Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65257/Gau-11998.inp -scrdir=/home/scan-user-1/run/65257/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11999. 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.2861490.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 -2.87161 -0.19535 -0.90513 C -1.46693 0.02408 -0.43484 C -1.46903 -0.01138 0.91334 C -2.87516 -0.25511 1.36705 O -3.69556 -0.36085 0.22611 H -0.64637 0.1783 -1.13634 H -0.65068 0.10568 1.62454 O -3.41652 -0.37245 2.45014 O -3.40958 -0.25554 -1.99457 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 2 12 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,5) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(1,21) 1.6528 estimate D2E/DX2 ! ! R5 R(1,23) 0.7889 estimate D2E/DX2 ! ! R6 R(2,3) 1.3486 estimate D2E/DX2 ! ! R7 R(2,6) 1.0905 estimate D2E/DX2 ! ! R8 R(2,12) 1.6473 Frozen ! ! R9 R(3,4) 1.4975 estimate D2E/DX2 ! ! R10 R(3,7) 1.0905 estimate D2E/DX2 ! ! R11 R(3,11) 1.6796 Frozen ! ! R12 R(4,5) 1.4092 estimate D2E/DX2 ! ! R13 R(4,8) 1.2165 estimate D2E/DX2 ! ! R14 R(4,20) 0.8377 estimate D2E/DX2 ! ! R15 R(10,11) 1.342 estimate D2E/DX2 ! ! R16 R(10,13) 1.4477 estimate D2E/DX2 ! ! R17 R(10,16) 1.1 estimate D2E/DX2 ! ! R18 R(11,17) 1.1011 estimate D2E/DX2 ! ! R19 R(11,18) 1.4818 estimate D2E/DX2 ! ! R20 R(12,13) 1.342 estimate D2E/DX2 ! ! R21 R(12,14) 1.1011 estimate D2E/DX2 ! ! R22 R(12,21) 1.4818 estimate D2E/DX2 ! ! R23 R(13,15) 1.1 estimate D2E/DX2 ! ! R24 R(18,19) 1.1255 estimate D2E/DX2 ! ! R25 R(18,20) 1.1255 estimate D2E/DX2 ! ! R26 R(18,21) 1.5217 estimate D2E/DX2 ! ! R27 R(21,22) 1.1255 estimate D2E/DX2 ! ! R28 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(2,1,21) 74.5799 estimate D2E/DX2 ! ! A4 A(2,1,23) 111.4096 estimate D2E/DX2 ! ! A5 A(5,1,9) 117.0335 estimate D2E/DX2 ! ! A6 A(5,1,21) 87.7016 estimate D2E/DX2 ! ! A7 A(5,1,23) 76.6717 estimate D2E/DX2 ! ! A8 A(9,1,21) 106.2241 estimate D2E/DX2 ! ! A9 A(9,1,23) 80.219 estimate D2E/DX2 ! ! A10 A(1,2,3) 107.9764 estimate D2E/DX2 ! ! A11 A(1,2,6) 121.6363 estimate D2E/DX2 ! ! A12 A(3,2,6) 130.3873 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.9764 estimate D2E/DX2 ! ! A14 A(2,3,7) 130.3873 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.6363 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.2733 estimate D2E/DX2 ! ! A17 A(3,4,8) 134.6932 estimate D2E/DX2 ! ! A18 A(3,4,20) 108.2787 estimate D2E/DX2 ! ! A19 A(5,4,8) 117.0335 estimate D2E/DX2 ! ! A20 A(5,4,20) 77.6348 estimate D2E/DX2 ! ! A21 A(8,4,20) 82.3025 estimate D2E/DX2 ! ! A22 A(1,5,4) 107.5007 estimate D2E/DX2 ! ! A23 A(11,10,13) 120.6858 estimate D2E/DX2 ! ! A24 A(11,10,16) 121.8266 estimate D2E/DX2 ! ! A25 A(13,10,16) 117.4876 estimate D2E/DX2 ! ! A26 A(10,11,17) 121.3522 estimate D2E/DX2 ! ! A27 A(10,11,18) 123.3878 estimate D2E/DX2 ! ! A28 A(17,11,18) 115.2601 estimate D2E/DX2 ! ! A29 A(13,12,14) 121.3522 estimate D2E/DX2 ! ! A30 A(13,12,21) 123.3878 estimate D2E/DX2 ! ! A31 A(14,12,21) 115.26 estimate D2E/DX2 ! ! A32 A(10,13,12) 120.6858 estimate D2E/DX2 ! ! A33 A(10,13,15) 117.4877 estimate D2E/DX2 ! ! A34 A(12,13,15) 121.8265 estimate D2E/DX2 ! ! A35 A(11,18,19) 108.0663 estimate D2E/DX2 ! ! A36 A(11,18,20) 108.0635 estimate D2E/DX2 ! ! A37 A(11,18,21) 115.9264 estimate D2E/DX2 ! ! A38 A(19,18,20) 106.3578 estimate D2E/DX2 ! ! A39 A(19,18,21) 109.0059 estimate D2E/DX2 ! ! A40 A(20,18,21) 109.0058 estimate D2E/DX2 ! ! A41 A(4,20,18) 120.5766 estimate D2E/DX2 ! ! A42 A(1,21,12) 90.1475 estimate D2E/DX2 ! ! A43 A(1,21,18) 103.5126 estimate D2E/DX2 ! ! A44 A(1,21,22) 129.6469 estimate D2E/DX2 ! ! A45 A(12,21,18) 115.9265 estimate D2E/DX2 ! ! A46 A(12,21,22) 108.0646 estimate D2E/DX2 ! ! A47 A(12,21,23) 108.0652 estimate D2E/DX2 ! ! A48 A(18,21,22) 109.0067 estimate D2E/DX2 ! ! A49 A(18,21,23) 109.0049 estimate D2E/DX2 ! ! A50 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(9,1,2,3) 179.9897 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 0.0271 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 82.2418 estimate D2E/DX2 ! ! D6 D(21,1,2,6) -97.7209 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 82.4493 estimate D2E/DX2 ! ! D8 D(23,1,2,6) -97.5134 estimate D2E/DX2 ! ! D9 D(2,1,5,4) 0.0097 estimate D2E/DX2 ! ! D10 D(9,1,5,4) -179.9869 estimate D2E/DX2 ! ! D11 D(21,1,5,4) -72.923 estimate D2E/DX2 ! ! D12 D(23,1,5,4) -108.4616 estimate D2E/DX2 ! ! D13 D(2,1,21,12) 42.5861 estimate D2E/DX2 ! ! D14 D(2,1,21,18) -74.1759 estimate D2E/DX2 ! ! D15 D(2,1,21,22) 156.4679 estimate D2E/DX2 ! ! D16 D(5,1,21,12) 152.2554 estimate D2E/DX2 ! ! D17 D(5,1,21,18) 35.4934 estimate D2E/DX2 ! ! D18 D(5,1,21,22) -93.8628 estimate D2E/DX2 ! ! D19 D(9,1,21,12) -90.2242 estimate D2E/DX2 ! ! D20 D(9,1,21,18) 153.0138 estimate D2E/DX2 ! ! D21 D(9,1,21,22) 23.6576 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D23 D(1,2,3,7) -179.9583 estimate D2E/DX2 ! ! D24 D(6,2,3,4) 179.9583 estimate D2E/DX2 ! ! D25 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 0.006 estimate D2E/DX2 ! ! D27 D(2,3,4,8) -179.9897 estimate D2E/DX2 ! ! D28 D(2,3,4,20) -82.615 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 179.9687 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -0.0271 estimate D2E/DX2 ! ! D31 D(7,3,4,20) 97.3476 estimate D2E/DX2 ! ! D32 D(3,4,5,1) -0.0097 estimate D2E/DX2 ! ! D33 D(8,4,5,1) 179.9869 estimate D2E/DX2 ! ! D34 D(20,4,5,1) 105.4018 estimate D2E/DX2 ! ! D35 D(3,4,20,18) 4.0201 estimate D2E/DX2 ! ! D36 D(5,4,20,18) -101.385 estimate D2E/DX2 ! ! D37 D(8,4,20,18) 138.6701 estimate D2E/DX2 ! ! D38 D(13,10,11,17) -179.9978 estimate D2E/DX2 ! ! D39 D(13,10,11,18) 0.0049 estimate D2E/DX2 ! ! D40 D(16,10,11,17) 0.0006 estimate D2E/DX2 ! ! D41 D(16,10,11,18) -179.9967 estimate D2E/DX2 ! ! D42 D(11,10,13,12) 0.0074 estimate D2E/DX2 ! ! D43 D(11,10,13,15) -179.9939 estimate D2E/DX2 ! ! D44 D(16,10,13,12) -179.991 estimate D2E/DX2 ! ! D45 D(16,10,13,15) 0.0076 estimate D2E/DX2 ! ! D46 D(10,11,18,19) -122.6685 estimate D2E/DX2 ! ! D47 D(10,11,18,20) 122.624 estimate D2E/DX2 ! ! D48 D(10,11,18,21) -0.0211 estimate D2E/DX2 ! ! D49 D(17,11,18,19) 57.3339 estimate D2E/DX2 ! ! D50 D(17,11,18,20) -57.3735 estimate D2E/DX2 ! ! D51 D(17,11,18,21) 179.9814 estimate D2E/DX2 ! ! D52 D(14,12,13,10) 179.9959 estimate D2E/DX2 ! ! D53 D(14,12,13,15) -0.0027 estimate D2E/DX2 ! ! D54 D(21,12,13,10) -0.0016 estimate D2E/DX2 ! ! D55 D(21,12,13,15) 179.9998 estimate D2E/DX2 ! ! D56 D(13,12,21,1) -105.1479 estimate D2E/DX2 ! ! D57 D(13,12,21,18) -0.0149 estimate D2E/DX2 ! ! D58 D(13,12,21,22) 122.6322 estimate D2E/DX2 ! ! D59 D(13,12,21,23) -122.6602 estimate D2E/DX2 ! ! D60 D(14,12,21,1) 74.8545 estimate D2E/DX2 ! ! D61 D(14,12,21,18) 179.9874 estimate D2E/DX2 ! ! D62 D(14,12,21,22) -57.3654 estimate D2E/DX2 ! ! D63 D(14,12,21,23) 57.3422 estimate D2E/DX2 ! ! D64 D(11,18,20,4) -48.7324 estimate D2E/DX2 ! ! D65 D(19,18,20,4) -164.5613 estimate D2E/DX2 ! ! D66 D(21,18,20,4) 78.047 estimate D2E/DX2 ! ! D67 D(11,18,21,1) 96.9037 estimate D2E/DX2 ! ! D68 D(11,18,21,12) 0.0249 estimate D2E/DX2 ! ! D69 D(11,18,21,22) -122.1245 estimate D2E/DX2 ! ! D70 D(11,18,21,23) 122.1736 estimate D2E/DX2 ! ! D71 D(19,18,21,1) -140.9453 estimate D2E/DX2 ! ! D72 D(19,18,21,12) 122.1758 estimate D2E/DX2 ! ! D73 D(19,18,21,22) 0.0265 estimate D2E/DX2 ! ! D74 D(19,18,21,23) -115.6754 estimate D2E/DX2 ! ! D75 D(20,18,21,1) -25.2435 estimate D2E/DX2 ! ! D76 D(20,18,21,12) -122.1223 estimate D2E/DX2 ! ! D77 D(20,18,21,22) 115.7284 estimate D2E/DX2 ! ! D78 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 -2.871611 -0.195346 -0.905126 2 6 0 -1.466927 0.024078 -0.434838 3 6 0 -1.469033 -0.011384 0.913336 4 6 0 -2.875161 -0.255112 1.367049 5 8 0 -3.695555 -0.360845 0.226110 6 1 0 -0.646366 0.178296 -1.136342 7 1 0 -0.650679 0.105675 1.624535 8 8 0 -3.416522 -0.372452 2.450139 9 8 0 -3.409578 -0.255540 -1.994572 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 3.636815 2.388717 1.974240 3.190405 3.979969 11 C 3.377209 2.549076 1.679612 2.282312 3.246819 12 C 2.222621 1.647253 2.575478 3.397955 3.229862 13 C 3.147063 1.939389 2.419940 3.665331 3.972840 14 H 2.586288 2.355047 3.526210 4.277566 3.826629 15 H 3.989097 2.737384 3.312913 4.667072 4.956959 16 H 4.643920 3.286698 2.764716 4.030181 4.966723 17 H 4.267065 3.505502 2.375523 2.647228 3.852147 18 C 2.494563 2.387689 1.935438 1.711055 2.142230 19 H 3.397685 3.471062 3.026864 2.584505 2.887786 20 H 2.407201 2.598629 1.931594 0.837691 1.477193 21 C 1.652802 1.912592 2.409514 2.520221 2.128591 22 H 2.524358 3.003458 3.494832 3.428400 2.873113 23 H 0.788938 1.930645 2.604788 2.403226 1.447681 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 2.537896 1.654590 3.972209 4.662646 0.000000 11 C 3.179372 1.605939 2.837997 4.491735 1.342040 12 C 1.545857 3.227470 4.525712 2.749482 2.424857 13 C 1.573080 2.600886 4.707864 3.906086 1.447703 14 H 1.925172 4.220401 5.440545 2.625115 3.437718 15 H 1.968496 3.317513 5.717120 4.604940 2.185345 16 H 3.259381 2.038360 4.671369 5.677633 1.099958 17 H 4.178268 1.961881 2.731089 5.419203 2.133345 18 C 3.259323 2.572806 2.387991 3.485437 2.487053 19 H 4.270997 3.511486 2.861369 4.207529 3.208822 20 H 3.648441 2.668866 1.381542 3.445447 3.208548 21 C 2.540682 3.294445 3.523636 2.309810 2.896286 22 H 3.473377 4.313161 4.258719 2.758549 3.682230 23 H 2.671614 3.660454 3.443317 1.332762 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 -0.801086 1.262162 -0.353552 2 6 0 0.435594 0.594842 -0.871008 3 6 0 0.219104 -0.736300 -0.876267 4 6 0 -1.165952 -0.981308 -0.362415 5 8 0 -1.750455 0.263966 -0.056446 6 1 0 1.313663 1.169099 -1.168390 7 1 0 0.870320 -1.556900 -1.179160 8 8 0 -1.843669 -1.972785 -0.168511 9 8 0 -1.129936 2.415775 -0.151172 10 6 0 2.013883 -1.027293 -0.107038 11 6 0 0.898829 -1.549837 0.426510 12 6 0 1.298321 1.238705 0.375822 13 6 0 2.219120 0.405551 -0.133151 14 1 0 1.443144 2.330139 0.361808 15 1 0 3.151707 0.776729 -0.583057 16 1 0 2.802580 -1.661085 -0.538513 17 1 0 0.731462 -2.637829 0.452185 18 6 0 -0.184796 -0.729288 1.016544 19 1 0 -0.331650 -1.059400 2.082479 20 1 0 -1.140979 -0.972302 0.474855 21 6 0 0.031115 0.776821 0.989446 22 1 0 -0.011240 1.172196 2.042368 23 1 0 -0.821312 1.259373 0.435122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3977483 1.3407256 0.8255808 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 513.0005013105 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) = 1.39808660094 A.U. after 18 cycles Convg = 0.7076D-08 -V/T = 1.0289 ********************************************************************** 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 -- -1.93723 -1.62250 -1.56676 -1.39310 -1.33143 Alpha occ. eigenvalues -- -1.23012 -1.15118 -1.07134 -0.91376 -0.88507 Alpha occ. eigenvalues -- -0.85708 -0.85147 -0.75534 -0.70355 -0.67252 Alpha occ. eigenvalues -- -0.66643 -0.64879 -0.63824 -0.60481 -0.59881 Alpha occ. eigenvalues -- -0.57566 -0.56765 -0.56455 -0.54710 -0.49139 Alpha occ. eigenvalues -- -0.48159 -0.46852 -0.45428 -0.44589 -0.43044 Alpha occ. eigenvalues -- -0.40939 -0.40365 -0.34971 -0.33960 Alpha virt. eigenvalues -- -0.01805 -0.01378 0.01420 0.01983 0.03752 Alpha virt. eigenvalues -- 0.06028 0.06455 0.06954 0.07468 0.07594 Alpha virt. eigenvalues -- 0.08418 0.08950 0.10687 0.11554 0.11625 Alpha virt. eigenvalues -- 0.12170 0.12920 0.13653 0.13715 0.14012 Alpha virt. eigenvalues -- 0.14125 0.14287 0.15524 0.16516 0.16869 Alpha virt. eigenvalues -- 0.17113 0.19964 0.20296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.535696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286627 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.538729 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.404909 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.767338 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 0.777023 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.392816 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.412690 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205721 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080221 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.076541 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 4.210561 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828385 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845432 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833153 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317697 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 0.865914 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.673894 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.348410 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858616 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.631543 Mulliken atomic charges: 1 1 C 0.464304 2 C -0.286627 3 C -0.264312 4 C 0.461271 5 O -0.404909 6 H 0.232662 7 H 0.222977 8 O -0.392816 9 O -0.412690 10 C -0.205721 11 C -0.080221 12 C -0.076541 13 C -0.210561 14 H 0.171615 15 H 0.156229 16 H 0.154568 17 H 0.166847 18 C -0.317697 19 H 0.134086 20 H 0.326106 21 C -0.348410 22 H 0.141384 23 H 0.368457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.832761 2 C -0.053965 3 C -0.041335 4 C 0.787377 5 O -0.404909 8 O -0.392816 9 O -0.412690 10 C -0.051153 11 C 0.086626 12 C 0.095074 13 C -0.054332 18 C -0.183611 21 C -0.207026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2984 Y= -0.8307 Z= 0.8380 Tot= 5.4282 N-N= 5.130005013105D+02 E-N=-9.215041670848D+02 KE=-4.844274087014D+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 0.262400016 -0.486892026 0.010170530 2 6 0.044549098 -0.148773478 -0.150360791 3 6 0.045548198 -0.132578462 0.150459727 4 6 0.196979806 -0.419941655 -0.013234245 5 8 -0.141462468 -0.250314023 0.006424260 6 1 0.042377275 -0.124958664 -0.028824581 7 1 0.035270730 -0.109460855 0.022039786 8 8 -0.052556047 -0.118584657 0.176697374 9 8 -0.062906413 -0.123349031 -0.212358886 10 6 0.154853444 0.142974714 -0.127599027 11 6 -0.067162449 0.022524951 0.035410033 12 6 -0.066331389 0.043724051 -0.035564828 13 6 0.160856461 0.152158462 0.133946386 14 1 -0.002830931 0.007645056 -0.010717237 15 1 0.004204879 0.002431570 -0.000714536 16 1 0.003131653 0.001693227 0.000567674 17 1 -0.002452936 0.007319152 0.009189913 18 6 -0.003367060 0.318909973 -0.020479477 19 1 -0.007387438 0.000084560 -0.000575614 20 1 -0.234277729 0.412966928 0.032619947 21 6 0.006590251 0.338533432 0.038590669 22 1 -0.008143782 0.000069374 0.000321268 23 1 -0.307883167 0.463817401 -0.016008346 ------------------------------------------------------------------- Cartesian Forces: Max 0.486892026 RMS 0.158538833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.538444420 RMS 0.094689414 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 --- 0.01136 0.01287 0.01430 0.01542 0.01737 Eigenvalues --- 0.01778 0.02068 0.02114 0.02281 0.02447 Eigenvalues --- 0.02691 0.03109 0.03793 0.03963 0.04267 Eigenvalues --- 0.05134 0.06050 0.06941 0.07513 0.07970 Eigenvalues --- 0.08366 0.09025 0.11968 0.12411 0.14028 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16443 0.18014 0.18931 0.20537 Eigenvalues --- 0.22000 0.24277 0.24601 0.28879 0.28972 Eigenvalues --- 0.31012 0.31012 0.31805 0.32442 0.33562 Eigenvalues --- 0.33562 0.33659 0.33687 0.33687 0.34754 Eigenvalues --- 0.34754 0.37139 0.37625 0.40288 0.49988 Eigenvalues --- 0.53584 0.55471 0.70676 0.84598 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 --- 1000.00000 RFO step: Lambda=-8.40818353D-01 EMin= 1.13615695D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.03599737 RMS(Int)= 0.00060890 Iteration 2 RMS(Cart)= 0.00074311 RMS(Int)= 0.00018693 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00018693 Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00001808 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00002158 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002222 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 0.07778 0.00000 0.02874 0.02880 2.85863 R2 2.66309 0.13743 0.00000 0.04635 0.04645 2.70954 R3 2.29889 0.22410 0.00000 0.05266 0.05266 2.35156 R4 3.12334 0.38800 0.00000 0.10288 0.10270 3.22604 R5 1.49088 0.45067 0.00000 0.11230 0.11266 1.60354 R6 2.54856 0.28087 0.00000 0.09165 0.09197 2.64053 R7 2.06076 0.03276 0.00000 0.01173 0.01173 2.07249 R8 3.11286 0.30579 0.00000 0.00000 0.00000 3.11286 R9 2.82983 0.07355 0.00000 0.03090 0.03106 2.86089 R10 2.06076 0.02909 0.00000 0.01041 0.01041 2.07118 R11 3.17401 0.33069 0.00000 0.00000 0.00000 3.17401 R12 2.66309 0.13532 0.00000 0.04458 0.04433 2.70742 R13 2.29889 0.19214 0.00000 0.04515 0.04515 2.34405 R14 1.58301 0.53844 0.00000 0.13280 0.13279 1.71579 R15 2.53609 0.14064 0.00000 0.04088 0.04092 2.57701 R16 2.73576 -0.13847 0.00000 -0.05043 -0.05040 2.68537 R17 2.07862 0.00314 0.00000 0.00113 0.00113 2.07975 R18 2.08076 0.00922 0.00000 0.00333 0.00333 2.08409 R19 2.80017 0.03317 0.00000 0.01075 0.01065 2.81082 R20 2.53609 0.14487 0.00000 0.04324 0.04323 2.57932 R21 2.08076 0.01074 0.00000 0.00388 0.00388 2.08464 R22 2.80017 0.03870 0.00000 0.01075 0.01080 2.81097 R23 2.07862 0.00419 0.00000 0.00151 0.00151 2.08013 R24 2.12689 0.00396 0.00000 0.00147 0.00147 2.12836 R25 2.12690 0.19402 0.00000 0.07093 0.07056 2.19746 R26 2.87569 0.02453 0.00000 0.00393 0.00366 2.87935 R27 2.12690 0.00447 0.00000 0.00165 0.00165 2.12855 R28 2.12690 0.04407 0.00000 0.03115 0.03121 2.15811 A1 1.88973 0.03121 0.00000 0.01333 0.01317 1.90290 A2 2.35084 -0.03143 0.00000 -0.01293 -0.01285 2.33799 A3 1.30166 0.05642 0.00000 -0.00399 -0.00437 1.29729 A4 1.94446 -0.01536 0.00000 -0.01082 -0.01089 1.93358 A5 2.04262 0.00022 0.00000 -0.00040 -0.00122 2.04141 A6 1.53068 0.05148 0.00000 0.02718 0.02734 1.55802 A7 1.33817 0.05640 0.00000 0.02411 0.02446 1.36263 A8 1.85396 -0.00032 0.00000 0.01863 0.01890 1.87286 A9 1.40009 0.05939 0.00000 0.02548 0.02544 1.42553 A10 1.88454 -0.02034 0.00000 -0.00876 -0.00876 1.87578 A11 2.12295 0.00434 0.00000 0.00191 0.00170 2.12465 A12 2.27569 0.01604 0.00000 0.00687 0.00667 2.28235 A13 1.88454 -0.03121 0.00000 -0.00973 -0.00975 1.87479 A14 2.27569 0.02368 0.00000 0.00830 0.00798 2.28367 A15 2.12295 0.00757 0.00000 0.00145 0.00113 2.12408 A16 1.88973 0.04011 0.00000 0.01344 0.01339 1.90312 A17 2.35084 -0.04652 0.00000 -0.01613 -0.01612 2.33472 A18 1.88982 -0.06253 0.00000 -0.03274 -0.03266 1.85716 A19 2.04262 0.00642 0.00000 0.00269 0.00229 2.04491 A20 1.35498 0.00992 0.00000 0.01429 0.01470 1.36968 A21 1.43645 0.10437 0.00000 0.04430 0.04425 1.48070 A22 1.87624 -0.01978 0.00000 -0.00828 -0.00818 1.86806 A23 2.10636 -0.04938 0.00000 -0.02187 -0.02188 2.08448 A24 2.12628 0.02570 0.00000 0.01137 0.01134 2.13762 A25 2.05055 0.02367 0.00000 0.01050 0.01048 2.06103 A26 2.11800 -0.05633 0.00000 -0.02316 -0.02326 2.09473 A27 2.15352 0.11662 0.00000 0.04800 0.04785 2.20137 A28 2.01167 -0.06028 0.00000 -0.02484 -0.02494 1.98673 A29 2.11800 -0.04710 0.00000 -0.02092 -0.02097 2.09703 A30 2.15352 0.09870 0.00000 0.04376 0.04357 2.19709 A31 2.01167 -0.05160 0.00000 -0.02283 -0.02288 1.98878 A32 2.10636 -0.05564 0.00000 -0.02287 -0.02293 2.08344 A33 2.05055 0.02637 0.00000 0.01082 0.01082 2.06137 A34 2.12627 0.02927 0.00000 0.01205 0.01205 2.13833 A35 1.88611 0.02845 0.00000 0.01462 0.01483 1.90095 A36 1.88606 0.03350 0.00000 0.00554 0.00538 1.89144 A37 2.02330 -0.07171 0.00000 -0.02720 -0.02739 1.99590 A38 1.85629 -0.02652 0.00000 -0.00835 -0.00840 1.84789 A39 1.90251 0.03727 0.00000 0.01365 0.01381 1.91632 A40 1.90251 0.00153 0.00000 0.00284 0.00290 1.90541 A41 2.10446 0.02372 0.00000 0.00133 0.00118 2.10564 A42 1.57337 -0.02142 0.00000 -0.01166 -0.01158 1.56179 A43 1.80664 0.00625 0.00000 0.00240 0.00222 1.80886 A44 2.26277 0.02456 0.00000 0.00642 0.00628 2.26905 A45 2.02330 -0.03858 0.00000 -0.01981 -0.02001 2.00329 A46 1.88608 0.02276 0.00000 0.01537 0.01531 1.90139 A47 1.88609 0.05341 0.00000 0.01215 0.01225 1.89834 A48 1.90253 -0.00467 0.00000 0.00087 0.00115 1.90367 A49 1.90249 0.01865 0.00000 0.00649 0.00644 1.90894 A50 1.85630 -0.05401 0.00000 -0.01509 -0.01501 1.84129 D1 -0.00011 -0.04480 0.00000 -0.01463 -0.01488 -0.01498 D2 -3.14105 -0.09803 0.00000 -0.04269 -0.04274 3.09940 D3 3.14141 0.08101 0.00000 0.03388 0.03358 -3.10819 D4 0.00047 0.02778 0.00000 0.00583 0.00572 0.00619 D5 1.43539 0.02274 0.00000 0.00952 0.00941 1.44480 D6 -1.70555 -0.03049 0.00000 -0.01853 -0.01845 -1.72400 D7 1.43901 0.02448 0.00000 0.01378 0.01369 1.45270 D8 -1.70193 -0.02875 0.00000 -0.01427 -0.01417 -1.71610 D9 0.00017 0.04588 0.00000 0.01483 0.01505 0.01522 D10 -3.14136 -0.05453 0.00000 -0.02389 -0.02409 3.11774 D11 -1.27275 -0.02803 0.00000 0.01126 0.01155 -1.26120 D12 -1.89301 0.05138 0.00000 0.02169 0.02137 -1.87164 D13 0.74327 -0.04918 0.00000 -0.02864 -0.02838 0.71489 D14 -1.29461 -0.00420 0.00000 -0.00526 -0.00482 -1.29944 D15 2.73088 -0.02881 0.00000 -0.01609 -0.01588 2.71500 D16 2.65736 -0.04029 0.00000 -0.02246 -0.02238 2.63497 D17 0.61948 0.00469 0.00000 0.00091 0.00117 0.62064 D18 -1.63822 -0.01992 0.00000 -0.00992 -0.00989 -1.64811 D19 -1.57471 -0.02428 0.00000 -0.01255 -0.01229 -1.58700 D20 2.67060 0.02071 0.00000 0.01083 0.01126 2.68185 D21 0.41290 -0.00391 0.00000 0.00000 0.00020 0.41310 D22 0.00000 0.02472 0.00000 0.00822 0.00838 0.00838 D23 -3.14086 -0.05407 0.00000 -0.03120 -0.03120 3.11112 D24 3.14086 0.08421 0.00000 0.03958 0.03967 -3.10266 D25 0.00000 0.00542 0.00000 0.00016 0.00009 0.00009 D26 0.00011 0.00310 0.00000 0.00076 0.00068 0.00079 D27 -3.14141 -0.06923 0.00000 -0.03333 -0.03321 3.10856 D28 -1.44190 -0.00123 0.00000 -0.00925 -0.00915 -1.45105 D29 3.14105 0.07360 0.00000 0.03603 0.03588 -3.10626 D30 -0.00047 0.00127 0.00000 0.00194 0.00198 0.00151 D31 1.69904 0.06927 0.00000 0.02602 0.02605 1.72508 D32 -0.00017 -0.03119 0.00000 -0.00994 -0.00992 -0.01009 D33 3.14136 0.02654 0.00000 0.01726 0.01759 -3.12423 D34 1.83961 -0.10026 0.00000 -0.04251 -0.04210 1.79751 D35 0.07016 0.06884 0.00000 0.02659 0.02667 0.09683 D36 -1.76950 0.01492 0.00000 0.00382 0.00439 -1.76511 D37 2.42025 0.04544 0.00000 0.01966 0.01923 2.43948 D38 -3.14155 -0.00129 0.00000 -0.00306 -0.00297 3.13866 D39 0.00009 -0.06374 0.00000 -0.03325 -0.03325 -0.03317 D40 0.00001 0.01813 0.00000 0.00859 0.00859 0.00860 D41 -3.14154 -0.04432 0.00000 -0.02159 -0.02169 3.11996 D42 0.00013 -0.00355 0.00000 -0.00046 -0.00065 -0.00052 D43 -3.14149 0.01614 0.00000 0.01034 0.01023 -3.13125 D44 -3.14144 -0.02215 0.00000 -0.01162 -0.01171 3.13004 D45 0.00013 -0.00246 0.00000 -0.00082 -0.00083 -0.00069 