -0.00160 -0.00059 -0.00191 -0.00246 -1.01446 D69 2.11043 -0.00212 0.00542 -0.00143 0.00401 2.11444 D70 -3.09516 0.00111 0.00069 0.00129 0.00198 -3.09317 D71 0.02727 0.00058 0.00669 0.00178 0.00846 0.03573 D72 0.92446 0.00321 -0.00077 0.00259 0.00182 0.92628 D73 -2.23630 0.00269 0.00523 0.00307 0.00830 -2.22801 D74 -1.98608 -0.00030 0.00196 0.00016 0.00223 -1.98385 D75 -0.88619 -0.00208 0.00133 -0.00224 -0.00086 -0.88706 D76 1.23688 -0.00013 -0.00433 -0.00196 -0.00653 1.23035 D77 -3.00423 0.00037 -0.00087 -0.00171 -0.00259 -3.00682 D78 2.02818 0.00058 0.00017 -0.00044 -0.00016 2.02802 D79 3.12807 -0.00120 -0.00046 -0.00284 -0.00325 3.12482 D80 -1.03204 0.00076 -0.00611 -0.00255 -0.00892 -1.04096 D81 1.01004 0.00125 -0.00266 -0.00231 -0.00498 1.00506 D82 0.00415 0.00000 -0.00012 -0.00039 -0.00051 0.00364 D83 0.39027 0.00231 -0.00083 -0.00132 -0.00210 0.38818 D84 -0.61680 0.00637 0.00098 0.00222 0.00321 -0.61359 D85 -2.73447 0.00300 0.00907 0.00418 0.01334 -2.72113 D86 1.49016 0.00286 0.00129 0.00332 0.00464 1.49480 D87 -0.37914 -0.00230 0.00047 0.00030 0.00072 -0.37842 D88 0.00699 0.00002 -0.00024 -0.00063 -0.00087 0.00612 D89 -1.00009 0.00407 0.00157 0.00291 0.00443 -0.99565 D90 -3.11776 0.00070 0.00966 0.00487 0.01456 -3.10319 D91 1.10687 0.00056 0.00188 0.00401 0.00587 1.11274 D92 0.62385 -0.00631 -0.00145 -0.00326 -0.00472 0.61914 D93 1.00998 -0.00400 -0.00216 -0.00419 -0.00630 1.00367 D94 0.00290 0.00006 -0.00034 -0.00065 -0.00100 0.00191 D95 -2.11477 -0.00331 0.00774 0.00130 0.00913 -2.10563 D96 2.10986 -0.00345 -0.00004 0.00044 0.00044 2.11030 D97 2.74207 -0.00297 -0.00967 -0.00508 -0.01483 2.72723 D98 3.12819 -0.00066 -0.01038 -0.00601 -0.01642 3.11177 D99 2.12111 0.00339 -0.00856 -0.00247 -0.01112 2.11000 D100 0.00345 0.00003 -0.00048 -0.00051 -0.00099 0.00246 D101 -2.05511 -0.00012 -0.00826 -0.00137 -0.00968 -2.06479 D102 -1.48143 -0.00287 -0.00178 -0.00458 -0.00639 -1.48781 D103 -1.09530 -0.00056 -0.00249 -0.00551 -0.00797 -1.10328 D104 -2.10238 0.00349 -0.00067 -0.00197 -0.00267 -2.10504 D105 2.06314 0.00013 0.00741 -0.00001 0.00746 2.07060 D106 0.00458 -0.00002 -0.00037 -0.00087 -0.00124 0.00335 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.033533 0.001800 NO RMS Displacement 0.005460 0.001200 NO Predicted change in Energy=-8.024936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926153 -1.341786 1.380278 2 6 0 -2.034645 -0.397142 1.003743 3 6 0 -2.048760 -0.402980 -0.513216 4 6 0 -0.952416 -1.354224 -0.904452 5 8 0 -0.333561 -1.886580 0.233861 6 1 0 -2.998940 -0.694376 1.473100 7 1 0 -3.024586 -0.688265 -0.963798 8 8 0 -0.522347 -1.748545 -1.975901 9 8 0 -0.470481 -1.723183 2.445733 10 6 0 -0.413429 1.566831 0.901896 11 6 0 -1.693050 1.172324 1.544667 12 6 0 -1.705223 1.168448 -1.073020 13 6 0 -0.419727 1.563745 -0.444209 14 1 0 -1.679399 1.124239 -2.182259 15 1 0 0.437476 1.813780 -1.078941 16 1 0 0.449543 1.819407 1.527685 17 1 0 -1.655880 1.139423 2.654376 18 6 0 -2.840262 2.011191 1.001647 19 1 0 -2.738723 3.059204 1.383810 20 1 0 -3.807302 1.599519 1.390684 21 6 0 -2.846237 2.010068 -0.523375 22 1 0 -2.745094 3.057561 -0.907326 23 1 0 -3.817608 1.601100 -0.904461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504289 0.000000 3 C 2.393099 1.517036 0.000000 4 C 2.284915 2.393415 1.503297 0.000000 5 O 1.400799 2.388479 2.387698 1.400764 0.000000 6 H 2.173523 1.112882 2.221082 3.205685 3.171956 7 H 3.213285 2.221700 1.112047 2.177364 3.179931 8 O 3.404769 3.604389 2.505979 1.220021 2.222103 9 O 1.219957 2.506857 3.604065 3.404722 2.222121 10 C 2.991954 2.548706 2.925236 3.476487 3.518337 11 C 2.633610 1.694848 2.615912 3.595855 3.594901 12 C 3.595399 2.621552 1.703169 2.637993 3.594800 13 C 3.468044 2.923971 2.554705 3.001687 3.517377 14 H 4.397763 3.548437 2.292276 2.881679 4.088269 15 H 4.226682 3.916266 3.378675 3.463885 4.001326 16 H 3.450711 3.370281 3.917372 4.237065 4.002696 17 H 2.883093 2.286719 3.544997 4.402090 4.094400 18 C 3.879386 2.539506 2.957957 4.303859 4.697411 19 H 4.759636 3.547746 4.007677 5.282555 5.618538 20 H 4.117330 2.697905 3.275257 4.705595 5.055492 21 C 4.306454 2.964023 2.541432 3.879464 4.697958 22 H 5.281660 4.011470 3.551837 4.762095 5.618036 23 H 4.716050 3.288339 2.701525 4.116221 5.059474 6 7 8 9 10 6 H 0.000000 7 H 2.437040 0.000000 8 O 4.374973 2.899957 0.000000 9 O 2.897855 4.383995 4.422011 0.000000 10 C 3.481981 3.922297 4.391503 3.634678 0.000000 11 C 2.279262 3.395169 4.721909 3.269642 1.485335 12 C 3.409771 2.280358 3.274635 4.718871 2.393268 13 C 3.927788 3.482358 3.650736 4.377013 1.346124 14 H 4.290710 2.565024 3.103907 5.566651 3.363120 15 H 4.961120 4.273098 3.796835 5.075217 2.169963 16 H 4.267800 4.956358 5.094111 3.773487 1.095503 17 H 2.561648 4.278432 5.573574 3.105354 2.190331 18 C 2.750916 3.344251 5.326738 4.652613 2.469195 19 H 3.763648 4.431310 6.270123 5.398503 2.804712 20 H 2.433556 3.374935 5.773592 4.825749 3.429046 21 C 3.365003 2.739851 4.651609 5.328883 2.854192 22 H 4.450606 3.756663 5.401954 6.266768 3.306391 23 H 3.404736 2.423551 4.819425 5.786012 3.853899 11 12 13 14 15 11 C 0.000000 12 C 2.617718 0.000000 13 C 2.393782 1.484642 0.000000 14 H 3.727261 1.110420 2.191063 0.000000 15 H 3.440048 2.237777 1.095536 2.484741 0.000000 16 H 2.238238 3.439539 2.170106 4.333513 2.606660 17 H 1.110819 3.727836 3.362939 4.836716 4.332962 18 C 1.521402 2.510533 2.854768 3.503076 3.887337 19 H 2.163244 3.267889 3.309955 4.193222 4.207668 20 H 2.162468 3.267170 3.852763 4.185664 4.915598 21 C 2.511664 1.520640 2.468486 2.213165 3.336159 22 H 3.266984 2.162761 2.802373 2.549293 3.421286 23 H 3.270447 2.162816 3.429114 2.536159 4.263968 16 17 18 19 20 16 H 0.000000 17 H 2.482865 0.000000 18 C 3.337112 2.212296 0.000000 19 H 3.423863 2.544100 1.120129 0.000000 20 H 4.264721 2.537168 1.120710 1.809029 0.000000 21 C 3.886562 3.503295 1.525034 2.179358 2.180785 22 H 4.203333 4.189435 2.179019 2.291146 2.921476 23 H 4.916460 4.189456 2.180970 2.919974 2.295170 21 22 23 21 C 0.000000 22 H 1.120218 0.000000 23 H 1.120734 1.808749 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 1.467601 -1.141910 -0.196165 2 6 0 0.154407 -0.756877 -0.820790 3 6 0 0.154880 0.760156 -0.817320 4 6 0 1.469613 1.143004 -0.196992 5 8 0 2.206763 0.000039 0.138243 6 1 0 0.034144 -1.213752 -1.828415 7 1 0 0.019543 1.223227 -1.819267 8 8 0 2.005223 2.211188 0.049090 9 8 0 2.000574 -2.210820 0.052163 10 6 0 -0.981861 -0.682538 1.459401 11 6 0 -1.141390 -1.308745 0.122002 12 6 0 -1.141290 1.308899 0.141641 13 6 0 -0.980826 0.663551 1.469021 14 1 0 -1.089767 2.417954 0.160987 15 1 0 -0.860828 1.287235 2.361668 16 1 0 -0.862565 -1.319357 2.342781 17 1 0 -1.096866 -2.418650 0.128899 18 6 0 -2.373553 -0.756318 -0.578900 19 1 0 -3.290233 -1.144330 -0.065254 20 1 0 -2.390308 -1.132335 -1.634514 21 6 0 -2.374078 0.768661 -0.565978 22 1 0 -3.290005 1.146712 -0.043441 23 1 0 -2.394622 1.162747 -1.614939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915892 0.8645967 0.6519630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7848071748 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=899367. SCF Done: E(RAM1) = -0.137961032302 A.U. after 11 cycles Convg = 0.8678D-08 -V/T = 0.9971 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 -0.000196106 0.000504770 -0.000395840 2 6 0.011698773 0.053169997 0.020243266 3 6 0.011866588 0.054379932 -0.021057635 4 6 -0.000228340 0.000506400 0.000194549 5 8 0.000304886 -0.000218349 0.000072389 6 1 0.000180796 0.000453078 -0.000273283 7 1 0.000152671 -0.000094848 0.000145252 8 8 -0.000075003 0.000092193 -0.000056182 9 8 -0.000077905 0.000080883 0.000090743 10 6 -0.000074586 -0.000143213 -0.000850266 11 6 -0.011250209 -0.053378627 -0.019074076 12 6 -0.011443126 -0.054204616 0.019998004 13 6 -0.000025360 -0.000132145 0.000882664 14 1 -0.000252637 -0.000201777 -0.000061094 15 1 -0.000021319 0.000061051 0.000107354 16 1 -0.000029253 0.000090025 -0.000115726 17 1 -0.000249322 -0.000179695 0.000075297 18 6 0.000338925 -0.001483553 0.000977519 19 1 -0.000091620 0.000176889 0.000167314 20 1 -0.000356019 0.000808170 -0.000053841 21 6 0.000224329 -0.001224728 -0.000871190 22 1 -0.000092066 0.000179244 -0.000205970 23 1 -0.000304094 0.000758918 0.000060753 ------------------------------------------------------------------- Cartesian Forces: Max 0.054379932 RMS 0.014108335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031196858 RMS 0.004293256 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 16 17 18 19 20 21 DE= -7.88D-05 DEPred=-8.02D-05 R= 9.81D-01 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0415D-01 Trust test= 9.81D-01 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00764 0.00898 0.00943 0.01036 0.01490 Eigenvalues --- 0.02097 0.02273 0.02302 0.02444 0.02834 Eigenvalues --- 0.02969 0.03268 0.03623 0.03797 0.03991 Eigenvalues --- 0.04253 0.04504 0.05374 0.05751 0.06051 Eigenvalues --- 0.06369 0.06525 0.06902 0.07579 0.08411 Eigenvalues --- 0.08472 0.08798 0.10197 0.10326 0.10572 Eigenvalues --- 0.13810 0.15149 0.15997 0.16039 0.18771 Eigenvalues --- 0.23559 0.24997 0.25949 0.26433 0.27895 Eigenvalues --- 0.28176 0.29179 0.30889 0.30901 0.31012 Eigenvalues --- 0.31013 0.32368 0.33493 0.33565 0.33687 Eigenvalues --- 0.33827 0.36575 0.37282 0.38692 0.42937 Eigenvalues --- 0.47721 0.53186 0.59396 0.65644 0.96943 Eigenvalues --- 1.115181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.25897163D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92834 0.25154 -0.33368 0.10489 0.04890 Iteration 1 RMS(Cart)= 0.00227027 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84269 -0.00107 -0.00036 -0.00114 -0.00150 2.84120 R2 2.64713 0.00199 0.00014 -0.00021 -0.00008 2.64704 R3 2.30539 0.00002 0.00020 -0.00011 0.00008 2.30547 R4 2.86678 0.00380 0.00238 0.00122 0.00361 2.87039 R5 2.10304 0.00773 -0.00128 -0.00026 -0.00154 2.10150 R6 3.20280 -0.03065 0.00000 0.00000 0.00000 3.20279 R7 4.79897 -0.01250 -0.00093 0.00178 0.00087 4.79985 R8 2.84082 -0.00106 -0.00040 -0.00110 -0.00149 2.83933 R9 2.10146 0.00781 -0.00124 -0.00029 -0.00153 2.09994 R10 3.21852 -0.03120 0.00000 0.00000 0.00000 3.21852 R11 4.80261 -0.01263 -0.00099 0.00151 0.00055 4.80316 R12 2.64706 0.00206 0.00012 -0.00004 0.00007 2.64713 R13 2.30551 -0.00001 0.00021 -0.00016 0.00005 2.30556 R14 4.30718 -0.01195 0.00232 -0.00087 0.00146 4.30864 R15 5.19848 -0.00228 0.00297 0.00060 0.00356 5.20204 R16 4.30925 -0.01207 0.00231 -0.00047 0.00185 4.31111 R17 5.17757 -0.00215 0.00305 0.00135 0.00440 5.18197 R18 2.80688 -0.00206 -0.00056 0.00016 -0.00040 2.80647 R19 2.54381 -0.00543 0.00013 -0.00157 -0.00143 2.54238 R20 2.07020 -0.00007 0.00009 -0.00020 -0.00011 2.07009 R21 2.09914 0.00007 -0.00027 0.00040 0.00012 2.09927 R22 2.87503 0.00715 -0.00091 0.00031 -0.00062 2.87441 R23 2.80557 -0.00192 -0.00055 0.00023 -0.00032 2.80525 R24 2.09839 0.00006 -0.00023 0.00032 0.00008 2.09847 R25 2.87359 0.00732 -0.00083 0.00032 -0.00053 2.87306 R26 2.07026 -0.00006 0.00008 -0.00019 -0.00010 2.07016 R27 2.11674 0.00021 0.00020 0.00041 0.00062 2.11736 R28 2.11783 -0.00001 -0.00056 0.00034 -0.00023 2.11761 R29 2.88190 0.00010 -0.00033 0.00212 0.00178 2.88368 R30 2.11691 0.00023 0.00022 0.00045 0.00067 2.11757 R31 2.11788 -0.00003 -0.00059 0.00030 -0.00030 2.11758 A1 1.92955 -0.00109 0.00075 0.00062 0.00141 1.93096 A2 2.33252 0.00039 -0.00100 -0.00061 -0.00157 2.33095 A3 2.02101 0.00069 0.00012 0.00002 0.00018 2.02119 A4 1.82837 0.00039 -0.00059 -0.00035 -0.00094 1.82743 A5 1.94466 0.00019 0.00233 0.00036 0.00270 1.94736 A6 2.54901 -0.00118 -0.00384 0.00026 -0.00358 2.54543 A7 1.99614 -0.00422 -0.00014 0.00024 0.00010 1.99624 A8 1.57067 -0.00038 -0.00030 0.00005 -0.00025 1.57042 A9 1.82956 0.00042 -0.00041 -0.00023 -0.00065 1.82891 A10 1.99798 -0.00421 -0.00020 0.00049 0.00029 1.99827 A11 1.57406 -0.00039 -0.00027 0.00014 -0.00013 1.57393 A12 1.95215 0.00006 0.00205 -0.00008 0.00198 1.95413 A13 2.54742 -0.00117 -0.00373 -0.00009 -0.00382 2.54360 A14 1.92964 -0.00114 0.00066 0.00047 0.00117 1.93081 A15 2.33250 0.00043 -0.00098 -0.00047 -0.00141 2.33109 A16 2.02095 0.00070 0.00021 0.00001 0.00025 2.02120 A17 1.90748 0.00143 -0.00051 -0.00049 -0.00100 1.90648 A18 0.79267 -0.00887 -0.00119 0.00033 -0.00086 0.79181 A19 0.79934 -0.00909 -0.00118 0.00015 -0.00103 0.79832 A20 2.01319 -0.00080 0.00007 0.00015 0.00022 2.01341 A21 2.08596 0.00050 0.00016 0.00035 0.00050 2.08646 A22 2.18394 0.00029 -0.00017 -0.00050 -0.00069 2.18325 A23 2.34274 0.00030 -0.00098 0.00018 -0.00081 2.34194 A24 1.59708 -0.00147 -0.00091 -0.00148 -0.00238 1.59470 A25 1.99473 -0.00028 0.00058 0.00137 0.00194 1.99667 A26 1.92699 0.00172 0.00035 -0.00018 0.00019 1.92718 A27 1.98027 -0.00246 0.00021 -0.00084 -0.00061 1.97966 A28 2.34266 0.00047 -0.00106 -0.00004 -0.00111 2.34155 A29 1.59968 -0.00159 -0.00088 -0.00178 -0.00265 1.59703 A30 1.99715 -0.00028 0.00057 0.00138 0.00194 1.99910 A31 1.92756 0.00162 0.00038 0.00005 0.00044 1.92800 A32 1.98292 -0.00243 0.00023 -0.00074 -0.00049 1.98243 A33 2.01330 -0.00070 0.00003 0.00021 0.00025 2.01354 A34 2.18363 0.00025 -0.00017 -0.00048 -0.00066 2.18297 A35 2.08618 0.00044 0.00018 0.00027 0.00044 2.08662 A36 0.70378 -0.00671 0.00019 -0.00050 -0.00031 0.70347 A37 2.60265 -0.00300 -0.00028 -0.00075 -0.00105 2.60160 A38 1.49582 0.00260 0.00006 0.00320 0.00326 1.49908 A39 1.57217 0.00034 0.00028 -0.00014 0.00014 1.57230 A40 2.61985 -0.00055 0.00070 -0.00029 0.00039 2.62024 A41 1.08089 0.00059 0.00055 0.00332 0.00387 1.08476 A42 1.74206 -0.00057 -0.00005 -0.00022 -0.00026 1.74180 A43 1.90260 0.00367 -0.00055 -0.00026 -0.00081 1.90179 A44 1.90098 -0.00129 0.00032 0.00274 0.00305 1.90403 A45 1.93849 -0.00297 0.00014 -0.00041 -0.00026 1.93823 A46 1.87913 -0.00075 0.00081 -0.00213 -0.00130 1.87782 A47 1.92007 0.00109 -0.00070 0.00046 -0.00027 1.91980 A48 1.92142 0.00033 0.00002 -0.00043 -0.00041 1.92100 A49 0.70823 -0.00687 0.00022 -0.00043 -0.00021 0.70802 A50 