D46 -2.14097 0.05336 0.00000 0.02486 0.02510 -2.11587 D47 2.14019 0.05281 0.00000 0.02436 0.02451 2.16470 D48 -0.00037 0.07457 0.00000 0.03527 0.03544 0.03507 D49 1.00067 -0.00561 0.00000 -0.00364 -0.00356 0.99711 D50 -1.00136 -0.00616 0.00000 -0.00415 -0.00415 -1.00551 D51 3.14127 0.01560 0.00000 0.00677 0.00678 -3.13514 D52 3.14152 0.00222 0.00000 0.00308 0.00320 -3.13846 D53 -0.00005 -0.01834 0.00000 -0.00820 -0.00818 -0.00823 D54 -0.00003 0.05581 0.00000 0.03033 0.03030 0.03027 D55 3.14159 0.03525 0.00000 0.01904 0.01891 -3.12269 D56 -1.83518 -0.03077 0.00000 -0.01967 -0.01975 -1.85493 D57 -0.00026 -0.03975 0.00000 -0.02552 -0.02541 -0.02568 D58 2.14034 -0.05495 0.00000 -0.02613 -0.02604 2.11429 D59 -2.14082 -0.07929 0.00000 -0.02976 -0.02936 -2.17018 D60 1.30646 0.01984 0.00000 0.00605 0.00588 1.31234 D61 3.14137 0.01086 0.00000 0.00021 0.00022 -3.14159 D62 -1.00122 -0.00435 0.00000 -0.00041 -0.00041 -1.00162 D63 1.00081 -0.02868 0.00000 -0.00403 -0.00372 0.99709 D64 -0.85054 0.03959 0.00000 0.02137 0.02172 -0.82882 D65 -2.87214 0.00382 0.00000 0.00597 0.00620 -2.86594 D66 1.36218 -0.02639 0.00000 -0.00698 -0.00692 1.35525 D67 1.69129 -0.05589 0.00000 -0.02438 -0.02423 1.66706 D68 0.00043 -0.02285 0.00000 -0.00623 -0.00617 -0.00574 D69 -2.13147 -0.02173 0.00000 -0.01310 -0.01300 -2.14448 D70 2.13233 0.03494 0.00000 0.00084 0.00073 2.13307 D71 -2.45996 -0.03994 0.00000 -0.01365 -0.01354 -2.47350 D72 2.13237 -0.00690 0.00000 0.00449 0.00452 2.13689 D73 0.00046 -0.00577 0.00000 -0.00238 -0.00231 -0.00185 D74 -2.01892 0.05090 0.00000 0.01156 0.01143 -2.00749 D75 -0.44058 -0.05026 0.00000 -0.01457 -0.01433 -0.45492 D76 -2.13144 -0.01722 0.00000 0.00358 0.00373 -2.12771 D77 2.01984 -0.01610 0.00000 -0.00330 -0.00310 2.01674 D78 0.00046 0.04057 0.00000 0.01065 0.01063 0.01109 Item Value Threshold Converged? Maximum Force 0.516093 0.000450 NO RMS Force 0.087076 0.000300 NO Maximum Displacement 0.179851 0.001800 NO RMS Displacement 0.035910 0.001200 NO Predicted change in Energy=-3.305580D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882987 -0.216015 -0.916357 2 6 0 -1.464233 0.017487 -0.446313 3 6 0 -1.472072 -0.027937 0.950235 4 6 0 -2.895349 -0.303121 1.386714 5 8 0 -3.726050 -0.420220 0.225307 6 1 0 -0.638071 0.158629 -1.153646 7 1 0 -0.655412 0.066485 1.675088 8 8 0 -3.437920 -0.467625 2.489976 9 8 0 -3.418330 -0.304778 -2.036195 10 6 0 -0.252146 1.602416 0.931439 11 6 0 -1.433940 1.517647 1.606599 12 6 0 -1.446568 1.504895 -1.153947 13 6 0 -0.257764 1.596237 -0.489571 14 1 0 -1.465661 1.496005 -2.256890 15 1 0 0.709155 1.655646 -1.012262 16 1 0 0.718914 1.665662 1.445509 17 1 0 -1.440649 1.518812 2.709432 18 6 0 -2.789436 1.454759 0.997423 19 1 0 -3.399726 2.323129 1.374230 20 1 0 -3.322686 0.497984 1.387854 21 6 0 -2.793730 1.443557 -0.526215 22 1 0 -3.410527 2.309230 -0.898911 23 1 0 -3.329320 0.505405 -0.896668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512723 0.000000 3 C 2.347386 1.397309 0.000000 4 C 2.304751 2.347524 1.513920 0.000000 5 O 1.433825 2.399683 2.399963 1.432705 0.000000 6 H 2.288299 1.096715 2.270833 3.429569 3.431063 7 H 3.428919 2.270888 1.096021 2.288467 3.430389 8 O 3.460400 3.571074 2.535485 1.240416 2.283416 9 O 1.244390 2.539700 3.575378 3.462632 2.285259 10 C 3.693558 2.424738 2.036326 3.290116 4.081383 11 C 3.386833 2.542803 1.679613 2.345050 3.304099 12 C 2.254169 1.647252 2.603422 3.438436 3.287012 13 C 3.218416 1.987433 2.487072 3.752979 4.075065 14 H 2.595546 2.337565 3.550788 4.307751 3.865564 15 H 4.051641 2.779834 3.382839 4.752294 5.050925 16 H 4.700300 3.325899 2.813183 4.116122 5.059398 17 H 4.270400 3.494747 2.342690 2.680517 3.892786 18 C 2.542202 2.430286 1.983951 1.803581 2.233597 19 H 3.458477 3.518024 3.069712 2.674274 2.992069 20 H 2.452044 2.654976 1.973037 0.907958 1.535355 21 C 1.707149 1.951313 2.468194 2.592394 2.215326 22 H 2.579819 3.040558 3.555179 3.509112 2.968724 23 H 0.848556 1.979756 2.672990 2.460870 1.507649 6 7 8 9 10 6 H 0.000000 7 H 2.830287 0.000000 8 O 4.637599 2.948163 0.000000 9 O 2.953554 4.641678 4.529142 0.000000 10 C 2.565353 1.753488 4.106490 4.740144 0.000000 11 C 3.177938 1.648232 2.955942 4.530893 1.363695 12 C 1.570381 3.270840 4.597227 2.818000 2.405201 13 C 1.628601 2.680301 4.821889 3.999385 1.421035 14 H 1.921101 4.261512 5.502580 2.665417 3.413120 15 H 2.018927 3.407246 5.828566 4.682717 2.169080 16 H 3.296689 2.121049 4.787598 5.755145 1.100557 17 H 4.173440 1.948260 2.825453 5.455060 2.140277 18 C 3.306875 2.634501 2.518691 3.562908 2.542439 19 H 4.324575 3.565700 3.005770 4.305490 3.259256 20 H 3.712350 2.717176 1.469813 3.518193 3.294890 21 C 2.586808 3.363698 3.628361 2.393081 2.934219 22 H 3.518023 4.387031 4.381350 2.850704 3.718217 23 H 2.725640 3.735822 3.525328 1.401015 3.743582 11 12 13 14 15 11 C 0.000000 12 C 2.760605 0.000000 13 C 2.404890 1.364915 0.000000 14 H 3.863680 1.103144 2.143007 0.000000 15 H 3.386788 2.165627 1.100758 2.510858 0.000000 16 H 2.163941 3.387083 2.168699 4.302199 2.457811 17 H 1.102854 3.863409 3.411573 4.966438 4.300162 18 C 1.487421 2.536573 2.939478 3.513494 4.039719 19 H 2.137080 3.297880 3.724788 4.196400 4.798310 20 H 2.157528 3.315787 3.758275 4.210552 4.832855 21 C 2.530497 1.487500 2.540822 2.182145 3.542800 22 H 3.288021 2.137553 3.258195 2.507578 4.172745 23 H 3.299007 2.147074 3.284828 2.510920 4.200678 16 17 18 19 20 16 H 0.000000 17 H 2.506547 0.000000 18 C 3.543132 2.180437 0.000000 19 H 4.171395 2.503532 1.126279 0.000000 20 H 4.207295 2.516093 1.162846 1.826821 0.000000 21 C 4.034315 3.507978 1.523685 2.180039 2.199446 22 H 4.791949 4.186326 2.170705 2.273210 2.918497 23 H 4.818733 4.195000 2.186396 2.909649 2.284544 21 22 23 21 C 0.000000 22 H 1.126380 0.000000 23 H 1.142024 1.805653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794231 1.288453 -0.346648 2 6 0 0.438580 0.592713 -0.879991 3 6 0 0.178882 -0.780250 -0.879321 4 6 0 -1.228380 -0.975018 -0.356221 5 8 0 -1.794378 0.304930 -0.049591 6 1 0 1.320354 1.154633 -1.210905 7 1 0 0.793036 -1.626096 -1.208899 8 8 0 -1.949832 -1.969225 -0.183908 9 8 0 -1.104893 2.480382 -0.169726 10 6 0 2.053117 -1.054375 -0.131842 11 6 0 0.908103 -1.533830 0.432721 12 6 0 1.344471 1.191068 0.358869 13 6 0 2.278679 0.348125 -0.169992 14 1 0 1.505073 2.282164 0.333499 15 1 0 3.205442 0.711755 -0.639622 16 1 0 2.814996 -1.713964 -0.574231 17 1 0 0.721883 -2.620367 0.465043 18 6 0 -0.159982 -0.721667 1.074598 19 1 0 -0.280747 -1.056338 2.143202 20 1 0 -1.169211 -0.962864 0.549725 21 6 0 0.080936 0.782157 1.028890 22 1 0 0.076468 1.187731 2.079709 23 1 0 -0.795529 1.290404 0.501906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3656761 1.2718186 0.7974737 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 506.5883944459 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) = 1.08310993155 A.U. after 15 cycles Convg = 0.9252D-08 -V/T = 1.0225 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 0.180469245 -0.392828365 -0.009196815 2 6 0.024920640 -0.126933860 -0.100730248 3 6 0.027161975 -0.098304273 0.098305156 4 6 0.124058794 -0.325605484 0.006705072 5 8 -0.079497553 -0.203967144 0.006217151 6 1 0.035809853 -0.116990797 -0.020953798 7 1 0.027781473 -0.098021404 0.013967933 8 8 -0.017432672 -0.091589153 0.091827212 9 8 -0.025042606 -0.102606926 -0.125665305 10 6 0.125257497 0.123922897 -0.104223006 11 6 -0.062137093 -0.006579908 0.026120174 12 6 -0.057367598 0.021318526 -0.021887986 13 6 0.130664771 0.135407990 0.109673457 14 1 -0.002066211 0.008264256 -0.009874755 15 1 0.001182920 0.001750499 -0.002414423 16 1 0.000176347 0.000986393 0.002254552 17 1 -0.001595807 0.009457215 0.008915133 18 6 -0.013483461 0.260704377 -0.017871746 19 1 -0.005195586 -0.001923501 -0.001683699 20 1 -0.165167235 0.337199694 0.023422181 21 6 -0.000501160 0.288551655 0.040080674 22 1 -0.006159454 -0.001085776 0.000345330 23 1 -0.241837078 0.378873089 -0.013332242 ------------------------------------------------------------------- Cartesian Forces: Max 0.392828365 RMS 0.124472700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.421912090 RMS 0.073798984 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= -3.15D-01 DEPred=-3.31D-01 R= 9.53D-01 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0249D+00 Trust test= 9.53D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06932961 RMS(Int)= 0.00572221 Iteration 2 RMS(Cart)= 0.00759163 RMS(Int)= 0.00112033 Iteration 3 RMS(Cart)= 0.00003459 RMS(Int)= 0.00112010 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00112010 Iteration 1 RMS(Cart)= 0.00025838 RMS(Int)= 0.00014004 Iteration 2 RMS(Cart)= 0.00009341 RMS(Int)= 0.00015543 Iteration 3 RMS(Cart)= 0.00003538 RMS(Int)= 0.00016801 Iteration 4 RMS(Cart)= 0.00001341 RMS(Int)= 0.00017350 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00017568 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.00017651 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00017683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 0.04930 0.05760 0.00000 0.05791 2.91654 R2 2.70954 0.08771 0.09290 0.00000 0.09338 2.80291 R3 2.35156 0.13118 0.10533 0.00000 0.10533 2.45688 R4 3.22604 0.31651 0.20540 0.00000 0.20436 3.43040 R5 1.60354 0.36779 0.22533 0.00000 0.22758 1.83112 R6 2.64053 0.19200 0.18393 0.00000 0.18562 2.82615 R7 2.07249 0.02543 0.02345 0.00000 0.02345 2.09594 R8 3.11286 0.25718 0.00000 0.00000 0.00000 3.11286 R9 2.86089 0.05590 0.06212 0.00000 0.06317 2.92406 R10 2.07118 0.02149 0.02083 0.00000 0.02083 2.09201 R11 3.17401 0.27512 0.00000 0.00000 0.00000 3.17401 R12 2.70742 0.08243 0.08867 0.00000 0.08734 2.79476 R13 2.34405 0.10145 0.09031 0.00000 0.09031 2.43436 R14 1.71579 0.42191 0.26557 0.00000 0.26489 1.98068 R15 2.57701 0.11428 0.08184 0.00000 0.08223 2.65924 R16 2.68537 -0.10994 -0.10079 0.00000 -0.10057 2.58480 R17 2.07975 0.00127 0.00227 0.00000 0.00227 2.08202 R18 2.08409 0.00893 0.00667 0.00000 0.00667 2.09076 R19 2.81082 0.02060 0.02130 0.00000 0.02088 2.83170 R20 2.57932 0.12094 0.08646 0.00000 0.08627 2.66559 R21 2.08464 0.00984 0.00776 0.00000 0.00776 2.09240 R22 2.81097 0.02651 0.02161 0.00000 0.02181 2.83277 R23 2.08013 0.00228 0.00302 0.00000 0.00302 2.08316 R24 2.12836 0.00077 0.00293 0.00000 0.00293 2.13129 R25 2.19746 0.12293 0.14111 0.00000 0.13868 2.33614 R26 2.87935 0.00775 0.00733 0.00000 0.00590 2.88525 R27 2.12855 0.00242 0.00331 0.00000 0.00331 2.13185 R28 2.15811 0.03055 0.06243 0.00000 0.06299 2.22110 A1 1.90290 0.02568 0.02634 0.00000 0.02524 1.92814 A2 2.33799 -0.02932 -0.02570 0.00000 -0.02505 2.31294 A3 1.29729 0.04856 -0.00874 0.00000 -0.01091 1.28639 A4 1.93358 -0.01091 -0.02178 0.00000 -0.02231 1.91127 A5 2.04141 -0.00040 -0.00243 0.00000 -0.00741 2.03399 A6 1.55802 0.03743 0.05468 0.00000 0.05543 1.61346 A7 1.36263 0.05086 0.04891 0.00000 0.05105 1.41368 A8 1.87286 0.00594 0.03781 0.00000 0.03942 1.91229 A9 1.42553 0.04945 0.05088 0.00000 0.05061 1.47614 A10 1.87578 -0.01554 -0.01753 0.00000 -0.01729 1.85849 A11 2.12465 0.00355 0.00340 0.00000 0.00208 2.12673 A12 2.28235 0.01065 0.01333 0.00000 0.01199 2.29435 A13 1.87479 -0.02572 -0.01950 0.00000 -0.01980 1.85499 A14 2.28367 0.01889 0.01596 0.00000 0.01402 2.29769 A15 2.12408 0.00444 0.00226 0.00000 0.00043 2.12451 A16 1.90312 0.03066 0.02679 0.00000 0.02657 1.92969 A17 2.33472 -0.03502 -0.03224 0.00000 -0.03214 2.30258 A18 1.85716 -0.04319 -0.06532 0.00000 -0.06483 1.79233 A19 2.04491 0.00274 0.00458 0.00000 0.00206 2.04697 A20 1.36968 0.01265 0.02940 0.00000 0.03149 1.40117 A21 1.48070 0.07792 0.08850 0.00000 0.08802 1.56871 A22 1.86806 -0.01581 -0.01637 0.00000 -0.01583 1.85222 A23 2.08448 -0.03924 -0.04376 0.00000 -0.04360 2.04089 A24 2.13762 0.01773 0.02269 0.00000 0.02245 2.16007 A25 2.06103 0.02134 0.02096 0.00000 0.02071 2.08173 A26 2.09473 -0.04221 -0.04652 0.00000 -0.04708 2.04766 A27 2.20137 0.08493 0.09570 0.00000 0.09480 2.29617 A28 1.98673 -0.04400 -0.04987 0.00000 -0.05036 1.93638 A29 2.09703 -0.03615 -0.04194 0.00000 -0.04214 2.05489 A30 2.19709 0.07419 0.08714 0.00000 0.08615 2.28325 A31 1.98878 -0.03898 -0.04577 0.00000 -0.04605 1.94273 A32 2.08344 -0.04234 -0.04586 0.00000 -0.04625 2.03719 A33 2.06137 0.02253 0.02164 0.00000 0.02168 2.08304 A34 2.13833 0.01961 0.02411 0.00000 0.02411 2.16244 A35 1.90095 0.02206 0.02967 0.00000 0.03103 1.93198 A36 1.89144 0.01489 0.01076 0.00000 0.00962 1.90106 A37 1.99590 -0.04759 -0.05479 0.00000 -0.05602 1.93988 A38 1.84789 -0.01799 -0.01681 0.00000 -0.01732 1.83057 A39 1.91632 0.02970 0.02762 0.00000 0.02857 1.94489 A40 1.90541 0.00062 0.00580 0.00000 0.00647 1.91187 A41 2.10564 0.02124 0.00236 0.00000 0.00121 2.10685 A42 1.56179 -0.01530 -0.02316 0.00000 -0.02267 1.53912 A43 1.80886 -0.00066 0.00445 0.00000 0.00310 1.81196 A44 2.26905 0.02002 0.01256 0.00000 0.01198 2.28103 A45 2.00329 -0.03267 -0.04002 0.00000 -0.04100 1.96229 A46 1.90139 0.01953 0.03062 0.00000 0.03018 1.93157 A47 1.89834 0.04115 0.02449 0.00000 0.02481 1.92316 A48 1.90367 -0.00099 0.00229 0.00000 0.00389 1.90757 A49 1.90894 0.01395 0.01289 0.00000 0.01275 1.92169 A50 1.84129 -0.04220 -0.03002 0.00000 -0.02954 1.81174 D1 -0.01498 -0.04138 -0.02976 0.00000 -0.03139 -0.04638 D2 3.09940 -0.08724 -0.08548 0.00000 -0.08578 3.01361 D3 -3.10819 0.06744 0.06716 0.00000 0.06526 -3.04294 D4 0.00619 0.02158 0.01144 0.00000 0.01086 0.01706 D5 1.44480 0.01013 0.01882 0.00000 0.01786 1.46266 D6 -1.72400 -0.03573 -0.03690 0.00000 -0.03653 -1.76053 D7 1.45270 0.02075 0.02739 0.00000 0.02678 1.47949 D8 -1.71610 -0.02511 -0.02833 0.00000 -0.02761 -1.74371 D9 0.01522 0.04143 0.03009 0.00000 0.03137 0.04659 D10 3.11774 -0.04752 -0.04817 0.00000 -0.04890 3.06884 D11 -1.26120 -0.02086 0.02309 0.00000 0.02480 -1.23640 D12 -1.87164 0.04091 0.04275 0.00000 0.04091 -1.83073 D13 0.71489 -0.04495 -0.05675 0.00000 -0.05514 0.65975 D14 -1.29944 -0.00705 -0.00965 0.00000 -0.00719 -1.30663 D15 2.71500 -0.02499 -0.03176 0.00000 -0.03046 2.68454 D16 2.63497 -0.03508 -0.04477 0.00000 -0.04442 2.59055 D17 0.62064 0.00282 0.00233 0.00000 0.00353 0.62417 D18 -1.64811 -0.01512 -0.01978 0.00000 -0.01974 -1.66785 D19 -1.58700 -0.02164 -0.02459 0.00000 -0.02298 -1.60999 D20 2.68185 0.01627 0.02252 0.00000 0.02497 2.70682 D21 0.41310 -0.00167 0.00040 0.00000 0.00170 0.41480 D22 0.00838 0.02368 0.01676 0.00000 0.01800 0.02638 D23 3.11112 -0.04890 -0.06240 0.00000 -0.06233 3.04879 D24 -3.10266 0.07540 0.07933 0.00000 0.07995 -3.02270 D25 0.00009 0.00281 0.00017 0.00000 -0.00037 -0.00029 D26 0.00079 0.00116 0.00137 0.00000 0.00055 0.00134 D27 3.10856 -0.06087 -0.06643 0.00000 -0.06589 3.04267 D28 -1.45105 -0.00694 -0.01830 0.00000 -0.01791 -1.46896 D29 -3.10626 0.06522 0.07176 0.00000 0.07065 -3.03561 D30 0.00151 0.00319 0.00396 0.00000 0.00421 0.00572 D31 1.72508 0.05712 0.05209 0.00000 0.05219 1.77727 D32 -0.01009 -0.02665 -0.01984 0.00000 -0.01945 -0.02953 D33 -3.12423 0.02465 0.03519 0.00000 0.03699 -3.08723 D34 1.79751 -0.07267 -0.08419 0.00000 -0.08152 1.71599 D35 0.09683 0.04799 0.05334 0.00000 0.05378 0.15062 D36 -1.76511 0.00731 0.00878 0.00000 0.01212 -1.75300 D37 2.43948 0.02929 0.03846 0.00000 0.03581 2.47529 D38 3.13866 -0.00017 -0.00595 0.00000 -0.00519 3.13346 D39 -0.03317 -0.05648 -0.06651 0.00000 -0.06644 -0.09961 D40 0.00860 0.01654 0.01718 0.00000 0.01725 0.02585 D41 3.11996 -0.03976 -0.04338 0.00000 -0.04400 3.07596 D42 -0.00052 -0.00530 -0.00130 0.00000 -0.00267 -0.00319 D43 -3.13125 0.01457 0.02047 0.00000 0.01973 -3.11152 D44 3.13004 -0.02128 -0.02342 0.00000 -0.02402 3.10602 D45 -0.00069 -0.00141 -0.00165 0.00000 -0.00162 -0.00232 D46 -2.11587 0.04556 0.05020 0.00000 0.05180 -2.06407 D47 2.16470 0.04734 0.04902 0.00000 0.05042 2.21512 D48 0.03507 0.06760 0.07089 0.00000 0.07203 0.10711 D49 0.99711 -0.00787 -0.00712 0.00000 -0.00660 0.99050 D50 -1.00551 -0.00610 -0.00830 0.00000 -0.00798 -1.01349 D51 -3.13514 0.01417 0.01356 0.00000 0.01363 -3.12151 D52 -3.13846 0.00567 0.00640 0.00000 0.00738 -3.13108 D53 -0.00823 -0.01512 -0.01637 0.00000 -0.01619 -0.02442 D54 0.03027 0.05127 0.06059 0.00000 0.06053 0.09080 D55 -3.12269 0.03047 0.03782 0.00000 0.03696 -3.08572 D56 -1.85493 -0.02411 -0.03951 0.00000 -0.03954 -1.89447 D57 -0.02568 -0.03579 -0.05083 0.00000 -0.05003 -0.07571 D58 2.11429 -0.04505 -0.05208 0.00000 -0.05135 2.06295 D59 -2.17018 -0.06271 -0.05872 0.00000 -0.05629 -2.22648 D60 1.31234 0.01912 0.01176 0.00000 0.01105 1.32339 D61 -3.14159 0.00744 0.00044 0.00000 0.00056 -3.14103 D62 -1.00162 -0.00182 -0.00081 0.00000 -0.00076 -1.00238 D63 0.99709 -0.01947 -0.00744 0.00000 -0.00570 0.99138 D64 -0.82882 0.02646 0.04344 0.00000 0.04565 -0.78318 D65 -2.86594 0.00291 0.01240 0.00000 0.01398 -2.85196 D66 1.35525 -0.02246 -0.01385 0.00000 -0.01331 1.34194 D67 1.66706 -0.04740 -0.04846 0.00000 -0.04769 1.61936 D68 -0.00574 -0.02014 -0.01234 0.00000 -0.01199 -0.01773 D69 -2.14448 -0.02190 -0.02600 0.00000 -0.02539 -2.16987 D70 2.13307 0.02134 0.00147 0.00000 0.00080 2.13386 D71 -2.47350 -0.02982 -0.02708 0.00000 -0.02646 -2.49996 D72 2.13689 -0.00256 0.00904 0.00000 0.00924 2.14613 D73 -0.00185 -0.00432 -0.00462 0.00000 -0.00416 -0.00601 D74 -2.00749 0.03892 0.02285 0.00000 0.02203 -1.98547 D75 -0.45492 -0.03448 -0.02867 0.00000 -0.02736 -0.48227 D76 -2.12771 -0.00722 0.00746 0.00000 0.00834 -2.11937 D77 2.01674 -0.00898 -0.00621 0.00000 -0.00506 2.01168 D78 0.01109 0.03426 0.02126 0.00000 0.02113 0.03222 Item Value Threshold Converged? Maximum Force 0.404566 0.000450 NO RMS Force 0.066885 0.000300 NO Maximum Displacement 0.366396 0.001800 NO RMS Displacement 0.071223 0.001200 NO Predicted change in Energy=-3.836889D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903507 -0.255871 -0.936664 2 6 0 -1.458285 0.010841 -0.465306 3 6 0 -1.480500 -0.053574 1.028675 4 6 0 -2.935816 -0.397167 1.426521 5 8 0 -3.782954 -0.542002 0.222947 6 1 0 -0.620585 0.126906 -1.182906 7 1 0 -0.668608 -0.001466 1.779447 8 8 0 -3.477360 -0.661513 2.565084 9 8 0 -3.429066 -0.408650 -2.115976 10 6 0 -0.168178 1.649619 0.885945 11 6 0 -1.415171 1.548113 1.530102 12 6 0 -1.433004 1.526790 -1.109277 13 6 0 -0.174834 1.640877 -0.481828 14 1 0 -1.457045 1.507738 -2.216105 15 1 0 0.781978 1.689463 -1.027120 16 1 0 0.794186 1.702890 1.419692 17 1 0 -1.416594 1.546591 2.636483 18 6 0 -2.813892 1.538625 0.992600 19 1 0 -3.399844 2.416172 1.390811 20 1 0 -3.402701 0.541235 1.424795 21 6 0 -2.817174 1.512083 -0.533973 22 1 0 -3.418454 2.384773 -0.920689 23 1 0 -3.407102 0.571816 -0.920429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543367 0.000000 3 C 2.434836 1.495533 0.000000 4 C 2.367626 2.434867 1.547347 0.000000 5 O 1.483238 2.486648 2.487781 1.478922 0.000000 6 H 2.327850 1.109126 2.379730 3.527613 3.524832 7 H 3.526578 2.379634 1.107043 2.328384 3.523355 8 O 3.571567 3.702970 2.591832 1.288206 2.365011 9 O 1.300127 2.604739 3.716425 3.576690 2.369300 10 C 3.799319 2.485125 2.154862 3.484448 4.278946 11 C 3.399182 2.519269 1.679613 2.471276 3.418133 12 C 2.317338 1.647252 2.659068 3.519990 3.402497 13 C 3.354129 2.074737 2.618691 3.926632 4.275535 14 H 2.615252 2.303476 3.600950 4.368542 3.944651 15 H 4.168370 2.855203 3.518988 4.918981 5.232658 16 H 4.802301 3.389671 2.900390 4.280561 5.236598 17 H 4.269328 3.461410 2.269287 2.747770 3.973291 18 C 2.636343 2.509439 2.077097 1.987571 2.420838 19 H 3.578170 3.605612 3.148756 2.851573 3.203353 20 H 2.541862 2.763070 2.050748 1.048133 1.662057 21 C 1.815289 2.026086 2.584540 2.739132 2.392681 22 H 2.690432 3.112104 3.674401 3.671719 3.163349 23 H 0.968988 2.078394 2.811034 2.582482 1.639867 6 7 8 9 10 6 H 0.000000 7 H 2.965522 0.000000 8 O 4.778095 2.990314 0.000000 9 O 3.007492 4.791686 4.688133 0.000000 10 C 2.608346 1.942899 4.371673 4.886859 0.000000 11 C 3.164112 1.738023 3.194724 4.602019 1.407208 12 C 1.620222 3.356277 4.740147 2.956964 2.365541 13 C 1.726936 2.838040 5.048896 4.178639 1.367818 14 H 1.916732 4.343244 5.625575 2.751625 3.362146 15 H 2.105478 3.583331 6.047560 4.829138 2.136400 16 H 3.355416 2.274647 5.014821 5.898763 1.101757 17 H 4.151730 1.921061 3.021189 5.518956 2.152566 18 C 3.396523 2.755585 2.784511 3.719350 2.650188 19 H 4.425949 3.668196 3.295007 4.503113 3.359487 20 H 3.835615 2.809906 1.659047 3.666066 3.461360 21 C 2.676720 3.501297 3.842462 2.562491 3.008698 22 H 3.604828 4.532828 4.629681 3.038426 3.790603 23 H 2.833993 3.888102 3.697950 1.546327 3.862030 11 12 13 14 15 11 C 0.000000 12 C 2.639526 0.000000 13 C 2.365355 1.410567 0.000000 14 H 3.746659 1.107253 2.160904 0.000000 15 H 3.374438 2.222466 1.102358 2.541639 0.000000 16 H 2.217522 3.374474 2.135094 4.280788 2.446880 17 H 1.106383 3.745849 3.357785 4.852912 4.275058 18 C 1.498472 2.514932 3.024735 3.483932 4.127021 19 H 2.170681 3.303014 3.809008 4.196375 4.884888 20 H 2.230509 3.357462 3.906859 4.239795 4.984161 21 C 2.495459 1.499040 2.645991 2.163225 3.637108 22 H 3.274068 2.171108 3.356643 2.508868 4.258921 23 H 3.305458 2.201069 3.432611 2.521399 4.336924 16 17 18 19 20 16 H 0.000000 17 H 2.528351 0.000000 18 C 3.636979 2.157511 0.000000 19 H 4.254350 2.498230 1.127830 0.000000 20 H 4.354691 2.534473 1.236234 1.875247 0.000000 21 C 4.110370 3.466209 1.526807 2.204920 2.263219 22 H 4.867102 4.166950 2.177646 2.311788 2.983316 23 H 4.940275 4.190935 2.224028 2.956946 2.345428 21 22 23 21 C 0.000000 22 H 1.128129 0.000000 23 H 1.175358 1.812993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795571 1.327331 -0.332277 2 6 0 0.439606 0.590426 -0.892001 3 6 0 0.108171 -0.867803 -0.873631 4 6 0 -1.339233 -0.977025 -0.337558 5 8 0 -1.884440 0.364458 -0.036920 6 1 0 1.318629 1.138729 -1.288035 7 1 0 0.657852 -1.751987 -1.249947 8 8 0 -2.137242 -1.980471 -0.212054 9 8 0 -1.088000 2.588738 -0.215367 10 6 0 2.140557 -1.079661 -0.189559 11 6 0 0.950175 -1.484575 0.442319 12 6 0 1.414849 1.111260 0.329094 13 6 0 2.384733 0.264927 -0.247746 14 1 0 1.590667 2.203466 0.282377 15 1 0 3.291465 0.627783 -0.758988 16 1 0 2.853682 -1.777450 -0.656903 17 1 0 0.742391 -2.570392 0.486008 18 6 0 -0.093198 -0.709091 1.187581 19 1 0 -0.160749 -1.058390 2.257827 20 1 0 -1.201997 -0.959021 0.701395 21 6 0 0.173458 0.792056 1.106382 22 1 0 0.236758 1.216400 2.149742 23 1 0 -0.752521 1.341996 0.635643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3066159 1.1496410 0.7458009 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 494.7760262886 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) = 0.670990026009 A.U. after 15 cycles Convg = 0.4153D-08 -V/T = 1.0141 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 