1.56627 0.00043 0.00029 -0.00004 0.00025 1.56652 A51 2.60779 -0.00305 -0.00035 -0.00073 -0.00110 2.60670 A52 1.49758 0.00257 0.00010 0.00278 0.00288 1.50046 A53 1.73324 -0.00046 0.00003 0.00021 0.00026 1.73349 A54 2.62944 -0.00059 0.00070 -0.00081 -0.00013 2.62930 A55 1.08098 0.00055 0.00058 0.00299 0.00358 1.08456 A56 1.93791 -0.00308 0.00018 -0.00065 -0.00046 1.93745 A57 1.90276 0.00379 -0.00067 -0.00026 -0.00092 1.90183 A58 1.90231 -0.00132 0.00033 0.00271 0.00304 1.90535 A59 1.91952 0.00103 -0.00077 0.00055 -0.00026 1.91926 A60 1.92164 0.00040 0.00004 -0.00031 -0.00027 1.92137 A61 1.87856 -0.00073 0.00091 -0.00206 -0.00113 1.87744 D1 -0.01382 0.00048 -0.00101 0.00091 -0.00010 -0.01392 D2 2.15344 -0.00432 -0.00018 0.00118 0.00098 2.15442 D3 -1.98635 0.00165 0.00409 0.00118 0.00527 -1.98108 D4 -3.13829 0.00090 -0.00040 -0.00155 -0.00195 -3.14024 D5 -0.97103 -0.00390 0.00042 -0.00128 -0.00087 -0.97189 D6 1.17237 0.00208 0.00469 -0.00128 0.00342 1.17579 D7 0.01854 -0.00079 0.00155 -0.00096 0.00059 0.01913 D8 -3.13681 -0.00113 0.00105 0.00101 0.00205 -3.13476 D9 0.00415 0.00001 0.00012 -0.00052 -0.00040 0.00375 D10 2.14955 -0.00219 0.00228 -0.00048 0.00181 2.15136 D11 -2.59805 0.00134 0.00465 -0.00038 0.00427 -2.59378 D12 -2.12992 0.00203 -0.00229 -0.00086 -0.00316 -2.13308 D13 0.01549 -0.00017 -0.00013 -0.00082 -0.00096 0.01453 D14 1.55108 0.00336 0.00223 -0.00073 0.00150 1.55257 D15 2.60585 -0.00134 -0.00459 -0.00035 -0.00495 2.60090 D16 -1.53193 -0.00354 -0.00243 -0.00032 -0.00275 -1.53467 D17 0.00366 -0.00001 -0.00007 -0.00022 -0.00029 0.00337 D18 2.11030 -0.00079 -0.00163 0.00066 -0.00099 2.10931 D19 -2.10358 -0.00308 -0.00079 0.00062 -0.00017 -2.10375 D20 -0.11972 -0.00036 -0.00414 0.00007 -0.00405 -0.12378 D21 -0.26568 0.00034 -0.00278 0.00028 -0.00251 -0.26819 D22 -2.32275 -0.00050 -0.00442 -0.00055 -0.00496 -2.32771 D23 2.03810 -0.00074 -0.00441 -0.00004 -0.00445 2.03365 D24 -2.16392 0.00041 0.00039 0.00048 0.00088 -2.16304 D25 -2.30987 0.00112 0.00174 0.00069 0.00242 -2.30745 D26 1.91624 0.00028 0.00011 -0.00014 -0.00003 1.91622 D27 -0.00610 0.00003 0.00012 0.00037 0.00048 -0.00561 D28 0.00667 -0.00049 0.00080 -0.00002 0.00077 0.00744 D29 3.13279 -0.00093 0.00112 0.00066 0.00177 3.13457 D30 -2.16807 0.00439 0.00008 -0.00042 -0.00033 -2.16841 D31 0.95805 0.00394 0.00041 0.00026 0.00067 0.95872 D32 1.98661 -0.00162 -0.00392 -0.00023 -0.00414 1.98247 D33 -1.17045 -0.00206 -0.00359 0.00045 -0.00314 -1.17359 D34 2.09792 0.00318 0.00094 -0.00005 0.00089 2.09881 D35 -2.10759 0.00078 0.00178 -0.00006 0.00172 -2.10587 D36 2.15555 -0.00047 -0.00012 -0.00036 -0.00049 2.15506 D37 -0.00609 0.00003 0.00012 0.00037 0.00048 -0.00561 D38 2.29076 -0.00101 -0.00179 0.00053 -0.00124 2.28951 D39 -1.92908 -0.00025 0.00011 0.00076 0.00086 -1.92821 D40 0.10459 0.00026 0.00401 -0.00007 0.00393 0.10852 D41 -2.05705 0.00076 0.00425 0.00065 0.00490 -2.05215 D42 0.23980 -0.00029 0.00234 0.00082 0.00317 0.24297 D43 2.30316 0.00048 0.00424 0.00105 0.00528 2.30843 D44 -0.01570 0.00079 -0.00146 0.00061 -0.00085 -0.01655 D45 3.13832 0.00115 -0.00171 0.00007 -0.00164 3.13668 D46 0.01466 -0.00145 -0.00137 0.00047 -0.00090 0.01377 D47 -2.19946 0.00059 -0.00039 -0.00001 -0.00043 -2.19989 D48 -0.03322 0.00141 0.00160 0.00056 0.00216 -0.03106 D49 2.18793 -0.00066 0.00056 0.00051 0.00111 2.18904 D50 1.02786 0.00144 0.00123 0.00010 0.00132 1.02918 D51 3.09881 -0.00120 -0.00060 -0.00045 -0.00105 3.09776 D52 -0.92691 -0.00333 0.00052 -0.00061 -0.00008 -0.92699 D53 -2.09932 0.00214 -0.00093 -0.00024 -0.00117 -2.10050 D54 -0.02837 -0.00049 -0.00276 -0.00078 -0.00354 -0.03191 D55 2.22909 -0.00263 -0.00164 -0.00094 -0.00257 2.22652 D56 0.00150 0.00000 0.00005 -0.00010 -0.00004 0.00146 D57 -3.12659 0.00073 -0.00229 0.00005 -0.00222 -3.12882 D58 3.12776 -0.00075 0.00237 0.00027 0.00262 3.13038 D59 -0.00033 -0.00001 0.00002 0.00042 0.00044 0.00011 D60 1.98629 0.00029 0.00005 0.00044 0.00049 1.98678 D61 -1.23434 0.00017 0.00074 0.00046 0.00121 -1.23313 D62 3.00300 -0.00027 -0.00011 0.00161 0.00150 3.00450 D63 0.88403 0.00206 -0.00043 0.00060 0.00016 0.88419 D64 -2.03169 -0.00068 0.00135 0.00146 0.00281 -2.02887 D65 1.03087 -0.00080 0.00205 0.00148 0.00353 1.03440 D66 -1.01498 -0.00124 0.00120 0.00264 0.00383 -1.01115 D67 -3.13395 0.00109 0.00087 0.00162 0.00249 -3.13146 D68 -1.01446 -0.00153 -0.00139 -0.00042 -0.00180 -1.01625 D69 2.11444 -0.00222 0.00080 -0.00056 0.00025 2.11469 D70 -3.09317 0.00115 0.00051 0.00086 0.00137 -3.09180 D71 0.03573 0.00046 0.00269 0.00071 0.00341 0.03914 D72 0.92628 0.00332 -0.00067 0.00065 -0.00003 0.92625 D73 -2.22801 0.00263 0.00151 0.00051 0.00202 -2.22599 D74 -1.98385 -0.00043 0.00011 -0.00031 -0.00020 -1.98405 D75 -0.88706 -0.00207 0.00058 0.00015 0.00073 -0.88633 D76 1.23035 -0.00025 -0.00073 0.00025 -0.00049 1.22986 D77 -3.00682 0.00027 0.00019 -0.00085 -0.00065 -3.00747 D78 2.02802 0.00061 -0.00123 -0.00164 -0.00288 2.02514 D79 3.12482 -0.00104 -0.00077 -0.00118 -0.00195 3.12287 D80 -1.04096 0.00078 -0.00208 -0.00108 -0.00317 -1.04413 D81 1.00506 0.00130 -0.00116 -0.00217 -0.00333 1.00173 D82 0.00364 -0.00001 -0.00006 -0.00022 -0.00028 0.00335 D83 0.38818 0.00244 -0.00049 -0.00052 -0.00101 0.38717 D84 -0.61359 0.00629 -0.00042 -0.00003 -0.00045 -0.61404 D85 -2.72113 0.00286 0.00083 0.00035 0.00118 -2.71996 D86 1.49480 0.00287 0.00014 0.00274 0.00288 1.49769 D87 -0.37842 -0.00244 0.00034 -0.00013 0.00022 -0.37820 D88 0.00612 0.00001 -0.00008 -0.00043 -0.00051 0.00561 D89 -0.99565 0.00385 -0.00001 0.00006 0.00005 -0.99560 D90 -3.10319 0.00043 0.00123 0.00044 0.00168 -3.10152 D91 1.11274 0.00044 0.00055 0.00283 0.00338 1.11613 D92 0.61914 -0.00623 0.00027 -0.00069 -0.00043 0.61871 D93 1.00367 -0.00379 -0.00015 -0.00100 -0.00115 1.00252 D94 0.00191 0.00006 -0.00008 -0.00051 -0.00059 0.00131 D95 -2.10563 -0.00337 0.00116 -0.00012 0.00103 -2.10460 D96 2.11030 -0.00335 0.00048 0.00226 0.00274 2.11304 D97 2.72723 -0.00285 -0.00082 -0.00098 -0.00179 2.72544 D98 3.11177 -0.00040 -0.00124 -0.00128 -0.00252 3.10925 D99 2.11000 0.00345 -0.00117 -0.00079 -0.00196 2.10804 D100 0.00246 0.00002 0.00007 -0.00041 -0.00033 0.00213 D101 -2.06479 0.00003 -0.00061 0.00198 0.00138 -2.06342 D102 -1.48781 -0.00289 -0.00023 -0.00358 -0.00382 -1.49163 D103 -1.10328 -0.00044 -0.00065 -0.00388 -0.00454 -1.10782 D104 -2.10504 0.00340 -0.00058 -0.00340 -0.00398 -2.10903 D105 2.07060 -0.00003 0.00066 -0.00301 -0.00236 2.06824 D106 0.00335 -0.00001 -0.00002 -0.00063 -0.00065 0.00270 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.012052 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-1.677209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925714 -1.339476 1.379833 2 6 0 -2.036941 -0.398702 1.004834 3 6 0 -2.050871 -0.404436 -0.514038 4 6 0 -0.951361 -1.351254 -0.904093 5 8 0 -0.330878 -1.882616 0.233846 6 1 0 -3.000392 -0.696245 1.473794 7 1 0 -3.025380 -0.690885 -0.964735 8 8 0 -0.519316 -1.742167 -1.976026 9 8 0 -0.468294 -1.717756 2.445702 10 6 0 -0.413773 1.563399 0.901513 11 6 0 -1.693615 1.170810 1.544524 12 6 0 -1.705916 1.167025 -1.072873 13 6 0 -0.420132 1.560391 -0.443836 14 1 0 -1.681640 1.120994 -2.182116 15 1 0 0.437206 1.811237 -1.077971 16 1 0 0.449288 1.817092 1.526623 17 1 0 -1.657985 1.136254 2.654298 18 6 0 -2.839668 2.011083 1.002150 19 1 0 -2.735078 3.059298 1.383896 20 1 0 -3.808606 1.604114 1.391069 21 6 0 -2.846081 2.009668 -0.523815 22 1 0 -2.742450 3.057264 -0.907853 23 1 0 -3.819206 1.604669 -0.904202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503498 0.000000 3 C 2.393120 1.518947 0.000000 4 C 2.284100 2.393709 1.502508 0.000000 5 O 1.400756 2.388948 2.388037 1.400803 0.000000 6 H 2.174135 1.112068 2.222211 3.206542 3.173523 7 H 3.213451 2.222968 1.111238 2.177458 3.180749 8 O 3.404278 3.604665 2.504514 1.220047 2.222334 9 O 1.220002 2.505326 3.604084 3.404233 2.222244 10 C 2.986229 2.548566 2.925107 3.470507 3.511079 11 C 2.630272 1.694846 2.616621 3.592697 3.591425 12 C 3.592635 2.622583 1.703167 2.634306 3.591455 13 C 3.462747 2.924169 2.554366 2.995283 3.510202 14 H 4.394636 3.548572 2.290361 2.877267 4.084496 15 H 4.222007 3.917053 3.379017 3.458280 3.994417 16 H 3.446172 3.370955 3.917943 4.231858 3.995970 17 H 2.879188 2.284825 3.544917 4.398768 4.090645 18 C 3.877127 2.539969 2.959014 4.301718 4.695233 19 H 4.756367 3.548076 4.008459 5.279158 5.614740 20 H 4.120184 2.701712 3.279229 4.708059 5.058759 21 C 4.304469 2.965083 2.541723 3.876903 4.695761 22 H 5.278765 4.012457 3.552005 4.758471 5.614407 23 H 4.717743 3.291562 2.704762 4.118497 5.062088 6 7 8 9 10 6 H 0.000000 7 H 2.438663 0.000000 8 O 4.376180 2.899700 0.000000 9 O 2.898208 4.384545 4.422090 0.000000 10 C 3.481968 3.922394 4.383850 3.626772 0.000000 11 C 2.280036 3.396452 4.717911 3.264559 1.485122 12 C 3.410712 2.281339 3.269113 4.715298 2.392685 13 C 3.927780 3.482370 3.642024 4.370126 1.345367 14 H 4.290355 2.563310 3.096960 5.563040 3.363328 15 H 4.961457 4.273516 3.787891 5.068529 2.168858 16 H 4.268483 4.956827 5.086755 3.765875 1.095444 17 H 2.560019 4.278505 5.569720 3.099072 2.191523 18 C 2.752800 3.347202 5.323575 4.648817 2.468910 19 H 3.765976 4.434435 6.265201 5.393142 2.803367 20 H 2.439612 3.380869 5.775323 4.827500 3.430192 21 C 3.366930 2.742179 4.647475 5.325935 2.854266 22 H 4.452820 3.759242 5.396096 6.262502 3.305779 23 H 3.408743 2.429689 4.820725 5.786966 3.854774 11 12 13 14 15 11 C 0.000000 12 C 2.617428 0.000000 13 C 2.393138 1.484474 0.000000 14 H 3.726992 1.110464 2.192280 0.000000 15 H 3.439190 2.237858 1.095481 2.486983 0.000000 16 H 2.238311 3.438731 2.168985 4.333608 2.604629 17 H 1.110884 3.727606 3.363125 4.836496 4.333043 18 C 1.521074 2.510687 2.854497 3.503261 3.886483 19 H 2.162599 3.267351 3.308520 4.193232 4.204977 20 H 2.164368 3.268541 3.853641 4.186292 4.915891 21 C 2.511948 1.520359 2.468497 2.212607 3.335632 22 H 3.266943 2.162092 2.801625 2.549158 3.419319 23 H 3.271487 2.164712 3.430394 2.536965 4.264963 16 17 18 19 20 16 H 0.000000 17 H 2.485114 0.000000 18 C 3.336155 2.211627 0.000000 19 H 3.421057 2.544042 1.120456 0.000000 20 H 4.265371 2.537678 1.120590 1.808334 0.000000 21 C 3.885979 3.503544 1.525979 2.180230 2.181217 22 H 4.201415 4.189900 2.179921 2.291761 2.921193 23 H 4.916714 4.189655 2.181478 2.920046 2.295296 21 22 23 21 C 0.000000 22 H 1.120572 0.000000 23 H 1.120576 1.808161 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 1.465987 -1.141383 -0.197616 2 6 0 0.154132 -0.758124 -0.824237 3 6 0 0.154447 0.760819 -0.820925 4 6 0 1.467426 1.142717 -0.198212 5 8 0 2.205001 0.000260 0.137980 6 1 0 0.032857 -1.214882 -1.830895 7 1 0 0.018991 1.223726 -1.822033 8 8 0 2.001038 2.211461 0.049899 9 8 0 1.997342 -2.210626 0.052959 10 6 0 -0.975826 -0.681846 1.458867 11 6 0 -1.139371 -1.308659 0.122474 12 6 0 -1.139624 1.308701 0.141356 13 6 0 -0.975001 0.663489 1.468106 14 1 0 -1.087144 2.417796 0.158174 15 1 0 -0.854257 1.286812 2.360836 16 1 0 -0.855978 -1.317753 2.342753 17 1 0 -1.093846 -2.418598 0.127499 18 6 0 -2.373567 -0.757196 -0.574888 19 1 0 -3.288292 -1.144780 -0.056738 20 1 0 -2.397118 -1.133367 -1.630190 21 6 0 -2.374129 0.768736 -0.562865 22 1 0 -3.288297 1.146892 -0.036582 23 1 0 -2.400802 1.161852 -1.611883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915671 0.8662472 0.6528839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8951221731 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=899367. SCF Done: E(RAM1) = -0.137981338173 A.U. after 11 cycles Convg = 0.3781D-08 -V/T = 0.9971 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 0.000050026 0.000101265 0.000093699 2 6 0.011940040 0.053599386 0.018403695 3 6 0.012136995 0.054791731 -0.019373025 4 6 -0.000028730 0.000019108 -0.000170516 5 8 0.000134433 -0.000050151 0.000026683 6 1 -0.000108930 0.000354268 -0.000096850 7 1 -0.000176521 -0.000148791 -0.000002770 8 8 0.000046146 -0.000047782 -0.000095645 9 8 0.000017804 -0.000076252 0.000128180 10 6 -0.000002071 0.000103097 0.000159468 11 6 -0.011840733 -0.053699042 -0.018702950 12 6 -0.012041612 -0.054537350 0.019713373 13 6 0.000008608 0.000092009 -0.000157094 14 1 -0.000068389 -0.000029925 -0.000072857 15 1 0.000021602 -0.000006752 -0.000016777 16 1 0.000022314 0.000004238 0.000011701 17 1 -0.000061013 -0.000014162 0.000077120 18 6 0.000274562 -0.000977218 0.000314238 19 1 -0.000099417 0.000058962 0.000052376 20 1 -0.000219688 0.000580713 -0.000006275 21 6 0.000297451 -0.000697388 -0.000213804 22 1 -0.000119679 0.000046618 -0.000082698 23 1 -0.000183199 0.000533418 0.000010728 ------------------------------------------------------------------- Cartesian Forces: Max 0.054791731 RMS 0.014123335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031042085 RMS 0.004270445 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 16 17 18 19 20 21 22 DE= -2.03D-05 DEPred=-1.68D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D+00 8.3662D-02 Trust test= 1.21D+00 RLast= 2.79D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00826 0.00884 0.00955 0.01080 0.01521 Eigenvalues --- 0.02097 0.02282 0.02303 0.02453 0.02832 Eigenvalues --- 0.02971 0.03088 0.03358 0.03794 0.03989 Eigenvalues --- 0.04271 0.04497 0.05365 0.05435 0.05755 Eigenvalues --- 0.06273 0.06372 0.06525 0.07241 0.08422 Eigenvalues --- 0.08577 0.08803 0.10135 0.10314 0.10626 Eigenvalues --- 0.13782 0.14793 0.15998 0.16049 0.18763 Eigenvalues --- 0.23516 0.24995 0.26163 0.26420 0.28160 Eigenvalues --- 0.28564 0.30218 0.30849 0.30890 0.31012 Eigenvalues --- 0.31013 0.32889 0.33561 0.33619 0.33687 Eigenvalues --- 0.34850 0.36722 0.38449 0.38647 0.42934 Eigenvalues --- 0.47710 0.53422 0.58767 0.66645 0.96941 Eigenvalues --- 1.112661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16732780D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38166 -0.30732 -0.14222 0.05966 0.00823 Iteration 1 RMS(Cart)= 0.00110409 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84120 -0.00042 -0.00059 0.00051 -0.00008 2.84112 R2 2.64704 0.00186 0.00039 0.00003 0.00042 2.64746 R3 2.30547 0.00014 0.00014 0.00000 0.00014 2.30561 R4 2.87039 0.00317 0.00097 -0.00029 0.00069 2.87108 R5 2.10150 0.00801 -0.00037 0.00030 -0.00008 2.10142 R6 3.20279 -0.03050 0.00000 0.00000 0.00000 3.20279 R7 4.79985 -0.01243 -0.00042 0.00112 0.00071 4.80056 R8 2.83933 -0.00041 -0.00056 0.00062 0.00006 2.83938 R9 2.09994 0.00810 -0.00037 0.00030 -0.00009 2.09985 R10 3.21852 -0.03104 0.00000 0.00000 0.00000 3.21852 R11 4.80316 -0.01256 -0.00059 0.00102 0.00044 4.80360 R12 2.64713 0.00189 0.00049 0.00009 0.00058 2.64771 R13 2.30556 0.00012 0.00012 -0.00003 0.00009 2.30565 R14 4.30864 -0.01192 0.00010 -0.00041 -0.00030 4.30835 R15 5.20204 -0.00226 -0.00116 0.00119 0.00003 5.20207 R16 4.31111 -0.01204 0.00026 0.00003 0.00031 4.31142 R17 5.18197 -0.00214 -0.00084 0.00201 0.00118 5.18314 R18 2.80647 -0.00198 -0.00021 0.00005 -0.00016 2.80631 R19 2.54238 -0.00442 -0.00034 0.00071 0.00038 2.54275 R20 2.07009 0.00003 -0.00001 0.00008 0.00007 2.07015 R21 2.09927 0.00008 0.00014 0.00011 0.00026 2.09952 R22 2.87441 0.00717 -0.00033 -0.00043 -0.00076 2.87365 R23 2.80525 -0.00186 -0.00017 0.00004 -0.00013 2.80512 R24 2.09847 0.00007 0.00011 0.00013 0.00024 2.09871 R25 2.87306 0.00729 -0.00032 -0.00052 -0.00085 2.87221 R26 2.07016 0.00003 -0.00001 0.00007 0.00007 2.07022 R27 2.11736 0.00006 0.00021 0.00019 0.00040 2.11775 R28 2.11761 -0.00002 -0.00013 -0.00012 -0.00025 2.11736 R29 2.88368 -0.00055 0.00102 -0.00042 0.00059 2.88428 R30 2.11757 0.00006 0.00022 0.00017 0.00040 2.11797 R31 2.11758 -0.00004 -0.00018 -0.00012 -0.00031 2.11727 A1 1.93096 -0.00120 0.00019 -0.00009 0.00011 1.93107 A2 2.33095 0.00060 -0.00046 0.00015 -0.00031 2.33064 A3 2.02119 0.00060 0.00029 -0.00009 0.00019 2.02138 A4 1.82743 0.00044 -0.00009 0.00012 0.00004 1.82746 A5 1.94736 0.00016 0.00059 0.00070 0.00129 1.94865 A6 2.54543 -0.00111 0.00010 -0.00096 -0.00085 2.54458 A7 1.99624 -0.00426 -0.00059 -0.00006 -0.00064 1.99560 A8 1.57042 -0.00038 -0.00006 0.00007 0.00001 1.57043 A9 1.82891 0.00046 -0.00001 -0.00005 -0.00006 1.82885 A10 1.99827 -0.00426 -0.00050 0.00013 -0.00036 1.99791 A11 1.57393 -0.00039 0.00007 -0.00010 -0.00003 1.57390 A12 1.95413 0.00005 0.00032 0.00022 0.00054 1.95467 A13 2.54360 -0.00108 -0.00008 -0.00066 -0.00073 2.54287 A14 1.93081 -0.00123 0.00009 -0.00004 0.00007 1.93088 A15 2.33109 0.00064 -0.00038 0.00024 -0.00015 2.33094 A16 2.02120 0.00059 0.00030 -0.00020 0.00009 2.02130 A17 1.90648 0.00155 -0.00020 0.00006 -0.00014 1.90634 A18 0.79181 -0.00877 -0.00010 0.00021 0.00012 0.79193 A19 0.79832 -0.00899 -0.00017 0.00001 -0.00015 0.79817 A20 2.01341 -0.00097 0.00008 -0.00015 -0.00007 2.01334 A21 2.08646 0.00049 0.00018 0.00010 0.00028 2.08674 A22 2.18325 0.00047 -0.00025 0.00005 -0.00020 2.18305 A23 2.34194 0.00037 0.00002 0.00016 0.00019 2.34213 A24 1.59470 -0.00141 -0.00074 -0.00021 -0.00095 1.59375 A25 1.99667 -0.00040 0.00094 0.00026 0.00120 1.99787 A26 1.92718 0.00163 0.00017 -0.00074 -0.00058 1.92660 A27 1.97966 -0.00233 -0.00034 -0.00011 -0.00045 1.97921 A28 2.34155 0.00054 -0.00013 0.00006 -0.00005 2.34150 A29 1.59703 -0.00152 -0.00084 -0.00046 -0.00130 1.59574 A30 1.99910 -0.00040 0.00094 0.00025 0.00120 2.00030 A31 1.92800 0.00155 0.00027 -0.00060 -0.00034 1.92766 A32 1.98243 -0.00231 -0.00028 -0.00008 -0.00037 1.98207 A33 2.01354 -0.00085 0.00010 -0.00016 -0.00005 2.01349 A34 2.18297 0.00042 -0.00024 0.00009 -0.00016 2.18281 A35 2.08662 0.00043 0.00014 0.00007 0.00021 2.08683 A36 0.70347 -0.00668 0.00009 -0.00038 -0.00028 0.70319 A37 2.60160 -0.00299 -0.00021 -0.00068 -0.00088 2.60072 A38 1.49908 0.00256 0.00140 0.00270 0.00409 1.50317 A39 1.57230 0.00034 0.00000 -0.00011 -0.00011 1.57220 A40 2.62024 -0.00056 0.00027 0.00030 0.00062 2.62086 A41 1.08476 0.00050 0.00137 0.00272 0.00408 1.08885 A42 1.74180 -0.00055 -0.00028 -0.00020 -0.00048 1.74133 A43 1.90179 0.00364 -0.00029 -0.00042 -0.00073 1.90106 A44 1.90403 -0.00142 0.00154 0.00162 0.00316 1.90720 A45 1.93823 -0.00281 -0.00010 0.00013 0.00003 1.93827 A46 1.87782 -0.00070 -0.00077 -0.00135 -0.00213 1.87569 A47 1.91980 0.00109 -0.00009 -0.00019 -0.00024 1.91956 A48 1.92100 0.00029 -0.00030 0.00016 -0.00014 1.92086 A49 0.70802 -0.00684 0.00014 -0.00035 -0.00020 0.70782 A50 1.56652 0.00043 -0.00001 0.00014 0.00013 1.56664 A51 2.60670 -0.00303 -0.00020 -0.00063 -0.00083 2.60587 A52 1.50046 0.00252 0.00126 0.00227 0.00353 1.50399 A53 1.73349 -0.00045 -0.00014 0.00020 0.00007 1.73356 A54 2.62930 -0.00060 0.00012 -0.00018 -0.00002 2.62929 A55 1.08456 0.00045 0.00127 0.00238 0.00365 1.08821 A56 1.93745 -0.00290 -0.00021 0.00015 -0.00006 1.93740 A57 1.90183 0.00376 -0.00033 -0.00032 -0.00068 1.90116 A58 1.90535 -0.00146 0.00152 0.00151 0.00303 1.90838 A59 1.91926 0.00103 -0.00007 -0.00009 -0.00013 1.91914 A60 1.92137 0.00034 -0.00022 0.00009 -0.00014 1.92124 A61 1.87744 -0.00068 -0.00070 -0.00137 -0.00208 1.87535 D1 -0.01392 0.00050 0.00034 -0.00002 0.00031 -0.01361 D2 2.15442 -0.00433 -0.00010 0.00040 0.00031 2.15473 D3 -1.98108 0.00150 0.00051 0.00049 0.00100 -1.98008 D4 -3.14024 0.00098 -0.00123 0.00279 0.00156 -3.13867 D5 -0.97189 -0.00385 -0.00167 0.00322 0.00156 -0.97034 D6 1.17579 0.00198 -0.00106 0.00330 0.00225 1.17804 D7 0.01913 -0.00083 -0.00035 -0.00003 -0.00038 0.01875 D8 -3.13476 -0.00121 0.00091 -0.00230 -0.00139 -3.13615 D9 0.00375 0.00002 -0.00020 0.00007 -0.00014 0.00361 D10 2.15136 -0.00219 -0.00011 0.00038 0.00028 2.15164 D11 -2.59378 0.00123 -0.00015 0.00088 0.00073 -2.59306 D12 -2.13308 0.00206 -0.00052 -0.00086 -0.00139 -2.13447 D13 0.01453 -0.00016 -0.00043 -0.00055 -0.00098 0.01355 D14 1.55257 0.00327 -0.00047 -0.00005 -0.00053 1.55204 D15 2.60090 -0.00122 -0.00015 -0.00092 -0.00107 2.59983 D16 -1.53467 -0.00344 -0.00006 -0.00061 -0.00066 -1.53533 D17 0.00337 -0.00001 -0.00010 -0.00011 -0.00021 0.00316 D18 2.10931 -0.00081 0.00062 -0.00046 0.00016 2.10947 D19 -2.10375 -0.00308 0.00052 0.00017 0.00070 -2.10305 D20 -0.12378 -0.00045 0.00023 -0.00085 -0.00062 -0.12440 D21 -0.26819 0.00047 0.00039 0.00153 0.00194 -0.26625 D22 -2.32771 -0.00037 -0.00035 -0.00008 -0.00043 -2.32814 D23 2.03365 -0.00057 -0.00002 -0.00018 -0.00020 2.03345 D24 -2.16304 0.00015 0.00042 -0.00049 -0.00007 -2.16311 D25 -2.30745 0.00108 0.00058 0.00189 0.00249 -2.30496 D26 1.91622 0.00023 -0.00016 0.00028 0.00011 1.91633 D27 -0.00561 0.00003 0.00017 0.00018 0.00035 -0.00526 D28 0.00744 -0.00052 0.00001 -0.00009 -0.00008 0.00736 D29 3.13457 -0.00099 0.00112 0.00019 0.00131 3.13588 D30 -2.16841 0.00439 0.00044 -0.00035 0.00008 -2.16833 D31 0.95872 0.00392 0.00155 -0.00007 0.00147 0.96019 D32 1.98247 -0.00150 0.00007 -0.00098 -0.00091 1.98155 D33 -1.17359 -0.00197 0.00118 -0.00071 0.00048 -1.17311 D34 2.09881 0.00317 -0.00013 -0.00002 -0.00015 2.09866 D35 -2.10587 0.00077 -0.00026 0.00017 -0.00009 -2.10596 D36 2.15506 -0.00021 -0.00028 0.00051 0.00023 2.15529 D37 -0.00561 0.00003 0.00017 0.00018 0.00035 -0.00526 D38 2.28951 -0.00098 -0.00024 -0.00066 -0.00091 2.28860 D39 -1.92821 -0.00021 0.00043 0.00017 0.00060 -1.92761 D40 0.10852 0.00036 -0.00032 0.00128 0.00096 0.10948 D41 -2.05215 0.00061 0.00013 0.00094 0.00107 -2.05108 D42 0.24297 -0.00040 -0.00028 0.00011 -0.00019 0.24279 D43 2.30843 0.00037 0.00038 0.00094 0.00132 2.30976 D44 -0.01655 0.00084 0.00021 0.00008 0.00029 -0.01627 D45 3.13668 0.00121 -0.00068 -0.00015 -0.00083 3.13585 D46 0.01377 -0.00151 0.00115 0.00026 0.00141 0.01517 D47 -2.19989 0.00057 0.00053 -0.00001 0.00052 -2.19937 D48 -0.03106 0.00147 -0.00065 0.00052 -0.00013 -0.03119 D49 2.18904 -0.00064 -0.00025 0.00039 0.00013 2.18917 D50 1.02918 0.00143 -0.00043 -0.00012 -0.00055 1.02863 D51 3.09776 -0.00117 -0.00041 0.00004 -0.00037 3.09739 D52 -0.92699 -0.00330 0.00006 -0.00055 -0.00049 -0.92748 D53 -2.10050 0.00216 -0.00142 0.00010 -0.00132 -2.10182 D54 -0.03191 -0.00044 -0.00140 0.00026 -0.00114 -0.03305 D55 2.22652 -0.00256 -0.00093 -0.00033 -0.00126 2.22526 D56 0.00146 0.00000 -0.00003 -0.00002 -0.00005 0.00141 D57 -3.12882 0.00076 -0.00082 0.00024 -0.00059 -3.12941 D58 3.13038 -0.00078 0.00102 -0.00025 0.00077 3.13115 D59 0.00011 -0.00002 0.00023 0.00000 0.00023 0.00034 D60 1.98678 0.00022 0.00023 0.00006 0.00029 1.98707 D61 -1.23313 0.00023 0.00034 0.00126 0.00158 -1.23155 D62 3.00450 -0.00018 0.00056 0.00220 0.00277 3.00727 D63 0.88419 0.00220 -0.00002 0.00084 0.00082 0.88501 D64 -2.02887 -0.00087 0.00138 -0.00033 0.00106 -2.02781 D65 1.03440 -0.00086 0.00150 0.00088 0.00235 1.03675 D66 -1.01115 -0.00128 0.00172 0.00182 0.00354 -1.00761 D67 -3.13146 0.00111 0.00114 0.00045 0.00159 -3.12986 D68 -1.01625 -0.00152 0.00032 -0.00035 -0.00004 -1.01629 D69 2.11469 -0.00223 0.00106 -0.00059 0.00047 2.11516 D70 -3.09180 0.00112 0.00061 0.00005 0.00066 -3.09114 D71 0.03914 0.00041 0.00136 -0.00019 0.00116 0.04031 D72 0.92625 0.00330 -0.00005 0.00049 0.00044 0.92670 D73 -2.22599 0.00259 0.00069 0.00026 0.00095 -2.22504 D74 -1.98405 -0.00037 -0.00010 -0.00010 -0.00020 -1.98426 D75 -0.88633 -0.00223 0.00033 -0.00043 -0.00009 -0.88642 D76 1.22986 -0.00032 -0.00010 -0.00066 -0.00073 1.22913 D77 -3.00747 0.00018 -0.00027 -0.00163 -0.00190 -3.00937 D78 2.02514 0.00080 -0.00141 0.00017 -0.00125 2.02390 D79 3.12287 -0.00106 -0.00097 -0.00016 -0.00114 3.12173 D80 -1.04413 0.00085 -0.00141 -0.00039 -0.00178 -1.04591 D81 1.00173 0.00134 -0.00157 -0.00137 -0.00295 0.99878 D82 0.00335 -0.00001 -0.00010 -0.00011 -0.00021 0.00315 D83 0.38717 0.00250 -0.00006 -0.00024 -0.00030 0.38686 D84 -0.61404 0.00634 -0.00038 0.00031 -0.00008 -0.61412 D85 -2.71996 0.00283 0.00022 0.00068 0.00089 -2.71907 D86 1.49769 0.00283 0.00125 0.00236 0.00360 1.50129 D87 -0.37820 -0.00249 -0.00024 -0.00010 -0.00034 -0.37854 D88 0.00561 0.00002 -0.00020 -0.00024 -0.00043 0.00517 D89 -0.99560 0.00385 -0.00052 0.00031 -0.00021 -0.99581 D90 -3.10152 0.00035 0.00008 0.00068 0.00076 -3.10076 D91 1.11613 0.00035 0.00111 0.00236 0.00347 1.11960 D92 0.61871 -0.00628 0.00006 -0.00070 -0.00063 0.61808 D93 1.00252 -0.00377 0.00011 -0.00083 -0.00072 1.00180 D94 0.00131 0.00006 -0.00022 -0.00029 -0.00050 0.00081 D95 -2.10460 -0.00344 0.00038 0.00008 0.00047 -2.10413 D96 2.11304 -0.00345 0.00141 0.00177 0.00318 2.11622 D97 2.72544 -0.00282 -0.00042 -0.00126 -0.00168 2.72376 D98 3.10925 -0.00032 -0.00038 -0.00140 -0.00178 3.10747 D99 2.10804 0.00352 -0.00070 -0.00085 -0.00155 2.10649 D100 0.00213 0.00001 -0.00011 -0.00048 -0.00058 0.00154 D101 -2.06342 0.00001 0.00092 0.00120 0.00213 -2.06129 D102 -1.49163 -0.00284 -0.00161 -0.00293 -0.00453 -1.49616 D103 -1.10782 -0.00034 -0.00156 -0.00307 -0.00463 -1.11245 D104 -2.10903 0.00350 -0.00188 -0.00252 -0.00440 -2.11343 D105 2.06824 -0.00001 -0.00129 -0.00215 -0.00344 2.06481 D106 0.00270 -0.00001 -0.00026 -0.00047 -0.00072 0.00198 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-5.166168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925070 -1.339523 1.380054 2 6 0 -2.036901 -0.399546 1.005013 3 6 0 -2.050796 -0.405251 -0.514223 4 6 0 -0.950450 -1.351179 -0.904196 5 8 0 -0.329344 -1.882094 0.233989 6 1 0 -3.000784 -0.696632 1.473275 7 1 0 -3.025291 -0.692128 -0.964566 8 8 0 -0.517357 -1.740782 -1.976239 9 8 0 -0.468556 -1.718350 2.446203 10 6 0 -0.414205 1.563047 0.901483 11 6 0 -1.693837 1.170094 1.544497 12 6 0 -1.706435 1.166405 -1.072874 13 6 0 -0.420726 1.560122 -0.444064 14 1 0 -1.683430 1.119429 -2.182233 15 1 0 0.436443 1.811774 -1.078168 16 1 0 0.448807 1.817674 1.526341 17 1 0 -1.659311 1.134720 2.654417 18 6 0 -2.839166 2.010791 1.002380 19 1 0 -2.732649 3.059184 1.383719 20 1 0 -3.809786 1.608352 1.391446 21 6 0 -2.846002 2.009100 -0.523897 22 1 0 -2.741270 3.056751 -0.908095 23 1 0 -3.820685 1.607805 -0.903742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503456 0.000000 3 C 2.393409 1.519310 0.000000 4 C 2.284420 2.393963 1.502538 0.000000 5 O 1.400977 2.389180 2.388364 1.401110 0.000000 6 H 2.174991 1.112025 2.222055 3.206972 3.174546 7 H 3.213610 2.223007 1.111192 2.177833 3.181302 8 O 3.404694 3.604968 2.504510 1.220097 2.222707 9 O 1.220077 2.505190 3.604418 3.404733 2.222630 10 C 2.985787 2.548652 2.925209 3.469978 3.510235 11 C 2.629871 1.694846 2.616764 3.592428 3.590978 12 C 3.592640 2.622790 1.703167 2.634046 3.591326 13 C 3.462616 2.924405 2.554357 2.994662 3.509553 14 H 4.394479 3.548347 2.289512 2.876550 4.084216 15 H 4.222232 3.917525 3.379288 3.458035 3.994102 16 H 3.446278 3.371437 3.918330 4.231674 3.995495 17 H 2.878365 2.284092 3.544721 4.398397 4.090043 18 C 3.876985 2.540346 2.959539 4.301758 4.695124 19 H 4.755626 3.548280 4.008668 5.278455 5.613732 20 H 4.124522 2.706308 3.283324 4.712175 5.063240 21 C 4.304449 2.965431 2.541955 3.876753 4.695673 22 H 5.278393 4.012743 3.552091 4.757825 5.613728 23 H 4.720916 3.294645 2.708621 4.122358 5.065895 6 7 8 9 10 6 H 0.000000 7 H 2.437969 0.000000 8 O 4.376849 2.900498 0.000000 9 O 2.898736 4.384446 4.422768 0.000000 10 C 3.481880 3.922464 4.382603 3.627214 0.000000 11 C 2.279879 3.396474 4.717296 3.264582 1.485038 12 C 3.410150 2.281503 3.268289 4.715725 2.392754 13 C 3.927573 3.482428 3.640448 4.370848 1.345566 14 H 4.289084 2.562233 3.095636 5.563392 3.364080 15 H 4.961501 4.273877 3.786412 5.069713 2.168983 16 H 4.268985 4.957124 5.085681 3.767117 1.095478 17 H 2.559003 4.277886 5.569160 3.098589 2.192380 18 C 2.752818 3.348028 5.323276 4.648754 2.468014 19 H 3.766440 4.435360 6.263905 5.392571 2.801100 20 H 2.444204 3.385031 5.779108 4.831488 3.431047 21 C 3.366547 2.742802 4.646880 5.326126 2.853823 22 H 4.452658 3.760047 5.394724 6.262438 3.304687 23 H 3.410701 2.434346 4.824444 5.789836 3.855508 11 12 13 14 15 11 C 0.000000 12 C 2.617404 0.000000 13 C 2.393179 1.484406 0.000000 14 H 3.727089 1.110591 2.193140 0.000000 15 H 3.439217 2.237958 1.095516 2.488405 0.000000 16 H 2.238440 3.438770 2.169082 4.334455 2.604545 17 H 1.111020 3.727724 3.363873 4.836734 