0.064010419 -0.267224985 -0.046368022 2 6 -0.007658908 -0.093146594 -0.030449643 3 6 0.000153071 -0.042249812 0.017520517 4 6 0.029340356 -0.205831516 0.041159752 5 8 0.015912493 -0.119174772 0.007529507 6 1 0.023457821 -0.104550067 -0.007704736 7 1 0.014676391 -0.081113728 0.000461175 8 8 0.032659145 -0.037568987 -0.038868355 9 8 0.029551859 -0.061608402 0.012023248 10 6 0.071445259 0.090803612 -0.044291055 11 6 -0.050761169 -0.049641100 0.026380449 12 6 -0.041342762 -0.013661456 -0.008253857 13 6 0.078031327 0.107273698 0.047949791 14 1 -0.000420572 0.009454428 -0.008450091 15 1 -0.004095305 0.001110252 -0.005748177 16 1 -0.004768075 0.000406107 0.005725667 17 1 0.000302393 0.014695008 0.009133511 18 6 -0.022463562 0.174714914 -0.019364467 19 1 -0.001207176 -0.005267021 -0.003657477 20 1 -0.072338402 0.222893563 0.008817327 21 6 -0.011307067 0.215588548 0.041932294 22 1 -0.002346874 -0.002927426 0.000388563 23 1 -0.140830661 0.247025735 -0.005865920 ------------------------------------------------------------------- Cartesian Forces: Max 0.267224985 RMS 0.079415019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.251958037 RMS 0.045262971 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 1.064 exceeds DXMaxT= 0.505 scaled by 0.948 Quartic linear search produced a step of 1.67985. Iteration 1 RMS(Cart)= 0.10186504 RMS(Int)= 0.02804165 Iteration 2 RMS(Cart)= 0.03283874 RMS(Int)= 0.00367439 Iteration 3 RMS(Cart)= 0.00141142 RMS(Int)= 0.00348671 Iteration 4 RMS(Cart)= 0.00000434 RMS(Int)= 0.00348671 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00348671 Iteration 1 RMS(Cart)= 0.00115030 RMS(Int)= 0.00065677 Iteration 2 RMS(Cart)= 0.00044110 RMS(Int)= 0.00073062 Iteration 3 RMS(Cart)= 0.00017664 RMS(Int)= 0.00079485 Iteration 4 RMS(Cart)= 0.00007079 RMS(Int)= 0.00082470 Iteration 5 RMS(Cart)= 0.00002836 RMS(Int)= 0.00083724 Iteration 6 RMS(Cart)= 0.00001136 RMS(Int)= 0.00084235 Iteration 7 RMS(Cart)= 0.00000455 RMS(Int)= 0.00084440 Iteration 8 RMS(Cart)= 0.00000182 RMS(Int)= 0.00084523 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00084556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91654 0.00091 0.09728 0.00000 0.09753 3.01407 R2 2.80291 0.00635 0.15686 0.00000 0.15737 2.96029 R3 2.45688 -0.01561 0.17694 0.00000 0.17694 2.63382 R4 3.43040 0.20883 0.34329 0.00000 0.34086 3.77126 R5 1.83112 0.23996 0.38230 0.00000 0.38999 2.22111 R6 2.82615 0.05858 0.31181 0.00000 0.31502 3.14117 R7 2.09594 0.01176 0.03940 0.00000 0.03940 2.13534 R8 3.11286 0.18209 0.00000 0.00000 0.00000 3.11286 R9 2.92406 0.02475 0.10611 0.00000 0.11072 3.03478 R10 2.09201 0.00726 0.03499 0.00000 0.03499 2.12700 R11 3.17401 0.18865 0.00000 0.00000 0.00000 3.17401 R12 2.79476 0.00183 0.14672 0.00000 0.14371 2.93847 R13 2.43436 -0.04037 0.15171 0.00000 0.15171 2.58606 R14 1.98068 0.25196 0.44498 0.00000 0.43923 2.41992 R15 2.65924 0.06489 0.13813 0.00000 0.14061 2.79985 R16 2.58480 -0.03953 -0.16894 0.00000 -0.16773 2.41707 R17 2.08202 -0.00137 0.00381 0.00000 0.00381 2.08583 R18 2.09076 0.00911 0.01120 0.00000 0.01120 2.10196 R19 2.83170 -0.00060 0.03508 0.00000 0.03526 2.86697 R20 2.66559 0.07621 0.14492 0.00000 0.14327 2.80886 R21 2.09240 0.00829 0.01304 0.00000 0.01304 2.10545 R22 2.83277 0.00548 0.03663 0.00000 0.03612 2.86889 R23 2.08316 -0.00066 0.00508 0.00000 0.00508 2.08824 R24 2.13129 -0.00476 0.00492 0.00000 0.00492 2.13621 R25 2.33614 0.02256 0.23297 0.00000 0.22406 2.56020 R26 2.88525 -0.01153 0.00991 0.00000 0.00676 2.89201 R27 2.13185 -0.00115 0.00555 0.00000 0.00555 2.13741 R28 2.22110 0.00940 0.10582 0.00000 0.10834 2.32945 A1 1.92814 0.01741 0.04240 0.00000 0.03844 1.96658 A2 2.31294 -0.02721 -0.04209 0.00000 -0.03955 2.27338 A3 1.28639 0.03946 -0.01832 0.00000 -0.02402 1.26237 A4 1.91127 -0.00392 -0.03747 0.00000 -0.03963 1.87164 A5 2.03399 0.00055 -0.01245 0.00000 -0.02751 2.00648 A6 1.61346 0.01502 0.09312 0.00000 0.09422 1.70768 A7 1.41368 0.03933 0.08576 0.00000 0.09249 1.50617 A8 1.91229 0.01250 0.06622 0.00000 0.07097 1.98325 A9 1.47614 0.03507 0.08502 0.00000 0.08427 1.56041 A10 1.85849 -0.00771 -0.02905 0.00000 -0.02664 1.83185 A11 2.12673 0.00068 0.00349 0.00000 -0.00104 2.12569 A12 2.29435 0.00391 0.02015 0.00000 0.01559 2.30994 A13 1.85499 -0.01901 -0.03327 0.00000 -0.03568 1.81931 A14 2.29769 0.01250 0.02356 0.00000 0.01765 2.31534 A15 2.12451 0.00017 0.00072 0.00000 -0.00415 2.12036 A16 1.92969 0.01617 0.04464 0.00000 0.04452 1.97421 A17 2.30258 -0.01531 -0.05399 0.00000 -0.05303 2.24955 A18 1.79233 -0.00993 -0.10891 0.00000 -0.10765 1.68468 A19 2.04697 -0.00449 0.00347 0.00000 -0.00469 2.04228 A20 1.40117 0.01154 0.05290 0.00000 0.05733 1.45850 A21 1.56871 0.03539 0.14785 0.00000 0.14522 1.71393 A22 1.85222 -0.00867 -0.02659 0.00000 -0.02553 1.82669 A23 2.04089 -0.02125 -0.07323 0.00000 -0.07083 1.97006 A24 2.16007 0.00322 0.03772 0.00000 0.03616 2.19623 A25 2.08173 0.01771 0.03478 0.00000 0.03312 2.11485 A26 2.04766 -0.01719 -0.07908 0.00000 -0.07990 1.96776 A27 2.29617 0.02905 0.15925 0.00000 0.15572 2.45189 A28 1.93638 -0.01480 -0.08459 0.00000 -0.08470 1.85167 A29 2.05489 -0.01698 -0.07078 0.00000 -0.07103 1.98386 A30 2.28325 0.03212 0.14473 0.00000 0.14306 2.42631 A31 1.94273 -0.01704 -0.07736 0.00000 -0.07832 1.86441 A32 2.03719 -0.02073 -0.07769 0.00000 -0.07905 1.95813 A33 2.08304 0.01705 0.03641 0.00000 0.03650 2.11954 A34 2.16244 0.00310 0.04050 0.00000 0.04041 2.20285 A35 1.93198 0.00950 0.05213 0.00000 0.05645 1.98843 A36 1.90106 -0.01486 0.01616 0.00000 0.01187 1.91293 A37 1.93988 -0.00483 -0.09411 0.00000 -0.09747 1.84241 A38 1.83057 -0.00326 -0.02909 0.00000 -0.03202 1.79855 A39 1.94489 0.01571 0.04800 0.00000 0.05050 1.99540 A40 1.91187 -0.00302 0.01086 0.00000 0.01484 1.92672 A41 2.10685 0.01246 0.00203 0.00000 -0.00290 2.10395 A42 1.53912 -0.00951 -0.03808 0.00000 -0.03691 1.50222 A43 1.81196 -0.00856 0.00520 0.00000 -0.00047 1.81149 A44 2.28103 0.01414 0.02013 0.00000 0.02005 2.30108 A45 1.96229 -0.02041 -0.06888 0.00000 -0.07087 1.89142 A46 1.93157 0.01595 0.05070 0.00000 0.04930 1.98087 A47 1.92316 0.01926 0.04169 0.00000 0.04108 1.96424 A48 1.90757 0.00117 0.00654 0.00000 0.01088 1.91845 A49 1.92169 0.00795 0.02142 0.00000 0.02199 1.94368 A50 1.81174 -0.02382 -0.04963 0.00000 -0.04812 1.76362 D1 -0.04638 -0.03497 -0.05273 0.00000 -0.05904 -0.10541 D2 3.01361 -0.06984 -0.14411 0.00000 -0.14516 2.86845 D3 -3.04294 0.04619 0.10962 0.00000 0.10339 -2.93954 D4 0.01706 0.01132 0.01825 0.00000 0.01726 0.03432 D5 1.46266 -0.00828 0.03000 0.00000 0.02482 1.48748 D6 -1.76053 -0.04314 -0.06137 0.00000 -0.06131 -1.82184 D7 1.47949 0.01355 0.04499 0.00000 0.04227 1.52176 D8 -1.74371 -0.02132 -0.04638 0.00000 -0.04385 -1.78756 D9 0.04659 0.03298 0.05270 0.00000 0.05646 0.10305 D10 3.06884 -0.03668 -0.08214 0.00000 -0.08180 2.98703 D11 -1.23640 -0.01374 0.04165 0.00000 0.04677 -1.18963 D12 -1.83073 0.02457 0.06872 0.00000 0.06376 -1.76697 D13 0.65975 -0.03934 -0.09263 0.00000 -0.08787 0.57188 D14 -1.30663 -0.01528 -0.01208 0.00000 -0.00582 -1.31245 D15 2.68454 -0.02094 -0.05117 0.00000 -0.04700 2.63753 D16 2.59055 -0.02815 -0.07462 0.00000 -0.07472 2.51583 D17 0.62417 -0.00409 0.00593 0.00000 0.00733 0.63150 D18 -1.66785 -0.00976 -0.03316 0.00000 -0.03385 -1.70170 D19 -1.60999 -0.01796 -0.03861 0.00000 -0.03353 -1.64351 D20 2.70682 0.00610 0.04194 0.00000 0.04852 2.75535 D21 0.41480 0.00044 0.00286 0.00000 0.00734 0.42214 D22 0.02638 0.02163 0.03023 0.00000 0.03605 0.06243 D23 3.04879 -0.04166 -0.10470 0.00000 -0.10400 2.94479 D24 -3.02270 0.06147 0.13431 0.00000 0.13673 -2.88597 D25 -0.00029 -0.00183 -0.00063 0.00000 -0.00332 -0.00360 D26 0.00134 -0.00253 0.00092 0.00000 -0.00406 -0.00272 D27 3.04267 -0.04847 -0.11069 0.00000 -0.11028 2.93238 D28 -1.46896 -0.01458 -0.03008 0.00000 -0.03067 -1.49963 D29 -3.03561 0.05183 0.11868 0.00000 0.11420 -2.92142 D30 0.00572 0.00588 0.00707 0.00000 0.00797 0.01369 D31 1.77727 0.03978 0.08767 0.00000 0.08759 1.86486 D32 -0.02953 -0.01837 -0.03266 0.00000 -0.02965 -0.05918 D33 -3.08723 0.02099 0.06214 0.00000 0.06656 -3.02068 D34 1.71599 -0.02672 -0.13695 0.00000 -0.12810 1.58789 D35 0.15062 0.01359 0.09035 0.00000 0.09113 0.24175 D36 -1.75300 -0.00617 0.02035 0.00000 0.02904 -1.72395 D37 2.47529 0.00636 0.06016 0.00000 0.05135 2.52664 D38 3.13346 0.00335 -0.00872 0.00000 -0.00460 3.12886 D39 -0.09961 -0.04286 -0.11162 0.00000 -0.11033 -0.20995 D40 0.02585 0.01442 0.02898 0.00000 0.02982 0.05567 D41 3.07596 -0.03180 -0.07391 0.00000 -0.07591 3.00005 D42 -0.00319 -0.00708 -0.00448 0.00000 -0.00992 -0.01311 D43 -3.11152 0.01148 0.03314 0.00000 0.03056 -3.08096 D44 3.10602 -0.01788 -0.04035 0.00000 -0.04234 3.06368 D45 -0.00232 0.00068 -0.00273 0.00000 -0.00186 -0.00418 D46 -2.06407 0.03094 0.08701 0.00000 0.09275 -1.97132 D47 2.21512 0.03815 0.08470 0.00000 0.09222 2.30734 D48 0.10711 0.05468 0.12100 0.00000 0.12519 0.23229 D49 0.99050 -0.01329 -0.01109 0.00000 -0.00943 0.98107 D50 -1.01349 -0.00607 -0.01340 0.00000 -0.00996 -1.02345 D51 -3.12151 0.01045 0.02290 0.00000 0.02301 -3.09850 D52 -3.13108 0.00925 0.01240 0.00000 0.01701 -3.11407 D53 -0.02442 -0.00998 -0.02719 0.00000 -0.02605 -0.05047 D54 0.09080 0.04305 0.10168 0.00000 0.10239 0.19319 D55 -3.08572 0.02383 0.06209 0.00000 0.05933 -3.02639 D56 -1.89447 -0.01419 -0.06642 0.00000 -0.06358 -1.95805 D57 -0.07571 -0.02891 -0.08404 0.00000 -0.08054 -0.15625 D58 2.06295 -0.03025 -0.08625 0.00000 -0.08295 1.98000 D59 -2.22648 -0.03884 -0.09457 0.00000 -0.08708 -2.31356 D60 1.32339 0.01809 0.01857 0.00000 0.01861 1.34200 D61 -3.14103 0.00337 0.00094 0.00000 0.00165 -3.13939 D62 -1.00238 0.00203 -0.00127 0.00000 -0.00076 -1.00313 D63 0.99138 -0.00657 -0.00958 0.00000 -0.00489 0.98649 D64 -0.78318 0.00105 0.07668 0.00000 0.08349 -0.69969 D65 -2.85196 -0.00101 0.02348 0.00000 0.02933 -2.82263 D66 1.34194 -0.01614 -0.02236 0.00000 -0.01943 1.32251 D67 1.61936 -0.03567 -0.08012 0.00000 -0.07843 1.54094 D68 -0.01773 -0.01579 -0.02015 0.00000 -0.01929 -0.03702 D69 -2.16987 -0.02301 -0.04265 0.00000 -0.04100 -2.21086 D70 2.13386 0.00049 0.00134 0.00000 -0.00126 2.13260 D71 -2.49996 -0.01538 -0.04445 0.00000 -0.04294 -2.54290 D72 2.14613 0.00450 0.01551 0.00000 0.01619 2.16232 D73 -0.00601 -0.00273 -0.00699 0.00000 -0.00551 -0.01152 D74 -1.98547 0.02078 0.03700 0.00000 0.03422 -1.95124 D75 -0.48227 -0.01205 -0.04596 0.00000 -0.04264 -0.52492 D76 -2.11937 0.00783 0.01401 0.00000 0.01649 -2.10287 D77 2.01168 0.00060 -0.00849 0.00000 -0.00521 2.00647 D78 0.03222 0.02411 0.03550 0.00000 0.03452 0.06675 Item Value Threshold Converged? Maximum Force 0.241842 0.000450 NO RMS Force 0.039668 0.000300 NO Maximum Displacement 0.624980 0.001800 NO RMS Displacement 0.117594 0.001200 NO Predicted change in Energy=-1.205864D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930334 -0.317683 -0.964697 2 6 0 -1.446784 0.019778 -0.485993 3 6 0 -1.500666 -0.068977 1.172994 4 6 0 -2.999799 -0.546742 1.494514 5 8 0 -3.861713 -0.753813 0.216952 6 1 0 -0.588263 0.095916 -1.216739 7 1 0 -0.698781 -0.077498 1.962798 8 8 0 -3.524532 -0.992238 2.677282 9 8 0 -3.423962 -0.599003 -2.237392 10 6 0 -0.036681 1.702067 0.803465 11 6 0 -1.393930 1.593440 1.387643 12 6 0 -1.418160 1.574794 -1.028713 13 6 0 -0.044426 1.702182 -0.475570 14 1 0 -1.450989 1.544268 -2.141967 15 1 0 0.894700 1.720135 -1.057676 16 1 0 0.911063 1.716005 1.369063 17 1 0 -1.383645 1.580522 2.499832 18 6 0 -2.853191 1.679068 0.981543 19 1 0 -3.400471 2.564731 1.421962 20 1 0 -3.528794 0.619433 1.487722 21 6 0 -2.857077 1.632648 -0.548134 22 1 0 -3.434605 2.514132 -0.958937 23 1 0 -3.533470 0.691124 -0.967121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594979 0.000000 3 C 2.583704 1.662233 0.000000 4 C 2.470833 2.579770 1.605937 0.000000 5 O 1.566516 2.631436 2.637718 1.554972 0.000000 6 H 2.391629 1.129975 2.563297 3.685025 3.673280 7 H 3.688868 2.562333 1.125559 2.394611 3.675529 8 O 3.751281 3.917592 2.685391 1.368485 2.494746 9 O 1.393758 2.712843 3.951041 3.756297 2.497879 10 C 3.947026 2.545819 2.327317 3.783486 4.583254 11 C 3.398005 2.447391 1.679613 2.677801 3.601399 12 C 2.423270 1.647252 2.748873 3.656388 3.597923 13 C 3.556341 2.190251 2.824075 4.203941 4.591642 14 H 2.653542 2.250852 3.687003 4.471592 4.081331 15 H 4.335001 2.949675 3.730226 5.178758 5.510767 16 H 4.933422 3.446428 3.006833 4.520022 5.496067 17 H 4.242451 3.369727 2.120151 2.854447 4.098961 18 C 2.789411 2.623907 2.218477 2.288857 2.742376 19 H 3.771668 3.732824 3.256941 3.138004 3.560552 20 H 2.692712 2.930854 2.164778 1.280565 1.900393 21 C 1.995665 2.143394 2.774465 2.990405 2.699971 22 H 2.876369 3.224424 3.867519 3.946826 3.499229 23 H 1.175359 2.244203 3.047972 2.806557 1.896738 6 7 8 9 10 6 H 0.000000 7 H 3.186179 0.000000 8 O 4.996914 3.054850 0.000000 9 O 3.092868 5.033902 4.931406 0.000000 10 C 2.639164 2.224698 4.789110 5.100530 0.000000 11 C 3.110383 1.898965 3.590038 4.697735 1.481617 12 C 1.706213 3.492379 4.976028 3.195237 2.298164 13 C 1.850724 3.088863 5.414011 4.452048 1.279059 14 H 1.923036 4.477168 5.827401 2.914676 3.271198 15 H 2.205123 3.859265 6.390343 5.041921 2.081260 16 H 3.399858 2.482090 5.359153 6.095754 1.103772 17 H 4.080390 1.872558 3.351713 5.599510 2.169503 18 C 3.531106 2.947858 3.234518 3.984586 2.822227 19 H 4.578898 3.817461 3.774023 4.837421 3.527295 20 H 4.029256 2.953030 2.003136 3.920720 3.719565 21 C 2.820655 3.726610 4.211749 2.855733 3.128302 22 H 3.743781 4.768418 5.052208 3.365438 3.912978 23 H 3.015100 4.148574 4.014406 1.813838 4.047779 11 12 13 14 15 11 C 0.000000 12 C 2.416550 0.000000 13 C 2.303160 1.486384 0.000000 14 H 3.530414 1.114156 2.186375 0.000000 15 H 3.351636 2.317603 1.105047 2.590149 0.000000 16 H 2.308323 3.345825 2.077455 4.235105 2.426798 17 H 1.112311 3.528718 3.265168 4.642429 4.226844 18 C 1.517133 2.472108 3.164312 3.426464 4.266941 19 H 2.229527 3.303838 3.950653 4.188486 5.030949 20 H 2.348692 3.420517 4.143390 4.283367 5.220910 21 C 2.426844 1.518152 2.814446 2.127251 3.787231 22 H 3.243219 2.225596 3.519406 2.504981 4.402620 23 H 3.307071 2.293296 3.665690 2.538670 4.547060 16 17 18 19 20 16 H 0.000000 17 H 2.561772 0.000000 18 C 3.784328 2.115296 0.000000 19 H 4.394594 2.489590 1.130435 0.000000 20 H 4.574809 2.559243 1.354801 1.950635 0.000000 21 C 4.228649 3.385826 1.530386 2.246183 2.371185 22 H 4.994138 4.128092 2.191081 2.381681 3.095949 23 H 5.124647 4.175229 2.288253 3.039048 2.455894 21 22 23 21 C 0.000000 22 H 1.131067 0.000000 23 H 1.232690 1.825706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797595 1.381012 -0.305563 2 6 0 0.448806 0.578258 -0.893806 3 6 0 -0.000333 -1.020735 -0.826632 4 6 0 -1.513528 -0.983775 -0.290060 5 8 0 -2.030676 0.457755 -0.020821 6 1 0 1.314307 1.105471 -1.393606 7 1 0 0.445925 -1.957312 -1.263166 8 8 0 -2.437974 -1.992240 -0.256184 9 8 0 -1.075304 2.746784 -0.315790 10 6 0 2.267940 -1.105244 -0.312629 11 6 0 1.028692 -1.382956 0.450475 12 6 0 1.515149 0.979080 0.296024 13 6 0 2.535322 0.143194 -0.389454 14 1 0 1.709419 2.073554 0.220324 15 1 0 3.396661 0.513265 -0.974492 16 1 0 2.888306 -1.855461 -0.832853 17 1 0 0.791283 -2.468271 0.504917 18 6 0 0.038115 -0.689311 1.366612 19 1 0 0.049469 -1.074074 2.429491 20 1 0 -1.225028 -0.958456 0.957327 21 6 0 0.334260 0.806311 1.234341 22 1 0 0.501617 1.257977 2.257718 23 1 0 -0.661300 1.429915 0.860843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200621 0.9855372 0.6725654 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.8160262214 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) = 0.455822210637 A.U. after 15 cycles Convg = 0.6923D-08 -V/T = 1.0098 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 -0.026099720 -0.177722484 -0.092573545 2 6 -0.045435318 -0.053354197 0.011330984 3 6 -0.025548717 0.012804701 -0.057589373 4 6 -0.034565249 -0.114636119 0.075742500 5 8 0.106139756 -0.008483950 0.012783367 6 1 0.005582042 -0.089617286 0.008085767 7 1 -0.001722387 -0.060260646 -0.016626332 8 8 0.074709238 0.052884907 -0.172140020 9 8 0.071231941 0.009375808 0.161479035 10 6 0.004275552 0.048855824 0.093257527 11 6 -0.032773443 -0.086755867 0.073905276 12 6 -0.024692367 -0.054915223 -0.023793380 13 6 0.014497490 0.074202141 -0.088370255 14 1 0.002623564 0.010914031 -0.006802459 15 1 -0.011112334 0.001652831 -0.011023022 16 1 -0.011096412 0.000864282 0.011635669 17 1 0.003929173 0.026139940 0.011765134 18 6 -0.021314835 0.064149806 -0.018976707 19 1 0.004987974 -0.009950723 -0.006836801 20 1 0.002851990 0.111201705 -0.010224958 21 6 -0.021560973 0.140267312 0.039594658 22 1 0.003704725 -0.005406107 0.000745448 23 1 -0.038611689 0.107789314 0.004631486 ------------------------------------------------------------------- Cartesian Forces: Max 0.177722484 RMS 0.061352910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.194641590 RMS 0.036733299 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. Eigenvalues --- 0.01042 0.01380 0.01480 0.01562 0.01793 Eigenvalues --- 0.01854 0.02069 0.02185 0.02360 0.02470 Eigenvalues --- 0.02848 0.03147 0.03936 0.04044 0.04303 Eigenvalues --- 0.05538 0.06361 0.07128 0.07414 0.07918 Eigenvalues --- 0.08954 0.09562 0.11301 0.13170 0.14911 Eigenvalues --- 0.15090 0.15550 0.15799 0.15865 0.15941 Eigenvalues --- 0.15945 0.16001 0.18246 0.19255 0.21569 Eigenvalues --- 0.21834 0.25180 0.25858 0.29446 0.29749 Eigenvalues --- 0.31012 0.31018 0.32035 0.32690 0.33485 Eigenvalues --- 0.33563 0.33687 0.33687 0.34273 0.34701 Eigenvalues --- 0.34774 0.35255 0.39209 0.41007 0.49210 Eigenvalues --- 0.52370 0.53724 0.60889 0.72809 0.96926 Eigenvalues --- 1.020791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73144796D-01 EMin= 1.04202613D-02 Quartic linear search produced a step of -0.03235. Iteration 1 RMS(Cart)= 0.12882660 RMS(Int)= 0.00877269 Iteration 2 RMS(Cart)= 0.01080564 RMS(Int)= 0.00311283 Iteration 3 RMS(Cart)= 0.00003174 RMS(Int)= 0.00311268 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00311268 Iteration 1 RMS(Cart)= 0.00143758 RMS(Int)= 0.00059867 Iteration 2 RMS(Cart)= 0.00039796 RMS(Int)= 0.00065917 Iteration 3 RMS(Cart)= 0.00014601 RMS(Int)= 0.00070620 Iteration 4 RMS(Cart)= 0.00005471 RMS(Int)= 0.00072634 Iteration 5 RMS(Cart)= 0.00002049 RMS(Int)= 0.00073420 Iteration 6 RMS(Cart)= 0.00000767 RMS(Int)= 0.00073718 Iteration 7 RMS(Cart)= 0.00000287 RMS(Int)= 0.00073830 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00073872 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00073888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01407 -0.06187 -0.00315 -0.08903 -0.09079 2.92328 R2 2.96029 -0.08561 -0.00509 -0.09826 -0.10411 2.85618 R3 2.63382 -0.17457 -0.00572 -0.11210 -0.11783 2.51600 R4 3.77126 0.09602 -0.01103 0.16841 0.14807 3.91933 R5 2.22111 0.10194 -0.01261 0.11792 0.11057 2.33168 R6 3.14117 -0.06224 -0.01019 -0.04084 -0.04776 3.09340 R7 2.13534 -0.00703 -0.00127 -0.00535 -0.00662 2.12872 R8 3.11286 0.10371 0.00000 0.00000 0.00000 3.11286 R9 3.03478 -0.01741 -0.00358 -0.00663 -0.00975 3.02503 R10 2.12700 -0.01244 -0.00113 -0.01397 -0.01510 2.11190 R11 3.17401 0.08553 0.00000 0.00000 0.00000 3.17401 R12 2.93847 -0.07853 -0.00465 -0.09339 -0.09611 2.84236 R13 2.58606 -0.19464 -0.00491 -0.12999 -0.13490 2.45116 R14 2.41992 0.08550 -0.01421 0.11726 0.09189 2.51181 R15 2.79985 -0.00271 -0.00455 0.01225 0.00899 2.80884 R16 2.41707 0.12078 0.00543 0.14294 0.14637 2.56344 R17 2.08583 -0.00355 -0.00012 -0.00514 -0.00526 2.08056 R18 2.10196 0.01150 -0.00036 0.01859 0.01823 2.12019 R19 2.86697 -0.02660 -0.00114 -0.04029 -0.03885 2.82812 R20 2.80886 0.02385 -0.00463 0.04826 0.04071 2.84957 R21 2.10545 0.00642 -0.00042 0.01141 0.01099 2.11644 R22 2.86889 -0.01689 -0.00117 -0.02038 -0.02221 2.84668 R23 2.08824 -0.00361 -0.00016 -0.00500 -0.00516 2.08307 R24 2.13621 -0.01287 -0.00016 -0.01973 -0.01989 2.11633 R25 2.56020 -0.07780 -0.00725 -0.10007 -0.11249 2.44771 R26 2.89201 -0.00400 -0.00022 -0.00350 -0.00533 2.88668 R27 2.13741 -0.00638 -0.00018 -0.00935 -0.00953 2.12787 R28 2.32945 -0.01533 -0.00350 0.00497 0.00698 2.33642 A1 1.96658 0.01236 -0.00124 0.04341 0.04010 2.00667 A2 2.27338 -0.02921 0.00128 -0.07516 -0.07429 2.19909 A3 1.26237 0.03545 0.00078 0.04535 0.03864 1.30101 A4 1.87164 0.00567 0.00128 -0.00427 -0.00838 1.86326 A5 2.00648 0.00555 0.00089 0.00073 -0.00096 2.00552 A6 1.70768 -0.01358 -0.00305 -0.01431 -0.01493 1.69275 A7 1.50617 0.01810 -0.00299 0.05807 0.05720 1.56337 A8 1.98325 0.01365 -0.00230 0.06960 0.07452 2.05778 A9 1.56041 0.01901 -0.00273 0.06248 0.06177 1.62218 A10 1.83185 -0.00224 0.00086 -0.02106 -0.01753 1.81432 A11 2.12569 -0.00550 0.00003 -0.00733 -0.01072 2.11497 A12 2.30994 0.00317 -0.00050 0.01094 0.00743 2.31737 A13 1.81931 -0.01429 0.00115 -0.02185 -0.02544 1.79386 A14 2.31534 0.00601 -0.00057 0.00284 -0.00274 2.31261 A15 2.12036 -0.00219 0.00013 -0.01662 -0.01892 2.10144 A16 1.97421 0.00109 -0.00144 0.01125 0.01174 1.98594 A17 2.24955 0.00856 0.00172 0.00146 0.00091 2.25046 A18 1.68468 0.03736 0.00348 0.07456 0.07120 1.75588 A19 2.04228 -0.01451 0.00015 -0.02888 -0.03026 2.01202 A20 1.45850 0.00231 -0.00185 0.01404 0.01219 1.47069 A21 1.71393 -0.01734 -0.00470 -0.01019 -0.01388 1.70006 A22 1.82669 0.00044 0.00083 -0.01894 -0.01796 1.80873 A23 1.97006 -0.00005 0.00229 -0.00792 -0.00601 1.96405 A24 2.19623 -0.01615 -0.00117 -0.03047 -0.03161 2.16463 A25 2.11485 0.01599 -0.00107 0.03725 0.03643 2.15129 A26 1.96776 0.01840 0.00258 0.02508 0.02401 1.99177 A27 2.45189 -0.04961 -0.00504 -0.08122 -0.08547 2.36642 A28 1.85167 0.02653 0.00274 0.04120 0.04123 1.89290 A29 1.98386 0.01029 0.00230 0.00541 0.00742 1.99128 A30 2.42631 -0.02849 -0.00463 -0.03161 -0.03734 2.38897 A31 1.86441 0.01544 0.00253 0.01645 0.01766 1.88207 A32 1.95813 0.00897 0.00256 0.01773 0.01584 1.97398 A33 2.11954 0.01033 -0.00118 0.02203 0.02252 2.14206 A34 2.20285 -0.01999 -0.00131 -0.04210 -0.04120 2.16165 A35 1.98843 -0.01525 -0.00183 -0.00914 -0.00770 1.98073 A36 1.91293 -0.04799 -0.00038 -0.12803 -0.13080 1.78213 A37 1.84241 0.06093 0.00315 0.10295 0.10099 1.94340 A38 1.79855 0.01788 0.00104 0.03603 0.03204 1.83059 A39 1.99540 -0.00817 -0.00163 -0.00261 -0.00600 1.98939 A40 1.92672 -0.01399 -0.00048 -0.01335 -0.00509 1.92163 A41 2.10395 -0.00736 0.00009 -0.03123 -0.03854 2.06541 A42 1.50222 -0.00867 0.00119 -0.02682 -0.02851 1.47371 A43 1.81149 -0.00917 0.00002 -0.00301 -0.01075 1.80074 A44 2.30108 0.00819 -0.00065 -0.00168 0.00479 2.30587 A45 1.89142 0.00008 0.00229 -0.02641 -0.02170 1.86972 A46 1.98087 0.01417 -0.00159 0.06168 0.05897 2.03984 A47 1.96424 -0.00775 -0.00133 -0.03527 -0.03747 1.92678 A48 1.91845 -0.00497 -0.00035 -0.01086 -0.01030 1.90815 A49 1.94368 0.00372 -0.00071 0.02020 0.01706 1.96074 A50 1.76362 -0.00538 0.00156 -0.00619 -0.00384 1.75978 D1 -0.10541 -0.02358 0.00191 -0.06514 -0.06636 -0.17178 D2 2.86845 -0.04724 0.00470 -0.15611 -0.15127 2.71718 D3 -2.93954 0.02019 -0.00334 0.05738 0.04729 -2.89225 D4 0.03432 -0.00347 -0.00056 -0.03360 -0.03762 -0.00330 D5 1.48748 -0.02815 -0.00080 -0.07607 -0.07802 1.40946 D6 -1.82184 -0.05180 0.00198 -0.16704 -0.16293 -1.98477 D7 1.52176 0.00355 -0.00137 0.01337 0.00932 1.53108 D8 -1.78756 -0.02011 0.00142 -0.07761 -0.07559 -1.86315 D9 0.10305 0.02233 -0.00183 0.05958 0.05687 0.15992 D10 2.98703 -0.02118 0.00265 -0.05893 -0.05876 2.92827 D11 -1.18963 -0.01102 -0.00151 0.01503 0.02022 -1.16941 D12 -1.76697 0.00787 -0.00206 0.03733 0.03606 -1.73091 D13 0.57188 -0.03815 0.00284 -0.14255 -0.13706 0.43481 D14 -1.31245 -0.03611 0.00019 -0.10901 -0.10846 -1.42090 D15 2.63753 -0.02346 0.00152 -0.08304 -0.08013 2.55741 D16 2.51583 -0.02043 0.00242 -0.09180 -0.09058 2.42525 D17 0.63150 -0.01840 -0.00024 -0.05826 -0.06197 0.56953 D18 -1.70170 -0.00574 0.00109 -0.03229 -0.03364 -1.73534 D19 -1.64351 -0.01616 0.00108 -0.06946 -0.06721 -1.71072 D20 2.75535 -0.01413 -0.00157 -0.03591 -0.03860 2.71675 D21 0.42214 -0.00147 -0.00024 -0.00995 -0.01027 0.41187 D22 0.06243 0.01359 -0.00117 0.04027 0.04278 0.10521 D23 2.94479 -0.03483 0.00336 -0.12409 -0.12120 2.82360 D24 -2.88597 0.04215 -0.00442 0.14822 0.14522 -2.74075 D25 -0.00360 -0.00626 0.00011 -0.01614 -0.01876 -0.02236 D26 -0.00272 -0.00176 0.00013 -0.00872 -0.01470 -0.01742 D27 2.93238 -0.03253 0.00357 -0.10822 -0.10524 2.82715 D28 -1.49963 -0.02004 0.00099 -0.05624 -0.05999 -1.55961 D29 -2.92142 0.03807 -0.00369 0.12886 0.12110 -2.80032 D30 0.01369 0.00729 -0.00026 0.02936 0.03056 0.04425 D31 1.86486 0.01979 -0.00283 0.08134 0.07581 1.94067 D32 -0.05918 -0.01161 0.00096 -0.02750 -0.02106 -0.08025 D33 -3.02068 0.01254 -0.00215 0.05609 0.05333 -2.96735 D34 1.58789 0.03000 0.00414 0.05878 0.06117 1.64906 D35 0.24175 -0.03226 -0.00295 -0.05623 -0.05557 0.18618 D36 -1.72395 -0.03075 -0.00094 -0.06310 -0.06520 -1.78915 D37 2.52664 -0.01726 -0.00166 -0.03591 -0.03657 2.49007 D38 3.12886 0.01044 0.00015 0.02662 0.02884 -3.12548 D39 -0.20995 -0.02258 0.00357 -0.08792 -0.08309 -0.29303 D40 0.05567 0.01324 -0.00096 0.04393 0.04435 0.10003 D41 3.00005 -0.01977 0.00246 -0.07061 -0.06758 2.93247 D42 -0.01311 -0.00317 0.00032 -0.00799 -0.00747 -0.02058 D43 -3.08096 0.00723 -0.00099 0.02631 0.02732 -3.05364 D44 3.06368 -0.00721 0.00137 -0.02729 -0.02584 3.03784 D45 -0.00418 0.00319 0.00006 0.00701 0.00896 0.00478 D46 -1.97132 0.00672 -0.00300 0.03839 0.03733 -1.93399 D47 2.30734 0.02493 -0.00298 0.08265 0.08160 2.38894 D48 0.23229 0.03198 -0.00405 0.10659 0.10645 0.33874 D49 0.98107 -0.02491 0.00030 -0.07164 -0.07056 0.91052 D50 -1.02345 -0.00670 0.00032 -0.02738 -0.02629 -1.04974 D51 -3.09850 0.00036 -0.00074 -0.00344 -0.00144 -3.09994 D52 -3.11407 0.00463 -0.00055 0.00973 0.01207 -3.10200 D53 -0.05047 -0.00473 0.00084 -0.02310 -0.01989 -0.07036 D54 0.19319 0.02849 -0.00331 0.10048 0.09898 0.29217 D55 -3.02639 0.01913 -0.00192 0.06766 0.06702 -2.95937 D56 -1.95805 -0.00848 0.00206 -0.06837 -0.05834 -2.01639 D57 -0.15625 -0.02096 0.00261 -0.08046 -0.07816 -0.23441 D58 1.98000 -0.01778 0.00268 -0.07225 -0.06789 1.91211 D59 -2.31356 -0.02054 0.00282 -0.06344 -0.06085 -2.37441 D60 1.34200 0.01434 -0.00060 0.01878 0.02521 1.36721 D61 -3.13939 0.00187 -0.00005 0.00669 0.00538 -3.13400 D62 -1.00313 0.00504 0.00002 0.01490 0.01565 -0.98748 D63 0.98649 0.00229 0.00016 0.02371 0.02270 1.00919 D64 -0.69969 -0.04503 -0.00270 -0.07800 -0.07438 -0.77407 D65 -2.82263 -0.01363 -0.00095 -0.02458 -0.02152 -2.84415 D66 1.32251 -0.00733 0.00063 -0.03587 -0.03084 1.29167 D67 1.54094 -0.02215 0.00254 -0.05723 -0.06357 1.47736 D68 -0.03702 -0.00972 0.00062 -0.02065 -0.02437 -0.06139 D69 -2.21086 -0.02421 0.00133 -0.07288 -0.07656 -2.28742 D70 2.13260 -0.01698 0.00004 -0.07026 -0.07525 2.05735 D71 -2.54290 -0.00088 0.00139 0.00763 0.00529 -2.53762 D72 2.16232 0.01155 -0.00052 0.04421 0.04449 2.20682 D73 -0.01152 -0.00295 0.00018 -0.00802 -0.00770 -0.01922 D74 -1.95124 0.00429 -0.00111 -0.00540 -0.00639 -1.95764 D75 -0.52492 0.00709 0.00138 0.04249 0.03858 -0.48633 D76 -2.10287 0.01951 -0.00053 0.07907 0.07779 -2.02508 D77 2.00647 0.00502 0.00017 0.02685 0.02560 2.03206 D78 0.06675 0.01226 -0.00112 0.02947 0.02690 0.09365 Item Value Threshold Converged? Maximum Force 0.194642 0.000450 NO RMS Force 0.035135 0.000300 NO Maximum Displacement 0.507485 0.001800 NO RMS Displacement 0.126119 0.001200 NO Predicted change in Energy=-2.145359D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970551 -0.351632 -0.942463 2 6 0 -1.479474 -0.062313 -0.649221 3 6 0 -1.400049 -0.017805 0.985203 4 6 0 -2.875398 -0.457886 1.423558 5 8 0 -3.797616 -0.725908 0.265958 6 1 0 -0.695451 -0.172633 -1.450516 7 1 0 -0.547356 -0.104763 1.702364 8 8 0 -3.288273 -0.894122 2.573210 9 8 0 -3.477323 -0.739798 -2.110861 10 6 0 -0.101026 1.699984 0.978615 11 6 0 -1.480754 1.573421 1.516792 12 6 0 -1.434595 1.546412 -1.000548 13 6 0 -0.070160 1.701429 -0.377548 14 1 0 -1.424154 1.505183 -2.119712 15 1 0 0.870439 1.705697 -0.952311 16 1 0 0.805600 1.707353 1.603232 17 1 0 -1.538794 1.585796 2.637180 18 6 0 -2.862257 1.749394 0.968863 19 1 0 -3.398826 2.638482 1.388170 20 1 0 -3.482303 0.724075 1.460790 21 6 0 -2.867739 1.683712 -0.557278 22 1 0 -3.445234 2.559732 -0.965954 23 1 0 -3.543217 0.740479 -0.984690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546935 0.000000 3 C 2.508748 1.636958 0.000000 4 C 2.370316 2.530118 1.600776 0.000000 5 O 1.511423 2.579088 2.601356 1.504114 0.000000 6 H 2.337999 1.126470 2.540306 3.618541 3.588290 7 H 3.595543 2.529940 1.117571 2.371120 3.607391 8 O 3.571442 3.787839 2.618222 1.297100 2.368784 9 O 1.331407 2.566473 3.797626 3.596374 2.398343 10 C 4.016696 2.766886 2.153672 3.542813 4.478573 11 C 3.460240 2.714266 1.679612 2.465752 3.495619 12 C 2.442357 1.647253 2.528077 3.459684 3.514448 13 C 3.598119 2.273931 2.565436 3.971900 4.494441 14 H 2.687940 2.149988 3.458406 4.302849 4.037637 15 H 4.357282 2.956318 3.446670 4.935296 5.402557 16 H 4.997929 3.664263 2.867579 4.274376 5.375747 17 H 4.314788 3.676984 2.306471 2.726907 4.008609 18 C 2.842394 2.795097 2.293755 2.253665 2.737900 19 H 3.815240 3.889624 3.348635 3.140498 3.568966 20 H 2.682286 3.013615 2.261051 1.329192 1.905124 21 C 2.074021 2.232564 2.725532 2.917227 2.710841 22 H 2.949901 3.292363 3.825375 3.891079 3.526643 23 H 1.233870 2.239654 3.008096 2.771591 1.943999 6 7 8 9 10 6 H 0.000000 7 H 3.157085 0.000000 8 O 4.840830 2.982295 0.000000 9 O 2.914884 4.850636 4.690424 0.000000 10 C 3.124214 1.995028 4.408023 5.186211 0.000000 11 C 3.531334 1.929241 3.236033 4.743115 1.486373 12 C 1.924557 3.289271 4.707874 3.260719 2.391459 13 C 2.248190 2.795726 5.079381 4.535717 1.356515 14 H 1.947793 4.238982 5.590628 3.042289 3.374648 15 H 2.495665 3.512152 6.040136 5.121106 2.161539 16 H 3.887528 2.263643 4.946546 6.174663 1.100986 17 H 4.529078 2.171363 3.035583 5.631179 2.197966 18 C 3.773941 3.055272 3.121474 4.007379 2.761690 19 H 4.823769 3.969256 3.727712 4.864377 3.453115 20 H 4.128720 3.059288 1.973243 3.860005 3.552172 21 C 2.993782 3.699838 4.077013 2.942553 3.164480 22 H 3.906651 4.755749 4.947669 3.492670 3.962858 23 H 3.026638 4.112162 3.923719 1.861135 4.077241 11 12 13 14 15 11 C 0.000000 12 C 2.517908 0.000000 13 C 2.365309 1.507927 0.000000 14 H 3.637585 1.119972 2.215164 0.000000 15 H 3.412049 2.311035 1.102314 2.582284 0.000000 16 H 2.291904 3.438611 2.165751 4.344305 2.556366 17 H 1.121958 3.639433 3.355420 4.758956 4.324723 18 C 1.496577 2.440902 3.100150 3.415710 4.198314 19 H 2.197703 3.279756 3.882763 4.181978 4.957274 20 H 2.175022 3.305681 3.997178 4.203106 5.072771 21 C 2.497530 1.506400 2.803403 2.134716 3.759057 22 H 3.316025 2.251818 3.531860 2.554994 4.399386 23 H 3.347381 2.257447 3.654337 2.522593 4.518081 16 17 18 19 20 16 H 0.000000 17 H 2.565152 0.000000 18 C 3.722548 2.135790 0.000000 19 H 4.311665 2.475458 1.119912 0.000000 20 H 4.401504 2.429750 1.295271 1.917602 0.000000 21 C 4.261664 3.461249 1.527563 2.231235 2.317583 22 H 5.039529 4.191138 2.177160 2.355898 3.043040 23 H 5.152125 4.224951 2.301735 3.041994 2.446293 21 22 23 21 C 0.000000 22 H 1.126022 0.000000 23 H 1.236382 1.821986 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 -1.242253 1.068289 -0.245871 2 6 0 0.130118 0.863433 -0.929713 3 6 0 0.358549 -0.756709 -0.878826 4 6 0 -1.031975 -1.292194 -0.293863 5 8 0 -2.018389 -0.201028 0.020305 6 1 0 0.609374 1.685002 -1.533264 7 1 0 1.034961 -1.442051 -1.446047 8 8 0 -1.526232 -2.490732 -0.334902 9 8 0 -1.977472 2.177652 -0.283436 10 6 0 2.432293 -0.551468 -0.334984 11 6 0 1.317851 -1.156037 0.440786 12 6 0 1.123721 1.349889 0.290760 13 6 0 2.342242 0.800139 -0.406968 14 1 0 1.011556 2.461106 0.207371 15 1 0 3.033956 1.412375 -1.008462 16 1 0 3.201102 -1.134497 -0.865250 17 1 0 1.375055 -2.272896 0.531034 18 6 0 0.295641 -0.654015 1.411766 19 1 0 0.456468 -1.019600 2.458037 20 1 0 -0.778859 -1.255815 1.010499 21 6 0 0.121406 0.859665 1.302830 22 1 0 0.171794 1.315593 2.331187 23 1 0 -1.024218 1.177691 0.963645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350365 1.0250327 0.7102483 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 481.4814750717 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) = 0.272657283567 A.U. after 16 cycles Convg = 0.4848D-08 -V/T = 1.0058 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 -0.029598963 -0.180287518 -0.074508963 2 6 -0.015290510 0.022489124 0.047234670 3 6 -0.068762416 -0.021184681 -0.010062845 4 6 -0.006126326 -0.129570768 0.041950254 5 8 0.092529293 -0.003111092 -0.005521944 6 1 -0.003498367 -0.053808646 0.019798040 7 1 -0.001306326 -0.059323344 -0.014343994 8 8 0.037058521 0.028473525 -0.102530185 9 8 0.051297154 0.018897703 0.115498884 10 6 0.006523530 0.070599983 -0.026962956 11 6 0.007897485 -0.063337921 0.006346395 12 6 0.014222964 -0.067781070 -0.029109450 13 6 -0.011380100 0.049236329 0.014222020 14 1 0.004791694 0.021255019 -0.004039844 15 1 -0.011510078 0.001711693 -0.004227921 16 1 -0.008705905 0.002248004 0.003021619 17 1 0.004008430 0.005068093 -0.002593577 18 6 -0.025172115 0.046140456 -0.005071856 19 1 0.001209886 -0.003306522 -0.004912816 20 1 -0.009004096 0.104370222 -0.010647054 21 6 -0.013215993 0.111407981 0.040711460 22 1 0.007264914 -0.002467971 -0.001428279 23 1 -0.023232676 0.102281399 0.007178343 ------------------------------------------------------------------- Cartesian Forces: Max 0.180287518 RMS 0.049452106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.126392655 RMS 0.025425974 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.83D-01 DEPred=-2.15D-01 R= 8.54D-01 SS= 1.41D+00 RLast= 7.48D-01 DXNew= 8.4853D-01 2.2454D+00 Trust test= 8.54D-01 RLast= 7.48D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01046 0.01454 0.01557 0.01617 0.01818 Eigenvalues --- 0.01937 0.02067 0.02185 0.02400 0.02492 Eigenvalues --- 0.03036 0.03179 0.03751 0.04212 0.04579 Eigenvalues --- 0.05796 0.06500 0.07402 0.07510 0.08168 Eigenvalues --- 0.09539 0.09743 0.12376 0.13586 0.14104 Eigenvalues --- 0.14542 0.15106 0.15542 0.15615 0.15856 Eigenvalues --- 0.15902 0.16506 0.18130 0.19161 0.21087 Eigenvalues --- 0.22651 0.24922 0.26714 0.28039 0.29882 Eigenvalues --- 0.31008 0.31061 0.31412 0.32063 0.33337 Eigenvalues --- 0.33567 0.33624 0.33687 0.33904 0.34732 Eigenvalues --- 0.34772 0.35162 0.35944 0.40573 0.49251 Eigenvalues --- 0.51661 0.56840 0.67788 0.75480 0.81417 Eigenvalues --- 0.979421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.36702147D-01 EMin= 1.04605591D-02 Quartic linear search produced a step of 0.55593. Iteration 1 RMS(Cart)= 0.09040683 RMS(Int)= 0.00953655 Iteration 2 RMS(Cart)= 0.01001647 RMS(Int)= 0.00291398 Iteration 3 RMS(Cart)= 0.00005517 RMS(Int)= 0.00291342 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00291342 Iteration 1 RMS(Cart)= 0.00074280 RMS(Int)= 0.00023223 Iteration 2 RMS(Cart)= 0.00013861 RMS(Int)= 0.00025127 Iteration 3 RMS(Cart)= 0.00004335 RMS(Int)= 0.00026341 Iteration 4 RMS(Cart)= 0.00001516 RMS(Int)= 0.00026807 Iteration 5 RMS(Cart)= 0.00000534 RMS(Int)= 0.00026976 Iteration 6 RMS(Cart)= 0.00000188 RMS(Int)= 0.00027036 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00027058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92328 -0.01211 -0.05047 -0.03748 -0.08708 2.83620 R2 2.85618 -0.06576 -0.05788 -0.16030 -0.21858 2.63759 R3 2.51600 -0.12639 -0.06550 -0.18335 -0.24885 2.26714 R4 3.91933 0.06030 0.08232 0.08474 0.16028 4.07961 R5 2.33168 0.08547 0.06147 0.13649 0.20002 2.53170 R6 3.09340 -0.03091 -0.02655 -0.06955 -0.09416 2.99924 R7 2.12872 -0.01125 -0.00368 -0.02757 -0.03125 2.09747 R8 3.11286 0.07889 0.00000 0.00000 0.00000 3.11286 R9 3.02503 -0.06933 -0.00542 -0.17180 -0.17589 2.84913 R10 2.11190 -0.00559 -0.00839 -0.01705 -0.02545 2.08646 R11 3.17401 0.06571 0.00000 0.00000 0.00000 3.17401 R12 2.84236 -0.07134 -0.05343 -0.16532 -0.21931 2.62305 R13 2.45116 -0.11225 -0.07499 -0.17488 -0.24987 2.20129 R14 2.51181 0.08928 0.05109 0.12968 0.17695 2.68875 R15 2.80884 0.00566 0.00500 0.01129 0.01631 2.82515 R16 2.56344 -0.02563 0.08137 -0.00662 0.07370 2.63714 R17 2.08056 -0.00544 -0.00293 -0.01335 -0.01628 2.06429 R18 2.12019 -0.00274 0.01013 -0.00219 0.00795 2.12814 R19 2.82812 0.01618 -0.02160 0.03056 0.00977 2.83789 R20 2.84957 -0.02382 0.02263 -0.03205 -0.01029 2.83928 R21 2.11644 0.00330 0.00611 0.00942 0.01553 2.13197 R22 2.84668 0.00623 -0.01235 0.00189 -0.01010 2.83658 R23 2.08307 -0.00761 -0.00287 -0.01823 -0.02110 2.06197 R24 2.11633 -0.00504 -0.01106 -0.01625 -0.02730 2.08903 R25 2.44771 -0.00872 -0.06254 -0.03596 -0.10160 2.34610 R26 2.88668 -0.01958 -0.00297 -0.04134 -0.04465 2.84202 R27 2.12787 -0.00513 -0.00530 -0.01424 -0.01954 2.10834 R28 2.33642 -0.02139 0.00388 -0.03484 -0.02857 2.30786 A1 2.00667 -0.00960 0.02229 -0.02214 0.00051 2.00718 A2 2.19909 0.01289 -0.04130 0.04476 0.00235 2.20144 A3 1.30101 0.00525 0.02148 -0.02602 -0.01095 1.29006 A4 1.86326 -0.00923 -0.00466 -0.03835 -0.04606 1.81720 A5 2.00552 -0.00928 -0.00053 -0.03291 -0.03813 1.96739 A6 1.69275 0.01307 -0.00830 0.04312 0.03561 1.72836 A7 1.56337 0.01056 0.03180 0.01265 0.04459 1.60796 A8 2.05778 -0.00330 0.04143 0.00986 0.05660 2.11438 A9 1.62218 0.01223 0.03434 0.04463 0.08030 1.70248 A10 1.81432 -0.01342 -0.00975 -0.02418 -0.03627 1.77805 A11 2.11497 0.00469 -0.00596 -0.00270 -0.01943 2.09554 A12 2.31737 -0.00104 0.00413 -0.01445 -0.02098 2.29639 A13 1.79386 0.00367 -0.01415 0.00450 -0.01256 1.78131 A14 2.31261 -0.00520 -0.00152 -0.01373 -0.02637 2.28624 A15 2.10144 -0.00917 -0.01052 -0.02466 -0.04358 2.05786 A16 1.98594 0.00392 0.00652 0.01231 0.02107 2.00702 A17 2.25046 -0.00388 0.00051 -0.00458 -0.00680 2.24366 A18 1.75588 -0.02322 0.03958 -0.09133 -0.05476 1.70112 A19 2.01202 -0.00317 -0.01682 -0.01736 -0.03720 1.97482 A20 1.47069 0.01395 0.00678 0.05679 0.06300 1.53369 A21 1.70006 0.02227 -0.00771 0.07540 0.06924 1.76930 A22 1.80873 0.01609 -0.00999 0.03881 0.02972 1.83845 A23 1.96405 0.00784 -0.00334 0.02463 0.01634 1.98039 A24 2.16463 -0.01127 -0.01757 -0.03983 -0.05593 2.10870 A25 2.15129 0.00239 0.02025 0.01068 0.03213 2.18342 A26 1.99177 0.00019 0.01335 0.00038 0.00920 2.00097 A27 2.36642 -0.01264 -0.04752 -0.04748 -0.10258 2.26384 A28 1.89290 0.00636 0.02292 0.02358 0.04158 1.93448 A29 1.99128 0.00086 0.00412 0.00868 0.00937 2.00065 A30 2.38897 -0.01550 -0.02076 -0.07048 -0.09882 2.29014 A31 1.88207 0.00934 0.00982 0.03881 0.04385 1.92592 A32 1.97398 0.00417 0.00881 0.00775 0.01128 1.98525 A33 2.14206 0.00674 0.01252 0.02769 0.04220 2.18426 A34 2.16165 -0.01148 -0.02290 -0.03670 -0.05708 2.10457 A35 1.98073 0.00562 -0.00428 0.01510 0.01252 1.99325 A36 1.78213 0.01427 -0.07272 0.04444 -0.02935 1.75278 A37 1.94340 -0.01546 0.05614 -0.03293 0.01892 1.96232 A38 1.83059 -0.00390 0.01781 -0.01582 0.00078 1.83137 A39 1.98939 0.00969 -0.00334 0.01535 0.01058 1.99997 A40 1.92163 -0.00976 -0.00283 -0.02374 -0.02251 1.89912 A41 2.06541 0.02086 -0.02142 0.06641 0.03828 2.10369 A42 1.47371 -0.01125 -0.01585 -0.06193 -0.07720 1.39651 A43 1.80074 -0.01215 -0.00598 -0.03891 -0.04741 1.75333 A44 2.30587 0.00926 0.00266 0.02757 0.03274 2.33861 A45 1.86972 0.01903 -0.01206 0.06971 0.05347 1.92319 A46 2.03984 -0.01147 0.03278 -0.03292 -0.00097 2.03887 A47 1.92678 -0.00551 -0.02083 -0.05611 -0.07627 1.85050 A48 1.90815 0.00728 -0.00572 0.03489 0.02976 1.93791 A49 1.96074 -0.01063 0.00949 -0.03478 -0.02455 1.93619 A50 1.75978 -0.00108 -0.00214 0.01124 0.00873 1.76850 D1 -0.17178 0.00643 -0.03689 0.06397 0.02625 -0.14552 D2 2.71718 -0.02703 -0.08410 -0.07794 -0.15998 2.55720 D3 -2.89225 0.02595 0.02629 0.10228 0.12431 -2.76794 D4 -0.00330 -0.00751 -0.02091 -0.03963 -0.06192 -0.06522 D5 1.40946 0.02632 -0.04337 0.10693 0.06154 1.47101 D6 -1.98477 -0.00714 -0.09058 -0.03498 -0.12469 -2.10946 D7 1.53108 0.01049 0.00518 0.05103 0.05444 1.58553 D8 -1.86315 -0.02297 -0.04202 -0.09088 -0.13179 -1.99494 D9 0.15992 -0.00110 0.03162 -0.03293 -0.00240 0.15752 D10 2.92827 -0.01281 -0.03267 -0.04771 -0.07859 2.84969 D11 -1.16941 -0.01265 0.01124 -0.02335 -0.00620 -1.17560 D12 -1.73091 0.00543 0.02005 0.00681 0.02689 -1.70402 D13 0.43481 0.03430 -0.07620 0.13676 0.06112 0.49594 D14 -1.42090 0.01677 -0.06029 0.07718 0.01623 -1.40468 D15 2.55741 0.01084 -0.04454 0.04021 -0.00504 2.55237 D16 2.42525 0.02115 -0.05035 0.10281 0.05255 2.47780 D17 0.56953 0.00362 -0.03445 0.04323 0.00765 0.57719 D18 -1.73534 -0.00231 -0.01870 0.00625 -0.01361 -1.74895 D19 -1.71072 0.01738 -0.03736 0.09773 0.06210 -1.64862 D20 2.71675 -0.00014 -0.02146 0.03815 0.01720 2.73395 D21 0.41187 -0.00608 -0.00571 0.00117 -0.00406 0.40781 D22 0.10521 -0.00626 0.02378 -0.05910 -0.03397 0.07124 D23 2.82360 -0.03644 -0.06738 -0.15435 -0.22058 2.60302 D24 -2.74075 0.03206 0.08073 0.10474 0.18429 -2.55647 D25 -0.02236 0.00187 -0.01043 0.00950 -0.00232 -0.02468 D26 -0.01742 0.00506 -0.00817 0.04294 0.03252 0.01511 D27 2.82715 -0.00833 -0.05851 0.00032 -0.05722 2.76993 D28 -1.55961 -0.00095 -0.03335 0.01772 -0.01590 -1.57551 D29 -2.80032 0.02996 0.06732 0.12152 0.18497 -2.61535 D30 0.04425 0.01656 0.01699 0.07890 0.09522 0.13947 D31 1.94067 0.02395 0.04214 0.09630 0.13655 2.07722 D32 -0.08025 -0.00403 -0.01171 -0.01238 -0.02183 -0.10208 D33 -2.96735 0.00779 0.02965 0.02267 0.05027 -2.91708 D34 1.64906 -0.02353 0.03401 -0.08818 -0.05383 1.59523 D35 0.18618 0.01725 -0.03089 0.06480 0.03783 0.22401 D36 -1.78915 0.01035 -0.03625 0.04049 0.00721 -1.78195 D37 2.49007 0.01332 -0.02033 0.05633 0.03561 2.52568 D38 -3.12548 -0.00776 0.01604 -0.03710 -0.02110 3.13660 D39 -0.29303 -0.03482 -0.04619 -0.14176 -0.18588 -0.47892 D40 0.10003 0.00541 0.02466 0.02082 0.04376 0.14379 D41 2.93247 -0.02165 -0.03757 -0.08385 -0.12102 2.81145 D42 -0.02058 0.00494 -0.00415 0.03167 0.02848 0.00790 D43 -3.05364 0.01132 0.01519 0.04657 0.06458 -2.98906 D44 3.03784 -0.00888 -0.01436 -0.02856 -0.04457 2.99327 D45 0.00478 -0.00251 0.00498 -0.01366 -0.00847 -0.00369 D46 -1.93399 0.02241 0.02076 0.09151 0.11250 -1.82149 D47 2.38894 0.01668 0.04536 0.07895 0.12303 2.51197 D48 0.33874 0.02702 0.05918 0.09667 0.15718 0.49592 D49 0.91052 -0.00416 -0.03922 -0.01117 -0.05029 0.86023 D50 -1.04974 -0.00988 -0.01462 -0.02373 -0.03976 -1.08950 D51 -3.09994 0.00046 -0.00080 -0.00602 -0.00561 -3.10555 D52 -3.10200 -0.00322 0.00671 -0.02898 -0.02056 -3.12257 D53 -0.07036 -0.00835 -0.01106 -0.03940 -0.04794 -0.11830 D54 0.29217 0.02645 0.05503 0.09967 0.15425 0.44642 D55 -2.95937 0.02131 0.03726 0.08925 0.12688 -2.83250 D56 -2.01639 -0.01379 -0.03243 -0.07331 -0.10054 -2.11693 D57 -0.23441 -0.03046 -0.04345 -0.13461 -0.17971 -0.41412 D58 1.91211 -0.01354 -0.03774 -0.05542 -0.09378 1.81833 D59 -2.37441 -0.02625 -0.03383 -0.10262 -0.13611 -2.51052 D60 1.36721 0.01522 0.01402 0.05186 0.07101 1.43822 D61 -3.13400 -0.00144 0.00299 -0.00944 -0.00816 3.14102 D62 -0.98748 0.01548 0.00870 0.06974 0.07777 -0.90971 D63 1.00919 0.00277 0.01262 0.02255 0.03544 1.04463 D64 -0.77407 0.01114 -0.04135 0.03664 -0.00005 -0.77412 D65 -2.84415 0.00045 -0.01196 0.00745 -0.00201 -2.84616 D66 1.29167 -0.00339 -0.01714 0.01184 -0.00278 1.28890 D67 1.47736 -0.00857 -0.03534 -0.03237 -0.07250 1.40487 D68 -0.06139 0.00285 -0.01355 0.02998 0.01575 -0.04564 D69 -2.28742 -0.00055 -0.04256 0.00073 -0.04510 -2.33252 D70 2.05735 0.00225 -0.04184 -0.01433 -0.05911 1.99824 D71 -2.53762 -0.00615 0.00294 -0.02748 -0.02660 -2.56422 D72 2.20682 0.00528 0.02474 0.03486 0.06165 2.26847 D73 -0.01922 0.00188 -0.00428 0.00561 0.00080 -0.01842 D74 -1.95764 0.00467 -0.00355 -0.00944 -0.01321 -1.97084 D75 -0.48633 -0.01161 0.02145 -0.05412 -0.03448 -0.52081 D76 -2.02508 -0.00018 0.04325 0.00823 0.05377 -1.97131 D77 2.03206 -0.00358 0.01423 -0.02102 -0.00708 2.02499 D78 0.09365 -0.00079 0.01496 -0.03608 -0.02109 0.07256 Item Value Threshold Converged? Maximum Force 0.126393 0.000450 NO RMS Force 0.024043 0.000300 NO Maximum Displacement 0.463132 0.001800 NO RMS Displacement 0.095760 0.001200 NO Predicted change in Energy=-2.113029D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935848 -0.372748 -0.866551 2 6 0 -1.497330 -0.060940 -0.573284 3 6 0 -1.478615 -0.067908 1.013722 4 6 0 -2.889301 -0.485396 1.343596 5 8 0 -3.699345 -0.734813 0.244355 6 1 0 -0.712581 -0.302310 -1.320184 7 1 0 -0.680043 -0.336165 1.727424 8 8 0 -3.295296 -0.957400 2.328131 9 8 0 -3.367573 -0.821812 -1.891873 10 6 0 -0.120279 1.782040 0.957600 11 6 0 -1.471806 1.526062 1.543169 12 6 0 -1.454710 1.514431 -1.052690 13 6 0 -0.107924 1.770454 -0.437811 14 1 0 -1.458322 1.482698 -2.180429 15 1 0 0.789116 1.799941 -1.058337 16 1 0 0.767291 1.818723 1.593331 17 1 0 -1.503560 1.525987 2.668884 18 6 0 -2.832947 1.798925 0.970383 19 1 0 -3.341967 2.676403 1.409683 20 1 0 -3.458942 0.817152 1.401179 21 6 0 -2.841681 1.758082 -0.532970 22 1 0 -3.390506 2.633374 -0.954164 23 1 0 -3.522341 0.829509 -0.940333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500855 0.000000 3 C 2.398308 1.587131 0.000000 4 C 2.213506 2.406694 1.507697 0.000000 5 O 1.395755 2.443667 2.443017 1.388060 0.000000 6 H 2.270167 1.109932 2.467563 3.444903 3.399353 7 H 3.437834 2.457024 1.104106 2.247313 3.387418 8 O 3.267570 3.529098 