4.333910 18 C 1.520671 2.510527 2.853797 3.503143 3.885602 19 H 2.161860 3.266585 3.306504 4.192795 4.202388 20 H 2.166272 3.269904 3.854497 4.187078 4.916384 21 C 2.511905 1.519909 2.467775 2.212050 3.334756 22 H 3.266772 2.161353 2.800027 2.548661 3.417127 23 H 3.272452 2.166447 3.431224 2.537895 4.265579 16 17 18 19 20 16 H 0.000000 17 H 2.486593 0.000000 18 C 3.335056 2.211060 0.000000 19 H 3.418092 2.543676 1.120666 0.000000 20 H 4.265868 2.538497 1.120461 1.806985 0.000000 21 C 3.885342 3.503491 1.526293 2.180487 2.181288 22 H 4.199808 4.190028 2.180259 2.291832 2.920184 23 H 4.917103 4.189969 2.181530 2.919383 2.295214 21 22 23 21 C 0.000000 22 H 1.120781 0.000000 23 H 1.120414 1.806820 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 1.466257 -1.141328 -0.197193 2 6 0 0.154559 -0.758653 -0.824401 3 6 0 0.154500 0.760655 -0.821821 4 6 0 1.467146 1.143092 -0.198667 5 8 0 2.204966 0.000730 0.138588 6 1 0 0.032427 -1.215257 -1.830978 7 1 0 0.018958 1.222662 -1.823282 8 8 0 1.999826 2.212185 0.050190 9 8 0 1.998091 -2.210583 0.052680 10 6 0 -0.975211 -0.681261 1.458855 11 6 0 -1.138685 -1.308803 0.122889 12 6 0 -1.139767 1.308544 0.140193 13 6 0 -0.974847 0.664279 1.467290 14 1 0 -1.087200 2.417793 0.154877 15 1 0 -0.854727 1.288057 2.359829 16 1 0 -0.855755 -1.316436 2.343364 17 1 0 -1.092594 -2.418859 0.127125 18 6 0 -2.373363 -0.758260 -0.573468 19 1 0 -3.287179 -1.145413 -0.052943 20 1 0 -2.402037 -1.135129 -1.628257 21 6 0 -2.374206 0.767995 -0.562723 22 1 0 -3.287872 1.146351 -0.035266 23 1 0 -2.405380 1.160023 -1.611851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914469 0.8663560 0.6528566 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8861726246 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=899367. SCF Done: E(RAM1) = -0.137988794285 A.U. after 10 cycles Convg = 0.6170D-08 -V/T = 0.9971 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 0.000004818 -0.000127391 0.000039223 2 6 0.011958946 0.053700982 0.018033724 3 6 0.012182802 0.054731465 -0.019044309 4 6 0.000126222 0.000017375 -0.000036843 5 8 -0.000113760 0.000160820 -0.000004155 6 1 -0.000055610 0.000291634 -0.000039708 7 1 -0.000163590 -0.000151719 -0.000031600 8 8 -0.000015216 -0.000061049 0.000071794 9 8 0.000021287 -0.000002857 -0.000070565 10 6 0.000099956 0.000138443 -0.000057664 11 6 -0.011954638 -0.053926959 -0.018487353 12 6 -0.012115369 -0.054826202 0.019490408 13 6 0.000096862 0.000118669 0.000046910 14 1 0.000050989 0.000044373 -0.000012298 15 1 -0.000003453 -0.000035364 -0.000006048 16 1 -0.000002654 -0.000034482 0.000005027 17 1 0.000055977 0.000047450 0.000006388 18 6 0.000064703 -0.000493482 0.000054362 19 1 -0.000051950 0.000047756 -0.000018545 20 1 -0.000120457 0.000291153 0.000039550 21 6 0.000121084 -0.000211430 0.000066540 22 1 -0.000073238 0.000034492 -0.000002776 23 1 -0.000113710 0.000246323 -0.000042062 ------------------------------------------------------------------- Cartesian Forces: Max 0.054826202 RMS 0.014134372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031058258 RMS 0.004272289 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 17 18 19 20 21 22 23 DE= -7.46D-06 DEPred=-5.17D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D+00 5.5000D-02 Trust test= 1.44D+00 RLast= 1.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00786 0.00871 0.00964 0.01107 0.01453 Eigenvalues --- 0.02096 0.02267 0.02389 0.02464 0.02585 Eigenvalues --- 0.02861 0.02998 0.03289 0.03797 0.04006 Eigenvalues --- 0.04211 0.04399 0.04520 0.05524 0.05753 Eigenvalues --- 0.06219 0.06370 0.06532 0.07302 0.08419 Eigenvalues --- 0.08639 0.08801 0.10281 0.10319 0.10775 Eigenvalues --- 0.13738 0.14249 0.15998 0.16067 0.18760 Eigenvalues --- 0.23478 0.24995 0.26136 0.26628 0.28158 Eigenvalues --- 0.28719 0.29785 0.30849 0.30890 0.31013 Eigenvalues --- 0.31015 0.32838 0.33564 0.33632 0.33687 Eigenvalues --- 0.34598 0.36488 0.38587 0.39116 0.42941 Eigenvalues --- 0.47707 0.55285 0.61811 0.67447 0.96944 Eigenvalues --- 1.135831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.15352896D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50697 -0.49264 -0.01576 -0.02796 0.02938 Iteration 1 RMS(Cart)= 0.00082048 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84112 -0.00050 -0.00009 -0.00016 -0.00025 2.84087 R2 2.64746 0.00157 0.00027 -0.00023 0.00003 2.64750 R3 2.30561 -0.00005 0.00008 -0.00005 0.00002 2.30564 R4 2.87108 0.00291 0.00024 -0.00067 -0.00044 2.87064 R5 2.10142 0.00799 0.00008 0.00000 0.00008 2.10150 R6 3.20279 -0.03051 0.00000 0.00000 0.00000 3.20279 R7 4.80056 -0.01241 -0.00028 0.00081 0.00054 4.80109 R8 2.83938 -0.00050 -0.00002 -0.00015 -0.00017 2.83922 R9 2.09985 0.00810 0.00009 0.00017 0.00024 2.10009 R10 3.21852 -0.03106 0.00000 0.00000 0.00000 3.21852 R11 4.80360 -0.01253 -0.00043 0.00068 0.00026 4.80386 R12 2.64771 0.00156 0.00036 -0.00025 0.00011 2.64782 R13 2.30565 -0.00005 0.00005 -0.00004 0.00001 2.30566 R14 4.30835 -0.01193 -0.00039 -0.00054 -0.00092 4.30743 R15 5.20207 -0.00224 -0.00152 0.00023 -0.00128 5.20079 R16 4.31142 -0.01205 -0.00007 -0.00018 -0.00023 4.31118 R17 5.18314 -0.00214 -0.00096 0.00107 0.00012 5.18326 R18 2.80631 -0.00190 -0.00006 0.00013 0.00007 2.80638 R19 2.54275 -0.00463 0.00018 -0.00027 -0.00009 2.54267 R20 2.07015 -0.00001 0.00003 -0.00003 -0.00001 2.07014 R21 2.09952 0.00001 0.00017 -0.00011 0.00007 2.09959 R22 2.87365 0.00735 -0.00049 0.00012 -0.00038 2.87327 R23 2.80512 -0.00181 -0.00005 0.00008 0.00004 2.80516 R24 2.09871 0.00001 0.00016 -0.00008 0.00008 2.09880 R25 2.87221 0.00749 -0.00054 0.00021 -0.00034 2.87187 R26 2.07022 -0.00001 0.00003 -0.00004 -0.00001 2.07022 R27 2.11775 0.00003 0.00019 0.00018 0.00037 2.11812 R28 2.11736 0.00001 -0.00008 -0.00006 -0.00014 2.11723 R29 2.88428 -0.00076 0.00046 -0.00015 0.00030 2.88458 R30 2.11797 0.00003 0.00019 0.00015 0.00035 2.11831 R31 2.11727 0.00002 -0.00012 0.00000 -0.00012 2.11716 A1 1.93107 -0.00119 -0.00002 -0.00019 -0.00021 1.93086 A2 2.33064 0.00066 -0.00009 0.00026 0.00016 2.33080 A3 2.02138 0.00052 0.00011 -0.00003 0.00008 2.02145 A4 1.82746 0.00040 0.00008 0.00008 0.00016 1.82762 A5 1.94865 0.00012 0.00081 -0.00021 0.00060 1.94925 A6 2.54458 -0.00106 -0.00006 0.00013 0.00007 2.54465 A7 1.99560 -0.00420 -0.00053 0.00033 -0.00020 1.99540 A8 1.57043 -0.00037 0.00001 0.00013 0.00013 1.57057 A9 1.82885 0.00044 0.00002 0.00017 0.00019 1.82903 A10 1.99791 -0.00423 -0.00038 0.00003 -0.00035 1.99756 A11 1.57390 -0.00039 0.00004 -0.00002 0.00002 1.57392 A12 1.95467 0.00004 0.00041 -0.00002 0.00038 1.95505 A13 2.54287 -0.00105 -0.00001 -0.00034 -0.00034 2.54253 A14 1.93088 -0.00121 -0.00004 -0.00025 -0.00029 1.93059 A15 2.33094 0.00068 0.00000 0.00028 0.00028 2.33122 A16 2.02130 0.00052 0.00005 -0.00006 -0.00001 2.02129 A17 1.90634 0.00157 -0.00003 0.00021 0.00018 1.90653 A18 0.79193 -0.00877 0.00018 0.00022 0.00041 0.79234 A19 0.79817 -0.00899 0.00004 0.00008 0.00013 0.79830 A20 2.01334 -0.00096 -0.00004 0.00001 -0.00003 2.01331 A21 2.08674 0.00047 0.00010 0.00000 0.00010 2.08684 A22 2.18305 0.00048 -0.00007 0.00000 -0.00007 2.18298 A23 2.34213 0.00037 0.00034 0.00017 0.00052 2.34265 A24 1.59375 -0.00137 -0.00034 0.00028 -0.00006 1.59369 A25 1.99787 -0.00046 0.00059 -0.00037 0.00022 1.99809 A26 1.92660 0.00166 -0.00017 -0.00026 -0.00044 1.92617 A27 1.97921 -0.00228 -0.00026 0.00011 -0.00015 1.97906 A28 2.34150 0.00055 0.00022 -0.00010 0.00012 2.34162 A29 1.59574 -0.00147 -0.00052 0.00021 -0.00031 1.59543 A30 2.00030 -0.00047 0.00059 -0.00032 0.00028 2.00058 A31 1.92766 0.00157 -0.00006 -0.00017 -0.00023 1.92743 A32 1.98207 -0.00226 -0.00022 0.00010 -0.00012 1.98195 A33 2.01349 -0.00085 -0.00003 -0.00005 -0.00008 2.01342 A34 2.18281 0.00043 -0.00004 0.00003 -0.00001 2.18280 A35 2.08683 0.00041 0.00006 0.00002 0.00008 2.08691 A36 0.70319 -0.00668 0.00004 -0.00024 -0.00019 0.70300 A37 2.60072 -0.00296 -0.00007 -0.00052 -0.00059 2.60014 A38 1.50317 0.00248 0.00200 0.00168 0.00368 1.50685 A39 1.57220 0.00033 -0.00006 -0.00017 -0.00023 1.57197 A40 2.62086 -0.00054 0.00031 0.00050 0.00083 2.62169 A41 1.08885 0.00043 0.00184 0.00168 0.00352 1.09237 A42 1.74133 -0.00055 -0.00025 -0.00022 -0.00047 1.74085 A43 1.90106 0.00366 -0.00013 -0.00039 -0.00053 1.90053 A44 1.90720 -0.00149 0.00176 0.00084 0.00261 1.90981 A45 1.93827 -0.00283 0.00001 -0.00011 -0.00009 1.93818 A46 1.87569 -0.00065 -0.00142 -0.00057 -0.00200 1.87369 A47 1.91956 0.00106 -0.00010 -0.00037 -0.00045 1.91912 A48 1.92086 0.00034 -0.00016 0.00058 0.00041 1.92127 A49 0.70782 -0.00683 0.00008 -0.00019 -0.00011 0.70771 A50 1.56664 0.00043 0.00001 0.00006 0.00007 1.56672 A51 2.60587 -0.00301 -0.00003 -0.00047 -0.00050 2.60537 A52 1.50399 0.00245 0.00174 0.00137 0.00311 1.50710 A53 1.73356 -0.00045 -0.00004 0.00023 0.00019 1.73375 A54 2.62929 -0.00058 0.00004 0.00009 0.00014 2.62943 A55 1.08821 0.00038 0.00164 0.00143 0.00307 1.09128 A56 1.93740 -0.00291 -0.00006 0.00001 -0.00005 1.93735 A57 1.90116 0.00378 -0.00009 -0.00035 -0.00045 1.90070 A58 1.90838 -0.00153 0.00170 0.00071 0.00241 1.91079 A59 1.91914 0.00100 -0.00003 -0.00038 -0.00040 1.91874 A60 1.92124 0.00039 -0.00015 0.00055 0.00040 1.92164 A61 1.87535 -0.00063 -0.00140 -0.00056 -0.00197 1.87338 D1 -0.01361 0.00051 0.00042 0.00096 0.00138 -0.01223 D2 2.15473 -0.00431 0.00029 0.00129 0.00159 2.15632 D3 -1.98008 0.00152 0.00032 0.00045 0.00078 -1.97930 D4 -3.13867 0.00095 0.00091 -0.00200 -0.00110 -3.13977 D5 -0.97034 -0.00387 0.00078 -0.00167 -0.00088 -0.97122 D6 1.17804 0.00196 0.00081 -0.00251 -0.00170 1.17634 D7 0.01875 -0.00083 -0.00066 -0.00067 -0.00133 0.01742 D8 -3.13615 -0.00118 -0.00106 0.00172 0.00067 -3.13548 D9 0.00361 0.00000 -0.00004 -0.00085 -0.00088 0.00273 D10 2.15164 -0.00223 0.00025 -0.00074 -0.00048 2.15115 D11 -2.59306 0.00119 -0.00006 -0.00053 -0.00059 -2.59365 D12 -2.13447 0.00209 -0.00079 -0.00084 -0.00163 -2.13610 D13 0.01355 -0.00014 -0.00050 -0.00073 -0.00123 0.01232 D14 1.55204 0.00328 -0.00081 -0.00052 -0.00134 1.55071 D15 2.59983 -0.00120 -0.00007 -0.00060 -0.00067 2.59916 D16 -1.53533 -0.00343 0.00022 -0.00050 -0.00027 -1.53561 D17 0.00316 -0.00001 -0.00009 -0.00029 -0.00038 0.00278 D18 2.10947 -0.00081 0.00031 -0.00003 0.00028 2.10975 D19 -2.10305 -0.00314 0.00063 0.00015 0.00079 -2.10226 D20 -0.12440 -0.00045 0.00019 0.00070 0.00089 -0.12351 D21 -0.26625 0.00048 0.00068 0.00298 0.00367 -0.26258 D22 -2.32814 -0.00033 0.00006 0.00149 0.00155 -2.32659 D23 2.03345 -0.00059 0.00027 0.00094 0.00121 2.03466 D24 -2.16311 0.00017 0.00007 0.00024 0.00032 -2.16279 D25 -2.30496 0.00110 0.00056 0.00252 0.00310 -2.30187 D26 1.91633 0.00029 -0.00006 0.00103 0.00097 1.91730 D27 -0.00526 0.00003 0.00015 0.00048 0.00063 -0.00463 D28 0.00736 -0.00050 -0.00035 0.00050 0.00015 0.00751 D29 3.13588 -0.00101 0.00042 -0.00274 -0.00233 3.13355 D30 -2.16833 0.00440 -0.00014 0.00037 0.00023 -2.16810 D31 0.96019 0.00390 0.00063 -0.00287 -0.00225 0.95794 D32 1.98155 -0.00149 -0.00024 0.00044 0.00020 1.98175 D33 -1.17311 -0.00200 0.00053 -0.00280 -0.00228 -1.17539 D34 2.09866 0.00322 -0.00030 0.00017 -0.00014 2.09852 D35 -2.10596 0.00079 -0.00025 0.00039 0.00014 -2.10582 D36 2.15529 -0.00022 -0.00003 0.00056 0.00053 2.15582 D37 -0.00526 0.00003 0.00015 0.00048 0.00063 -0.00463 D38 2.28860 -0.00100 0.00011 -0.00101 -0.00091 2.28770 D39 -1.92761 -0.00026 0.00035 -0.00003 0.00032 -1.92729 D40 0.10948 0.00038 -0.00013 0.00052 0.00039 0.10987 D41 -2.05108 0.00062 0.00005 0.00044 0.00050 -2.05058 D42 0.24279 -0.00041 0.00001 -0.00105 -0.00104 0.24175 D43 2.30976 0.00033 0.00025 -0.00006 0.00019 2.30994 D44 -0.01627 0.00083 0.00063 0.00009 0.00072 -0.01554 D45 3.13585 0.00123 0.00001 0.00270 0.00271 3.13856 D46 0.01517 -0.00157 0.00133 0.00027 0.00160 0.01677 D47 -2.19937 0.00057 0.00055 0.00038 0.00093 -2.19843 D48 -0.03119 0.00151 -0.00073 0.00062 -0.00011 -0.03130 D49 2.18917 -0.00064 -0.00024 0.00030 0.00005 2.18922 D50 1.02863 0.00141 -0.00070 -0.00005 -0.00075 1.02788 D51 3.09739 -0.00120 -0.00014 0.00011 -0.00002 3.09737 D52 -0.92748 -0.00329 -0.00015 -0.00028 -0.00044 -0.92791 D53 -2.10182 0.00217 -0.00090 0.00022 -0.00068 -2.10250 D54 -0.03305 -0.00045 -0.00033 0.00038 0.00005 -0.03300 D55 2.22526 -0.00254 -0.00035 -0.00002 -0.00036 2.22490 D56 0.00141 0.00000 -0.00003 -0.00014 -0.00017 0.00123 D57 -3.12941 0.00078 -0.00007 0.00021 0.00014 -3.12927 D58 3.13115 -0.00080 0.00018 -0.00043 -0.00025 3.13090 D59 0.00034 -0.00002 0.00014 -0.00007 0.00006 0.00040 D60 1.98707 0.00021 0.00022 0.00014 0.00037 1.98744 D61 -1.23155 0.00024 0.00051 0.00132 0.00181 -1.22974 D62 3.00727 -0.00022 0.00129 0.00175 0.00305 3.01031 D63 0.88501 0.00218 0.00031 0.00054 0.00085 0.88587 D64 -2.02781 -0.00091 0.00066 -0.00050 0.00016 -2.02765 D65 1.03675 -0.00088 0.00094 0.00068 0.00161 1.03836 D66 -1.00761 -0.00134 0.00173 0.00111 0.00284 -1.00477 D67 -3.12986 0.00106 0.00075 -0.00011 0.00064 -3.12922 D68 -1.01629 -0.00150 0.00046 -0.00019 0.00026 -1.01602 D69 2.11516 -0.00223 0.00050 -0.00053 -0.00003 2.11513 D70 -3.09114 0.00114 0.00032 -0.00002 0.00030 -3.09085 D71 0.04031 0.00041 0.00036 -0.00036 0.00000 0.04030 D72 0.92670 0.00329 0.00016 0.00027 0.00042 0.92712 D73 -2.22504 0.00256 0.00020 -0.00007 0.00013 -2.22491 D74 -1.98426 -0.00036 -0.00018 0.00015 -0.00004 -1.98429 D75 -0.88642 -0.00221 0.00001 0.00005 0.00006 -0.88636 D76 1.22913 -0.00033 -0.00013 -0.00065 -0.00076 1.22837 D77 -3.00937 0.00020 -0.00090 -0.00112 -0.00202 -3.01139 D78 2.02390 0.00084 -0.00077 0.00065 -0.00012 2.02377 D79 3.12173 -0.00101 -0.00058 0.00056 -0.00002 3.12171 D80 -1.04591 0.00087 -0.00072 -0.00014 -0.00084 -1.04675 D81 0.99878 0.00140 -0.00149 -0.00061 -0.00211 0.99667 D82 0.00315 -0.00001 -0.00009 -0.00029 -0.00038 0.00277 D83 0.38686 0.00249 0.00004 -0.00041 -0.00038 0.38648 D84 -0.61412 0.00633 -0.00023 -0.00009 -0.00033 -0.61445 D85 -2.71907 0.00282 -0.00005 0.00059 0.00054 -2.71853 D86 1.50129 0.00275 0.00178 