2.412302 1.164873 2.134227 9 O 1.199720 2.411517 3.546691 3.287884 2.163588 10 C 3.987239 2.763413 2.295764 3.599687 4.433169 11 C 3.399360 2.645487 1.679613 2.468823 3.429344 12 C 2.406214 1.647253 2.602772 3.435047 3.432173 13 C 3.574113 2.302782 2.713911 3.999791 4.431706 14 H 2.711464 2.228734 3.550688 4.282505 3.977325 15 H 4.316563 2.987639 3.595120 4.952050 5.316791 16 H 4.956491 3.654567 2.989885 4.329203 5.318939 17 H 4.260980 3.609714 2.297975 2.778908 3.976308 18 C 2.846240 2.761500 2.306764 2.315295 2.774453 19 H 3.826683 3.850700 3.340675 3.194722 3.622444 20 H 2.613827 2.918471 2.203441 1.422828 1.950546 21 C 2.158838 2.262243 2.753987 2.925229 2.748517 22 H 3.041572 3.314893 3.850302 3.906102 3.588385 23 H 1.339716 2.242386 2.966564 2.710359 1.970258 6 7 8 9 10 6 H 0.000000 7 H 3.047970 0.000000 8 O 4.517716 2.754329 0.000000 9 O 2.765085 4.534091 4.222800 0.000000 10 C 3.143825 2.322231 4.411760 5.044251 0.000000 11 C 3.481114 2.031926 3.179444 4.572303 1.495005 12 C 1.980621 3.428389 4.574676 3.133896 2.427671 13 C 2.332497 3.074639 5.025034 4.411287 1.395514 14 H 2.117169 4.380102 5.445701 3.006538 3.424499 15 H 2.596751 3.805502 5.979425 4.984620 2.211634 16 H 3.895814 2.599288 4.975078 6.017987 1.092373 17 H 4.458810 2.243243 3.081176 5.457766 2.215293 18 C 3.762690 3.125174 3.107182 3.917473 2.712750 19 H 4.820641 4.032662 3.748367 4.810243 3.373950 20 H 4.025110 3.026360 2.008745 3.679503 3.503490 21 C 3.065614 3.764031 3.970581 2.962943 3.102967 22 H 3.990425 4.832772 4.865818 3.580242 3.882525 23 H 3.052876 4.068707 3.731950 1.912130 4.010423 11 12 13 14 15 11 C 0.000000 12 C 2.595941 0.000000 13 C 2.417475 1.502483 0.000000 14 H 3.723874 1.128191 2.223307 0.000000 15 H 3.457544 2.261925 1.091148 2.531938 0.000000 16 H 2.258699 3.468617 2.212209 4.394033 2.651824 17 H 1.126163 3.721913 3.414546 4.849717 4.384472 18 C 1.501747 2.464406 3.067502 3.452131 4.151511 19 H 2.199683 3.312884 3.833147 4.226340 4.891335 20 H 2.114574 3.244167 3.939542 4.156122 5.006106 21 C 2.498148 1.501054 2.735441 2.168787 3.668849 22 H 3.338296 2.238090 3.433161 2.561467 4.263180 23 H 3.295096 2.181018 3.577170 2.494928 4.420896 16 17 18 19 20 16 H 0.000000 17 H 2.529679 0.000000 18 C 3.653788 2.174091 0.000000 19 H 4.201825 2.507744 1.105465 0.000000 20 H 4.347541 2.435784 1.241505 1.862947 0.000000 21 C 4.189214 3.477975 1.503933 2.206242 2.237699 22 H 4.943749 4.232416 2.170497 2.364737 2.975061 23 H 5.079265 4.193686 2.250748 2.994349 2.342403 21 22 23 21 C 0.000000 22 H 1.115683 0.000000 23 H 1.221265 1.808729 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 -1.159828 1.081968 -0.197012 2 6 0 0.127009 0.778711 -0.907398 3 6 0 0.153554 -0.807805 -0.872044 4 6 0 -1.175762 -1.131094 -0.238362 5 8 0 -1.959429 -0.029177 0.075254 6 1 0 0.546470 1.506373 -1.633008 7 1 0 0.581327 -1.540904 -1.578178 8 8 0 -1.781947 -2.124499 -0.289503 9 8 0 -1.791793 2.098281 -0.281022 10 6 0 2.396133 -0.711309 -0.390319 11 6 0 1.220928 -1.285773 0.333508 12 6 0 1.197964 1.307874 0.226834 13 6 0 2.382622 0.682698 -0.453751 14 1 0 1.162037 2.433949 0.167849 15 1 0 3.067056 1.291196 -1.046948 16 1 0 3.091823 -1.357929 -0.929927 17 1 0 1.209271 -2.410352 0.392072 18 6 0 0.376548 -0.685457 1.420653 19 1 0 0.581836 -1.089128 2.429098 20 1 0 -0.738230 -1.138765 1.115501 21 6 0 0.326688 0.815781 1.345711 22 1 0 0.491426 1.272562 2.350181 23 1 0 -0.802809 1.202593 1.088612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3489950 1.0269410 0.7494477 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 488.7168757833 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) = 0.126246527982 A.U. after 14 cycles Convg = 0.3277D-08 -V/T = 1.0026 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 0.045529581 -0.112089467 0.019266223 2 6 0.020619651 0.033388732 0.029413347 3 6 0.008101406 0.028526812 -0.018920424 4 6 0.077634994 -0.042819918 -0.084615659 5 8 -0.008075806 -0.015713341 -0.011052522 6 1 0.001275734 -0.042088711 0.016044345 7 1 0.004353014 -0.036116528 -0.015121959 8 8 -0.058680508 -0.071346699 0.161500864 9 8 -0.036182567 -0.043980648 -0.097449518 10 6 -0.016643028 0.032485250 -0.062666947 11 6 0.021675524 -0.053589704 -0.009639571 12 6 0.024097569 -0.049722020 -0.001780689 13 6 -0.022276016 0.035102118 0.060617126 14 1 0.003428340 0.011269148 0.006108078 15 1 -0.002358280 0.003271756 -0.000876903 16 1 -0.002568629 0.003294493 0.000063934 17 1 0.002906016 0.005195825 -0.007799730 18 6 -0.018884890 0.030058110 0.011350612 19 1 -0.000506909 0.006850687 -0.001552988 20 1 -0.013435150 0.095941644 -0.005846903 21 6 -0.018436247 0.082220787 0.007912463 22 1 0.005472024 0.004315807 -0.001641737 23 1 -0.017045824 0.095545866 0.006688558 ------------------------------------------------------------------- Cartesian Forces: Max 0.161500864 RMS 0.043412486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.185859909 RMS 0.024153191 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= -1.46D-01 DEPred=-2.11D-01 R= 6.93D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0043D+00 Trust test= 6.93D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01268 0.01534 0.01648 0.01771 0.02042 Eigenvalues --- 0.02078 0.02163 0.02270 0.02434 0.02569 Eigenvalues --- 0.03050 0.03200 0.03772 0.04299 0.05041 Eigenvalues --- 0.05925 0.06451 0.07421 0.07694 0.08355 Eigenvalues --- 0.09337 0.09612 0.11336 0.11670 0.13033 Eigenvalues --- 0.13316 0.14868 0.14941 0.15659 0.15748 Eigenvalues --- 0.15829 0.17208 0.17846 0.19010 0.20237 Eigenvalues --- 0.21028 0.24818 0.26345 0.29544 0.29940 Eigenvalues --- 0.30985 0.31025 0.31385 0.31976 0.33241 Eigenvalues --- 0.33568 0.33600 0.33687 0.33742 0.34731 Eigenvalues --- 0.34793 0.35103 0.40477 0.45687 0.46951 Eigenvalues --- 0.51307 0.56159 0.68868 0.79489 0.95412 Eigenvalues --- 1.191951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27811930D-01 EMin= 1.26770791D-02 Quartic linear search produced a step of 0.00856. Iteration 1 RMS(Cart)= 0.05307750 RMS(Int)= 0.00295711 Iteration 2 RMS(Cart)= 0.00374090 RMS(Int)= 0.00119845 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00119841 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119841 Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83620 0.03128 -0.00075 0.03621 0.03562 2.87183 R2 2.63759 0.02843 -0.00187 0.01532 0.01349 2.65108 R3 2.26714 0.11277 -0.00213 0.06518 0.06305 2.33019 R4 4.07961 0.06553 0.00137 0.15521 0.15670 4.23631 R5 2.53170 0.07863 0.00171 0.14061 0.14297 2.67467 R6 2.99924 -0.01006 -0.00081 0.00301 0.00291 3.00216 R7 2.09747 -0.00074 -0.00027 -0.00720 -0.00746 2.09000 R8 3.11286 0.04626 0.00000 0.00000 0.00000 3.11286 R9 2.84913 0.02427 -0.00151 0.01237 0.01094 2.86007 R10 2.08646 0.00215 -0.00022 -0.00141 -0.00163 2.08483 R11 3.17401 0.03282 0.00000 0.00000 0.00000 3.17400 R12 2.62305 0.03855 -0.00188 0.02998 0.02814 2.65119 R13 2.20129 0.18586 -0.00214 0.11697 0.11483 2.31612 R14 2.68875 0.08784 0.00152 0.15898 0.16069 2.84945 R15 2.82515 -0.01543 0.00014 -0.00654 -0.00601 2.81914 R16 2.63714 -0.07442 0.00063 -0.08792 -0.08653 2.55061 R17 2.06429 -0.00194 -0.00014 -0.00608 -0.00622 2.05806 R18 2.12814 -0.00788 0.00007 -0.01107 -0.01101 2.11713 R19 2.83789 0.00729 0.00008 0.01390 0.01380 2.85169 R20 2.83928 -0.02200 -0.00009 -0.01838 -0.01821 2.82107 R21 2.13197 -0.00643 0.00013 -0.00788 -0.00775 2.12422 R22 2.83658 0.00701 -0.00009 0.01042 0.00992 2.84650 R23 2.06197 -0.00135 -0.00018 -0.00611 -0.00629 2.05568 R24 2.08903 0.00505 -0.00023 0.00333 0.00310 2.09213 R25 2.34610 -0.00831 -0.00087 -0.02840 -0.02938 2.31672 R26 2.84202 0.00900 -0.00038 0.01426 0.01236 2.85438 R27 2.10834 0.00131 -0.00017 -0.00171 -0.00188 2.10646 R28 2.30786 -0.01736 -0.00024 -0.02925 -0.03025 2.27761 A1 2.00718 -0.01321 0.00000 -0.02793 -0.02789 1.97929 A2 2.20144 0.00593 0.00002 0.01378 0.01368 2.21513 A3 1.29006 0.00084 -0.00009 -0.01433 -0.01490 1.27517 A4 1.81720 -0.01479 -0.00039 -0.05667 -0.05597 1.76122 A5 1.96739 0.00606 -0.00033 0.01346 0.01301 1.98040 A6 1.72836 -0.00227 0.00030 -0.01326 -0.01282 1.71554 A7 1.60796 0.00534 0.00038 0.01480 0.01389 1.62185 A8 2.11438 -0.00041 0.00048 0.01790 0.01863 2.13301 A9 1.70248 0.01273 0.00069 0.04620 0.04614 1.74862 A10 1.77805 0.00938 -0.00031 0.00698 0.00632 1.78437 A11 2.09554 -0.00554 -0.00017 -0.02284 -0.02757 2.06797 A12 2.29639 -0.01161 -0.00018 -0.04464 -0.04847 2.24792 A13 1.78131 0.01322 -0.00011 0.02134 0.02110 1.80240 A14 2.28624 -0.01312 -0.00023 -0.05461 -0.05816 2.22808 A15 2.05786 -0.00843 -0.00037 -0.03671 -0.04131 2.01655 A16 2.00702 -0.01573 0.00018 -0.03211 -0.03184 1.97518 A17 2.24366 0.00198 -0.00006 0.00515 0.00499 2.24865 A18 1.70112 -0.01487 -0.00047 -0.03043 -0.03110 1.67002 A19 1.97482 0.01403 -0.00032 0.02758 0.02716 2.00198 A20 1.53369 -0.00232 0.00054 -0.00374 -0.00325 1.53045 A21 1.76930 0.01550 0.00059 0.03059 0.03084 1.80014 A22 1.83845 0.00695 0.00025 0.03499 0.03530 1.87375 A23 1.98039 0.01315 0.00014 0.02534 0.02359 2.00398 A24 2.10870 -0.00719 -0.00048 -0.02800 -0.02758 2.08112 A25 2.18342 -0.00655 0.00028 -0.00076 0.00008 2.18349 A26 2.00097 -0.00128 0.00008 -0.00251 -0.00423 1.99674 A27 2.26384 -0.01076 -0.00088 -0.07186 -0.07801 2.18583 A28 1.93448 0.00364 0.00036 0.02154 0.01839 1.95287 A29 2.00065 0.00085 0.00008 0.00068 -0.00105 1.99960 A30 2.29014 -0.01424 -0.00085 -0.07445 -0.08060 2.20954 A31 1.92592 0.00607 0.00038 0.02707 0.02422 1.95014 A32 1.98525 0.01187 0.00010 0.02521 0.02335 2.00860 A33 2.18426 -0.00509 0.00036 0.00262 0.00372 2.18798 A34 2.10457 -0.00730 -0.00049 -0.03034 -0.02993 2.07464 A35 1.99325 0.00853 0.00011 0.01861 0.01918 2.01244 A36 1.75278 -0.00337 -0.00025 -0.04208 -0.04091 1.71187 A37 1.96232 -0.01407 0.00016 -0.00757 -0.00900 1.95332 A38 1.83137 -0.00530 0.00001 -0.00126 -0.00119 1.83018 A39 1.99997 0.00319 0.00009 0.00623 0.00632 2.00629 A40 1.89912 0.01148 -0.00019 0.02082 0.02021 1.91933 A41 2.10369 0.00958 0.00033 0.01738 0.01769 2.12139 A42 1.39651 -0.00792 -0.00066 -0.03911 -0.03868 1.35783 A43 1.75333 0.00113 -0.00041 -0.00219 -0.00224 1.75109 A44 2.33861 0.00351 0.00028 0.00456 0.00432 2.34293 A45 1.92319 -0.00065 0.00046 0.01145 0.01036 1.93355 A46 2.03887 0.00082 -0.00001 0.01093 0.01091 2.04978 A47 1.85050 -0.00299 -0.00065 -0.04096 -0.04132 1.80918 A48 1.93791 0.00097 0.00025 0.00736 0.00755 1.94546 A49 1.93619 0.00503 -0.00021 -0.00148 -0.00115 1.93504 A50 1.76850 -0.00308 0.00007 0.00877 0.00922 1.77772 D1 -0.14552 0.00298 0.00022 0.01601 0.01588 -0.12965 D2 2.55720 -0.01376 -0.00137 -0.10363 -0.10551 2.45169 D3 -2.76794 0.00467 0.00106 0.01516 0.01639 -2.75155 D4 -0.06522 -0.01208 -0.00053 -0.10448 -0.10499 -0.17021 D5 1.47101 0.00432 0.00053 0.00192 0.00262 1.47363 D6 -2.10946 -0.01243 -0.00107 -0.11772 -0.11876 -2.22822 D7 1.58553 -0.00282 0.00047 -0.00524 -0.00385 1.58168 D8 -1.99494 -0.01957 -0.00113 -0.12488 -0.12523 -2.12017 D9 0.15752 -0.00488 -0.00002 -0.02258 -0.02236 0.13516 D10 2.84969 -0.00544 -0.00067 -0.01973 -0.02058 2.82910 D11 -1.17560 -0.00414 -0.00005 0.00051 0.00063 -1.17497 D12 -1.70402 0.01135 0.00023 0.03837 0.03771 -1.66631 D13 0.49594 0.00944 0.00052 0.00304 0.00251 0.49844 D14 -1.40468 0.01131 0.00014 -0.00368 -0.00357 -1.40825 D15 2.55237 0.00379 -0.00004 -0.01903 -0.01906 2.53331 D16 2.47780 -0.00373 0.00045 -0.02348 -0.02391 2.45389 D17 0.57719 -0.00185 0.00007 -0.03021 -0.02998 0.54720 D18 -1.74895 -0.00938 -0.00012 -0.04556 -0.04548 -1.79443 D19 -1.64862 0.00208 0.00053 -0.00628 -0.00640 -1.65502 D20 2.73395 0.00395 0.00015 -0.01300 -0.01248 2.72147 D21 0.40781 -0.00357 -0.00003 -0.02835 -0.02797 0.37984 D22 0.07124 0.00055 -0.00029 0.00062 0.00033 0.07156 D23 2.60302 -0.01419 -0.00189 -0.12552 -0.12528 2.47774 D24 -2.55647 0.01669 0.00158 0.12961 0.12904 -2.42742 D25 -0.02468 0.00194 -0.00002 0.00347 0.00343 -0.02125 D26 0.01511 -0.00286 0.00028 -0.01461 -0.01392 0.00119 D27 2.76993 0.00047 -0.00049 -0.00790 -0.00838 2.76154 D28 -1.57551 0.00890 -0.00014 0.00833 0.00740 -1.56811 D29 -2.61535 0.01287 0.00158 0.10237 0.10432 -2.51103 D30 0.13947 0.01620 0.00082 0.10908 0.10985 0.24932 D31 2.07722 0.02463 0.00117 0.12530 0.12563 2.20285 D32 -0.10208 0.00389 -0.00019 0.02113 0.02072 -0.08136 D33 -2.91708 0.00262 0.00043 0.01815 0.01882 -2.89826 D34 1.59523 -0.01394 -0.00046 -0.01489 -0.01511 1.58012 D35 0.22401 -0.00107 0.00032 -0.01050 -0.00941 0.21460 D36 -1.78195 0.01539 0.00006 0.02297 0.02327 -1.75867 D37 2.52568 0.00082 0.00030 -0.00583 -0.00552 2.52015 D38 3.13660 -0.00062 -0.00018 0.01010 0.00783 -3.13875 D39 -0.47892 -0.02168 -0.00159 -0.12223 -0.12446 -0.60337 D40 0.14379 0.00392 0.00037 0.03351 0.03243 0.17622 D41 2.81145 -0.01715 -0.00104 -0.09882 -0.09986 2.71159 D42 0.00790 -0.00045 0.00024 0.00493 0.00487 0.01277 D43 -2.98906 0.00414 0.00055 0.02709 0.02858 -2.96048 D44 2.99327 -0.00517 -0.00038 -0.02222 -0.02396 2.96931 D45 -0.00369 -0.00057 -0.00007 -0.00005 -0.00024 -0.00393 D46 -1.82149 0.01750 0.00096 0.08824 0.08863 -1.73285 D47 2.51197 0.02231 0.00105 0.10612 0.10605 2.61802 D48 0.49592 0.01654 0.00135 0.10807 0.10795 0.60388 D49 0.86023 -0.00381 -0.00043 -0.04418 -0.04489 0.81534 D50 -1.08950 0.00100 -0.00034 -0.02630 -0.02747 -1.11697 D51 -3.10555 -0.00477 -0.00005 -0.02434 -0.02557 -3.13111 D52 -3.12257 -0.00052 -0.00018 -0.01453 -0.01270 -3.13527 D53 -0.11830 -0.00478 -0.00041 -0.03283 -0.03205 -0.15034 D54 0.44642 0.01988 0.00132 0.11932 0.12101 0.56743 D55 -2.83250 0.01562 0.00109 0.10102 0.10167 -2.73083 D56 -2.11693 -0.01425 -0.00086 -0.10057 -0.10080 -2.21773 D57 -0.41412 -0.01570 -0.00154 -0.11799 -0.11840 -0.53253 D58 1.81833 -0.01424 -0.00080 -0.08758 -0.08793 1.73040 D59 -2.51052 -0.01960 -0.00117 -0.09822 -0.09843 -2.60896 D60 1.43822 0.00622 0.00061 0.03267 0.03365 1.47187 D61 3.14102 0.00477 -0.00007 0.01525 0.01605 -3.12611 D62 -0.90971 0.00623 0.00067 0.04566 0.04652 -0.86318 D63 1.04463 0.00088 0.00030 0.03501 0.03602 1.08064 D64 -0.77412 0.00954 0.00000 0.01197 0.01303 -0.76109 D65 -2.84616 0.00346 -0.00002 0.00908 0.00867 -2.83749 D66 1.28890 -0.00345 -0.00002 -0.00882 -0.00936 1.27954 D67 1.40487 -0.00846 -0.00062 -0.03612 -0.03566 1.36921 D68 -0.04564 -0.00025 0.00013 0.00505 0.00537 -0.04027 D69 -2.33252 -0.00161 -0.00039 -0.02526 -0.02489 -2.35741 D70 1.99824 -0.00128 -0.00051 -0.03922 -0.03976 1.95848 D71 -2.56422 -0.00685 -0.00023 -0.01015 -0.01005 -2.57426 D72 2.26847 0.00136 0.00053 0.03102 0.03098 2.29945 D73 -0.01842 0.00000 0.00001 0.00071 0.00072 -0.01769 D74 -1.97084 0.00033 -0.00011 -0.01325 -0.01415 -1.98499 D75 -0.52081 -0.00366 -0.00030 0.00643 0.00671 -0.51410 D76 -1.97131 0.00455 0.00046 0.04760 0.04773 -1.92358 D77 2.02499 0.00319 -0.00006 0.01729 0.01748 2.04246 D78 0.07256 0.00352 -0.00018 0.00333 0.00261 0.07517 Item Value Threshold Converged? Maximum Force 0.185860 0.000450 NO RMS Force 0.023813 0.000300 NO Maximum Displacement 0.277570 0.001800 NO RMS Displacement 0.055239 0.001200 NO Predicted change in Energy=-9.038414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949138 -0.405671 -0.889891 2 6 0 -1.494721 -0.091189 -0.581221 3 6 0 -1.478117 -0.100006 1.007340 4 6 0 -2.887604 -0.517734 1.367188 5 8 0 -3.698363 -0.748165 0.245654 6 1 0 -0.717805 -0.445109 -1.284314 7 1 0 -0.684415 -0.483048 1.671016 8 8 0 -3.299230 -1.016969 2.408109 9 8 0 -3.398682 -0.879088 -1.935973 10 6 0 -0.159994 1.841974 0.935734 11 6 0 -1.473760 1.489984 1.548642 12 6 0 -1.443554 1.484101 -1.060062 13 6 0 -0.143052 1.830032 -0.413831 14 1 0 -1.418039 1.470440 -2.183780 15 1 0 0.748630 1.900759 -1.032904 16 1 0 0.720052 1.920653 1.572464 17 1 0 -1.480765 1.504840 2.668861 18 6 0 -2.824433 1.838420 0.972876 19 1 0 -3.314133 2.725764 1.418406 20 1 0 -3.451061 0.880203 1.411204 21 6 0 -2.819417 1.804368 -0.537207 22 1 0 -3.338506 2.692265 -0.966993 23 1 0 -3.498400 0.897464 -0.948488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519705 0.000000 3 C 2.420087 1.588672 0.000000 4 C 2.260697 2.432768 1.513486 0.000000 5 O 1.402891 2.443640 2.435112 1.402949 0.000000 6 H 2.266267 1.105983 2.439027 3.426917 3.363981 7 H 3.419532 2.425431 1.103245 2.224310 3.344522 8 O 3.372396 3.612397 2.473747 1.225638 2.215350 9 O 1.233085 2.466010 3.599810 3.361941 2.206002 10 C 4.020465 2.796385 2.348162 3.632387 4.439041 11 C 3.422966 2.652709 1.679611 2.462278 3.414080 12 C 2.422185 1.647254 2.604753 3.461815 3.431044 13 C 3.619270 2.355020 2.743569 4.026983 4.440974 14 H 2.745579 2.238920 3.557128 4.326873 4.003028 15 H 4.360454 3.033892 3.622714 4.983146 5.331721 16 H 4.993789 3.686609 3.038811 4.359249 5.329672 17 H 4.297777 3.620848 2.310019 2.786459 3.983178 18 C 2.919143 2.811893 2.360349 2.389756 2.825424 19 H 3.907345 3.904356 3.394834 3.271823 3.686619 20 H 2.683364 2.956455 2.239737 1.507863 2.017733 21 C 2.241760 2.312984 2.794880 3.003919 2.810843 22 H 3.123261 3.360950 3.893047 3.994472 3.665592 23 H 1.415375 2.264300 2.983581 2.781764 2.043050 6 7 8 9 10 6 H 0.000000 7 H 2.955762 0.000000 8 O 4.541450 2.768689 0.000000 9 O 2.792866 4.531496 4.347407 0.000000 10 C 3.235818 2.494271 4.494024 5.112727 0.000000 11 C 3.513075 2.128590 3.218048 4.632534 1.491823 12 C 2.073367 3.450326 4.661233 3.189735 2.399751 13 C 2.502868 3.160696 5.101982 4.500596 1.349725 14 H 2.229057 4.383352 5.550813 3.082959 3.384093 15 H 2.777901 3.879089 6.061260 5.073783 2.169007 16 H 3.978121 2.785681 5.048025 6.091933 1.089080 17 H 4.473478 2.362534 3.119989 5.528654 2.204954 18 C 3.840220 3.233619 3.230878 4.021941 2.664700 19 H 4.909180 4.156405 3.871406 4.924831 3.310989 20 H 4.061152 3.095204 2.148519 3.781725 3.461531 21 C 3.167821 3.829720 4.106708 3.081076 3.040313 22 H 4.100229 4.907739 5.015105 3.700960 3.800829 23 H 3.105961 4.084865 3.869298 2.034996 3.948082 11 12 13 14 15 11 C 0.000000 12 C 2.608886 0.000000 13 C 2.395353 1.492845 0.000000 14 H 3.732890 1.124091 2.210796 0.000000 15 H 3.431055 2.231594 1.087819 2.490812 0.000000 16 H 2.235812 3.435398 2.167609 4.345515 2.605601 17 H 1.120339 3.729166 3.376125 4.853169 4.339357 18 C 1.509050 2.482983 3.018746 3.475317 4.098026 19 H 2.220605 3.344188 3.770302 4.259901 4.816181 20 H 2.073750 3.240668 3.895619 4.171986 4.965139 21 C 2.502079 1.506302 2.679330 2.187823 3.603605 22 H 3.354278 2.249258 3.355646 2.581011 4.163593 23 H 3.268930 2.139856 3.523336 2.486393 4.364744 16 17 18 19 20 16 H 0.000000 17 H 2.493709 0.000000 18 C 3.595782 2.189312 0.000000 19 H 4.116623 2.532890 1.107106 0.000000 20 H 4.301944 2.419491 1.225958 1.850647 0.000000 21 C 4.122145 3.487202 1.510475 2.217687 2.247078 22 H 4.849342 4.252131 2.180920 2.385759 2.991999 23 H 5.019706 4.186284 2.243048 2.996468 2.360230 21 22 23 21 C 0.000000 22 H 1.114688 0.000000 23 H 1.205257 1.802004 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 -1.176505 1.118922 -0.173649 2 6 0 0.095653 0.783830 -0.934457 3 6 0 0.103285 -0.804329 -0.894802 4 6 0 -1.206609 -1.141186 -0.215578 5 8 0 -1.954680 -0.007032 0.134210 6 1 0 0.415233 1.458168 -1.750751 7 1 0 0.416428 -1.497055 -1.694316 8 8 0 -1.847725 -2.184952 -0.256940 9 8 0 -1.829541 2.162402 -0.245711 10 6 0 2.395875 -0.712218 -0.395390 11 6 0 1.200936 -1.302507 0.274845 12 6 0 1.216102 1.303601 0.155442 13 6 0 2.398552 0.635733 -0.464519 14 1 0 1.224054 2.425599 0.087341 15 1 0 3.093666 1.234786 -1.048731 16 1 0 3.089317 -1.367650 -0.920407 17 1 0 1.207236 -2.421422 0.330959 18 6 0 0.459880 -0.685122 1.435408 19 1 0 0.715468 -1.094614 2.431738 20 1 0 -0.653671 -1.133878 1.187225 21 6 0 0.438526 0.822932 1.352638 22 1 0 0.672258 1.288908 2.337913 23 1 0 -0.678598 1.225876 1.146933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107458 1.0041911 0.7290685 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 484.6593395902 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) = 0.296571324954E-01 A.U. after 13 cycles Convg = 0.8631D-08 -V/T = 1.0006 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 0.023346976 -0.116661672 -0.017728459 2 6 0.001400538 0.040132777 0.024167545 3 6 -0.002996073 0.034006532 -0.011058646 4 6 0.021405956 -0.080458630 0.002385206 5 8 0.001672470 -0.007497003 0.003860942 6 1 -0.000107054 -0.028816403 0.015369027 7 1 0.003279292 -0.022072579 -0.014540378 8 8 -0.007739197 -0.000263294 0.012695600 9 8 -0.007119679 -0.001657779 -0.012895575 10 6 -0.014800004 0.018614017 -0.008153670 11 6 0.018780869 -0.046490409 -0.016705951 12 6 0.015397839 -0.046510349 0.003203259 13 6 -0.017462786 0.021426464 0.007584681 14 1 0.001492417 0.008214299 0.005151578 15 1 0.002434917 0.004771367 -0.003335985 16 1 0.001627428 0.004776411 0.002985061 17 1 0.001292132 0.002040122 -0.005438600 18 6 -0.012242680 0.008285799 0.012150846 19 1 0.002352810 0.006006580 -0.002553384 20 1 -0.011643450 0.072434743 -0.008504338 21 6 -0.014520778 0.054950648 0.005910974 22 1 0.006901273 0.004614842 -0.000950658 23 1 -0.012753211 0.070153518 0.006400925 ------------------------------------------------------------------- Cartesian Forces: Max 0.116661672 RMS 0.026477897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060832908 RMS 0.010469275 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= -9.66D-02 DEPred=-9.04D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.4000D+00 1.9438D+00 Trust test= 1.07D+00 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01598 0.01729 0.01962 0.02076 Eigenvalues --- 0.02189 0.02263 0.02407 0.02538 0.02675 Eigenvalues --- 0.03119 0.03239 0.03772 0.04367 0.04969 Eigenvalues --- 0.05844 0.06699 0.07474 0.07766 0.08367 Eigenvalues --- 0.08461 0.09553 0.10198 0.10492 0.12386 Eigenvalues --- 0.12915 0.14009 0.14314 0.15353 0.15693 Eigenvalues --- 0.15895 0.16675 0.17332 0.18921 0.19627 Eigenvalues --- 0.20610 0.24561 0.26285 0.29191 0.29733 Eigenvalues --- 0.30944 0.31018 0.31080 0.31792 0.33156 Eigenvalues --- 0.33554 0.33573 0.33687 0.33702 0.34728 Eigenvalues --- 0.34785 0.35060 0.40781 0.44157 0.47172 Eigenvalues --- 0.50878 0.55668 0.68335 0.77531 0.94957 Eigenvalues --- 1.273411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.95744049D-02 EMin= 1.28676137D-02 Quartic linear search produced a step of 1.32661. Iteration 1 RMS(Cart)= 0.10513755 RMS(Int)= 0.02954028 Iteration 2 RMS(Cart)= 0.03312687 RMS(Int)= 0.00756080 Iteration 3 RMS(Cart)= 0.00075167 RMS(Int)= 0.00754038 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00754038 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00754038 Iteration 1 RMS(Cart)= 0.00021836 RMS(Int)= 0.00005021 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00005269 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00005329 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87183 0.00926 0.04726 -0.02317 0.02476 2.89659 R2 2.65108 0.00646 0.01789 -0.03983 -0.02077 2.63031 R3 2.33019 0.01417 0.08364 -0.09698 -0.01334 2.31686 R4 4.23631 0.04300 0.20788 0.15170 0.36059 4.59690 R5 2.67467 0.05821 0.18967 0.14508 0.33858 3.01325 R6 3.00216 -0.02222 0.00386 -0.06457 -0.05837 2.94379 R7 2.09000 -0.00062 -0.00990 -0.00471 -0.01461 2.07540 R8 3.11286 0.01790 0.00000 0.00000 0.00000 3.11286 R9 2.86007 0.00671 0.01451 -0.01587 -0.00153 2.85854 R10 2.08483 0.00128 -0.00216 -0.00195 -0.00411 2.08072 R11 3.17400 0.00642 0.00000 0.00000 0.00000 3.17401 R12 2.65119 0.00227 0.03733 -0.06477 -0.02650 2.62469 R13 2.31612 0.01349 0.15233 -0.14377 0.00857 2.32469 R14 2.84945 0.06083 0.21318 0.14411 0.35737 3.20681 R15 2.81914 -0.01125 -0.00798 -0.00955 -0.01431 2.80483 R16 2.55061 -0.01805 -0.11479 0.05676 -0.05268 2.49793 R17 2.05806 0.00341 -0.00825 0.01488 0.00663 2.06469 R18 2.11713 -0.00542 -0.01460 -0.00829 -0.02289 2.09424 R19 2.85169 0.00852 0.01831 0.01740 0.03482 2.88651 R20 2.82107 -0.01312 -0.02416 -0.00232 -0.02501 2.79606 R21 2.12422 -0.00522 -0.01028 -0.01060 -0.02088 2.10335 R22 2.84650 0.00708 0.01316 0.01557 0.02536 2.87186 R23 2.05568 0.00420 -0.00834 0.01727 0.00893 2.06461 R24 2.09213 0.00275 0.00411 -0.00019 0.00392 2.09605 R25 2.31672 -0.01039 -0.03898 -0.05449 -0.09433 2.22239 R26 2.85438 0.00053 0.01640 -0.01296 -0.00551 2.84887 R27 2.10646 0.00083 -0.00249 -0.00120 -0.00369 2.10277 R28 2.27761 -0.01133 -0.04013 -0.01975 -0.06344 2.21416 A1 1.97929 -0.00622 -0.03700 -0.00142 -0.03903 1.94026 A2 2.21513 0.00806 0.01815 0.03436 0.05084 2.26597 A3 1.27517 -0.00614 -0.01976 -0.05025 -0.07171 1.20346 A4 1.76122 -0.01336 -0.07425 -0.07991 -0.14741 1.61382 A5 1.98040 -0.00002 0.01726 -0.00082 0.01568 1.99608 A6 1.71554 0.00271 -0.01701 0.00011 -0.01660 1.69894 A7 1.62185 0.00295 0.01843 -0.00225 0.01110 1.63295 A8 2.13301 -0.00153 0.02471 -0.01298 0.01435 2.14736 A9 1.74862 0.00651 0.06121 0.01747 0.07447 1.82309 A10 1.78437 0.00544 0.00838 0.00584 0.01269 1.79706 A11 2.06797 -0.00276 -0.03657 -0.00470 -0.06447 2.00350 A12 2.24792 -0.01019 -0.06430 -0.05286 -0.13452 2.11340 A13 1.80240 0.00409 0.02799 -0.00999 0.01766 1.82007 A14 2.22808 -0.01064 -0.07715 -0.05675 -0.14799 2.08009 A15 2.01655 -0.00114 -0.05480 0.01404 -0.06189 1.95466 A16 1.97518 -0.00308 -0.04224 0.01185 -0.03121 1.94397 A17 2.24865 0.00555 0.00661 0.03518 0.03973 2.28838 A18 1.67002 -0.01586 -0.04126 -0.06892 -0.11047 1.55955 A19 2.00198 -0.00058 0.03603 -0.02109 0.01440 2.01637 A20 1.53045 0.00262 -0.00431 0.01308 0.01021 1.54065 A21 1.80014 0.00787 0.04092 -0.01189 0.02810 1.82825 A22 1.87375 0.00057 0.04683 0.00001 0.04582 1.91957 A23 2.00398 0.00497 0.03130 -0.00218 0.01478 2.01876 A24 2.08112 -0.00261 -0.03658 -0.00376 -0.03306 2.04807 A25 2.18349 -0.00274 0.00010 0.00678 0.01279 2.19629 A26 1.99674 -0.00051 -0.00562 0.00123 -0.01714 1.97960 A27 2.18583 -0.00966 -0.10349 -0.06884 -0.20744 1.97839 A28 1.95287 0.00124 0.02440 0.00750 0.00939 1.96226 A29 1.99960 0.00173 -0.00140 0.00565 -0.01220 1.98740 A30 2.20954 -0.01264 -0.10693 -0.07721 -0.22051 1.98904 A31 1.95014 0.00246 0.03214 0.00708 0.01580 1.96594 A32 2.00860 0.00454 0.03097 0.00740 0.02234 2.03094 A33 2.18798 -0.00238 0.00494 -0.00029 0.01205 2.20003 A34 2.07464 -0.00254 -0.03970 -0.00720 -0.03948 2.03517 A35 2.01244 0.00323 0.02545 -0.01169 0.01830 2.03074 A36 1.71187 0.00147 -0.05428 0.01290 -0.03204 1.67983 A37 1.95332 -0.00625 -0.01193 0.01298 -0.01214 1.94118 A38 1.83018 -0.00229 -0.00158 0.01180 0.00983 1.84001 A39 2.00629 0.00166 0.00839 -0.00570 0.00470 2.01099 A40 1.91933 0.00259 0.02682 -0.01876 0.00693 1.92626 A41 2.12139 0.00349 0.02347 0.01289 0.03661 2.15800 A42 1.35783 -0.00558 -0.05131 -0.00896 -0.05498 1.30285 A43 1.75109 -0.00196 -0.00297 -0.01124 -0.01192 1.73917 A44 2.34293 0.00491 0.00573 0.01339 0.01550 2.35843 A45 1.93355 0.00238 0.01374 0.01213 0.01549 1.94904 A46 2.04978 -0.00234 0.01448 -0.01784 -0.00103 2.04875 A47 1.80918 0.00059 -0.05482 -0.00254 -0.05529 1.75389 A48 1.94546 0.00140 0.01002 0.01014 0.02064 1.96610 A49 1.93504 -0.00132 -0.00152 -0.02329 -0.02202 1.91302 A50 1.77772 -0.00122 0.01223 0.01850 0.03276 1.81048 D1 -0.12965 0.00420 0.02106 0.03023 0.04843 -0.08122 D2 2.45169 -0.00928 -0.13997 -0.05803 -0.20063 2.25106 D3 -2.75155 0.00074 0.02174 -0.03953 -0.01821 -2.76976 D4 -0.17021 -0.01274 -0.13928 -0.12779 -0.26726 -0.43747 D5 1.47363 0.00646 0.00348 0.00951 0.01377 1.48740 D6 -2.22822 -0.00702 -0.15755 -0.07875 -0.23528 -2.46350 D7 1.58168 -0.00029 -0.00510 -0.00976 -0.00866 1.57302 D8 -2.12017 -0.01377 -0.16613 -0.09803 -0.25772 -2.37789 D9 0.13516 -0.00700 -0.02966 -0.05366 -0.08148 0.05368 D10 2.82910 -0.00118 -0.02730 0.01745 -0.01178 2.81732 D11 -1.17497 -0.00119 0.00084 0.00113 0.00307 -1.17190 D12 -1.66631 0.00732 0.05002 0.03552 0.07883 -1.58749 D13 0.49844 0.00968 0.00333 0.01030 0.00616 0.50460 D14 -1.40825 0.00755 -0.00473 -0.00300 -0.00675 -1.41500 D15 2.53331 0.00209 -0.02529 -0.02048 -0.04607 2.48723 D16 2.45389 0.00224 -0.03172 0.00707 -0.03100 2.42289 D17 0.54720 0.00011 -0.03978 -0.00623 -0.04391 0.50329 D18 -1.79443 -0.00535 -0.06033 -0.02371 -0.08323 -1.87766 D19 -1.65502 0.00362 -0.00849 -0.00186 -0.01576 -1.67078 D20 2.72147 0.00150 -0.01655 -0.01516 -0.02867 2.69280 D21 0.37984 -0.00396 -0.03711 -0.03264 -0.06799 0.31185 D22 0.07156 -0.00005 0.00044 0.00254 0.00327 0.07484 D23 2.47774 -0.00910 -0.16620 -0.05540 -0.20750 2.27024 D24 -2.42742 0.01103 0.17119 0.07796 0.23531 -2.19211 D25 -0.02125 0.00198 0.00456 0.02002 0.02454 0.00329 D26 0.00119 -0.00364 -0.01846 -0.03509 -0.05147 -0.05028 D27 2.76154 0.00194 -0.01112 0.04244 0.03220 2.79374 D28 -1.56811 0.00059 0.00982 -0.02107 -0.01618 -1.58429 D29 -2.51103 0.00923 0.13839 0.04832 0.18839 -2.32264 D30 0.24932 0.01481 0.14573 0.12585 0.27206 0.52138 D31 2.20285 0.01346 0.16667 0.06234 0.22368 2.42653 D32 -0.08136 0.00607 0.02749 0.05458 0.08100 -0.00035 D33 -2.89826 -0.00021 0.02496 -0.02333 0.00363 -2.89463 D34 1.58012 -0.01006 -0.02005 -0.01484 -0.03357 1.54655 D35 0.21460 -0.00046 -0.01249 -0.02161 -0.02982 0.18478 D36 -1.75867 0.00238 0.03088 -0.03481 -0.00109 -1.75976 D37 2.52015 0.00185 -0.00733 -0.01548 -0.02082 2.49933 D38 -3.13875 -0.00104 0.01039 0.00677 0.00818 -3.13056 D39 -0.60337 -0.01682 -0.16511 -0.09943 -0.26195 -0.86532 D40 0.17622 0.00148 0.04303 0.00115 0.03601 0.21223 D41 2.71159 -0.01430 -0.13247 -0.10505 -0.23412 2.47747 D42 0.01277 -0.00061 0.00646 -0.00473 -0.00089 0.01188 D43 -2.96048 0.00219 0.03792 -0.00351 0.03583 -2.92465 D44 2.96931 -0.00322 -0.03178 -0.00001 -0.03660 2.93272 D45 -0.00393 -0.00042 -0.00032 0.00121 0.00013 -0.00381 D46 -1.73285 0.01451 0.11758 0.10281 0.21546 -1.51739 D47 2.61802 0.01526 0.14069 0.08583 0.21640 2.83442 D48 0.60388 0.01375 0.14321 0.09595 0.22841 0.83228 D49 0.81534 -0.00134 -0.05955 -0.00217 -0.05876 0.75658 D50 -1.11697 -0.00058 -0.03644 -0.01914 -0.05783 -1.17480 D51 -3.13111 -0.00210 -0.03391 -0.00902 -0.04582 3.10626 D52 -3.13527 -0.00014 -0.01685 -0.01238 -0.02043 3.12749 D53 -0.15034 -0.00278 -0.04251 -0.01292 -0.04895 -0.19929 D54 0.56743 0.01612 0.16054 0.11624 0.27198 0.83942 D55 -2.73083 0.01347 0.13487 0.11570 0.24346 -2.48737 D56 -2.21773 -0.00946 -0.13372 -0.09881 -0.22637 -2.44410 D57 -0.53253 -0.01399 -0.15708 -0.11630 -0.26279 -0.79532 D58 1.73040 -0.01175 -0.11665 -0.10600 -0.21731 1.51309 D59 -2.60896 -0.01394 -0.13058 -0.09340 -0.21368 -2.82263 D60 1.47187 0.00645 0.04464 0.02624 0.06868 1.54055 D61 -3.12611 0.00192 0.02129 0.00875 0.03226 -3.09385 D62 -0.86318 0.00415 0.06171 0.01905 0.07774 -0.78545 D63 1.08064 0.00196 0.04778 0.03166 0.08138 1.16202 D64 -0.76109 0.00541 0.01729 0.00087 0.02601 -0.73508 D65 -2.83749 0.00206 0.01151 0.00492 0.01558 -2.82191 D66 1.27954 0.00001 -0.01241 0.01512 -0.00037 1.27917 D67 1.36921 -0.00603 -0.04730 -0.00101 -0.04189 1.32731 D68 -0.04027 0.00038 0.00712 0.01114 0.02007 -0.02020 D69 -2.35741 0.00029 -0.03302 0.01623 -0.01197 -2.36938 D70 1.95848 0.00174 -0.05275 0.00145 -0.05080 1.90767 D71 -2.57426 -0.00600 -0.01333 -0.01079 -0.02236 -2.59662 D72 2.29945 0.00041 0.04110 0.00135 0.03960 2.33905 D73 -0.01769 0.00032 0.00096 0.00644 0.00757 -0.01013 D74 -1.98499 0.00176 -0.01877 -0.00834 -0.03127 -2.01626 D75 -0.51410 -0.00598 0.00890 -0.01290 -0.00139 -0.51549 D76 -1.92358 0.00042 0.06332 -0.00076 0.06057 -1.86301 D77 2.04246 0.00033 0.02318 0.00434 0.02854 2.07100 D78 0.07517 0.00178 0.00346 -0.01044 -0.01030 0.06486 Item Value Threshold Converged? Maximum Force 0.061674 0.000450 NO RMS Force 0.010401 0.000300 NO Maximum Displacement 0.628078 0.001800 NO RMS Displacement 0.134635 0.001200 NO Predicted change in Energy=-9.314906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002177 -0.520772 -0.907021 2 6 0 -1.544040 -0.181335 -0.578197 3 6 0 -1.527723 -0.182322 0.979503 4 6 0 -2.922344 -0.621688 1.367026 5 8 0 -3.725780 -0.801417 0.248410 6 1 0 -0.798608 -0.746592 -1.153498 7 1 0 -0.752193 -0.758277 1.507883 8 8 0 -3.359592 -1.094211 2.415291 9 8 0 -3.488773 -0.982504 -1.933262 10 6 0 -0.235044 2.012481 0.926696 11 6 0 -1.425062 1.390685 1.559335 12 6 0 -1.385838 1.385231 -1.062230 13 6 0 -0.216964 1.999839 -0.394969 14 1 0 -1.334218 1.409560 -2.173809 15 1 0 0.642682 2.230705 -1.028499 16 1 0 0.610302 2.253018 1.575754 17 1 0 -1.407184 1.431532 2.666663 18 6 0 -2.748031 1.886958 0.979120 19 1 0 -3.170299 2.806908 1.432622 20 1 0 -3.407349 1.004329 1.390622 21 6 0 -2.724897 1.866061 -0.528115 22 1 0 -3.152492 2.790541 -0.976089 23 1 0 -3.428883 1.015558 -0.920406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532809 0.000000 3 C 2.418167 1.557786 0.000000 4 C 2.277684 2.424361 1.512674 0.000000 5 O 1.391899 2.414077 2.397755 1.388925 0.000000 6 H 2.228780 1.098252 2.323727 3.298318 3.246026 7 H 3.309168 2.304694 1.101071 2.179003 3.229605 8 O 3.390330 3.618086 2.499754 1.230172 2.217024 9 O 1.226028 2.502011 3.601417 3.367927 2.201967 10 C 4.175752 2.964962 2.547738 3.788709 4.534680 11 C 3.496264 2.656020 1.679611 2.515646 3.437606 12 C 2.503894 1.647254 2.577990 3.505690 3.460424 13 C 3.791185 2.559731 2.892939 4.158860 4.535720 14 H 2.848336 2.262952 3.537642 4.380140 4.058957 15 H 4.568410 3.286710 3.816468 5.155976 5.468795 16 H 5.187300 3.899586 3.295079 4.559286 5.467451 17 H 4.373409 3.626180 2.337854 2.863647 4.026151 18 C 3.069085 2.855287 2.402305 2.544437 2.952506 19 H 4.071320 3.951924 3.440766 3.438176 3.838088 20 H 2.787339 2.958710 2.260565 1.696973 2.160269 21 C 2.432575 2.364056 2.811052 3.133598 2.952998 22 H 3.315442 3.402569 3.911794 4.145656 3.837996 23 H 1.594543 2.258826 2.942615 2.858234 2.180751 6 7 8 9 10 6 H 0.000000 7 H 2.661811 0.000000 8 O 4.406329 2.781146 0.000000 9 O 2.810813 4.402343 4.351905 0.000000 10 C 3.501043 2.877902 4.650833 5.266502 0.000000 11 C 3.509966 2.252429 3.263399 4.699911 1.484252 12 C 2.213107 3.406114 4.704943 3.284388 2.381931 13 C 2.908017 3.393306 5.229419 4.686731 1.321850 14 H 2.444771 4.311975 5.606323 3.228303 3.344373 15 H 3.310173 4.160880 6.239628 5.311518 2.154255 16 H 4.293193 3.305888 5.260116 6.291598 1.092586 17 H 4.439395 2.562626 3.202259 5.596418 2.176901 18 C 3.909463 3.355626 3.365110 4.155055 2.516665 19 H 4.994027 4.308532 4.027431 5.078410 3.082661 20 H 4.042747 3.189104 2.335829 3.873286 3.360820 21 C 3.305700 3.863159 4.222521 3.266844 2.887435 22 H 4.252476 4.952339 5.160973 3.907062 3.568960 23 H 3.174564 4.025885 3.947506 2.240919 3.821812 11 12 13 14 15 11 C 0.000000 12 C 2.621864 0.000000 13 C 2.376947 1.479610 0.000000 14 H 3.734298 1.113043 2.181962 0.000000 15 H 3.417321 2.197921 1.092543 2.427787 0.000000 16 H 2.210565 3.420028 2.152259 4.307181 2.604550 17 H 1.108225 3.729242 3.333645 4.841072 4.300564 18 C 1.527476 2.504877 2.882215 3.488229 3.955455 19 H 2.251132 3.380792 3.565619 4.281370 4.574708 20 H 2.026622 3.201261 3.789186 4.143338 4.874309 21 C 2.504596 1.519722 2.515025 2.202429 3.424023 22 H 3.372238 2.259066 3.095195 2.578326 3.836601 23 H 3.210161 2.081059 3.400194 2.472626 4.250401 16 17 18 19 20 16 H 0.000000 17 H 2.436221 0.000000 18 C 3.430506 2.202971 0.000000 19 H 3.823641 2.554034 1.109181 0.000000 20 H 4.211297 2.410693 1.176039 1.818584 0.000000 21 C 3.962266 3.483072 1.507558 2.219925 2.211306 22 H 4.578150 4.261766 2.191551 2.408833 2.976042 23 H 4.906846 4.138522 2.197976 2.968593 2.311155 21 22 23 21 C 0.000000 22 H 1.112736 0.000000 23 H 1.171684 1.797236 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 -1.283573 1.127586 -0.126874 2 6 0 -0.039866 0.785063 -0.954748 3 6 0 -0.014439 -0.772113 -0.919324 4 6 0 -1.281277 -1.149385 -0.183815 5 8 0 -1.970268 -0.023506 0.248387 6 1 0 0.047205 1.332239 -1.902996 7 1 0 0.095926 -1.328824 -1.862853 8 8 0 -1.914905 -2.203347 -0.152139 9 8 0 -1.962901 2.148141 -0.115694 10 6 0 2.473098 -0.678481 -0.376776 11 6 0 1.214056 -1.309144 0.092354 12 6 0 1.211402 1.310269 -0.020974 13 6 0 2.463356 0.641849 -0.439391 14 1 0 1.253601 2.421122 -0.076566 15 1 0 3.211130 1.267732 -0.932091 16 1 0 3.230631 -1.334013 -0.812856 17 1 0 1.266859 -2.415034 0.141172 18 6 0 0.672456 -0.694076 1.381362 19 1 0 1.064001 -1.114747 2.330052 20 1 0 -0.418982 -1.119553 1.277443 21 6 0 0.658306 0.811414 1.303708 22 1 0 1.040837 1.291960 2.231569 23 1 0 -0.447730 1.190928 1.229563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304366 0.9478642 0.6951582 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 480.8011384831 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) = -0.634087863107E-01 A.U. after 14 cycles Convg = 0.4644D-08 -V/T = 0.9987 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 0.030724342 -0.068119288 -0.008387029 2 6 0.006363227 0.055638951 0.010800366 3 6 0.012484647 0.043491508 0.005809429 4 6 0.014726953 -0.050355946 0.014469836 5 8 -0.017866024 -0.004810300 0.002988908 6 1 0.001919529 -0.011632772 0.005763295 7 1 0.004826506 -0.006320834 -0.005246224 8 8 0.000121904 0.010371558 -0.006777722 9 8 -0.005466746 0.007898826 -0.007241683 10 6 0.000219655 -0.014084257 0.031684462 11 6 -0.003575731 -0.029378708 -0.029500708 12 6 -0.010602536 -0.033284120 0.011125674 13 6 0.003165984 -0.011895543 -0.031780410 14 1 0.000401579 0.000747522 -0.000304671 15 1 0.002029029 0.008497418 -0.000744301 16 1 0.001192665 0.008327993 0.001070581 17 1 0.000057435 -0.005469083 0.001098036 18 6 -0.009008173 -0.010509106 0.018828696 19 1 0.006272002 0.005224465 -0.002891026 20 1 -0.015765171 0.043273008 -0.007888544 21 6 -0.017601663 0.014972570 -0.007892438 22 1 0.008281250 0.004693517 0.000148912 23 1 -0.012900666 0.042722623 0.004866560 ------------------------------------------------------------------- Cartesian Forces: Max 0.068119288 RMS 0.019413302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039130892 RMS 0.007801271 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= -9.31D-02 DEPred=-9.31D-02 R= 9.99D-01 SS= 1.41D+00 RLast= 1.35D+00 DXNew= 3.2691D+00 4.0369D+00 Trust test= 9.99D-01 RLast= 1.35D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01347 0.01783 0.01905 0.02175 0.02240 Eigenvalues --- 0.02292 0.02401 0.02517 0.02880 0.03190 Eigenvalues --- 0.03394 0.03546 0.04111 0.04711 0.05009 Eigenvalues --- 0.05729 0.05938 0.07120 0.07702 0.08008 Eigenvalues --- 0.08531 0.08701 0.09724 0.10681 0.11106 Eigenvalues --- 0.11287 0.11462 0.13448 0.14535 0.15583 Eigenvalues --- 0.16082 0.16171 0.17167 0.18567 0.19125 Eigenvalues --- 0.20891 0.24514 0.26010 0.29134 0.29849 Eigenvalues --- 0.30539 0.31011 0.31031 0.32246 0.33036 Eigenvalues --- 0.33560 0.33575 0.33670 0.33688 0.34730 Eigenvalues --- 0.34867 0.35046 0.41212 0.42869 0.47101 Eigenvalues --- 0.49869 0.55355 0.68453 0.77465 0.94799 Eigenvalues --- 1.264691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.86578468D-02 EMin= 1.34683646D-02 Quartic linear search produced a step of 0.38355. Iteration 1 RMS(Cart)= 0.06822746 RMS(Int)= 0.01349334 Iteration 2 RMS(Cart)= 0.01438247 RMS(Int)= 0.00326031 Iteration 3 RMS(Cart)= 0.00009937 RMS(Int)= 0.00325971 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00325971 Iteration 1 RMS(Cart)= 0.00040770 RMS(Int)= 0.00017798 Iteration 2 RMS(Cart)= 0.00011965 RMS(Int)= 0.00019595 Iteration 3 RMS(Cart)= 0.00003718 RMS(Int)= 0.00020796 Iteration 4 RMS(Cart)= 0.00001168 RMS(Int)= 0.00021225 Iteration 5 RMS(Cart)= 0.00000368 RMS(Int)= 0.00021364 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00021408 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00021422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89659 0.01366 0.00950 0.03933 0.04982 2.94641 R2 2.63031 0.01056 -0.00797 0.02823 0.02142 2.65173 R3 2.31686 0.00526 -0.00512 0.01131 0.00619 2.32305 R4 4.59690 0.01137 0.13831 0.11137 0.24661 4.84351 R5 3.01325 0.03913 0.12986 0.17762 0.30795 3.32120 R6 2.94379 -0.01407 -0.02239 -0.01506 -0.03608 2.90771 R7 2.07540 0.00427 -0.00560 0.01357 0.00797 2.08336 R8 3.11286 -0.02972 0.00000 0.00000 0.00000 3.11286 R9 2.85854 0.01209 -0.00059 0.03972 0.03916 2.89770 R10 2.08072 0.00419 -0.00158 0.01227 0.01070 2.09142 R11 3.17401 -0.03634 0.00000 0.00000 0.00000 3.17401 R12 2.62469 0.00965 -0.01016 0.03009 0.02056 2.64524 R13 2.32469 -0.00980 0.00329 -0.00109 0.00220 2.32689 R14 3.20681 0.03821 0.13707 0.18560 0.32346 3.53028 R15 2.80483 -0.00250 -0.00549 0.01146 0.00564 2.81047 R16 2.49793 0.02578 -0.02020 0.09496 0.07611 2.57405 R17 2.06469 0.00339 0.00254 0.00870 0.01124 2.07593 R18 2.09424 0.00090 -0.00878 0.00643 -0.00235 2.09190 R19 2.88651 0.00085 0.01335 -0.00728 0.00504 2.89155 R20 2.79606 -0.00210 -0.00959 0.01717 0.00910 2.80515 R21 2.10335 0.00034 -0.00801 0.00352 -0.00449 2.09886 R22 2.87186 0.00017 0.00973 -0.00510 0.00505 2.87691 R23 2.06461 0.00382 0.00342 0.01012 0.01354 2.07815 R24 2.09605 0.00076 0.00150 -0.00137 0.00014 2.09619 R25 2.22239 -0.00713 -0.03618 -0.02755 -0.06435 2.15804 R26 2.84887 0.00463 -0.00211 0.01613 0.01026 2.85913 R27 2.10277 0.00066 -0.00142 -0.00022 -0.00164 2.10113 R28 2.21416 -0.00513 -0.02433 -0.00324 -0.02847 2.18569 A1 1.94026 -0.00261 -0.01497 -0.00513 -0.01972 1.92054 A2 2.26597 0.00469 0.01950 0.01075 0.02889 2.29486 A3 1.20346 -0.00333 -0.02750 0.01813 -0.01158 1.19188 A4 1.61382 0.00051 -0.05654 0.02560 -0.03044 1.58337 A5 1.99608 0.00006 0.00601 0.00649 0.01132 2.00739 A6 1.69894 0.00299 -0.00637 -0.00405 -0.01030 1.68864 A7 1.63295 -0.00307 0.00426 -0.04144 -0.03748 1.59547 A8 2.14736 -0.00453 0.00551 -0.03879 -0.03093 2.11643 A9 1.82309 -0.00313 0.02856 -0.01871 0.00839 1.83147 A10 1.79706 0.00659 0.00487 0.01945 0.02124 1.81829 A11 2.00350 -0.00316 -0.02473 -0.03302 -0.07037 1.93313 A12 2.11340 -0.00632 -0.05160 -0.05305 -0.11453 1.99887 A13 1.82007 -0.00116 0.00677 -0.00830 -0.00039 1.81968 A14 2.08009 -0.00293 -0.05676 -0.00999 -0.07208 2.00801 A15 1.95466 0.00277 -0.02374 0.02307 -0.00790 1.94676 A16 1.94397 0.00363 -0.01197 0.01276 -0.00091 1.94306 A17 2.28838 0.00031 0.01524 0.00023 0.01487 2.30325 A18 1.55955 -0.00205 -0.04237 0.02520 -0.01759 1.54196 A19 2.01637 -0.00291 0.00552 -0.00731 -0.00199 2.01439 A20 1.54065 -0.00025 0.00392 -0.01554 -0.01012 1.53053 A21 1.82825 -0.00074 0.01078 -0.02891 -0.01865 1.80960 A22 1.91957 -0.00624 0.01757 -0.01351 0.00346 1.92302 A23 2.01876 -0.00290 0.00567 0.00536 0.00323 2.02199 A24 2.04807 0.00425 -0.01268 0.01259 0.00180 2.04986 A25 2.19629 -0.00038 0.00491 0.00213 0.00877 2.20506 A26 1.97960 -0.00262 -0.00657 0.02125 0.01000 1.98960 A27 1.97839 0.00813 -0.07956 0.02657 -0.06559 1.91281 A28 1.96226 -0.00251 0.00360 0.01115 0.00716 1.96942 A29 1.98740 -0.00203 -0.00468 0.01485 0.00063 1.98804 A30 1.98904 0.00521 -0.08458 0.01143 -0.08693 1.90211 A31 1.96594 -0.00241 0.00606 -0.00007 -0.00347 1.96247 A32 2.03094 -0.00651 0.00857 -0.00815 -0.00538 2.02556 A33 2.20003 0.00088 0.00462 0.00395 0.00983 2.20987 A34 2.03517 0.00631 -0.01514 0.02109 0.00709 2.04225 A35 2.03074 0.00490 0.00702 0.00273 0.01062 2.04136 A36 1.67983 -0.00267 -0.01229 -0.01604 -0.02518 1.65465 A37 1.94118 -0.00473 -0.00466 0.00387 -0.00464 1.93654 A38 1.84001 0.00118 0.00377 0.04156 0.04657 1.88658 A39 2.01099 -0.00183 0.00180 -0.01911 -0.01607 1.99492 A40 1.92626 0.00374 0.00266 -0.01002 -0.01009 1.91617 A41 2.15800 -0.01075 0.01404 -0.01674 -0.00515 2.15284 A42 1.30285 -0.01474 -0.02109 -0.08720 -0.10747 1.19538 A43 1.73917 -0.00086 -0.00457 -0.01078 -0.01294 1.72623 A44 2.35843 0.01086 0.00594 0.06199 0.06344 2.42187 A45 1.94904 0.00293 0.00594 0.02941 0.02847 1.97750 A46 2.04875 0.00202 -0.00040 -0.01276 -0.00611 2.04264 A47 1.75389 0.00008 -0.02121 -0.04274 -0.06226 1.69163 A48 1.96610 -0.00248 0.00792 0.00289 0.00821 1.97431 A49 1.91302 -0.00360 -0.00845 -0.02661 -0.03526 1.87776 A50 1.81048 0.00056 0.01257 0.04257 0.05569 1.86617 D1 -0.08122 0.00248 0.01857 0.04803 0.06651 -0.01471 D2 2.25106 -0.00272 -0.07695 -0.03128 -0.10820 2.14287 D3 -2.76976 -0.00286 -0.00698 0.01511 0.00744 -2.76231 D4 -0.43747 -0.00805 -0.10251 -0.06419 -0.16727 -0.60474 D5 1.48740 0.00560 0.00528 0.05242 0.05817 1.54557 D6 -2.46350 0.00041 -0.09024 -0.02688 -0.11654 -2.58004 D7 1.57302 -0.00081 -0.00332 0.01313 0.01393 1.58694 D8 -2.37789 -0.00601 -0.09885 -0.06617 -0.16078 -2.53867 D9 0.05368 -0.00300 -0.03125 -0.01780 -0.04838 0.00530 D10 2.81732 0.00289 -0.00452 0.01144 0.00665 2.82398 D11 -1.17190 -0.00053 0.00118 -0.03577 -0.03248 -1.20438 D12 -1.58749 -0.00212 0.03024 -0.02862 -0.00041 -1.58789 D13 0.50460 0.00848 0.00236 0.07615 0.07622 0.58082 D14 -1.41500 0.00643 -0.00259 0.05015 0.04749 -1.36751 D15 2.48723 -0.00152 -0.01767 -0.01851 -0.03975 2.44748 D16 2.42289 0.00461 -0.01189 0.07209 0.05895 2.48184 D17 0.50329 0.00256 -0.01684 0.04608 0.03022 0.53351 D18 -1.87766 -0.00539 -0.03192 -0.02258 -0.05702 -1.93468 D19 -1.67078 0.00455 -0.00604 0.05311 0.04677 -1.62401 D20 2.69280 0.00250 -0.01100 0.02710 0.01804 2.71084 D21 0.31185 -0.00545 -0.02608 -0.04156 -0.06920 0.24265 D22 0.07484 -0.00166 0.00126 -0.05832 -0.05753 0.01731 D23 2.27024 -0.00102 -0.07959 -0.04154 -0.11531 2.15493 D24 -2.19211 0.00145 0.09025 0.01212 0.09510 -2.09702 D25 0.00329 0.00209 0.00941 0.02890 0.03732 0.04061 D26 -0.05028 0.00025 -0.01974 0.05383 0.03460 -0.01567 D27 2.79374 0.00422 0.01235 0.07700 0.09005 2.88379 D28 -1.58429 0.00142 -0.00621 0.06097 0.05235 -1.53195 D29 -2.32264 0.00296 0.07226 0.05715 0.12966 -2.19298 D30 0.52138 0.00694 0.10435 0.08031 0.18510 0.70648 D31 2.42653 0.00414 0.08579 