0.00118 0.00295 1.50424 D87 -0.37854 -0.00248 -0.00033 -0.00028 -0.00060 -0.37915 D88 0.00517 0.00002 -0.00020 -0.00041 -0.00061 0.00457 D89 -0.99581 0.00386 -0.00046 -0.00009 -0.00055 -0.99636 D90 -3.10076 0.00035 -0.00029 0.00060 0.00031 -3.10045 D91 1.11960 0.00028 0.00154 0.00119 0.00273 1.12232 D92 0.61808 -0.00627 -0.00009 -0.00063 -0.00071 0.61737 D93 1.00180 -0.00378 0.00004 -0.00075 -0.00071 1.00109 D94 0.00081 0.00007 -0.00022 -0.00043 -0.00066 0.00016 D95 -2.10413 -0.00344 -0.00005 0.00025 0.00020 -2.10393 D96 2.11622 -0.00352 0.00178 0.00084 0.00262 2.11884 D97 2.72376 -0.00282 -0.00030 -0.00143 -0.00173 2.72203 D98 3.10747 -0.00032 -0.00018 -0.00156 -0.00173 3.10574 D99 2.10649 0.00352 -0.00044 -0.00124 -0.00168 2.10481 D100 0.00154 0.00001 -0.00026 -0.00055 -0.00082 0.00073 D101 -2.06129 -0.00006 0.00156 0.00004 0.00160 -2.05969 D102 -1.49616 -0.00276 -0.00221 -0.00200 -0.00420 -1.50037 D103 -1.11245 -0.00026 -0.00208 -0.00213 -0.00421 -1.11665 D104 -2.11343 0.00358 -0.00234 -0.00181 -0.00415 -2.11758 D105 2.06481 0.00007 -0.00217 -0.00112 -0.00329 2.06152 D106 0.00198 -0.00001 -0.00034 -0.00054 -0.00088 0.00110 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006521 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-2.851671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925364 -1.340420 1.380250 2 6 0 -2.036724 -0.400262 1.004800 3 6 0 -2.050153 -0.405757 -0.514210 4 6 0 -0.949192 -1.350807 -0.904232 5 8 0 -0.328278 -1.881570 0.234200 6 1 0 -3.001165 -0.696510 1.472545 7 1 0 -3.024701 -0.692898 -0.964587 8 8 0 -0.516772 -1.741603 -1.976119 9 8 0 -0.468624 -1.718762 2.446490 10 6 0 -0.414514 1.563127 0.901343 11 6 0 -1.693968 1.169426 1.544337 12 6 0 -1.706709 1.166098 -1.072863 13 6 0 -0.421136 1.560503 -0.444159 14 1 0 -1.684060 1.118989 -2.182267 15 1 0 0.435906 1.812570 -1.078262 16 1 0 0.448487 1.817953 1.526127 17 1 0 -1.659602 1.133714 2.654288 18 6 0 -2.839036 2.010358 1.002595 19 1 0 -2.730951 3.059017 1.383340 20 1 0 -3.810885 1.611803 1.392383 21 6 0 -2.846277 2.008439 -0.523840 22 1 0 -2.741033 3.056296 -0.907871 23 1 0 -3.822051 1.610056 -0.903766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503324 0.000000 3 C 2.393267 1.519079 0.000000 4 C 2.284630 2.393881 1.502449 0.000000 5 O 1.400994 2.388909 2.388094 1.401167 0.000000 6 H 2.175337 1.112068 2.221746 3.207455 3.175246 7 H 3.213217 2.222660 1.111321 2.178125 3.181309 8 O 3.404866 3.604904 2.504580 1.220103 2.222753 9 O 1.220090 2.505164 3.604297 3.404948 2.222708 10 C 2.986788 2.548953 2.924997 3.469437 3.509765 11 C 2.630020 1.694845 2.616426 3.591902 3.590284 12 C 3.593174 2.622800 1.703166 2.633834 3.591207 13 C 3.463823 2.924757 2.554365 2.994368 3.509510 14 H 4.394980 3.548224 2.289386 2.876335 4.084215 15 H 4.223586 3.917866 3.379292 3.457707 3.994146 16 H 3.447328 3.371725 3.918043 4.230980 3.994860 17 H 2.878127 2.283881 3.544274 4.397794 4.089154 18 C 3.877175 2.540630 2.959839 4.301736 4.694831 19 H 4.755544 3.548500 4.008595 5.277708 5.612731 20 H 4.128195 2.710400 3.287220 4.716014 5.066911 21 C 4.304686 2.965460 2.542094 3.876617 4.695434 22 H 5.278566 4.012749 3.552195 4.757443 5.613219 23 H 4.723647 3.297180 2.711988 4.125534 5.068813 6 7 8 9 10 6 H 0.000000 7 H 2.437248 0.000000 8 O 4.376953 2.900464 0.000000 9 O 2.899540 4.384218 4.422930 0.000000 10 C 3.481809 3.922297 4.383090 3.627836 0.000000 11 C 2.279394 3.396145 4.717361 3.264502 1.485074 12 C 3.409403 2.281380 3.269028 4.716049 2.392674 13 C 3.927393 3.482415 3.641422 4.371691 1.345521 14 H 4.288176 2.561835 3.096457 5.563767 3.364173 15 H 4.961407 4.273885 3.787596 5.070735 2.168933 16 H 4.269133 4.956921 5.086049 3.767826 1.095473 17 H 2.558521 4.277413 5.569037 3.098101 2.192591 18 C 2.752140 3.348413 5.323802 4.648658 2.467504 19 H 3.766292 4.435754 6.263745 5.392177 2.799266 20 H 2.447525 3.388958 5.783020 4.834719 3.432029 21 C 3.365456 2.742866 4.647420 5.326173 2.853580 22 H 4.451696 3.760337 5.395213 6.262328 3.303861 23 H 3.411884 2.437840 4.827881 5.792298 3.856414 11 12 13 14 15 11 C 0.000000 12 C 2.617234 0.000000 13 C 2.393149 1.484426 0.000000 14 H 3.726959 1.110635 2.193384 0.000000 15 H 3.439189 2.238024 1.095511 2.488803 0.000000 16 H 2.238534 3.438682 2.168998 4.334570 2.604425 17 H 1.111056 3.727589 3.363973 4.836639 4.334042 18 C 1.520471 2.510472 2.853368 3.503121 3.885142 19 H 2.161436 3.265754 3.304624 4.192045 4.200249 20 H 2.167977 3.271643 3.855634 4.188600 4.917278 21 C 2.511795 1.519730 2.467448 2.211842 3.334437 22 H 3.266489 2.160994 2.798990 2.548418 3.415967 23 H 3.273546 2.168033 3.432189 2.539039 4.266340 16 17 18 19 20 16 H 0.000000 17 H 2.486959 0.000000 18 C 3.334503 2.210805 0.000000 19 H 3.416057 2.543597 1.120863 0.000000 20 H 4.266454 2.539486 1.120389 1.805760 0.000000 21 C 3.885115 3.503404 1.526454 2.180448 2.181674 22 H 4.198914 4.189843 2.180245 2.291235 2.919299 23 H 4.917835 4.190804 2.181920 2.919048 2.296177 21 22 23 21 C 0.000000 22 H 1.120964 0.000000 23 H 1.120352 1.805610 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 1.466720 -1.141445 -0.197814 2 6 0 0.154938 -0.758583 -0.824414 3 6 0 0.154794 0.760494 -0.821676 4 6 0 1.466959 1.143185 -0.197878 5 8 0 2.204672 0.000696 0.139419 6 1 0 0.031693 -1.214907 -1.831029 7 1 0 0.019304 1.222297 -1.823382 8 8 0 2.000430 2.212221 0.049551 9 8 0 1.998296 -2.210707 0.052634 10 6 0 -0.975434 -0.680795 1.458866 11 6 0 -1.138310 -1.308634 0.122927 12 6 0 -1.139920 1.308546 0.139640 13 6 0 -0.975459 0.664701 1.467020 14 1 0 -1.087436 2.417851 0.153681 15 1 0 -0.855675 1.288691 2.359452 16 1 0 -0.856004 -1.315685 2.343577 17 1 0 -1.091916 -2.418713 0.127129 18 6 0 -2.373226 -0.758698 -0.573050 19 1 0 -3.286549 -1.145203 -0.050757 20 1 0 -2.406078 -1.136539 -1.627293 21 6 0 -2.374107 0.767723 -0.563120 22 1 0 -3.287697 1.145978 -0.035070 23 1 0 -2.408557 1.159587 -1.612141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914698 0.8662703 0.6527884 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8779252644 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=899367. SCF Done: E(RAM1) = -0.137991910654 A.U. after 10 cycles Convg = 0.4324D-08 -V/T = 0.9971 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 0.000222729 0.000042175 0.000023922 2 6 0.011761266 0.053771888 0.018154062 3 6 0.012052899 0.054841853 -0.019248794 4 6 0.000000578 -0.000222255 0.000025714 5 8 -0.000085067 0.000088558 -0.000012492 6 1 -0.000024300 0.000250286 -0.000031790 7 1 -0.000079205 -0.000160616 -0.000036629 8 8 0.000036939 0.000035205 0.000102526 9 8 -0.000048428 -0.000061121 -0.000109696 10 6 0.000118146 0.000101783 0.000013453 11 6 -0.011973815 -0.053995798 -0.018358374 12 6 -0.012177009 -0.054905249 0.019411269 13 6 0.000110133 0.000078693 -0.000022723 14 1 0.000079729 0.000052353 0.000011986 15 1 -0.000009074 -0.000028991 -0.000013812 16 1 -0.000008856 -0.000032815 0.000018369 17 1 0.000087474 0.000056142 -0.000005396 18 6 -0.000045371 -0.000141296 -0.000072014 19 1 0.000002014 0.000024781 -0.000058863 20 1 -0.000016754 0.000042776 0.000029901 21 6 0.000027737 0.000138347 0.000170078 22 1 -0.000017650 0.000015985 0.000039770 23 1 -0.000014117 0.000007315 -0.000030465 ------------------------------------------------------------------- Cartesian Forces: Max 0.054905249 RMS 0.014151735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031063832 RMS 0.004273281 Search for a local minimum. Step number 24 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 17 18 19 20 21 22 23 24 DE= -3.12D-06 DEPred=-2.85D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.0454D+00 5.1383D-02 Trust test= 1.09D+00 RLast= 1.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00678 0.00868 0.01060 0.01165 0.01384 Eigenvalues --- 0.02097 0.02197 0.02320 0.02469 0.02685 Eigenvalues --- 0.02848 0.03070 0.03306 0.03798 0.03930 Eigenvalues --- 0.04112 0.04356 0.04561 0.05465 0.05834 Eigenvalues --- 0.06203 0.06372 0.06563 0.07469 0.08405 Eigenvalues --- 0.08419 0.08799 0.10310 0.10326 0.10674 Eigenvalues --- 0.13700 0.14367 0.15998 0.16075 0.18754 Eigenvalues --- 0.23540 0.24996 0.26096 0.26554 0.28165 Eigenvalues --- 0.28671 0.29629 0.30828 0.30891 0.31013 Eigenvalues --- 0.31014 0.32943 0.33563 0.33631 0.33687 Eigenvalues --- 0.34599 0.36289 0.38409 0.39475 0.42947 Eigenvalues --- 0.47711 0.54339 0.60056 0.67241 0.96946 Eigenvalues --- 1.127801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.14874968D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89707 0.48845 -0.55667 0.13974 0.03141 Iteration 1 RMS(Cart)= 0.00040259 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84087 -0.00044 0.00022 -0.00015 0.00008 2.84095 R2 2.64750 0.00160 0.00006 -0.00019 -0.00013 2.64737 R3 2.30564 -0.00010 0.00001 -0.00005 -0.00005 2.30559 R4 2.87064 0.00297 -0.00027 -0.00023 -0.00051 2.87014 R5 2.10150 0.00797 0.00026 -0.00003 0.00023 2.10173 R6 3.20279 -0.03052 0.00000 0.00000 0.00000 3.20279 R7 4.80109 -0.01242 -0.00030 0.00046 0.00017 4.80126 R8 2.83922 -0.00046 0.00026 -0.00016 0.00010 2.83932 R9 2.10009 0.00804 0.00025 -0.00006 0.00018 2.10027 R10 3.21852 -0.03106 0.00000 0.00000 0.00000 3.21852 R11 4.80386 -0.01252 -0.00031 0.00057 0.00027 4.80414 R12 2.64782 0.00157 0.00009 -0.00021 -0.00012 2.64770 R13 2.30566 -0.00009 -0.00001 -0.00004 -0.00004 2.30562 R14 4.30743 -0.01194 -0.00031 -0.00053 -0.00083 4.30660 R15 5.20079 -0.00224 -0.00099 -0.00006 -0.00105 5.19974 R16 4.31118 -0.01209 -0.00021 -0.00012 -0.00032 4.31086 R17 5.18326 -0.00212 -0.00087 0.00068 -0.00018 5.18308 R18 2.80638 -0.00191 0.00004 0.00015 0.00019 2.80658 R19 2.54267 -0.00454 0.00033 -0.00036 -0.00002 2.54264 R20 2.07014 0.00000 0.00003 -0.00005 -0.00002 2.07012 R21 2.09959 0.00000 0.00007 -0.00008 -0.00001 2.09958 R22 2.87327 0.00744 -0.00023 0.00030 0.00006 2.87333 R23 2.80516 -0.00180 0.00003 0.00016 0.00020 2.80536 R24 2.09880 -0.00001 0.00007 -0.00009 -0.00002 2.09877 R25 2.87187 0.00755 -0.00027 0.00022 -0.00006 2.87181 R26 2.07022 -0.00001 0.00003 -0.00006 -0.00003 2.07019 R27 2.11812 0.00000 0.00000 0.00012 0.00012 2.11825 R28 2.11723 0.00001 0.00002 -0.00001 0.00001 2.11724 R29 2.88458 -0.00081 -0.00012 -0.00002 -0.00014 2.88443 R30 2.11831 0.00000 0.00000 0.00011 0.00011 2.11842 R31 2.11716 0.00002 0.00001 0.00004 0.00004 2.11720 A1 1.93086 -0.00116 -0.00013 -0.00004 -0.00017 1.93069 A2 2.33080 0.00065 0.00015 0.00009 0.00024 2.33105 A3 2.02145 0.00050 -0.00004 -0.00007 -0.00011 2.02135 A4 1.82762 0.00039 0.00012 0.00003 0.00014 1.82776 A5 1.94925 0.00011 0.00031 0.00006 0.00037 1.94962 A6 2.54465 -0.00105 0.00003 -0.00008 -0.00004 2.54461 A7 1.99540 -0.00420 -0.00020 0.00008 -0.00012 1.99528 A8 1.57057 -0.00037 0.00002 0.00021 0.00023 1.57080 A9 1.82903 0.00042 0.00003 -0.00002 0.00001 1.82905 A10 1.99756 -0.00421 -0.00011 0.00018 0.00007 1.99764 A11 1.57392 -0.00041 0.00001 -0.00017 -0.00016 1.57376 A12 1.95505 0.00000 0.00014 -0.00024 -0.00009 1.95496 A13 2.54253 -0.00100 0.00020 0.00024 0.00044 2.54297 A14 1.93059 -0.00117 -0.00009 0.00000 -0.00009 1.93049 A15 2.33122 0.00066 0.00018 0.00007 0.00024 2.33147 A16 2.02129 0.00051 -0.00008 -0.00005 -0.00013 2.02116 A17 1.90653 0.00154 0.00008 0.00003 0.00011 1.90664 A18 0.79234 -0.00878 0.00017 0.00021 0.00040 0.79274 A19 0.79830 -0.00899 0.00013 0.00003 0.00017 0.79847 A20 2.01331 -0.00097 -0.00007 0.00000 -0.00007 2.01324 A21 2.08684 0.00046 -0.00003 -0.00005 -0.00008 2.08676 A22 2.18298 0.00050 0.00009 0.00005 0.00014 2.18312 A23 2.34265 0.00037 0.00027 -0.00008 0.00019 2.34284 A24 1.59369 -0.00135 0.00014 0.00038 0.00052 1.59421 A25 1.99809 -0.00048 -0.00001 -0.00037 -0.00038 1.99771 A26 1.92617 0.00166 -0.00012 -0.00005 -0.00018 1.92599 A27 1.97906 -0.00225 -0.00003 0.00019 0.00016 1.97922 A28 2.34162 0.00054 0.00028 -0.00009 0.00020 2.34182 A29 1.59543 -0.00147 0.00008 0.00022 0.00030 1.59573 A30 2.00058 -0.00048 -0.00001 -0.00039 -0.00041 2.00017 A31 1.92743 0.00156 -0.00011 0.00001 -0.00010 1.92733 A32 1.98195 -0.00223 -0.00003 0.00014 0.00011 1.98206 A33 2.01342 -0.00085 -0.00006 0.00005 -0.00002 2.01340 A34 2.18280 0.00044 0.00010 0.00000 0.00010 2.18291 A35 2.08691 0.00040 -0.00004 -0.00005 -0.00009 2.08682 A36 0.70300 -0.00667 0.00007 -0.00012 -0.00004 0.70296 A37 2.60014 -0.00296 0.00021 -0.00030 -0.00009 2.60005 A38 1.50685 0.00241 0.00046 0.00084 0.00130 1.50815 A39 1.57197 0.00034 -0.00002 -0.00017 -0.00020 1.57177 A40 2.62169 -0.00053 0.00004 0.00044 0.00049 2.62218 A41 1.09237 0.00036 0.00032 0.00083 0.00115 1.09352 A42 1.74085 -0.00054 -0.00003 -0.00017 -0.00019 1.74066 A43 1.90053 0.00366 0.00016 -0.00028 -0.00012 1.90041 A44 1.90981 -0.00156 0.00040 0.00027 0.00068 1.91048 A45 1.93818 -0.00281 0.00007 -0.00007 0.00001 1.93818 A46 1.87369 -0.00059 -0.00060 -0.00004 -0.00064 1.87305 A47 1.91912 0.00104 0.00001 -0.00034 -0.00032 1.91879 A48 1.92127 0.00036 -0.00006 0.00044 0.00038 1.92165 A49 0.70771 -0.00683 0.00007 -0.00016 -0.00009 0.70763 A50 1.56672 0.00044 -0.00001 0.00013 0.00012 1.56684 A51 2.60537 -0.00300 0.00024 -0.00029 -0.00005 2.60533 A52 1.50710 0.00238 0.00040 0.00052 0.00092 1.50802 A53 1.73375 -0.00043 -0.00002 0.00020 0.00018 1.73393 A54 2.62943 -0.00057 -0.00001 0.00009 0.00009 2.62952 A55 1.09128 0.00032 0.00027 0.00059 0.00086 1.09214 A56 1.93735 -0.00289 0.00005 -0.00003 0.00002 1.93737 A57 1.90070 0.00379 0.00019 -0.00017 0.00002 1.90072 A58 1.91079 -0.00160 0.00038 0.00021 0.00059 1.91139 A59 1.91874 0.00098 0.00005 -0.00033 -0.00028 1.91846 A60 1.92164 0.00041 -0.00008 0.00040 0.00032 1.92196 A61 1.87338 -0.00057 -0.00062 -0.00007 -0.00070 1.87269 D1 -0.01223 0.00047 0.00014 0.00004 0.00017 -0.01206 D2 2.15632 -0.00436 0.00015 0.00018 0.00033 2.15666 D3 -1.97930 0.00149 -0.00014 -0.00037 -0.00050 -1.97980 D4 -3.13977 0.00099 0.00132 0.00117 0.00248 -3.13729 D5 -0.97122 -0.00384 0.00133 0.00131 0.00264 -0.96858 D6 1.17634 0.00201 0.00105 0.00076 0.00181 1.17815 D7 0.01742 -0.00080 -0.00041 -0.00016 -0.00057 0.01686 D8 -3.13548 -0.00121 -0.00136 -0.00106 -0.00242 -3.13790 D9 0.00273 0.00004 0.00017 0.00009 0.00026 0.00299 D10 2.15115 -0.00224 0.00030 -0.00011 0.00019 2.15134 D11 -2.59365 0.00119 -0.00008 -0.00009 -0.00016 -2.59381 D12 -2.13610 0.00214 -0.00018 -0.00005 -0.00023 -2.13633 D13 0.01232 -0.00013 -0.00005 -0.00024 -0.00030 0.01203 D14 1.55071 0.00329 -0.00043 -0.00022 -0.00065 1.55006 D15 2.59916 -0.00116 0.00027 0.00012 0.00039 2.59955 D16 -1.53561 -0.00343 0.00040 -0.00008 0.00033 -1.53528 D17 0.00278 -0.00001 0.00002 -0.00005 -0.00003 0.00275 D18 2.10975 -0.00083 0.00001 -0.00026 -0.00025 2.10950 D19 -2.10226 -0.00318 0.00025 -0.00013 0.00012 -2.10213 D20 -0.12351 -0.00049 0.00015 0.00021 0.00036 -0.12315 D21 -0.26258 0.00046 -0.00007 0.00210 0.00204 -0.26054 D22 -2.32659 -0.00033 0.00018 0.00087 0.00105 -2.32555 D23 2.03466 -0.00062 0.00025 0.00044 0.00068 2.03534 D24 -2.16279 0.00015 -0.00014 -0.00014 -0.00027 -2.16307 D25 -2.30187 0.00111 -0.00035 0.00175 0.00141 -2.30046 D26 1.91730 0.00031 -0.00011 0.00052 0.00042 1.91772 D27 -0.00463 0.00003 -0.00004 0.00009 0.00005 -0.00458 D28 0.00751 -0.00053 -0.00043 -0.00019 -0.00061 0.00690 D29 3.13355 -0.00096 0.00007 0.00145 0.00152 3.13508 D30 -2.16810 0.00438 -0.00039 -0.00026 -0.00066 -2.16876 D31 0.95794 0.00395 0.00010 0.00138 0.00148 0.95942 D32 1.98175 -0.00154 -0.00017 -0.00034 -0.00050 1.98125 D33 -1.17539 -0.00197 0.00033 0.00130 0.00163 -1.17376 D34 2.09852 0.00322 -0.00023 -0.00016 -0.00039 2.09813 D35 -2.10582 0.00076 -0.00017 -0.00023 -0.00039 -2.10621 D36 2.15582 -0.00022 0.00001 -0.00003 -0.00002 2.15580 D37 -0.00463 0.00003 -0.00004 0.00009 0.00005 -0.00458 D38 2.28770 -0.00102 0.00044 -0.00087 -0.00043 2.28726 D39 -1.92729 -0.00029 0.00005 -0.00029 -0.00024 -1.92753 D40 0.10987 0.00041 -0.00022 0.00010 -0.00011 0.10976 D41 -2.05058 0.00065 -0.00027 0.00022 -0.00005 -2.05063 D42 0.24175 -0.00039 0.00021 -0.00073 -0.00053 0.24122 D43 2.30994 0.00034 -0.00018 -0.00015 -0.00033 2.30961 D44 -0.01554 0.00083 0.00053 0.00021 0.00074 -0.01481 D45 3.13856 0.00117 0.00013 -0.00111 -0.00098 3.13758 D46 0.01677 -0.00159 0.00054 0.00003 0.00057 0.01734 D47 -2.19843 0.00056 0.00018 0.00021 0.00040 -2.19804 D48 -0.03130 0.00154 -0.00048 0.00033 -0.00015 -0.03145 D49 2.18922 -0.00063 -0.00018 -0.00009 -0.00028 2.18895 D50 1.02788 0.00141 -0.00041 -0.00006 -0.00047 1.02741 D51 3.09737 -0.00121 0.00010 0.00001 0.00012 3.09748 D52 -0.92791 -0.00326 -0.00007 -0.00008 -0.00014 -0.92805 D53 -2.10250 0.00216 -0.00006 0.00014 0.00007 -2.10242 D54 -0.03300 -0.00046 0.00044 0.00021 0.00065 -0.03235 D55 2.22490 -0.00252 0.00027 0.00012 0.00039 2.22530 D56 0.00123 -0.00001 0.00001 -0.00003 -0.00002 0.00121 D57 -3.12927 0.00077 0.00036 0.00010 0.00046 -3.12880 D58 3.13090 -0.00080 -0.00035 -0.00024 -0.00060 3.13031 D59 0.00040 -0.00003 0.00000 -0.00011 -0.00011 0.00029 D60 1.98744 0.00020 0.00005 -0.00017 -0.00012 1.98732 D61 -1.22974 0.00025 -0.00004 0.00082 0.00078 -1.22896 D62 3.01031 -0.00025 0.00036 0.00087 0.00124 3.01155 D63 0.88587 0.00217 0.00012 0.00018 0.00030 0.88617 D64 -2.02765 -0.00092 -0.00011 -0.00056 -0.00067 -2.02832 D65 1.03836 -0.00087 -0.00019 0.00043 0.00023 1.03859 D66 -1.00477 -0.00137 0.00021 0.00048 0.00069 -1.00409 D67 -3.12922 0.00106 -0.00003 -0.00022 -0.00025 -3.12947 D68 -1.01602 -0.00151 0.00034 -0.00032 0.00002 -1.01600 D69 2.11513 -0.00224 0.00002 -0.00045 -0.00043 2.11470 D70 -3.09085 0.00115 -0.00007 -0.00008 -0.00016 -3.09100 D71 0.04030 0.00042 -0.00040 -0.00021 -0.00061 0.03969 D72 0.92712 0.00328 0.00007 0.00006 0.00013 0.92725 D73 -2.22491 0.00255 -0.00025 -0.00007 -0.00032 -2.22524 D74 -1.98429 -0.00035 -0.00011 -0.00001 -0.00012 -1.98441 D75 -0.88636 -0.00220 -0.00014 0.00012 -0.00002 -0.88638 D76 1.22837 -0.00033 0.00009 -0.00043 -0.00034 1.22803 D77 -3.01139 0.00024 -0.00033 -0.00050 -0.00083 -3.01222 D78 2.02377 0.00084 0.00003 0.00041 0.00044 2.02421 D79 3.12171 -0.00100 0.00000 0.00054 0.00054 3.12225 D80 -1.04675 0.00087 0.00022 -0.00001 0.00022 -1.04653 D81 0.99667 0.00144 -0.00019 -0.00007 -0.00027 0.99640 D82 0.00277 -0.00001 0.00002 -0.00005 -0.00003 0.00274 D83 0.38648 0.00248 0.00016 -0.00015 0.00000 0.38648 D84 -0.61445 0.00633 -0.00002 0.00003 0.00000 -0.61445 D85 -2.71853 0.00282 -0.00033 0.00049 0.00015 -2.71839 D86 1.50424 0.00268 0.00044 0.00054 0.00098 1.50522 D87 -0.37915 -0.00247 -0.00013 -0.00004 -0.00017 -0.37931 D88 0.00457 0.00001 0.00001 -0.00014 -0.00013 0.00443 D89 -0.99636 0.00387 -0.00017 0.00004 -0.00013 -0.99650 D90 -3.10045 0.00035 -0.00048 0.00050 0.00001 -3.10044 D91 1.12232 0.00022 0.00029 0.00055 0.00084 1.12317 D92 0.61737 -0.00627 0.00005 -0.00028 -0.00022 0.61716 D93 1.00109 -0.00378 0.00019 -0.00038 -0.00018 1.00090 D94 0.00016 0.00007 0.00001 -0.00019 -0.00018 -0.00003 D95 -2.10393 -0.00344 -0.00030 0.00026 -0.00004 -2.10397 D96 2.11884 -0.00358 0.00047 0.00032 0.00079 2.11963 D97 2.72203 -0.00282 0.00030 -0.00089 -0.00058 2.72144 D98 3.10574 -0.00033 0.00044 -0.00099 -0.00055 3.10519 D99 2.10481 0.00352 0.00026 -0.00081 -0.00055 2.10426 D100 0.00073 0.00001 -0.00005 -0.00035 -0.00040 0.00032 D101 -2.05969 -0.00013 0.00072 -0.00030 0.00043 -2.05926 D102 -1.50037 -0.00269 -0.00046 -0.00088 -0.00133 -1.50170 D103 -1.11665 -0.00020 -0.00032 -0.00098 -0.00130 -1.11795 D104 -2.11758 0.00365 -0.00051 -0.00079 -0.00130 -2.11888 D105 2.06152 0.00014 -0.00082 -0.00034 -0.00115 2.06036 D106 0.00110 0.00000 -0.00004 -0.00028 -0.00032 0.00078 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-9.262900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925002 -1.340369 1.380269 2 6 0 -2.036400 -0.400305 1.004531 3 6 0 -2.049918 -0.406019 -0.514210 4 6 0 -0.949160 -1.351411 -0.904190 5 8 0 -0.327875 -1.881457 0.234295 6 1 0 -3.001108 -0.696086 1.472306 7 1 0 -3.024592 -0.693079 -0.964601 8 8 0 -0.515838 -1.741590 -1.975911 9 8 0 -0.469534 -1.720278 2.446466 10 6 0 -0.414575 1.563433 0.901273 11 6 0 -1.693992 1.169361 1.544352 12 6 0 -1.706946 1.165958 -1.072810 13 6 0 -0.421328 1.560781 -0.444217 14 1 0 -1.684018 1.119104 -2.182208 15 1 0 0.435628 1.812646 -1.078492 16 1 0 0.448469 1.817984 1.526086 17 1 0 -1.659204 1.133890 2.654293 18 6 0 -2.839121 2.010274 1.002622 19 1 0 -2.730559 3.059122 1.382901 20 1 0 -3.811245 1.612934 1.392978 21 6 0 -2.846544 2.008164 -0.523736 22 1 0 -2.741340 3.056133 -0.907634 23 1 0 -3.822599 1.610571 -0.903840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503364 0.000000 3 C 2.393219 1.518812 0.000000 4 C 2.284614 2.393723 1.502504 0.000000 5 O 1.400926 2.388751 2.388014 1.401105 0.000000 6 H 2.175726 1.112188 2.221518 3.207440 3.175523 7 H 3.213359 2.222548 1.111416 2.178180 3.181490 8 O 3.404752 3.604745 2.504740 1.220079 2.222590 9 O 1.220065 2.505309 3.604233 3.404850 2.222554 10 C 2.986978 2.548969 2.925180 3.470129 3.509935 11 C 2.630022 1.694845 2.616521 3.592273 3.590267 12 C 3.593147 2.622416 1.703166 2.634353 3.591253 13 C 3.463973 2.924583 2.554508 2.995170 3.509717 14 H 4.395037 3.547968 2.289563 2.876940 4.084357 15 H 4.223544 3.917532 3.379176 3.458218 3.994088 16 H 3.447155 3.371557 3.918027 4.231392 3.994658 17 H 2.878219 2.284238 3.544487 4.398145 4.089149 18 C 3.877277 2.540719 2.960083 4.302186 4.694918 19 H 4.755583 3.548613 4.008679 5.277970 5.612620 20 H 4.129475 2.711844 3.288740 4.717611 5.068252 21 C 4.304676 2.965241 2.542240 3.877055 4.695472 22 H 5.278524 4.012516 3.552372 4.757979 5.613253 23 H 4.724539 3.297880 2.713088 4.126741 5.069784 6 7 8 9 10 6 H 0.000000 7 H 2.437022 0.000000 8 O 4.377196 2.901030 0.000000 9 O 2.899452 4.383930 4.422671 0.000000 10 C 3.481617 3.922439 4.383106 3.629518 0.000000 11 C 2.278955 3.396178 4.717408 3.265443 1.485177 12 C 3.408765 2.281210 3.269275 4.716657 2.392742 13 C 3.927057 3.482481 3.641521 4.373068 1.345510 14 H 4.287786 2.561974 3.096897 5.564322 3.364040 15 H 4.960993 4.273728 3.787247 5.072100 2.168967 16 H 4.268843 4.956926 5.085710 3.769499 1.095460 17 H 2.558635 4.277674 5.569062 3.099158 2.192416 18 C 2.751586 3.348504 5.324076 4.649370 2.467461 19 H 3.766003 4.435790 6.263661 5.393150 2.798720 20 H 2.448304 3.390383 5.784631 4.836028 3.432432 21 C 3.364675 2.742768 4.647758 5.326683 2.853579 22 H 4.450926 3.760329 5.395574 6.263002 3.303655 23 H 3.411977 2.438711 4.829181 5.793285 3.856849 11 12 13 14 15 11 C 0.000000 12 C 2.617197 0.000000 13 C 2.393176 1.484530 0.000000 14 H 3.726912 1.110623 2.193189 0.000000 15 H 3.439245 2.238048 1.095496 2.488391 0.000000 16 H 2.238567 3.438781 2.169054 4.334441 2.604615 17 H 1.111052 3.727547 3.363828 4.836586 4.333902 18 C 1.520502 2.510400 2.853263 3.503082 3.885109 19 H 2.161420 3.265329 3.303927 4.191529 4.199631 20 H 2.168509 3.272304 3.856105 4.189381 4.917721 21 C 2.511763 1.519697 2.467418 2.211882 3.334462 22 H 3.266356 2.161023 2.798802 2.548441 3.415930 23 H 3.274031 2.168460 3.432547 2.539546 4.266595 16 17 18 19 20 16 H 0.000000 17 H 2.486588 0.000000 18 C 3.334552 2.210943 0.000000 19 H 3.415720 2.543768 1.120929 0.000000 20 H 4.266723 2.540015 1.120393 1.805393 0.000000 21 C 3.885235 3.503427 1.526377 2.180190 2.181891 22 H 4.198915 4.189673 2.180014 2.290563 2.918962 23 H 4.918291 4.191397 2.182106 2.918909 2.296847 21 22 23 21 C 0.000000 22 H 1.121020 0.000000 23 H 1.120375 1.805211 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 1.466772 -1.141385 -0.197079 2 6 0 0.155021 -0.758557 -0.823860 3 6 0 0.154902 0.760253 -0.821790 4 6 0 1.467267 1.143228 -0.198455 5 8 0 2.204585 0.000856 0.139837 6 1 0 0.031272 -1.215249 -1.830379 7 1 0 0.019234 1.221734 -1.823726 8 8 0 2.000449 2.212215 0.049696 9 8 0 1.999361 -2.210456 0.051910 10 6 0 -0.975813 -0.680328 1.459195 11 6 0 -1.138290 -1.308699 0.123342 12 6 0 -1.140156 1.308450 0.138980 13 6 0 -0.975987 0.665161 1.466781 14 1 0 -1.087892 2.417754 0.153019 15 1 0 -0.856102 1.289624 2.358849 16 1 0 -0.856046 -1.314949 2.344036 17 1 0 -1.091843 -2.418768 0.128387 18 6 0 -2.373270 -0.759112 -0.572865 19 1 0 -3.286531 -1.145071 -0.049920 20 1 0 -2.407321 -1.137870 -1.626746 21 6 0 -2.374191 0.767237 -0.563676 22 1 0 -3.287929 1.145448 -0.035730 23 1 0 -2.409523 1.158934 -1.612755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915674 0.8660907 0.6527061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8688531848 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=899367. SCF Done: E(RAM1) = -0.137992807298 A.U. after 10 cycles Convg = 0.3029D-08 -V/T = 0.9971 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 0.000007211 -0.000088402 0.000001879 2 6 0.011697257 0.053831507 0.018440390 3 6 0.011943362 0.054807151 -0.019437417 4 6 0.000121126 0.000026978 0.000022709 5 8 -0.000029754 0.000010190 -0.000015529 6 1 0.000052448 0.000209500 -0.000045660 7 1 -0.000040102 -0.000154544 -0.000010511 8 8 -0.000023712 -0.000024947 0.000041053 9 8 0.000013944 0.000017598 -0.000045613 10 6 0.000066375 0.000042498 0.000020940 11 6 -0.011915830 -0.053918409 -0.018438663 12 6 -0.012064281 -0.054877475 0.019398438 13 6 0.000060526 0.000022793 -0.000028831 14 1 0.000049663 0.000032825 0.000003649 15 1 -0.000005421 -0.000011999 -0.000013419 16 1 -0.000007765 -0.000010539 0.000013841 17 1 0.000048545 0.000024441 -0.000013228 18 6 -0.000042863 -0.000066455 0.000008719 19 1 0.000021396 0.000012840 -0.000050845 20 1 0.000025924 -0.000027876 0.000005032 21 6 -0.000020288 0.000195070 0.000115816 22 1 0.000013859 0.000005164 0.000032033 23 1 0.000028379 -0.000057909 -0.000004784 ------------------------------------------------------------------- Cartesian Forces: Max 0.054877475 RMS 0.014153264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031080615 RMS 0.004275437 Search for a local minimum. Step number 25 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 17 18 19 20 21 22 23 24 25 DE= -8.97D-07 DEPred=-9.26D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 8.48D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00630 0.00875 0.01074 0.01328 0.01485 Eigenvalues --- 0.02097 0.02169 0.02348 0.02567 0.02643 Eigenvalues --- 0.02950 0.03093 0.03353 0.03792 0.03807 Eigenvalues --- 0.04275 0.04386 0.04771 0.05493 0.05888 Eigenvalues --- 0.06201 0.06367 0.06653 0.07371 0.08012 Eigenvalues --- 0.08419 0.08797 0.10123 0.10328 0.10654 Eigenvalues --- 0.13696 0.14538 0.15998 0.16027 0.18761 Eigenvalues --- 0.23345 0.24996 0.26239 0.26347 0.28116 Eigenvalues --- 0.28601 0.29564 0.30852 0.30895 0.31012 Eigenvalues --- 0.31013 0.32933 0.33498 0.33575 0.33687 Eigenvalues --- 0.34317 0.35743 0.37360 0.39034 0.42943 Eigenvalues --- 0.47710 0.51876 0.59065 0.67069 0.96944 Eigenvalues --- 1.106371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.14629481D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05188 0.14474 -0.33763 0.09898 0.04203 Iteration 1 RMS(Cart)= 0.00021807 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84095 -0.00048 0.00003 0.00016 0.00019 2.84114 R2 2.64737 0.00170 -0.00006 -0.00002 -0.00008 2.64729 R3 2.30559 -0.00004 -0.00002 -0.00001 -0.00003 2.30555 R4 2.87014 0.00310 -0.00036 0.00020 -0.00016 2.86998 R5 2.10173 0.00789 0.00010 -0.00010 0.00000 2.10173 R6 3.20279 -0.03054 0.00000 0.00000 0.00000 3.20279 R7 4.80126 -0.01244 -0.00002 0.00018 0.00017 4.80144 R8 2.83932 -0.00050 0.00003 0.00015 0.00018 2.83950 R9 2.10027 0.00799 0.00013 -0.00003 0.00010 2.10037 R10 3.21852 -0.03108 0.00000 0.00000 0.00000 3.21852 R11 4.80414 -0.01255 -0.00002 0.00022 0.00022 4.80435 R12 2.64770 0.00167 -0.00007 -0.00005 -0.00012 2.64759 R13 2.30562 -0.00004 -0.00002 -0.00001 -0.00003 2.30559 R14 4.30660 -0.01195 -0.00024 -0.00026 -0.00050 4.30611 R15 5.19974 -0.00222 -0.00046 -0.00007 -0.00053 5.19922 R16 4.31086 -0.01210 -0.00018 0.00002 -0.00015 4.31071 R17 5.18308 -0.00213 -0.00034 0.00059 0.00026 5.18334 R18 2.80658 -0.00195 0.00006 0.00013 0.00020 2.80677 R19 2.54264 -0.00453 -0.00001 0.00010 0.00009 2.54274 R20 2.07012 0.00000 -0.00001 -0.00001 -0.00001 2.07011 R21 2.09958 -0.00001 -0.00003 0.00000 -0.00003 2.09955 R22 2.87333 0.00740 0.00006 -0.00007 -0.00001 2.87332 R23 2.80536 -0.00186 0.00005 0.00012 0.00017 2.80552 R24 2.09877 0.00000 -0.00002 0.00001 -0.00001 2.09876 R25 2.87181 0.00755 0.00007 -0.00001 0.00006 2.87187 R26 2.07019 0.00000 -0.00001 0.00000 -0.00001 2.07018 R27 2.11825 0.00000 0.00000 0.00003 0.00003 2.11828 R28 2.11724 -0.00001 0.00002 -0.00004 -0.00002 2.11722 R29 2.88443 -0.00075 -0.00011 -0.00012 -0.00022 2.88421 R30 2.11842 0.00000 -0.00001 0.00003 0.00002 2.11844 R31 2.11720 0.00000 0.00004 -0.00002 0.00002 2.11722 A1 1.93069 -0.00116 -0.00012 0.00014 0.00002 1.93071 A2 2.33105 0.00061 0.00015 -0.00005 0.00010 2.33115 A3 2.02135 0.00054 -0.00002 -0.00009 -0.00011 2.02124 A4 1.82776 0.00039 0.00007 -0.00010 -0.00003 1.82773 A5 1.94962 0.00008 -0.00016 0.00029 0.00013 1.94975 A6 2.54461 -0.00104 0.00028 -0.00020 0.00008 2.54469 A7 1.99528 -0.00418 0.00004 0.00003 0.00008 1.99536 A8 1.57080 -0.00039 0.00005 0.00008 0.00012 1.57093 A9 1.82905 0.00043 0.00007 -0.00008 0.00000 1.82904 A10 1.99764 -0.00422 -0.00003 -0.00006 -0.00008 1.99756 A11 1.57376 -0.00041 0.00001 -0.00014 -0.00014 1.57362 A12 1.95496 0.00001 -0.00009 0.00018 0.00009 1.95505 A13 2.54297 -0.00103 0.00022 -0.00017 0.00005 2.54302 A14 1.93049 -0.00118 -0.00012 0.00013 0.00001 1.93051 A15 2.33147 0.00062 0.00015 -0.00007 0.00008 2.33155 A16 2.02116 0.00056 -0.00003 -0.00007 -0.00011 2.02105 A17 1.90664 0.00153 0.00010 -0.00010 0.00000 1.90664 A18 0.79274 -0.00880 0.00012 0.00009 0.00022 0.79295 A19 0.79847 -0.00900 0.00010 -0.00003 0.00008 0.79855 A20 2.01324 -0.00094 -0.00001 -0.00001 -0.00002 2.01322 A21 2.08676 0.00046 -0.00004 -0.00008 -0.00013 2.08664 A22 2.18312 0.00048 0.00005 0.00009 0.00014 2.18326 A23 2.34284 0.00036 0.00012 -0.00003 0.00009 2.34293 A24 1.59421 -0.00137 0.00025 0.00017 0.00042 1.59463 A25 1.99771 -0.00045 -0.00023 -0.00018 -0.00041 1.99730 A26 1.92599 0.00165 -0.00002 -0.00008 -0.00011 1.92588 A27 1.97922 -0.00226 0.00007 0.00014 0.00021 1.97943 A28 2.34182 0.00053 0.00009 -0.00015 -0.00006 2.34176 A29 1.59573 -0.00148 0.00025 0.00013 0.00038 1.59611 A30 2.00017 -0.00046 -0.00022 -0.00018 -0.00040 1.99978 A31 1.92733 0.00156 -0.00002 -0.00005 -0.00007 1.92726 A32 1.98206 -0.00224 0.00005 0.00012 0.00017 1.98223 A33 2.01340 -0.00085 -0.00002 -0.00001 -0.00003 2.01337 A34 2.18291 0.00043 0.00005 0.00008 0.00014 2.18304 A35 2.08682 0.00041 -0.00004 -0.00007 -0.00011 2.08671 A36 0.70296 -0.00667 0.00001 -0.00007 -0.00005 0.70291 A37 2.60005 -0.00296 0.00005 -0.00007 -0.00002 2.60003 A38 1.50815 0.00238 0.00008 0.00024 0.00031 1.50846 A39 1.57177 0.00035 -0.00005 -0.00006 -0.00011 1.57167 A40 2.62218 -0.00053 0.00009 0.00030 0.00038 2.62256 A41 1.09352 0.00035 0.00001 0.00025 0.00026 1.09377 A42 1.74066 -0.00053 -0.00002 -0.00013 -0.00016 1.74050 A43 1.90041 0.00366 0.00003 -0.00004 -0.00002 1.90039 A44 1.91048 -0.00156 -0.00003 0.00003 0.00000 1.91048 A45 1.93818 -0.00282 -0.00001 0.00001 0.00001 1.93819 A46 1.87305 -0.00057 -0.00007 0.00011 0.00004 1.87309 A47 1.91879 0.00104 -0.00006 -0.00019 -0.00025 1.91854 A48 1.92165 0.00036 0.00014 0.00008 0.00022 1.92187 A49 0.70763 -0.00683 0.00001 -0.00008 -0.00006 0.70757 A50 1.56684 0.00045 -0.00001 0.00013 0.00012 1.56696 A51 2.60533 -0.00301 0.00006 -0.00008 -0.00002 2.60531 A52 1.50802 0.00236 0.00004 0.00004 0.00008 1.50810 A53 1.73393 -0.00043 0.00003 0.00016 0.00019 1.73412 A54 2.62952 -0.00057 0.00004 0.00001 0.00005 2.62957 A55 1.09214 0.00031 -0.00002 0.00010 0.00008 1.09222 A56 1.93737 -0.00289 0.00002 0.00009 0.00012 1.93749 A57 1.90072 0.00378 0.00005 -0.00002 0.00002 1.90075 A58 1.91139 -0.00161 -0.00005 -0.00005 -0.00010 1.91129 A59 1.91846 0.00098 -0.00006 -0.00019 -0.00025 1.91821 A60 1.92196 0.00041 0.00013 0.00005 0.00018 1.92213 A61 1.87269 -0.00055 -0.00008 0.00011 0.00003 1.87272 D1 -0.01206 0.00049 0.00024 0.00007 0.00031 -0.01175 D2 2.15666 -0.00433 0.00025 0.00022 0.00046 2.15712 D3 -1.97980 0.00154 -0.00024 0.00027 0.00004 -1.97976 D4 -3.13729 0.00094 -0.00023 -0.00005 -0.00028 -3.13757 D5 -0.96858 -0.00389 -0.00022 0.00009 -0.00013 -0.96870 D6 1.17815 0.00198 -0.00070 0.00015 -0.00055 1.17760 D7 0.01686 -0.00081 -0.00026 0.00009 -0.00017 0.01669 D8 -3.13790 -0.00116 0.00012 0.00019 0.00031 -3.13759 D9 0.00299 0.00000 -0.00012 -0.00019 -0.00032 0.00267 D10 2.15134 -0.00226 -0.00020 -0.00006 -0.00026 2.15109 D11 -2.59381 0.00118 -0.00041 0.00010 -0.00031 -2.59412 D12 -2.13633 0.00214 0.00000 -0.00050 -0.00051 -2.13684 D13 0.01203 -0.00012 -0.00008 -0.00037 -0.00045 0.01158 D14 1.55006 0.00332 -0.00028 -0.00021 -0.00050 1.54956 D15 2.59955 -0.00119 0.00025 -0.00043 -0.00018 2.59937 D16 -1.53528 -0.00346 0.00017 -0.00029 -0.00012 -1.53539 D17 0.00275 -0.00002 -0.00003 -0.00013 -0.00016 0.00259 D18 2.10950 -0.00080 0.00006 -0.00005 0.00001 2.10951 D19 -2.10213 -0.00317 0.00007 0.00005 0.00012 -2.10201 D20 -0.12315 -0.00048 0.00045 -0.00017 0.00028 -0.12287 D21 -0.26054 0.00044 0.00066 0.00070 0.00136 -0.25918 D22 -2.32555 -0.00034 0.00063 0.00008 0.00071 -2.32484 D23 2.03534 -0.00062 0.00049 0.00000 0.00049 2.03582 D24 -2.16307 0.00018 0.00002 0.00005 0.00007 -2.16300 D25 -2.30046 0.00110 0.00023 0.00092 0.00115 -2.29931 D26 1.91772 0.00032 0.00020 0.00030 0.00049 1.91821 D27 -0.00458 0.00004 0.00006 0.00022 0.00027 -0.00431 D28 0.00690 -0.00049 -0.00002 0.00026 0.00024 0.00714 D29 3.13508 -0.00099 -0.00064 -0.00007 -0.00071 3.13437 D30 -2.16876 0.00443 0.00001 0.00028 0.00029 -2.16847 D31 0.95942 0.00392 -0.00060 -0.00005 -0.00066 0.95877 D32 1.98125 -0.00151 0.00032 -0.00030 0.00001 1.98126 D33 -1.17376 -0.00202 -0.00030 -0.00064 -0.00093 -1.17469 D34 2.09813 0.00323 -0.00006 -0.00003 -0.00009 2.09803 D35 -2.10621 0.00078 -0.00005 -0.00004 -0.00009 -2.10630 D36 2.15580 -0.00021 0.00009 0.00026 0.00035 2.15615 D37 -0.00458 0.00004 0.00006 0.00022 0.00027 -0.00431 D38 2.28726 -0.00101 -0.00002 -0.00007 -0.00009 2.28717 D39 -1.92753 -0.00028 -0.00007 0.00018 0.00011 -1.92742 D40 0.10976 0.00041 -0.00023 0.00077 0.00054 0.11030 D41 -2.05063 0.00066 -0.00026 0.00073 0.00046 -2.05016 D42 0.24122 -0.00038 -0.00034 0.00044 0.00010 0.24132 D43 2.30961 0.00034 -0.00039 0.00069 0.00030 2.30991 D44 -0.01481 0.00080 0.00018 -0.00023 -0.00005 -0.01486 D45 3.13758 0.00121 0.00067 0.00004 0.00071 3.13829 D46 0.01734 -0.00160 0.00018 0.00019 0.00037 0.01771 D47 -2.19804 0.00055 0.00015 0.00028 0.00043 -2.19761 D48 -0.03145 0.00153 -0.00010 0.00030 0.00020 -0.03125 D49 2.18895 -0.00062 -0.00007 0.00006 -0.00001 2.18894 D50 1.02741 0.00143 -0.00015 -0.00003 -0.00018 1.02723 D51 3.09748 -0.00121 0.00010 0.00000 0.00010 3.09758 D52 -0.92805 -0.00327 -0.00002 -0.00003 -0.00005 -0.92810 D53 -2.10242 0.00216 0.00011 0.00002 0.00012 -2.10231 D54 -0.03235 -0.00047 0.00035 0.00005 0.00040 -0.03195 D55 2.22530 -0.00253 0.00023 0.00001 0.00025 2.22555 D56 0.00121 0.00000 -0.00003 -0.00004 -0.00006 0.00115 D57 -3.12880 0.00076 0.00023 0.00000 0.00022 -3.12858 D58 3.13031 -0.00079 -0.00030 -0.00009 -0.00038 3.12992 D59 0.00029 -0.00003 -0.00004 -0.00005 -0.00010 0.00020 D60 1.98732 0.00021 0.00001 -0.00003 -0.00002 1.98730 D61 -1.22896 0.00024 0.00012 0.00044 0.00056 -1.22840 D62 3.01155 -0.00028 0.00021 0.00031 0.00052 3.01207 D63 0.88617 0.00216 0.00006 0.00018 0.00024 0.88641 D64 -2.02832 -0.00088 -0.00027 -0.00023 -0.00050 -2.02881 D65 1.03859 -0.00085 -0.00015 0.00023 0.00008 1.03868 D66 -1.00409 -0.00138 -0.00007 0.00011 0.00004 -1.00404 D67 -3.12947 0.00106 -0.00022 -0.00002 -0.00024 -3.12970 D68 -1.01600 -0.00151 0.00013 -0.00025 -0.00012 -1.01612 D69 2.11470 -0.00222 -0.00011 -0.00028 -0.00039 2.11431 D70 -3.09100 0.00114 -0.00010 -0.00008 -0.00018 -3.09119 D71 0.03969 0.00043 -0.00034 -0.00011 -0.00045 0.03924 D72 0.92725 0.00326 0.00003 -0.00004 -0.00002 0.92723 D73 -2.22524 0.00255 -0.00021 -0.00007 -0.00029 -2.22552 D74 -1.98441 -0.00035 0.00002 0.00011 0.00014 -1.98428 D75 -0.88638 -0.00219 -0.00001 0.00013 0.00012 -0.88625 D76 1.22803 -0.00033 -0.00004 -0.00006 -0.00010 1.22793 D77 -3.01222 0.00027 -0.00014 0.00004 -0.00010 -3.01233 D78 2.02421 0.00083 0.00030 0.00031 0.00060 2.02481 D79 3.12225 -0.00102 0.00027 0.00032 0.00059 3.12284 D80 -1.04653 0.00085 0.00023 0.00014 0.00037 -1.04616 D81 0.99640 0.00144 0.00013 0.00023 0.00036 0.99676 D82 0.00274 -0.00001 -0.00003 -0.00013 -0.00016 0.00257 D83 0.38648 0.00247 0.00001 -0.00020 -0.00019 0.38630 D84 -0.61445 0.00632 -0.00003 -0.00007 -0.00011 -0.61456 D85 -2.71839 0.00282 -0.00006 0.00001 -0.00005 -2.71844 D86 1.50522 0.00265 0.00000 -0.00004 -0.00004 1.50518 D87 -0.37931 -0.00246 -0.00009 -0.00014 -0.00023 -0.37954 D88 0.00443 0.00002 -0.00004 -0.00021 -0.00025 0.00418 D89 -0.99650 0.00387 -0.00009 -0.00008 -0.00017 -0.99667 D90 -3.10044 0.00037 -0.00012 0.00000 -0.00011 -3.10055 D91 1.12317 0.00020 -0.00005 -0.00005 -0.00010 1.12306 D92 0.61716 -0.00627 -0.00004 -0.00026 -0.00030 0.61685 D93 1.00090 -0.00379 0.00000 -0.00033 -0.00033 1.00058 D94 -0.00003 0.00007 -0.00004 -0.00021 -0.00025 -0.00028 D95 -2.10397 -0.00343 -0.00007 -0.00012 -0.00019 -2.10415 D96 2.11963 -0.00360 -0.00001 -0.00017 -0.00018 2.11946 D97 2.72144 -0.00282 -0.00006 -0.00043 -0.00049 2.72096 D98 3.10519 -0.00034 -0.00001 -0.00050 -0.00051 3.10468 D99 2.10426 0.00351 -0.00006 -0.00037 -0.00043 2.10383 D100 0.00032 0.00001 -0.00008 -0.00029 -0.00037 -0.00005 D101 -2.05926 -0.00016 -0.00002 -0.00034 -0.00036 -2.05962 D102 -1.50170 -0.00267 -0.00010 -0.00036 -0.00045 -1.50215 D103 -1.11795 -0.00019 -0.00005 -0.00043 -0.00048 -1.11843 D104 -2.11888 0.00367 -0.00010 -0.00030 -0.00040 -2.11928 D105 2.06036 0.00016 -0.00012 -0.00022 -0.00034 2.06002 D106 0.00078 0.00000 -0.00006 -0.00027 -0.00033 0.00045 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.077853D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 -DE/DX = -0.0005 ! ! R2 R(1,5) 1.4009 -DE/DX = 0.0017 ! ! R3 R(1,9) 1.2201 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5188 -DE/DX = 0.0031 ! ! R5 R(2,6) 1.1122 -DE/DX = 0.0079 ! ! R6 R(2,11) 1.6948 -DE/DX = -0.0305 ! ! R7 R(2,18) 2.5407 -DE/DX = -0.0124 ! ! R8 R(3,4) 1.5025 -DE/DX = -0.0005 ! ! R9 R(3,7) 1.1114 -DE/DX = 0.008 ! ! R10 R(3,12) 1.7032 -DE/DX = -0.0311 ! ! R11 R(3,21) 2.5422 -DE/DX = -0.0125 ! ! R12 R(4,5) 1.4011 -DE/DX = 0.0017 ! ! R13 R(4,8) 1.2201 -DE/DX = 0.0 ! ! R14 R(6,11) 2.279 -DE/DX = -0.012 ! ! R15 R(6,18) 2.7516 -DE/DX = -0.0022 ! ! R16 R(7,12) 2.2812 -DE/DX = -0.0121 ! ! R17 R(7,21) 2.7428 -DE/DX = -0.0021 ! ! R18 R(10,11) 1.4852 -DE/DX = -0.0019 ! ! R19 R(10,13) 1.3455 -DE/DX = -0.0045 ! ! R20 R(10,16) 1.0955 -DE/DX = 0.0 ! ! R21 R(11,17) 1.1111 -DE/DX = 0.0 ! ! R22 R(11,18) 1.5205 -DE/DX = 0.0074 ! ! R23 R(12,13) 1.4845 -DE/DX = -0.0019 ! ! R24 R(12,14) 1.1106 -DE/DX = 0.0 ! ! R25 R(12,21) 1.5197 -DE/DX = 0.0076 ! ! R26 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R27 R(18,19) 1.1209 -DE/DX = 0.0 ! ! R28 R(18,20) 1.1204 -DE/DX = 0.0 ! ! R29 R(18,21) 1.5264 -DE/DX = -0.0008 ! ! R30 R(21,22) 1.121 -DE/DX = 0.0 ! ! R31 R(21,23) 1.1204 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6204 -DE/DX = -0.0012 ! ! A2 A(2,1,9) 133.5592 -DE/DX = 0.0006 ! ! A3 A(5,1,9) 115.8146 -DE/DX = 0.0005 ! ! A4 A(1,2,3) 104.7231 -DE/DX = 0.0004 ! ! A5 A(1,2,6) 111.705 -DE/DX = 0.0001 ! ! A6 A(1,2,18) 145.7952 -DE/DX = -0.001 ! ! A7 A(3,2,6) 114.3211 -DE/DX = -0.0042 ! ! A8 A(3,2,18) 90.0003 -DE/DX = -0.0004 ! ! A9 A(2,3,4) 104.7966 -DE/DX = 0.0004 ! ! A10 A(2,3,7) 114.4563 -DE/DX = -0.0042 ! ! A11 A(2,3,21) 90.1698 -DE/DX = -0.0004 ! ! A12 A(4,3,7) 112.0109 -DE/DX = 0.0 ! ! A13 A(4,3,21) 145.7015 -DE/DX = -0.001 ! ! A14 A(3,4,5) 110.6091 -DE/DX = -0.0012 ! ! A15 A(3,4,8) 133.5833 -DE/DX = 0.0006 ! ! A16 A(5,4,8) 115.8037 -DE/DX = 0.0006 ! ! A17 A(1,5,4) 109.2424 -DE/DX = 0.0015 ! ! A18 A(2,6,11) 45.4205 -DE/DX = -0.0088 ! ! A19 A(3,7,12) 45.7489 -DE/DX = -0.009 ! ! A20 A(11,10,13) 115.3499 -DE/DX = -0.0009 ! ! A21 A(11,10,16) 119.5628 -DE/DX = 0.0005 ! ! A22 A(13,10,16) 125.0835 -DE/DX = 0.0005 ! ! A23 A(6,11,10) 134.2348 -DE/DX = 0.0004 ! ! A24 A(6,11,17) 91.3413 -DE/DX = -0.0014 ! ! A25 A(10,11,17) 114.4603 -DE/DX = -0.0005 ! ! A26 A(10,11,18) 110.3511 -DE/DX = 0.0017 ! ! A27 A(17,11,18) 113.4011 -DE/DX = -0.0023 ! ! A28 A(7,12,13) 134.1763 -DE/DX = 0.0005 ! ! A29 A(7,12,14) 91.4284 -DE/DX = -0.0015 ! ! A30 A(13,12,14) 114.6014 -DE/DX = -0.0005 ! ! A31 A(13,12,21) 110.4279 -DE/DX = 0.0016 ! ! A32 A(14,12,21) 113.5636 -DE/DX = -0.0022 ! ! A33 A(10,13,12) 115.3593 -DE/DX = -0.0008 ! ! A34 A(10,13,15) 125.0714 -DE/DX = 0.0004 ! ! A35 A(12,13,15) 119.5661 -DE/DX = 0.0004 ! ! A36 A(2,18,11) 40.2765 -DE/DX = -0.0067 ! ! A37 A(2,18,19) 148.9718 -DE/DX = -0.003 ! ! A38 A(2,18,20) 86.4105 -DE/DX = 0.0024 ! ! A39 A(2,18,21) 90.0559 -DE/DX = 0.0003 ! ! A40 A(6,18,19) 150.2396 -DE/DX = -0.0005 ! ! A41 A(6,18,20) 62.6538 -DE/DX = 0.0003 ! ! A42 A(6,18,21) 99.7325 -DE/DX = -0.0005 ! ! A43 A(11,18,19) 108.8853 -DE/DX = 0.0037 ! ! A44 A(11,18,20) 109.4626 -DE/DX = -0.0016 ! ! A45 A(11,18,21) 111.0497 -DE/DX = -0.0028 ! ! A46 A(19,18,20) 107.3178 -DE/DX = -0.0006 ! ! A47 A(19,18,21) 109.9387 -DE/DX = 0.001 ! ! A48 A(20,18,21) 110.1022 -DE/DX = 0.0004 ! ! A49 A(3,21,12) 40.5442 -DE/DX = -0.0068 ! ! A50 A(3,21,18) 89.7732 -DE/DX = 0.0004 ! ! A51 A(3,21,22) 149.2742 -DE/DX = -0.003 ! ! A52 A(3,21,23) 86.4031 -DE/DX = 0.0024 ! ! A53 A(7,21,18) 99.3469 -DE/DX = -0.0004 ! ! A54 A(7,21,22) 150.6602 -DE/DX = -0.0006 ! ! A55 A(7,21,23) 62.575 -DE/DX = 0.0003 ! ! A56 A(12,21,18) 111.0032 -DE/DX = -0.0029 ! ! A57 A(12,21,22) 108.9035 -DE/DX = 0.0038 ! ! A58 A(12,21,23) 109.5143 -DE/DX = -0.0016 ! ! A59 A(18,21,22) 109.9196 -DE/DX = 0.001 ! ! A60 A(18,21,23) 110.12 -DE/DX = 0.0004 ! ! A61 A(22,21,23) 107.297 -DE/DX = -0.0006 ! ! D1 D(5,1,2,3) -0.6909 -DE/DX = 0.0005 ! ! D2 D(5,1,2,6) 123.5673 -DE/DX = -0.0043 ! ! D3 D(5,1,2,18) -113.4343 -DE/DX = 0.0015 ! ! D4 D(9,1,2,3) -179.7537 -DE/DX = 0.0009 ! ! D5 D(9,1,2,6) -55.4955 -DE/DX = -0.0039 ! ! D6 D(9,1,2,18) 67.503 -DE/DX = 0.002 ! ! D7 D(2,1,5,4) 0.966 -DE/DX = -0.0008 ! ! D8 D(9,1,5,4) -179.7885 -DE/DX = -0.0012 ! ! D9 D(1,2,3,4) 0.1712 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 123.2629 -DE/DX = -0.0023 ! ! D11 D(1,2,3,21) -148.6145 -DE/DX = 0.0012 ! ! D12 D(6,2,3,4) -122.4027 -DE/DX = 0.0021 ! ! D13 D(6,2,3,7) 0.689 -DE/DX = -0.0001 ! ! D14 D(6,2,3,21) 88.8116 -DE/DX = 0.0033 ! ! D15 D(18,2,3,4) 148.9433 -DE/DX = -0.0012 ! ! D16 D(18,2,3,7) -87.965 -DE/DX = -0.0035 ! ! D17 D(18,2,3,21) 0.1576 -DE/DX = 0.0 ! ! D18 D(1,2,6,11) 120.8657 -DE/DX = -0.0008 ! ! D19 D(3,2,6,11) -120.4435 -DE/DX = -0.0032 ! ! D20 D(1,2,18,11) -7.0559 -DE/DX = -0.0005 ! ! D21 D(1,2,18,19) -14.9278 -DE/DX = 0.0004 ! ! D22 D(1,2,18,20) -133.244 -DE/DX = -0.0003 ! ! D23 D(1,2,18,21) 116.6163 -DE/DX = -0.0006 ! ! D24 D(3,2,18,11) -123.9347 -DE/DX = 0.0002 ! ! D25 D(3,2,18,19) -131.8066 -DE/DX = 0.0011 ! ! D26 D(3,2,18,20) 109.8771 -DE/DX = 0.0003 ! ! D27 D(3,2,18,21) -0.2626 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.3952 -DE/DX = -0.0005 ! ! D29 D(2,3,4,8) 179.6267 -DE/DX = -0.001 ! ! D30 D(7,3,4,5) -124.2605 -DE/DX = 0.0044 ! ! D31 D(7,3,4,8) 54.971 -DE/DX = 0.0039 ! ! D32 D(21,3,4,5) 113.517 -DE/DX = -0.0015 ! ! D33 D(21,3,4,8) -67.2515 -DE/DX = -0.002 ! ! D34 D(2,3,7,12) 120.2139 -DE/DX = 0.0032 ! ! D35 D(4,3,7,12) -120.6772 -DE/DX = 0.0008 ! ! D36 D(2,3,21,12) 123.5184 -DE/DX = -0.0002 ! ! D37 D(2,3,21,18) -0.2624 -DE/DX = 0.0 ! ! D38 D(2,3,21,22) 131.0505 -DE/DX = -0.001 ! ! D39 D(2,3,21,23) -110.4392 -DE/DX = -0.0003 ! ! D40 D(4,3,21,12) 6.2886 -DE/DX = 0.0004 ! ! D41 D(4,3,21,18) -117.4922 -DE/DX = 0.0007 ! ! D42 D(4,3,21,22) 13.8207 -DE/DX = -0.0004 ! ! D43 D(4,3,21,23) 132.331 -DE/DX = 0.0003 ! ! D44 D(3,4,5,1) -0.8483 -DE/DX = 0.0008 ! ! D45 D(8,4,5,1) 179.7701 -DE/DX = 0.0012 ! ! D46 D(2,6,11,10) 0.9935 -DE/DX = -0.0016 ! ! D47 D(2,6,11,17) -125.9383 -DE/DX = 0.0005 ! ! D48 D(3,7,12,13) -1.8019 -DE/DX = 0.0015 ! ! D49 D(3,7,12,14) 125.4173 -DE/DX = -0.0006 ! ! D50 D(13,10,11,6) 58.8663 -DE/DX = 0.0014 ! ! D51 D(13,10,11,17) 177.4728 -DE/DX = -0.0012 ! ! D52 D(13,10,11,18) -53.1736 -DE/DX = -0.0033 ! ! D53 D(16,10,11,6) -120.4601 -DE/DX = 0.0022 ! ! D54 D(16,10,11,17) -1.8536 -DE/DX = -0.0005 ! ! D55 D(16,10,11,18) 127.5001 -DE/DX = -0.0025 ! ! D56 D(11,10,13,12) 0.0693 -DE/DX = 0.0 ! ! D57 D(11,10,13,15) -179.2672 -DE/DX = 0.0008 ! ! D58 D(16,10,13,12) 179.3533 -DE/DX = -0.0008 ! ! D59 D(16,10,13,15) 0.0167 -DE/DX = 0.0 ! ! D60 D(10,11,18,2) 113.8649 -DE/DX = 0.0002 ! ! D61 D(10,11,18,19) -70.4141 -DE/DX = 0.0002 ! ! D62 D(10,11,18,20) 172.549 -DE/DX = -0.0003 ! ! D63 D(10,11,18,21) 50.7735 -DE/DX = 0.0022 ! ! D64 D(17,11,18,2) -116.214 -DE/DX = -0.0009 ! ! D65 D(17,11,18,19) 59.507 -DE/DX = -0.0009 ! ! D66 D(17,11,18,20) -57.5299 -DE/DX = -0.0014 ! ! D67 D(17,11,18,21) -179.3054 -DE/DX = 0.0011 ! ! D68 D(7,12,13,10) -58.2126 -DE/DX = -0.0015 ! ! D69 D(7,12,13,15) 121.1631 -DE/DX = -0.0022 ! ! D70 D(14,12,13,10) -177.1015 -DE/DX = 0.0011 ! ! D71 D(14,12,13,15) 2.2742 -DE/DX = 0.0004 ! ! D72 D(21,12,13,10) 53.1277 -DE/DX = 0.0033 ! ! D73 D(21,12,13,15) -127.4966 -DE/DX = 0.0025 ! ! D74 D(13,12,21,3) -113.6986 -DE/DX = -0.0004 ! ! D75 D(13,12,21,18) -50.7856 -DE/DX = -0.0022 ! ! D76 D(13,12,21,22) 70.3609 -DE/DX = -0.0003 ! ! D77 D(13,12,21,23) -172.5877 -DE/DX = 0.0003 ! ! D78 D(14,12,21,3) 115.9788 -DE/DX = 0.0008 ! ! D79 D(14,12,21,18) 178.8917 -DE/DX = -0.001 ! ! D80 D(14,12,21,22) -59.9618 -DE/DX = 0.0009 ! ! D81 D(14,12,21,23) 57.0896 -DE/DX = 0.0014 ! ! D82 D(2,18,21,3) 0.1569 -DE/DX = 0.0 ! ! D83 D(2,18,21,7) 22.1439 -DE/DX = 0.0025 ! ! D84 D(2,18,21,12) -35.2051 -DE/DX = 0.0063 ! ! D85 D(2,18,21,22) -155.752 -DE/DX = 0.0028 ! ! D86 D(2,18,21,23) 86.2426 -DE/DX = 0.0027 ! ! D87 D(6,18,21,3) -21.733 -DE/DX = -0.0025 ! ! D88 D(6,18,21,7) 0.254 -DE/DX = 0.0 ! ! D89 D(6,18,21,12) -57.095 -DE/DX = 0.0039 ! ! D90 D(6,18,21,22) -177.6419 -DE/DX = 0.0004 ! ! D91 D(6,18,21,23) 64.3527 -DE/DX = 0.0002 ! ! D92 D(11,18,21,3) 35.3604 -DE/DX = -0.0063 ! ! D93 D(11,18,21,7) 57.3475 -DE/DX = -0.0038 ! ! D94 D(11,18,21,12) -0.0016 -DE/DX = 0.0001 ! ! D95 D(11,18,21,22) -120.5485 -DE/DX = -0.0034 ! ! D96 D(11,18,21,23) 121.4461 -DE/DX = -0.0036 ! ! D97 D(19,18,21,3) 155.9273 -DE/DX = -0.0028 ! ! D98 D(19,18,21,7) 177.9144 -DE/DX = -0.0003 ! ! D99 D(19,18,21,12) 120.5653 -DE/DX = 0.0035 ! ! D100 D(19,18,21,22) 0.0184 -DE/DX = 0.0 ! ! D101 D(19,18,21,23) -117.987 -DE/DX = -0.0002 ! ! D102 D(20,18,21,3) -86.041 -DE/DX = -0.0027 ! ! D103 D(20,18,21,7) -64.0539 -DE/DX = -0.0002 ! ! D104 D(20,18,21,12) -121.403 -DE/DX = 0.0037 ! ! D105 D(20,18,21,22) 118.0502 -DE/DX = 0.0002 ! ! D106 D(20,18,21,23) 0.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925002 -1.340369 1.380269 2 6 0 -2.036400 -0.400305 1.004531 3 6 0 -2.049918 -0.406019 -0.514210 4 6 0 -0.949160 -1.351411 -0.904190 5 8 0 -0.327875 -1.881457 0.234295 6 1 0 -3.001108 -0.696086 1.472306 7 1 0 -3.024592 -0.693079 -0.964601 8 8 0 -0.515838 -1.741590 -1.975911 9 8 0 -0.469534 -1.720278 2.446466 10 6 0 -0.414575 1.563433 0.901273 11 6 0 -1.693992 1.169361 1.544352 12 6 0 -1.706946 1.165958 -1.072810 13 6 0 -0.421328 1.560781 -0.444217 14 1 0 -1.684018 1.119104 -2.182208 15 1 0 0.435628 1.812646 -1.078492 16 1 0 0.448469 1.817984 1.526086 17 1 0 -1.659204 1.133890 2.654293 18 6 0 -2.839121 2.010274 1.002622 19 1 0 -2.730559 3.059122 1.382901 20 1 0 -3.811245 1.612934 1.392978 21 6 0 -2.846544 2.008164 -0.523736 22 1 0 -2.741340 3.056133 -0.907634 23 1 0 -3.822599 1.610571 -0.903840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503364 0.000000 3 C 2.393219 1.518812 0.000000 4 C 2.284614 2.393723 1.502504 0.000000 5 O 1.400926 2.388751 2.388014 1.401105 0.000000 6 H 2.175726 1.112188 2.221518 3.207440 3.175523 7 H 3.213359 2.222548 1.111416 2.178180 3.181490 8 O 3.404752 3.604745 2.504740 1.220079 2.222590 9 O 1.220065 2.505309 3.604233 3.404850 2.222554 10 C 2.986978 2.548969 2.925180 3.470129 3.509935 11 C 2.630022 1.694845 2.616521 3.592273 3.590267 12 C 3.593147 2.622416 1.703166 2.634353 3.591253 13 C 3.463973 2.924583 2.554508 2.995170 3.509717 14 H 4.395037 3.547968 2.289563 2.876940 4.084357 15 H 4.223544 3.917532 3.379176 3.458218 3.994088 16 H 3.447155 3.371557 3.918027 4.231392 3.994658 17 H 2.878219 2.284238 3.544487 4.398145 4.089149 18 C 3.877277 2.540719 2.960083 4.302186 4.694918 19 H 4.755583 3.548613 4.008679 5.277970 5.612620 20 H 4.129475 2.711844 3.288740 4.717611 5.068252 21 C 4.304676 2.965241 2.542240 3.877055 4.695472 22 H 5.278524 4.012516 3.552372 4.757979 5.613253 23 H 4.724539 3.297880 2.713088 4.126741 5.069784 6 7 8 9 10 6 H 0.000000 7 H 2.437022 0.000000 8 O 4.377196 2.901030 0.000000 9 O 2.899452 4.383930 4.422671 0.000000 10 C 3.481617 3.922439 4.383106 3.629518 0.000000 11 C 2.278955 3.396178 4.717408 3.265443 1.485177 12 C 3.408765 2.281210 3.269275 4.716657 2.392742 13 C 3.927057 3.482481 3.641521 4.373068 1.345510 14 H 4.287786 2.561974 3.096897 5.564322 3.364040 15 H 4.960993 4.273728 3.787247 5.072100 2.168967 16 H 4.268843 4.956926 5.085710 3.769499 1.095460 17 H 2.558635 4.277674 5.569062 3.099158 2.192416 18 C 2.751586 3.348504 5.324076 4.649370 2.467461 19 H 3.766003 4.435790 6.263661 5.393150 2.798720 20 H 2.448304 3.390383 5.784631 4.836028 3.432432 21 C 3.364675 2.742768 4.647758 5.326683 2.853579 22 H 4.450926 3.760329 5.395574 6.263002 3.303655 23 H 3.411977 2.438711 4.829181 5.793285 3.856849 11 12 13 14 15 11 C 0.000000 12 C 2.617197 0.000000 13 C 2.393176 1.484530 0.000000 14 H 3.726912 1.110623 2.193189 0.000000 15 H 3.439245 2.238048 1.095496 2.488391 0.000000 16 H 2.238567 3.438781 2.169054 4.334441 2.604615 17 H 1.111052 3.727547 3.363828 4.836586 4.333902 18 C 1.520502 2.510400 2.853263 3.503082 3.885109 19 H 2.161420 3.265329 3.303927 4.191529 4.199631 20 H 2.168509 3.272304 3.856105 4.189381 4.917721 21 C 2.511763 1.519697 2.467418 2.211882 3.334462 22 H 3.266356 2.161023 2.798802 2.548441 3.415930 23 H 3.274031 2.168460 3.432547 2.539546 4.266595 16 17 18 19 20 16 H 0.000000 17 H 2.486588 0.000000 18 C 3.334552 2.210943 0.000000 19 H 3.415720 2.543768 1.120929 0.000000 20 H 4.266723 2.540015 1.120393 1.805393 0.000000 21 C 3.885235 3.503427 1.526377 2.180190 2.181891 22 H 4.198915 4.189673 2.180014 2.290563 2.918962 23 H 4.918291 4.191397 2.182106 2.918909 2.296847 21 22 23 21 C 0.000000 22 H 1.121020 0.000000 23 H 1.120375 1.805211 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 1.466772 -1.141385 -0.197079 2 6 0 0.155021 -0.758557 -0.823860 3 6 0 0.154902 0.760253 -0.821790 4 6 0 1.467267 1.143228 -0.198455 5 8 0 2.204585 0.000856 0.139837 6 1 0 0.031272 -1.215249 -1.830379 7 1 0 0.019234 1.221734 -1.823726 8 8 0 2.000449 2.212215 0.049696 9 8 0 1.999361 -2.210456 0.051910 10 6 0 -0.975813 -0.680328 1.459195 11 6 0 -1.138290 -1.308699 0.123342 12 6 0 -1.140156 1.308450 0.138980 13 6 0 -0.975987 0.665161 1.466781 14 1 0 -1.087892 2.417754 0.153019 15 1 0 -0.856102 1.289624 2.358849 16 1 0 -0.856046 -1.314949 2.344036 17 1 0 -1.091843 -2.418768 0.128387 18 6 0 -2.373270 -0.759112 -0.572865 19 1 0 -3.286531 -1.145071 -0.049920 20 1 0 -2.407321 -1.137870 -1.626746 21 6 0 -2.374191 0.767237 -0.563676 22 1 0 -3.287929 1.145448 -0.035730 23 1 0 -2.409523 1.158934 -1.612755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915674 0.8660907 0.6527061 ********************************************************************** 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 -- -1.56987 -1.47275 -1.44777 -1.36942 -1.21519 Alpha occ. eigenvalues -- -1.18797 -1.18471 -0.97633 -0.88960 -0.85946 Alpha occ. eigenvalues -- -0.84839 -0.80047 -0.68587 -0.67304 -0.66170 Alpha occ. eigenvalues -- -0.64831 -0.62881 -0.60106 -0.58268 -0.56083 Alpha occ. eigenvalues -- -0.55793 -0.54496 -0.53385 -0.52134 -0.51382 Alpha occ. eigenvalues -- -0.49961 -0.47586 -0.45743 -0.45551 -0.44487 Alpha occ. eigenvalues -- -0.42920 -0.42532 -0.41198 -0.38560 Alpha virt. eigenvalues -- 0.00808 0.01738 0.03240 0.06152 0.07805 Alpha virt. eigenvalues -- 0.08237 0.10046 0.10135 0.10978 0.11567 Alpha virt. eigenvalues -- 0.12082 0.12322 0.12887 0.12913 0.13351 Alpha virt. eigenvalues -- 0.13933 0.14526 0.14784 0.15449 0.15642 Alpha virt. eigenvalues -- 0.15844 0.16187 0.16585 0.18172 0.19191 Alpha virt. eigenvalues -- 0.19441 0.22428 0.22832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.690627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163286 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.690215 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249886 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855758 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257931 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257897 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164658 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.048779 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047948 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164953 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875486 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849474 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849430 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.875760 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155534 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.903249 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.911651 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.155664 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903259 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.911513 Mulliken atomic charges: 1 1 C 0.309373 2 C -0.161023 3 C -0.163286 4 C 0.309785 5 O -0.249886 6 H 0.143981 7 H 0.144242 8 O -0.257931 9 O -0.257897 10 C -0.164658 11 C -0.048779 12 C -0.047948 13 C -0.164953 14 H 0.124514 15 H 0.150526 16 H 0.150570 17 H 0.124240 18 C -0.155534 19 H 0.096751 20 H 0.088349 21 C -0.155664 22 H 0.096741 23 H 0.088487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309373 2 C -0.017042 3 C -0.019044 4 C 0.309785 5 O -0.249886 8 O -0.257931 9 O -0.257897 10 C -0.014088 11 C 0.075461 12 C 0.076566 13 C -0.014427 18 C 0.029566 21 C 0.029565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4950 Y= 0.0015 Z= -1.7945 Tot= 5.7806 N-N= 4.708688531848D+02 E-N=-8.437283076085D+02 KE=-4.724232906771D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\02-Nov-2012\0\\ # opt=modredundant am1 geom=connectivity\\Title Card Required\\0,1\C,- 0.9250019882,-1.3403690108,1.3802689562\C,-2.0363997397,-0.4003048832, 1.0045307649\C,-2.0499182528,-0.4060190897,-0.5142098951\C,-0.94916041 58,-1.3514108197,-0.9041903948\O,-0.3278745942,-1.8814567182,0.2342952 033\H,-3.0011076531,-0.6960863237,1.4723055859\H,-3.0245924623,-0.6930 793413,-0.964600969\O,-0.5158378208,-1.7415898486,-1.9759111612\O,-0.4 695341213,-1.7202777878,2.4464660907\C,-0.4145750913,1.56343303,0.9012 729345\C,-1.6939920658,1.1693609599,1.5443518474\C,-1.7069460216,1.165 9575812,-1.0728104176\C,-0.4213275355,1.5607812456,-0.4442170518\H,-1. 6840180416,1.119103684,-2.1822077244\H,0.4356278757,1.812645864,-1.078 4915722\H,0.4484687423,1.8179841824,1.5260864053\H,-1.6592040275,1.133 8900699,2.654292507\C,-2.8391212965,2.0102736111,1.0026215662\H,-2.730 5592941,3.0591220078,1.3829007929\H,-3.8112450795,1.6129340761,1.39297 80721\C,-2.846544445,2.0081636478,-0.5237360938\H,-2.7413399812,3.0561 334033,-0.9076344475\H,-3.8225990802,1.6105713998,-0.903839769\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-0.1379928\RMSD=3.029e-09\RMSF=1.415e- 02\Dipole=-1.5268269,1.6855084,0.0074498\PG=C01 [X(C10H10O3)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 2 minutes 44.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 10:54:54 2012.