0.06428 0.14740 2.57393 D32 -0.00035 0.00136 0.03107 -0.02469 0.00707 0.00672 D33 -2.89463 -0.00234 0.00139 -0.04469 -0.04156 -2.93619 D34 1.54655 -0.00110 -0.01288 -0.00420 -0.01576 1.53079 D35 0.18478 0.00140 -0.01144 -0.00621 -0.01703 0.16775 D36 -1.75976 -0.00231 -0.00042 -0.01842 -0.01727 -1.77703 D37 2.49933 0.00085 -0.00799 -0.00377 -0.01099 2.48835 D38 -3.13056 -0.00071 0.00314 -0.01209 -0.01170 3.14092 D39 -0.86532 0.00079 -0.10047 0.04797 -0.05078 -0.91609 D40 0.21223 -0.00544 0.01381 -0.11160 -0.10052 0.11171 D41 2.47747 -0.00394 -0.08980 -0.05154 -0.13959 2.33788 D42 0.01188 -0.00154 -0.00034 -0.01250 -0.01349 -0.00162 D43 -2.92465 -0.00621 0.01374 -0.11524 -0.10188 -3.02653 D44 2.93272 0.00422 -0.01404 0.09810 0.08340 3.01611 D45 -0.00381 -0.00045 0.00005 -0.00463 -0.00499 -0.00880 D46 -1.51739 0.00260 0.08264 -0.01677 0.06333 -1.45406 D47 2.83442 0.00127 0.08300 -0.05651 0.02066 2.85508 D48 0.83228 -0.00021 0.08761 -0.03885 0.04485 0.87713 D49 0.75658 0.00396 -0.02254 0.04767 0.02677 0.78335 D50 -1.17480 0.00262 -0.02218 0.00793 -0.01590 -1.19070 D51 3.10626 0.00115 -0.01757 0.02559 0.00829 3.11454 D52 3.12749 -0.00109 -0.00784 -0.01229 -0.01786 3.10962 D53 -0.19929 0.00265 -0.01878 0.07880 0.06225 -0.13705 D54 0.83942 -0.00065 0.10432 -0.03782 0.06331 0.90273 D55 -2.48737 0.00308 0.09338 0.05327 0.14343 -2.34394 D56 -2.44410 0.00436 -0.08683 0.07763 -0.00608 -2.45018 D57 -0.79532 -0.00287 -0.10079 0.02566 -0.07264 -0.86796 D58 1.51309 -0.00148 -0.08335 0.04839 -0.03518 1.47791 D59 -2.82263 0.00005 -0.08196 0.06723 -0.00994 -2.83257 D60 1.54055 0.00466 0.02634 0.04522 0.07096 1.61152 D61 -3.09385 -0.00257 0.01237 -0.00674 0.00441 -3.08944 D62 -0.78545 -0.00118 0.02982 0.01598 0.04187 -0.74358 D63 1.16202 0.00035 0.03121 0.03482 0.06711 1.22913 D64 -0.73508 0.00874 0.00998 0.05941 0.07058 -0.66450 D65 -2.82191 0.00415 0.00598 0.05082 0.05595 -2.76596 D66 1.27917 0.00338 -0.00014 0.05328 0.05141 1.33058 D67 1.32731 -0.01422 -0.01607 -0.08888 -0.10316 1.22416 D68 -0.02020 0.00176 0.00770 0.00674 0.01687 -0.00333 D69 -2.36938 -0.00164 -0.00459 -0.00627 -0.01146 -2.38084 D70 1.90767 0.00139 -0.01949 -0.04378 -0.06244 1.84523 D71 -2.59662 -0.01371 -0.00858 -0.10025 -0.10832 -2.70494 D72 2.33905 0.00227 0.01519 -0.00463 0.01171 2.35075 D73 -0.01013 -0.00112 0.00290 -0.01764 -0.01662 -0.02675 D74 -2.01626 0.00190 -0.01199 -0.05514 -0.06760 -2.08386 D75 -0.51549 -0.01063 -0.00053 -0.06677 -0.06641 -0.58191 D76 -1.86301 0.00535 0.02323 0.02885 0.05362 -1.80940 D77 2.07100 0.00195 0.01095 0.01584 0.02528 2.09628 D78 0.06486 0.00498 -0.00395 -0.02167 -0.02569 0.03917 Item Value Threshold Converged? Maximum Force 0.041238 0.000450 NO RMS Force 0.006746 0.000300 NO Maximum Displacement 0.301808 0.001800 NO RMS Displacement 0.072433 0.001200 NO Predicted change in Energy=-3.507228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944531 -0.572456 -0.917012 2 6 0 -1.489369 -0.180452 -0.517195 3 6 0 -1.490974 -0.243269 1.020216 4 6 0 -2.915206 -0.684091 1.378740 5 8 0 -3.700317 -0.851238 0.231958 6 1 0 -0.757742 -0.847817 -1.001737 7 1 0 -0.733316 -0.917987 1.462441 8 8 0 -3.405073 -1.116861 2.422259 9 8 0 -3.409864 -1.014867 -1.965308 10 6 0 -0.275415 1.986366 0.916992 11 6 0 -1.455197 1.347327 1.558564 12 6 0 -1.439785 1.357930 -1.104023 13 6 0 -0.270237 1.991580 -0.445115 14 1 0 -1.414637 1.410466 -2.213163 15 1 0 0.551765 2.321979 -1.096655 16 1 0 0.546520 2.305339 1.572325 17 1 0 -1.427548 1.359546 2.665135 18 6 0 -2.739818 1.953650 0.989827 19 1 0 -3.087787 2.906532 1.438579 20 1 0 -3.416858 1.115405 1.368109 21 6 0 -2.716382 1.949852 -0.522972 22 1 0 -3.080048 2.901840 -0.967629 23 1 0 -3.432692 1.115515 -0.881506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559172 0.000000 3 C 2.444186 1.538694 0.000000 4 C 2.298652 2.425126 1.533396 0.000000 5 O 1.403233 2.428883 2.423257 1.399802 0.000000 6 H 2.205686 1.102468 2.234144 3.216851 3.190730 7 H 3.266598 2.243776 1.106731 2.195987 3.212731 8 O 3.414557 3.631414 2.528372 1.231336 2.226015 9 O 1.229304 2.545895 3.631922 3.396580 2.222411 10 C 4.127387 2.868044 2.541557 3.783260 4.500136 11 C 3.468740 2.577606 1.679611 2.508111 3.410885 12 C 2.454715 1.647254 2.660611 3.537066 3.431512 13 C 3.734812 2.491827 2.938017 4.181092 4.506161 14 H 2.820030 2.326567 3.632549 4.420481 4.039586 15 H 4.542479 3.280878 3.903130 5.213821 5.469435 16 H 5.163907 3.832765 3.309321 4.577960 5.458588 17 H 4.343460 3.535907 2.297563 2.836264 3.996673 18 C 3.171617 2.896399 2.527250 2.672021 3.060118 19 H 4.203889 3.988666 3.556133 3.595266 3.993991 20 H 2.879886 2.991459 2.382447 1.868141 2.288859 21 C 2.563075 2.458411 2.948361 3.254796 3.063356 22 H 3.477307 3.497667 4.045788 4.288534 3.988651 23 H 1.757501 2.364055 3.038603 2.935147 2.275862 6 7 8 9 10 6 H 0.000000 7 H 2.465298 0.000000 8 O 4.336415 2.845890 0.000000 9 O 2.826681 4.350030 4.388754 0.000000 10 C 3.456408 2.990394 4.657317 5.209590 0.000000 11 C 3.443871 2.379496 3.258866 4.671013 1.487236 12 C 2.311053 3.502233 4.735146 3.202061 2.415614 13 C 2.934223 3.509813 5.264165 4.605103 1.362127 14 H 2.645545 4.404084 5.642371 3.150334 3.380438 15 H 3.430951 4.324093 6.313869 5.252010 2.202643 16 H 4.274258 3.469853 5.296123 6.260318 1.098536 17 H 4.332094 2.667506 3.178393 5.568520 2.185479 18 C 3.967767 3.534929 3.452892 4.241919 2.465696 19 H 5.047711 4.491219 4.154032 5.202648 3.004695 20 H 4.067100 3.368231 2.468680 3.955979 3.291009 21 C 3.448541 4.012345 4.307366 3.369096 2.834281 22 H 4.410691 5.099360 5.267536 4.055211 3.500837 23 H 3.320314 4.112888 3.987371 2.390330 3.736492 11 12 13 14 15 11 C 0.000000 12 C 2.662653 0.000000 13 C 2.415352 1.484424 0.000000 14 H 3.772474 1.110669 2.184797 0.000000 15 H 3.468146 2.212626 1.099707 2.438069 0.000000 16 H 2.219200 3.464943 2.199000 4.356243 2.669037 17 H 1.106984 3.769179 3.378238 4.878581 4.358328 18 C 1.530144 2.535582 2.856454 3.508604 3.914536 19 H 2.260722 3.402779 3.510559 4.286358 4.473864 20 H 1.984483 3.174756 3.735865 4.113570 4.825024 21 C 2.507273 1.522396 2.447739 2.200505 3.338919 22 H 3.382056 2.256707 2.999439 2.559130 3.680076 23 H 3.149312 2.019890 3.310445 2.435745 4.168662 16 17 18 19 20 16 H 0.000000 17 H 2.446569 0.000000 18 C 3.356041 2.209451 0.000000 19 H 3.686123 2.579535 1.109254 0.000000 20 H 4.143188 2.387308 1.141988 1.822468 0.000000 21 C 3.893991 3.489066 1.512985 2.213789 2.182466 22 H 4.467570 4.278599 2.201466 2.406226 2.959808 23 H 4.824012 4.081522 2.164354 2.951185 2.249671 21 22 23 21 C 0.000000 22 H 1.111870 0.000000 23 H 1.156617 1.822836 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 -1.234650 1.184667 -0.133199 2 6 0 -0.002942 0.729111 -0.973664 3 6 0 -0.096336 -0.806742 -0.977341 4 6 0 -1.367044 -1.109799 -0.174371 5 8 0 -1.970872 0.066106 0.286157 6 1 0 -0.020353 1.191068 -1.974527 7 1 0 -0.129326 -1.271811 -1.981072 8 8 0 -2.044369 -2.131676 -0.059528 9 8 0 -1.842620 2.252317 -0.092183 10 6 0 2.390048 -0.763402 -0.452434 11 6 0 1.119412 -1.356914 0.042641 12 6 0 1.214789 1.303185 -0.024445 13 6 0 2.436922 0.597532 -0.484836 14 1 0 1.303238 2.410273 -0.035312 15 1 0 3.240934 1.216230 -0.909257 16 1 0 3.147392 -1.450588 -0.853667 17 1 0 1.114529 -2.463812 0.055480 18 6 0 0.761702 -0.745638 1.399007 19 1 0 1.246318 -1.187846 2.293457 20 1 0 -0.325911 -1.093105 1.376665 21 6 0 0.817970 0.765276 1.343356 22 1 0 1.317648 1.216438 2.228247 23 1 0 -0.270798 1.155525 1.336137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955587 0.9412658 0.6929159 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 478.3728477105 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) = -0.895361304278E-01 A.U. after 14 cycles Convg = 0.2514D-08 -V/T = 0.9981 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 0.026883773 -0.058160554 0.004650757 2 6 -0.031150226 0.038326417 -0.022412272 3 6 -0.022972383 0.060478392 0.001382975 4 6 0.012902090 -0.040653482 0.005638659 5 8 -0.002347168 0.003328226 0.001066808 6 1 0.003757845 0.000767518 -0.001820902 7 1 0.001816183 0.006429219 0.001402780 8 8 0.005763887 0.013788027 -0.016073730 9 8 0.002001152 0.016012035 0.010138418 10 6 0.005646964 -0.009582925 -0.019208131 11 6 0.017313291 -0.029195962 -0.024576439 12 6 0.016619085 -0.021694316 0.039357119 13 6 0.010725908 -0.004179018 0.018499363 14 1 0.000100305 -0.006468243 0.000502117 15 1 -0.001471083 0.003982243 0.005935236 16 1 -0.001709816 0.004211405 -0.004815002 17 1 0.000019488 -0.001859634 0.002467830 18 6 0.001271548 -0.023789309 0.008862264 19 1 0.007425808 0.002818272 -0.000824968 20 1 -0.023050692 0.025418588 -0.004593607 21 6 -0.020701397 -0.013029068 -0.008959374 22 1 0.008070707 0.002236615 0.000191090 23 1 -0.016915269 0.030815555 0.003189007 ------------------------------------------------------------------- Cartesian Forces: Max 0.060478392 RMS 0.018299129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045082743 RMS 0.009174780 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= -2.61D-02 DEPred=-3.51D-02 R= 7.45D-01 SS= 1.41D+00 RLast= 8.56D-01 DXNew= 5.0454D+00 2.5687D+00 Trust test= 7.45D-01 RLast= 8.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01293 0.01903 0.01932 0.02062 0.02218 Eigenvalues --- 0.02360 0.02471 0.02551 0.02902 0.03096 Eigenvalues --- 0.03466 0.03755 0.04139 0.04596 0.04990 Eigenvalues --- 0.05244 0.06613 0.07265 0.07866 0.07988 Eigenvalues --- 0.08223 0.08763 0.09746 0.10484 0.10633 Eigenvalues --- 0.10879 0.11825 0.13323 0.15787 0.15947 Eigenvalues --- 0.16006 0.16695 0.17300 0.18894 0.19631 Eigenvalues --- 0.20900 0.23995 0.26183 0.28295 0.29685 Eigenvalues --- 0.30370 0.31011 0.31016 0.32651 0.33547 Eigenvalues --- 0.33562 0.33626 0.33687 0.34444 0.34699 Eigenvalues --- 0.34968 0.40828 0.42025 0.42486 0.48835 Eigenvalues --- 0.49981 0.55656 0.70619 0.78413 0.95403 Eigenvalues --- 1.269241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.84753634D-02 EMin= 1.29261071D-02 Quartic linear search produced a step of 0.02405. Iteration 1 RMS(Cart)= 0.04975125 RMS(Int)= 0.00564213 Iteration 2 RMS(Cart)= 0.00678072 RMS(Int)= 0.00091504 Iteration 3 RMS(Cart)= 0.00002715 RMS(Int)= 0.00091487 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00091487 Iteration 1 RMS(Cart)= 0.00026006 RMS(Int)= 0.00006065 Iteration 2 RMS(Cart)= 0.00003175 RMS(Int)= 0.00006383 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00006468 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00006482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94641 -0.03309 0.00120 -0.04536 -0.04301 2.90340 R2 2.65173 -0.00467 0.00052 0.00037 0.00089 2.65261 R3 2.32305 -0.01517 0.00015 -0.01099 -0.01084 2.31220 R4 4.84351 0.00869 0.00593 0.19925 0.20213 5.04564 R5 3.32120 0.02252 0.00741 0.24044 0.24899 3.57019 R6 2.90771 -0.01161 -0.00087 -0.02937 -0.02989 2.87782 R7 2.08336 0.00283 0.00019 0.00986 0.01005 2.09341 R8 3.11286 -0.04508 0.00000 0.00000 0.00000 3.11286 R9 2.89770 -0.01322 0.00094 -0.01601 -0.01496 2.88274 R10 2.09142 -0.00212 0.00026 0.00243 0.00269 2.09411 R11 3.17401 -0.04445 0.00000 0.00000 0.00000 3.17401 R12 2.64524 -0.00464 0.00049 -0.00032 0.00085 2.64610 R13 2.32689 -0.02076 0.00005 -0.01116 -0.01111 2.31578 R14 3.53028 0.01233 0.00778 0.24632 0.25241 3.78269 R15 2.81047 -0.00115 0.00014 0.00652 0.00670 2.81717 R16 2.57405 -0.02989 0.00183 -0.02374 -0.02204 2.55201 R17 2.07593 -0.00293 0.00027 -0.00253 -0.00225 2.07368 R18 2.09190 0.00245 -0.00006 0.00501 0.00496 2.09685 R19 2.89155 0.01415 0.00012 0.03515 0.03562 2.92717 R20 2.80515 0.00422 0.00022 0.01135 0.01141 2.81657 R21 2.09886 -0.00081 -0.00011 -0.00128 -0.00138 2.09747 R22 2.87691 0.01207 0.00012 0.02662 0.02709 2.90400 R23 2.07815 -0.00342 0.00033 -0.00310 -0.00278 2.07537 R24 2.09619 -0.00024 0.00000 -0.00206 -0.00206 2.09413 R25 2.15804 0.00253 -0.00155 -0.02657 -0.02855 2.12949 R26 2.85913 -0.00275 0.00025 0.00753 0.00717 2.86630 R27 2.10113 -0.00080 -0.00004 -0.00425 -0.00429 2.09684 R28 2.18569 0.00506 -0.00068 -0.00525 -0.00525 2.18044 A1 1.92054 0.00636 -0.00047 0.00729 0.00515 1.92569 A2 2.29486 0.00093 0.00069 0.02280 0.02040 2.31526 A3 1.19188 -0.01877 -0.00028 -0.06352 -0.06571 1.12617 A4 1.58337 -0.01517 -0.00073 -0.07625 -0.07744 1.50593 A5 2.00739 -0.00250 0.00027 0.00807 0.00693 2.01432 A6 1.68864 0.00590 -0.00025 -0.00317 -0.00320 1.68544 A7 1.59547 0.00182 -0.00090 -0.01727 -0.01713 1.57834 A8 2.11643 0.00223 -0.00074 -0.02914 -0.02768 2.08874 A9 1.83147 0.00207 0.00020 -0.00712 -0.00675 1.82473 A10 1.81829 0.00180 0.00051 0.00746 0.00821 1.82651 A11 1.93313 0.00330 -0.00169 0.01003 0.00829 1.94143 A12 1.99887 0.00036 -0.00275 -0.01395 -0.01704 1.98183 A13 1.81968 -0.00008 -0.00001 -0.00023 -0.00143 1.81824 A14 2.00801 -0.00348 -0.00173 -0.03340 -0.03492 1.97310 A15 1.94676 0.00264 -0.00019 0.00102 0.00066 1.94741 A16 1.94306 -0.00122 -0.00002 -0.00086 -0.00286 1.94020 A17 2.30325 0.00566 0.00036 0.02142 0.01797 2.32123 A18 1.54196 -0.01827 -0.00042 -0.08995 -0.09188 1.45008 A19 2.01439 -0.00179 -0.00005 0.00568 0.00358 2.01797 A20 1.53053 0.00953 -0.00024 0.01880 0.01910 1.54963 A21 1.80960 -0.00080 -0.00045 -0.03336 -0.03236 1.77724 A22 1.92302 -0.00695 0.00008 -0.01484 -0.01485 1.90818 A23 2.02199 0.00012 0.00008 0.00117 0.00062 2.02261 A24 2.04986 0.00427 0.00004 0.01725 0.01630 2.06617 A25 2.20506 -0.00416 0.00021 -0.01066 -0.01149 2.19357 A26 1.98960 -0.00416 0.00024 -0.00442 -0.00439 1.98521 A27 1.91281 0.01097 -0.00158 0.00984 0.00905 1.92186 A28 1.96942 -0.00329 0.00017 -0.00070 -0.00106 1.96835 A29 1.98804 -0.00451 0.00002 -0.01082 -0.01090 1.97714 A30 1.90211 0.01413 -0.00209 0.01702 0.01543 1.91754 A31 1.96247 -0.00391 -0.00008 -0.00167 -0.00226 1.96021 A32 2.02556 -0.00186 -0.00013 -0.00682 -0.00745 2.01810 A33 2.20987 -0.00449 0.00024 -0.01266 -0.01308 2.19679 A34 2.04225 0.00651 0.00017 0.02532 0.02491 2.06716 A35 2.04136 -0.00278 0.00026 -0.03152 -0.03199 2.00937 A36 1.65465 0.01219 -0.00061 0.06994 0.06941 1.72406 A37 1.93654 -0.00427 -0.00011 -0.00172 -0.00244 1.93410 A38 1.88658 -0.00276 0.00112 0.02151 0.02255 1.90913 A39 1.99492 0.00111 -0.00039 -0.01983 -0.02080 1.97412 A40 1.91617 -0.00167 -0.00024 -0.02183 -0.02227 1.89390 A41 2.15284 -0.01085 -0.00012 -0.04564 -0.04704 2.10580 A42 1.19538 0.00397 -0.00258 0.01400 0.01004 1.20542 A43 1.72623 -0.00008 -0.00031 0.00836 0.00813 1.73436 A44 2.42187 0.00201 0.00153 0.03080 0.03299 2.45486 A45 1.97750 -0.01075 0.00068 -0.02118 -0.02062 1.95689 A46 2.04264 0.00152 -0.00015 -0.02344 -0.02298 2.01966 A47 1.69163 0.01681 -0.00150 0.06230 0.06065 1.75228 A48 1.97431 0.00082 0.00020 -0.00907 -0.01113 1.96318 A49 1.87776 -0.00141 -0.00085 -0.01698 -0.01847 1.85929 A50 1.86617 -0.00443 0.00134 0.02400 0.02584 1.89202 D1 -0.01471 0.00255 0.00160 -0.00400 -0.00179 -0.01649 D2 2.14287 0.00594 -0.00260 -0.01059 -0.01258 2.13029 D3 -2.76231 -0.01214 0.00018 -0.12442 -0.12544 -2.88776 D4 -0.60474 -0.00875 -0.00402 -0.13101 -0.13624 -0.74098 D5 1.54557 -0.00021 0.00140 -0.03397 -0.03270 1.51287 D6 -2.58004 0.00318 -0.00280 -0.04056 -0.04350 -2.62354 D7 1.58694 -0.00090 0.00033 -0.05007 -0.04865 1.53829 D8 -2.53867 0.00249 -0.00387 -0.05665 -0.05945 -2.59812 D9 0.00530 -0.00884 -0.00116 -0.05325 -0.05512 -0.04982 D10 2.82398 0.00365 0.00016 0.04916 0.04860 2.87258 D11 -1.20438 0.00917 -0.00078 0.01554 0.01618 -1.18820 D12 -1.58789 0.00644 -0.00001 0.03402 0.03366 -1.55423 D13 0.58082 -0.01376 0.00183 -0.03687 -0.03469 0.54613 D14 -1.36751 -0.00228 0.00114 -0.01125 -0.00992 -1.37744 D15 2.44748 -0.00733 -0.00096 -0.05942 -0.06110 2.38638 D16 2.48184 -0.00894 0.00142 -0.02710 -0.02586 2.45598 D17 0.53351 0.00254 0.00073 -0.00148 -0.00110 0.53241 D18 -1.93468 -0.00251 -0.00137 -0.04966 -0.05228 -1.98696 D19 -1.62401 -0.00609 0.00112 -0.03569 -0.03463 -1.65865 D20 2.71084 0.00539 0.00043 -0.01007 -0.00987 2.70097 D21 0.24265 0.00034 -0.00166 -0.05824 -0.06105 0.18160 D22 0.01731 0.00400 -0.00138 0.05302 0.05187 0.06918 D23 2.15493 0.00517 -0.00277 0.03414 0.03158 2.18652 D24 -2.09702 -0.00153 0.00229 0.04345 0.04580 -2.05121 D25 0.04061 -0.00036 0.00090 0.02456 0.02552 0.06613 D26 -0.01567 -0.00959 0.00083 -0.08944 -0.08922 -0.10489 D27 2.88379 0.00401 0.00217 0.04978 0.05278 2.93657 D28 -1.53195 -0.01272 0.00126 -0.07438 -0.07386 -1.60580 D29 -2.19298 -0.00682 0.00312 -0.04903 -0.04625 -2.23923 D30 0.70648 0.00679 0.00445 0.09019 0.09575 0.80223 D31 2.57393 -0.00995 0.00354 -0.03397 -0.03088 2.54304 D32 0.00672 0.01176 0.00017 0.09097 0.09150 0.09822 D33 -2.93619 -0.00052 -0.00100 -0.02587 -0.02601 -2.96220 D34 1.53079 -0.00406 -0.00038 0.00170 0.00043 1.53121 D35 0.16775 -0.00527 -0.00041 -0.04108 -0.04397 0.12379 D36 -1.77703 -0.00460 -0.00042 -0.04425 -0.04507 -1.82210 D37 2.48835 -0.00509 -0.00026 -0.05243 -0.05083 2.43751 D38 3.14092 -0.00054 -0.00028 -0.00042 -0.00077 3.14016 D39 -0.91609 0.00089 -0.00122 0.00335 0.00187 -0.91422 D40 0.11171 -0.00226 -0.00242 -0.06883 -0.07165 0.04006 D41 2.33788 -0.00084 -0.00336 -0.06505 -0.06901 2.26887 D42 -0.00162 0.00071 -0.00032 -0.00377 -0.00406 -0.00568 D43 -3.02653 -0.00147 -0.00245 -0.06712 -0.06855 -3.09508 D44 3.01611 0.00327 0.00201 0.07379 0.07485 3.09097 D45 -0.00880 0.00109 -0.00012 0.01044 0.01037 0.00157 D46 -1.45406 0.00372 0.00152 0.05869 0.05939 -1.39467 D47 2.85508 0.00062 0.00050 0.00219 0.00324 2.85832 D48 0.87713 -0.00197 0.00108 -0.00504 -0.00379 0.87334 D49 0.78335 0.00452 0.00064 0.06025 0.06006 0.84342 D50 -1.19070 0.00142 -0.00038 0.00375 0.00392 -1.18678 D51 3.11454 -0.00117 0.00020 -0.00348 -0.00311 3.11143 D52 3.10962 0.00354 -0.00043 0.01912 0.01875 3.12837 D53 -0.13705 0.00480 0.00150 0.07377 0.07573 -0.06132 D54 0.90273 0.00076 0.00152 0.01580 0.01765 0.92038 D55 -2.34394 0.00202 0.00345 0.07045 0.07463 -2.26931 D56 -2.45018 -0.00133 -0.00015 -0.03273 -0.03264 -2.48282 D57 -0.86796 0.00445 -0.00175 -0.00885 -0.01137 -0.87932 D58 1.47791 -0.00481 -0.00085 -0.07304 -0.07365 1.40426 D59 -2.83257 0.00070 -0.00024 -0.01525 -0.01474 -2.84732 D60 1.61152 -0.00352 0.00171 -0.03055 -0.02866 1.58286 D61 -3.08944 0.00226 0.00011 -0.00667 -0.00739 -3.09683 D62 -0.74358 -0.00700 0.00101 -0.07086 -0.06967 -0.81325 D63 1.22913 -0.00149 0.00161 -0.01307 -0.01077 1.21836 D64 -0.66450 0.00193 0.00170 0.00075 0.00321 -0.66129 D65 -2.76596 0.00055 0.00135 -0.00102 -0.00115 -2.76711 D66 1.33058 0.00211 0.00124 0.02358 0.02444 1.35502 D67 1.22416 0.00249 -0.00248 0.02327 0.01914 1.24330 D68 -0.00333 -0.00166 0.00041 0.00493 0.00560 0.00227 D69 -2.38084 0.00662 -0.00028 0.07294 0.07111 -2.30973 D70 1.84523 0.01253 -0.00150 0.05966 0.05764 1.90288 D71 -2.70494 -0.00487 -0.00260 -0.04471 -0.04843 -2.75337 D72 2.35075 -0.00903 0.00028 -0.06305 -0.06197 2.28878 D73 -0.02675 -0.00074 -0.00040 0.00496 0.00354 -0.02321 D74 -2.08386 0.00517 -0.00163 -0.00832 -0.00993 -2.09380 D75 -0.58191 -0.00895 -0.00160 -0.04702 -0.04979 -0.63170 D76 -1.80940 -0.01310 0.00129 -0.06536 -0.06333 -1.87273 D77 2.09628 -0.00482 0.00061 0.00264 0.00218 2.09846 D78 0.03917 0.00109 -0.00062 -0.01063 -0.01129 0.02788 Item Value Threshold Converged? Maximum Force 0.034685 0.000450 NO RMS Force 0.007467 0.000300 NO Maximum Displacement 0.209523 0.001800 NO RMS Displacement 0.050622 0.001200 NO Predicted change in Energy=-2.690707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973713 -0.676758 -0.934251 2 6 0 -1.562761 -0.206667 -0.548511 3 6 0 -1.560547 -0.204017 0.974361 4 6 0 -2.927691 -0.766314 1.350963 5 8 0 -3.728787 -0.949498 0.217208 6 1 0 -0.786632 -0.861581 -0.991121 7 1 0 -0.738263 -0.807113 1.408098 8 8 0 -3.407209 -1.159811 2.407832 9 8 0 -3.455895 -1.076726 -1.985268 10 6 0 -0.241419 1.997756 0.927148 11 6 0 -1.422527 1.358662 1.574427 12 6 0 -1.411662 1.348014 -1.071563 13 6 0 -0.236559 1.996380 -0.423308 14 1 0 -1.374379 1.380582 -2.180394 15 1 0 0.566860 2.383425 -1.064275 16 1 0 0.557979 2.387950 1.569700 17 1 0 -1.389351 1.378303 2.683364 18 6 0 -2.731931 1.957169 1.002917 19 1 0 -3.025735 2.937705 1.427480 20 1 0 -3.451694 1.165587 1.356749 21 6 0 -2.712275 1.946959 -0.513703 22 1 0 -3.019395 2.920495 -0.948582 23 1 0 -3.470924 1.143786 -0.846441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536414 0.000000 3 C 2.421430 1.522876 0.000000 4 C 2.287431 2.405045 1.525480 0.000000 5 O 1.403703 2.414497 2.414599 1.400254 0.000000 6 H 2.195614 1.107787 2.212342 3.174676 3.181834 7 H 3.240498 2.206501 1.108153 2.190553 3.222068 8 O 3.404523 3.612539 2.525577 1.225459 2.224067 9 O 1.223565 2.530856 3.621239 3.392019 2.222962 10 C 4.252442 2.963612 2.567125 3.877597 4.620829 11 C 3.583654 2.641361 1.679611 2.613615 3.533905 12 C 2.560968 1.647254 2.572308 3.554906 3.508356 13 C 3.859888 2.574471 2.923725 4.245316 4.613471 14 H 2.888493 2.284270 3.535264 4.415022 4.089133 15 H 4.681590 3.392620 3.921320 5.288300 5.585979 16 H 5.304249 3.964390 3.400128 4.706073 5.598585 17 H 4.452035 3.603778 2.335323 2.956546 4.119896 18 C 3.278513 2.907933 2.458389 2.752602 3.171715 19 H 4.317965 3.991479 3.496070 3.706106 4.131512 20 H 2.978486 3.013498 2.366109 2.001713 2.418454 21 C 2.670037 2.441455 2.857885 3.299278 3.155470 22 H 3.597571 3.472893 3.948230 4.346134 4.103554 23 H 1.889261 2.356602 2.963347 2.961784 2.362135 6 7 8 9 10 6 H 0.000000 7 H 2.400324 0.000000 8 O 4.302238 2.871783 0.000000 9 O 2.856498 4.355817 4.394155 0.000000 10 C 3.486090 2.888850 4.710083 5.316716 0.000000 11 C 3.451938 2.277381 3.313040 4.768347 1.490780 12 C 2.297704 3.353618 4.730495 3.300472 2.405510 13 C 2.965288 3.386048 5.294328 4.716760 1.350465 14 H 2.605209 4.250638 5.624750 3.226321 3.364717 15 H 3.516725 4.242111 6.356357 5.385483 2.183534 16 H 4.350314 3.451780 5.386259 6.383805 1.097343 17 H 4.345364 2.612711 3.254181 5.665148 2.187638 18 C 3.963045 3.432220 3.485018 4.319478 2.491995 19 H 5.029690 4.388230 4.230396 5.286544 2.980982 20 H 4.089555 3.355129 2.552298 4.024558 3.344089 21 C 3.438594 3.895504 4.320916 3.444002 2.860728 22 H 4.392168 4.965134 5.297623 4.152473 3.476631 23 H 3.353782 4.044302 3.987594 2.495562 3.782140 11 12 13 14 15 11 C 0.000000 12 C 2.646033 0.000000 13 C 2.409179 1.490463 0.000000 14 H 3.755194 1.109936 2.182016 0.000000 15 H 3.459848 2.233087 1.098238 2.453533 0.000000 16 H 2.232008 3.455028 2.180986 4.337281 2.633994 17 H 1.109607 3.755115 3.370809 4.863781 4.345322 18 C 1.548991 2.533307 2.874462 3.508399 3.916248 19 H 2.255049 3.373064 3.477212 4.262436 4.407131 20 H 2.049923 3.176745 3.767746 4.107656 4.846985 21 C 2.523853 1.536729 2.477859 2.211019 3.353559 22 H 3.369701 2.252249 2.978938 2.568028 3.628092 23 H 3.178475 2.081573 3.371509 2.496198 4.229403 16 17 18 19 20 16 H 0.000000 17 H 2.460025 0.000000 18 C 3.366055 2.227444 0.000000 19 H 3.628424 2.585871 1.108163 0.000000 20 H 4.197261 2.461385 1.126880 1.823965 0.000000 21 C 3.902513 3.506385 1.516781 2.201823 2.157747 22 H 4.407148 4.269242 2.195218 2.376133 2.929358 23 H 4.859808 4.104566 2.151238 2.930367 2.203381 21 22 23 21 C 0.000000 22 H 1.109601 0.000000 23 H 1.153841 1.836030 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 -1.367533 1.134721 -0.149628 2 6 0 -0.091082 0.762592 -0.919538 3 6 0 -0.057516 -0.759743 -0.896745 4 6 0 -1.361118 -1.151947 -0.208351 5 8 0 -2.039957 -0.024129 0.269054 6 1 0 -0.100002 1.189872 -1.941567 7 1 0 0.020246 -1.207197 -1.907558 8 8 0 -1.950060 -2.218863 -0.079563 9 8 0 -2.004819 2.174879 -0.054501 10 6 0 2.474570 -0.656300 -0.486903 11 6 0 1.237559 -1.320754 0.013826 12 6 0 1.184104 1.324172 -0.040915 13 6 0 2.449947 0.693713 -0.511702 14 1 0 1.211101 2.433518 -0.065011 15 1 0 3.250985 1.345122 -0.886042 16 1 0 3.300802 -1.287944 -0.836943 17 1 0 1.295884 -2.428820 0.017708 18 6 0 0.839543 -0.736323 1.392013 19 1 0 1.407886 -1.136866 2.254902 20 1 0 -0.222400 -1.110590 1.437391 21 6 0 0.814422 0.779604 1.347724 22 1 0 1.351837 1.238049 2.203427 23 1 0 -0.295023 1.091357 1.405090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092719 0.9061716 0.6722941 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1709313105 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) = -0.113421770782 A.U. after 13 cycles Convg = 0.9428D-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 0.020551625 -0.031686462 0.003185909 2 6 -0.002629890 0.049787685 -0.017129042 3 6 0.003654735 0.038168082 0.024990100 4 6 0.009317373 -0.012401160 0.005790317 5 8 0.002694821 0.000438620 -0.000375791 6 1 0.001211762 0.000625747 -0.002451626 7 1 0.001278658 -0.001445228 0.002128273 8 8 0.003579017 0.006202902 -0.009006636 9 8 0.000031133 0.010012436 0.004158392 10 6 -0.002124090 -0.009253156 -0.004906154 11 6 -0.012350349 -0.030640271 -0.038288770 12 6 -0.007309317 -0.029088075 0.024335402 13 6 -0.000517062 -0.010718074 0.006351595 14 1 -0.000125427 -0.002531762 -0.000981818 15 1 -0.001953893 0.001345527 0.002858329 16 1 -0.001357407 0.001538784 -0.002337914 17 1 -0.000611082 -0.005134162 -0.001357847 18 6 0.012739466 -0.011707267 0.008513817 19 1 0.004683337 0.002813849 0.000696403 20 1 -0.019037963 0.017562131 0.001039850 21 6 -0.008899020 -0.013995621 -0.006472890 22 1 0.005728254 0.001974692 -0.001269176 23 1 -0.008554684 0.028130785 0.000529278 ------------------------------------------------------------------- Cartesian Forces: Max 0.049787685 RMS 0.014003438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049298815 RMS 0.007115964 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= -2.39D-02 DEPred=-2.69D-02 R= 8.88D-01 SS= 1.41D+00 RLast= 6.36D-01 DXNew= 5.0454D+00 1.9074D+00 Trust test= 8.88D-01 RLast= 6.36D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01581 0.01868 0.01909 0.02128 0.02174 Eigenvalues --- 0.02392 0.02466 0.02542 0.02961 0.03098 Eigenvalues --- 0.03550 0.03880 0.04056 0.04740 0.04884 Eigenvalues --- 0.04959 0.06497 0.07227 0.07565 0.07682 Eigenvalues --- 0.08203 0.08649 0.10099 0.10596 0.10681 Eigenvalues --- 0.10869 0.11135 0.13003 0.15678 0.15955 Eigenvalues --- 0.16131 0.16746 0.17875 0.18341 0.20602 Eigenvalues --- 0.21545 0.23072 0.26231 0.28368 0.29722 Eigenvalues --- 0.30383 0.31004 0.31014 0.32517 0.33538 Eigenvalues --- 0.33559 0.33686 0.33701 0.34665 0.34799 Eigenvalues --- 0.35409 0.41384 0.41638 0.44584 0.49789 Eigenvalues --- 0.50790 0.60660 0.68629 0.77572 0.95112 Eigenvalues --- 1.247171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99420338D-02 EMin= 1.58145149D-02 Quartic linear search produced a step of 0.33083. Iteration 1 RMS(Cart)= 0.04039714 RMS(Int)= 0.00776744 Iteration 2 RMS(Cart)= 0.00882047 RMS(Int)= 0.00096006 Iteration 3 RMS(Cart)= 0.00004623 RMS(Int)= 0.00095965 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095965 Iteration 1 RMS(Cart)= 0.00027857 RMS(Int)= 0.00009680 Iteration 2 RMS(Cart)= 0.00006276 RMS(Int)= 0.00010561 Iteration 3 RMS(Cart)= 0.00001832 RMS(Int)= 0.00011116 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00011312 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00011376 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90340 -0.00089 -0.01423 -0.03294 -0.04585 2.85755 R2 2.65261 -0.00276 0.00029 -0.01257 -0.01213 2.64049 R3 2.31220 -0.00686 -0.00359 -0.01474 -0.01833 2.29387 R4 5.04564 -0.00730 0.06687 0.10594 0.16996 5.21560 R5 3.57019 0.02218 0.08237 0.19400 0.27724 3.84742 R6 2.87782 0.00429 -0.00989 0.00272 -0.00770 2.87012 R7 2.09341 0.00146 0.00333 0.00591 0.00924 2.10265 R8 3.11286 -0.04335 0.00000 0.00000 0.00000 3.11286 R9 2.88274 -0.00502 -0.00495 -0.02763 -0.03306 2.84968 R10 2.09411 0.00257 0.00089 0.00736 0.00825 2.10236 R11 3.17401 -0.04930 0.00000 0.00000 0.00000 3.17401 R12 2.64610 -0.00024 0.00028 -0.01104 -0.00966 2.63643 R13 2.31578 -0.01116 -0.00367 -0.01565 -0.01933 2.29645 R14 3.78269 0.01370 0.08351 0.19193 0.27402 4.05671 R15 2.81717 -0.00799 0.00222 -0.01176 -0.00956 2.80760 R16 2.55201 -0.01402 -0.00729 -0.05830 -0.06543 2.48658 R17 2.07368 -0.00181 -0.00075 -0.00787 -0.00862 2.06506 R18 2.09685 -0.00147 0.00164 -0.00445 -0.00281 2.09405 R19 2.92717 -0.01512 0.01178 -0.04088 -0.02910 2.89807 R20 2.81657 -0.00912 0.00378 -0.00926 -0.00533 2.81124 R21 2.09747 0.00090 -0.00046 0.00106 0.00060 2.09807 R22 2.90400 -0.00862 0.00896 -0.01684 -0.00734 2.89666 R23 2.07537 -0.00262 -0.00092 -0.01066 -0.01158 2.06379 R24 2.09413 0.00151 -0.00068 0.00359 0.00291 2.09703 R25 2.12949 0.00253 -0.00945 -0.00877 -0.01782 2.11168 R26 2.86630 -0.00231 0.00237 -0.00203 0.00004 2.86635 R27 2.09684 0.00064 -0.00142 -0.00056 -0.00198 2.09486 R28 2.18044 -0.00458 -0.00174 -0.01582 -0.01694 2.16350 A1 1.92569 0.00048 0.00170 0.00218 0.00264 1.92833 A2 2.31526 -0.00075 0.00675 0.00640 0.00940 2.32466 A3 1.12617 -0.00269 -0.02174 -0.00113 -0.02382 1.10235 A4 1.50593 0.00150 -0.02562 -0.00139 -0.02781 1.47812 A5 2.01432 0.00125 0.00229 0.00505 0.00584 2.02016 A6 1.68544 0.00250 -0.00106 -0.00495 -0.00646 1.67899 A7 1.57834 -0.00032 -0.00567 -0.00601 -0.01062 1.56771 A8 2.08874 -0.00329 -0.00916 -0.04058 -0.04825 2.04049 A9 1.82473 -0.00462 -0.00223 -0.04236 -0.04435 1.78038 A10 1.82651 -0.00035 0.00272 -0.00367 -0.00081 1.82570 A11 1.94143 -0.00093 0.00274 -0.01333 -0.01084 1.93059 A12 1.98183 0.00015 -0.00564 -0.00502 -0.01098 1.97085 A13 1.81824 -0.00187 -0.00047 0.00656 0.00572 1.82396 A14 1.97310 0.00258 -0.01155 0.01525 0.00394 1.97703 A15 1.94741 0.00076 0.00022 0.00488 0.00517 1.95258 A16 1.94020 0.00276 -0.00095 -0.00571 -0.00735 1.93285 A17 2.32123 -0.00249 0.00595 0.00381 0.00834 2.32956 A18 1.45008 0.00241 -0.03040 0.04606 0.01388 1.46395 A19 2.01797 -0.00024 0.00119 0.00124 0.00140 2.01937 A20 1.54963 -0.00047 0.00632 -0.01353 -0.00715 1.54248 A21 1.77724 -0.00192 -0.01071 -0.02814 -0.03726 1.73997 A22 1.90818 -0.00082 -0.00491 0.00561 0.00048 1.90866 A23 2.02261 -0.00129 0.00021 -0.00363 -0.00383 2.01878 A24 2.06617 0.00241 0.00539 0.01152 0.01603 2.08220 A25 2.19357 -0.00108 -0.00380 -0.00674 -0.01142 2.18215 A26 1.98521 -0.00233 -0.00145 0.00467 0.00271 1.98791 A27 1.92186 0.01166 0.00299 0.03327 0.03661 1.95847 A28 1.96835 -0.00364 -0.00035 0.00331 0.00192 1.97027 A29 1.97714 -0.00122 -0.00360 0.01116 0.00679 1.98393 A30 1.91754 0.00814 0.00511 0.03240 0.03708 1.95462 A31 1.96021 -0.00156 -0.00075 0.00794 0.00629 1.96650 A32 2.01810 -0.00333 -0.00247 -0.00775 -0.01017 2.00794 A33 2.19679 -0.00003 -0.00433 -0.00670 -0.01168 2.18510 A34 2.06716 0.00340 0.00824 0.01534 0.02294 2.09010 A35 2.00937 0.00488 -0.01058 -0.01011 -0.02186 1.98751 A36 1.72406 -0.00037 0.02296 -0.00015 0.02385 1.74791 A37 1.93410 -0.00689 -0.00081 -0.01882 -0.01986 1.91423 A38 1.90913 -0.00127 0.00746 0.02236 0.02986 1.93898 A39 1.97412 0.00017 -0.00688 0.00852 0.00147 1.97558 A40 1.89390 0.00363 -0.00737 -0.00117 -0.00962 1.88428 A41 2.10580 -0.01472 -0.01556 -0.06749 -0.08291 2.02289 A42 1.20542 -0.01218 0.00332 -0.02961 -0.02760 1.17783 A43 1.73436 -0.00097 0.00269 -0.00554 -0.00319 1.73117 A44 2.45486 0.00861 0.01091 0.04322 0.05359 2.50845 A45 1.95689 -0.00126 -0.00682 -0.00804 -0.01504 1.94184 A46 2.01966 0.00596 -0.00760 -0.01827 -0.02265 1.99701 A47 1.75228 0.00230 0.02006 0.01904 0.03870 1.79098 A48 1.96318 -0.00321 -0.00368 0.00025 -0.00763 1.95554 A49 1.85929 -0.00162 -0.00611 -0.00848 -0.01505 1.84424 A50 1.89202 -0.00226 0.00855 0.02001 0.02877 1.92079 D1 -0.01649 0.00231 -0.00059 0.03817 0.03828 0.02179 D2 2.13029 0.00174 -0.00416 0.02224 0.01857 2.14885 D3 -2.88776 -0.00261 -0.04150 -0.02717 -0.06939 -2.95715 D4 -0.74098 -0.00317 -0.04507 -0.04310 -0.08911 -0.83008 D5 1.51287 0.00396 -0.01082 0.03084 0.01982 1.53269 D6 -2.62354 0.00339 -0.01439 0.01491 0.00011 -2.62343 D7 1.53829 0.00249 -0.01610 0.03107 0.01626 1.55455 D8 -2.59812 0.00192 -0.01967 0.01514 -0.00346 -2.60157 D9 -0.04982 -0.00090 -0.01824 -0.00799 -0.02707 -0.07689 D10 2.87258 0.00276 0.01608 0.04532 0.06067 2.93325 D11 -1.18820 0.00110 0.00535 -0.00493 0.00084 -1.18736 D12 -1.55423 -0.00237 0.01114 -0.00424 0.00666 -1.54758 D13 0.54613 -0.00074 -0.01148 -0.02352 -0.03513 0.51100 D14 -1.37744 0.00070 -0.00328 -0.01580 -0.01926 -1.39669 D15 2.38638 -0.00598 -0.02021 -0.08929 -0.11182 2.27456 D16 2.45598 -0.00124 -0.00856 -0.01876 -0.02773 2.42825 D17 0.53241 0.00020 -0.00036 -0.01103 -0.01185 0.52056 D18 -1.98696 -0.00648 -0.01729 -0.08453 -0.10441 -2.09137 D19 -1.65865 0.00053 -0.01146 -0.03757 -0.04893 -1.70757 D20 2.70097 0.00197 -0.00327 -0.02984 -0.03305 2.66792 D21 0.18160 -0.00471 -0.02020 -0.10334 -0.12561 0.05599 D22 0.06918 -0.00258 0.01716 -0.04950 -0.03279 0.03639 D23 2.18652 -0.00143 0.01045 -0.03083 -0.02046 2.16606 D24 -2.05121 -0.00128 0.01515 -0.02773 -0.01282 -2.06403 D25 0.06613 -0.00013 0.00844 -0.00905 -0.00049 0.06564 D26 -0.10489 0.00212 -0.02952 0.04940 0.01974 -0.08515 D27 2.93657 0.00256 0.01746 0.04066 0.05895 2.99552 D28 -1.60580 0.00208 -0.02443 0.04493 0.02098 -1.58482 D29 -2.23923 -0.00025 -0.01530 0.02421 0.00845 -2.23079 D30 0.80223 0.00020 0.03168 0.01546 0.04766 0.84989 D31 2.54304 -0.00028 -0.01022 0.01973 0.00968 2.55273 D32 0.09822 -0.00060 0.03027 -0.02652 0.00403 0.10224 D33 -2.96220 -0.00078 -0.00861 -0.01967 -0.02810 -2.99030 D34 1.53121 0.00160 0.00014 0.01810 0.01670 1.54791 D35 0.12379 0.00392 -0.01455 -0.03529 -0.05046 0.07333 D36 -1.82210 0.00124 -0.01491 -0.02815 -0.04300 -1.86510 D37 2.43751 0.00174 -0.01682 -0.02421 -0.04060 2.39691 D38 3.14016 -0.00276 -0.00025 -0.03222 -0.03272 3.10743 D39 -0.91422 0.00022 0.00062 0.00393 0.00435 -0.90987 D40 0.04006 -0.00377 -0.02370 -0.06042 -0.08473 -0.04467 D41 2.26887 -0.00080 -0.02283 -0.02427 -0.04765 2.22121 D42 -0.00568 -0.00128 -0.00134 -0.01360 -0.01493 -0.02061 D43 -3.09508 -0.00208 -0.02268 -0.03474 -0.05650 3.13161 D44 3.09097 -0.00008 0.02476 0.01744 0.04121 3.13217 D45 0.00157 -0.00089 0.00343 -0.00369 -0.00036 0.00121 D46 -1.39467 -0.00045 0.01965 0.02943 0.04808 -1.34660 D47 2.85832 -0.00071 0.00107 0.00730 0.00786 2.86617 D48 0.87334 -0.00228 -0.00125 0.01501 0.01410 0.88745 D49 0.84342 0.00311 0.01987 0.06573 0.08494 0.92835 D50 -1.18678 0.00285 0.00130 0.04361 0.04472 -1.14206 D51 3.11143 0.00128 -0.00103 0.05132 0.05096 -3.12079 D52 3.12837 0.00129 0.00620 0.03754 0.04379 -3.11102 D53 -0.06132 0.00194 0.02505 0.05638 0.08189 0.02057 D54 0.92038 -0.00223 0.00584 -0.00762 -0.00176 0.91862 D55 -2.26931 -0.00158 0.02469 0.01122 0.03633 -2.23298 D56 -2.48282 0.00655 -0.01080 0.04711 0.03635 -2.44647 D57 -0.87932 0.00111 -0.00376 0.03208 0.02786 -0.85147 D58 1.40426 0.00084 -0.02436 0.00709 -0.01752 1.38674 D59 -2.84732 0.00223 -0.00488 0.03487 0.03091 -2.81641 D60 1.58286 0.00295 -0.00948 0.00079 -0.00878 1.57408 D61 -3.09683 -0.00249 -0.00244 -0.01424 -0.01727 -3.11410 D62 -0.81325 -0.00276 -0.02305 -0.03924 -0.06265 -0.87590 D63 1.21836 -0.00137 -0.00356 -0.01145 -0.01422 1.20414 D64 -0.66129 0.00995 0.00106 0.05687 0.05705 -0.60424 D65 -2.76711 0.00512 -0.00038 0.05968 0.05715 -2.70996 D66 1.35502 0.00337 0.00808 0.03562 0.04237 1.39738 D67 1.24330 -0.01280 0.00633 -0.06627 -0.06030 1.18300 D68 0.00227 0.00076 0.00185 -0.03193 -0.02897 -0.02670 D69 -2.30973 -0.00357 0.02353 0.00140 0.02274 -2.28699 D70 1.90288 0.00202 0.01907 -0.01779 0.00149 1.90437 D71 -2.75337 -0.01201 -0.01602 -0.08979 -0.10617 -2.85954 D72 2.28878 0.00155 -0.02050 -0.05545 -0.07484 2.21395 D73 -0.02321 -0.00278 0.00117 -0.02212 -0.02313 -0.04634 D74 -2.09380 0.00281 -0.00329 -0.04131 -0.04438 -2.13818 D75 -0.63170 -0.01095 -0.01647 -0.05665 -0.07406 -0.70576 D76 -1.87273 0.00261 -0.02095 -0.02232 -0.04273 -1.91545 D77 2.09846 -0.00172 0.00072 0.01102 0.00898 2.10744 D78 0.02788 0.00387 -0.00374 -0.00817 -0.01227 0.01561 Item Value Threshold Converged? Maximum Force 0.021834 0.000450 NO RMS Force 0.004420 0.000300 NO Maximum Displacement 0.169624 0.001800 NO RMS Displacement 0.046882 0.001200 NO Predicted change in Energy=-1.401603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942216 -0.742916 -0.921493 2 6 0 -1.573793 -0.204608 -0.569002 3 6 0 -1.541587 -0.205014 0.949460 4 6 0 -2.870342 -0.791318 1.355272 5 8 0 -3.675128 -1.012223 0.237265 6 1 0 -0.776324 -0.836365 -1.019530 7 1 0 -0.688256 -0.781118 1.370922 8 8 0 -3.337544 -1.146434 2.419415 9 8 0 -3.448307 -1.108670 -1.962437 10 6 0 -0.258618 1.941098 0.923715 11 6 0 -1.480317 1.365159 1.542671 12 6 0 -1.437727 1.366095 -1.046312 13 6 0 -0.239124 1.956157 -0.391894 14 1 0 -1.383812 1.362652 -2.155250 15 1 0 0.574216 2.350331 -1.004925 16 1 0 0.537802 2.322905 1.567231 17 1 0 -1.451295 1.335578 2.650017 18 6 0 -2.763158 2.003812 0.996465 19 1 0 -2.977696 3.009072 1.414634 20 1 0 -3.517919 1.255348 1.341192 21 6 0 -2.739833 1.980187 -0.519976 22 1 0 -2.989148 2.968699 -0.955379 23 1 0 -3.524385 1.205861 -0.829230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512153 0.000000 3 C 2.398242 1.518804 0.000000 4 C 2.278413 2.393344 1.507987 0.000000 5 O 1.397286 2.391216 2.389729 1.395141 0.000000 6 H 2.170122 1.112676 2.204802 3.166484 3.164415 7 H 3.215114 2.209037 1.112520 2.182165 3.203121 8 O 3.388330 3.595621 2.504497 1.215231 2.212183 9 O 1.213865 2.504554 3.596015 3.382595 2.213468 10 C 4.220240 2.926080 2.500494 3.804398 4.567916 11 C 3.557138 2.632882 1.679611 2.572485 3.489015 12 C 2.593645 1.647254 2.542101 3.531915 3.508551 13 C 3.856447 2.545902 2.857674 4.186230 4.584021 14 H 2.895548 2.237985 3.481622 4.378712 4.076063 15 H 4.684061 3.366257 3.850458 5.225463 5.559382 16 H 5.263415 3.925640 3.331047 4.621554 5.535401 17 H 4.393025 3.570611 2.296404 2.865963 4.034721 18 C 3.354868 2.956754 2.524551 2.820104 3.241071 19 H 4.419973 4.029081 3.550936 3.802370 4.247755 20 H 3.073148 3.091915 2.488372 2.146718 2.526905 21 C 2.759976 2.476971 2.893119 3.348855 3.225324 22 H 3.712067 3.496054 3.974456 4.414856 4.211973 23 H 2.035968 2.421146 3.014265 3.031261 2.465772 6 7 8 9 10 6 H 0.000000 7 H 2.392712 0.000000 8 O 4.299109 2.872546 0.000000 9 O 2.846527 4.340098 4.383415 0.000000 10 C 3.429070 2.791961 4.609746 5.273052 0.000000 11 C 3.450679 2.294202 3.244391 4.720020 1.485719 12 C 2.299782 3.318923 4.683308 3.317556 2.366841 13 C 2.912162 3.286627 5.208622 4.707295 1.315839 14 H 2.548446 4.184906 5.571368 3.225949 3.328767 15 H 3.461098 4.128494 6.265408 5.390937 2.140265 16 H 4.289435 3.343160 5.270753 6.334298 1.092783 17 H 4.317233 2.588188 3.125939 5.589020 2.183862 18 C 4.009782 3.493032 3.504105 4.348801 2.506382 19 H 5.055549 4.428204 4.290374 5.346202 2.962255 20 H 4.179068 3.486412 2.638874 4.062929 3.356722 21 C 3.469566 3.925465 4.332787 3.481906 2.870924 22 H 4.402183 4.976637 5.333379 4.224918 3.470268 23 H 3.429102 4.102728 4.015208 2.578178 3.778707 11 12 13 14 15 11 C 0.000000 12 C 2.589333 0.000000 13 C 2.373263 1.487645 0.000000 14 H 3.699180 1.110253 2.184487 0.000000 15 H 3.417881 2.240166 1.092108 2.476415 0.000000 16 H 2.233984 3.413035 2.139226 4.297855 2.572560 17 H 1.108122 3.696480 3.332822 4.805817 4.300118 18 C 1.533591 2.517219 2.881069 3.499569 3.906878 19 H 2.227328 3.335736 3.445570 4.242079 4.347905 20 H 2.050482 3.168539 3.774284 4.097686 4.842398 21 C 2.493823 1.532847 2.504103 2.212298 3.369733 22 H 3.329890 2.232379 2.984190 2.568303 3.616959 23 H 3.135204 2.104030 3.398110 2.522888 4.259015 16 17 18 19 20 16 H 0.000000 17 H 2.470577 0.000000 18 C 3.365105 2.213991 0.000000 19 H 3.585085 2.580049 1.109703 0.000000 20 H 4.199958 2.447528 1.117452 1.836514 0.000000 21 C 3.900870 3.482056 1.516805 2.204064 2.143539 22 H 4.384061 4.246288 2.189012 2.370384 2.913659 23 H 4.846873 4.052121 2.132921 2.930079 2.170995 21 22 23 21 C 0.000000 22 H 1.108553 0.000000 23 H 1.144876 1.846616 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 -1.407458 1.111596 -0.173556 2 6 0 -0.121279 0.783388 -0.897867 3 6 0 -0.058261 -0.734107 -0.897855 4 6 0 -1.335451 -1.165167 -0.221838 5 8 0 -2.043199 -0.058814 0.248795 6 1 0 -0.127176 1.216856 -1.922620 7 1 0 0.038973 -1.170073 -1.916766 8 8 0 -1.874412 -2.242547 -0.061967 9 8 0 -2.038904 2.137625 -0.025202 10 6 0 2.416612 -0.632224 -0.555664 11 6 0 1.220578 -1.275462 0.046921 12 6 0 1.174361 1.312346 -0.028978 13 6 0 2.403146 0.683254 -0.583431 14 1 0 1.173901 2.420825 -0.091711 15 1 0 3.202059 1.312692 -0.981233 16 1 0 3.231021 -1.259133 -0.927009 17 1 0 1.247177 -2.383033 0.024287 18 6 0 0.899658 -0.714827 1.437820 19 1 0 1.560630 -1.100985 2.241211 20 1 0 -0.146306 -1.087390 1.563738 21 6 0 0.852735 0.800129 1.379500 22 1 0 1.454616 1.266366 2.185262 23 1 0 -0.250626 1.080205 1.501533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069820 0.9096264 0.6821486 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9757830128 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) = -0.126527672512 A.U. after 13 cycles Convg = 0.3918D-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 0.015918623 -0.012766292 0.007634084 2 6 0.010545572 0.049322472 -0.011216386 3 6 0.001270520 0.042024437 0.029009185 4 6 0.010388226 -0.006477186 -0.004171945 5 8 -0.006753113 -0.003562426 -0.001116321 6 1 0.000826413 0.002940144 -0.002363482 7 1 -0.000144945 0.001745191 0.001475408 8 8 -0.005307025 -0.001370229 0.011522553 9 8 -0.008115838 0.000408958 -0.013827357 10 6 -0.001660816 0.003626322 0.041308031 11 6 0.001173750 -0.043652778 -0.021301882 12 6 -0.009878614 -0.041560826 0.004719665 13 6 -0.002962985 -0.003894011 -0.039250905 14 1 -0.000417377 0.002335160 -0.002360956 15 1 0.001388454 0.000675282 -0.003147604 16 1 0.001752902 0.000789366 0.002789763 17 1 -0.000815424 -0.001840372 0.001562845 18 6 0.015535236 -0.012229843 0.003817854 19 1 0.002470217 0.001239689 0.000679164 20 1 -0.018972057 0.011238316 0.003919313 21 6 -0.003743929 -0.012865598 -0.003942614 22 1 0.003282626 0.001752567 -0.002511638 23 1 -0.005780415 0.022121655 -0.003226774 ------------------------------------------------------------------- Cartesian Forces: Max 0.049322472 RMS 0.015046016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046533627 RMS 0.007312653 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= -1.31D-02 DEPred=-1.40D-02 R= 9.35D-01 SS= 1.41D+00 RLast= 6.23D-01 DXNew= 5.0454D+00 1.8688D+00 Trust test= 9.35D-01 RLast= 6.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01444 0.01612 0.01906 0.02029 0.02141 Eigenvalues --- 0.02317 0.02485 0.02539 0.02791 0.02936 Eigenvalues --- 0.03558 0.03941 0.04060 0.04368 0.04779 Eigenvalues --- 0.05450 0.06386 0.07124 0.07434 0.07634 Eigenvalues --- 0.08191 0.08781 0.10134 0.10724 0.10854 Eigenvalues --- 0.11086 0.11219 0.12802 0.15881 0.15984 Eigenvalues --- 0.16240 0.17241 0.18243 0.19263 0.20672 Eigenvalues --- 0.22269 0.23098 0.26652 0.27942 0.29909 Eigenvalues --- 0.30602 0.30997 0.31015 0.32291 0.33547 Eigenvalues --- 0.33560 0.33686 0.33735 0.34711 0.34791 Eigenvalues --- 0.39875 0.41466 0.43735 0.49444 0.50239 Eigenvalues --- 0.55504 0.57377 0.69475 0.79904 0.96447 Eigenvalues --- 1.279711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.82155529D-02 EMin= 1.44388520D-02 Quartic linear search produced a step of 0.21152. Iteration 1 RMS(Cart)= 0.03667833 RMS(Int)= 0.00816681 Iteration 2 RMS(Cart)= 0.00849704 RMS(Int)= 0.00113884 Iteration 3 RMS(Cart)= 0.00004499 RMS(Int)= 0.00113848 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113848 Iteration 1 RMS(Cart)= 0.00031724 RMS(Int)= 0.00014146 Iteration 2 RMS(Cart)= 0.00009435 RMS(Int)= 0.00015583 Iteration 3 RMS(Cart)= 0.00002965 RMS(Int)= 0.00016556 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00016908 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00017023 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00017061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85755 0.01318 -0.00970 -0.01186 -0.02064 2.83691 R2 2.64049 0.00661 -0.00257 0.01795 0.01568 2.65617 R3 2.29387 0.01512 -0.00388 0.01685 0.01297 2.30684 R4 5.21560 -0.01038 0.03595 0.09601 0.12963 5.34523 R5 3.84742 0.01422 0.05864 0.22564 0.28406 4.13149 R6 2.87012 0.01310 -0.00163 0.01759 0.01506 2.88518 R7 2.10265 -0.00012 0.00195 0.00829 0.01024 2.11290 R8 3.11286 -0.04085 0.00000 0.00000 0.00000 3.11286 R9 2.84968 0.00091 -0.00699 -0.00487 -0.01244 2.83725 R10 2.10236 -0.00046 0.00175 0.00276 0.00451 2.10687 R11 3.17401 -0.04653 0.00000 0.00000 0.00000 3.17400 R12 2.63643 0.00591 -0.00204 0.01865 0.01770 2.65413 R13 2.29645 0.01253 -0.00409 0.01178 0.00769 2.30415 R14 4.05671 0.00533 0.05796 0.21576 0.27364 4.33035 R15 2.80760 -0.00054 -0.00202 -0.00180 -0.00433 2.80327 R16 2.48658 0.04088 -0.01384 0.08288 0.06893 2.55551 R17 2.06506 0.00320 -0.00182 0.00384 0.00201 2.06707 R18 2.09405 0.00159 -0.00059 0.00604 0.00545 2.09950 R19 2.89807 0.00185 -0.00616 -0.02352 -0.03022 2.86785 R20 2.81124 -0.00217 -0.00113 0.01061 0.00989 2.82113 R21 2.09807 0.00233 0.00013 0.00606 0.00618 2.10426 R22 2.89666 -0.00312 -0.00155 -0.01781 -0.01827 2.87839 R23 2.06379 0.00304 -0.00245 0.00240 -0.00005 2.06373 R24 2.09703 0.00090 0.00062 0.00311 0.00372 2.10075 R25 2.11168 0.00889 -0.00377 0.00850 0.00560 2.11728 R26 2.86635 0.01087 0.00001 0.03040 0.03060 2.89695 R27 2.09486 0.00181 -0.00042 0.00394 0.00352 2.09838 R28 2.16350 -0.00291 -0.00358 -0.00952 -0.01227 2.15123 A1 1.92833 -0.00152 0.00056 0.00368 0.00362 1.93196 A2 2.32466 0.00405 0.00199 0.00100 -0.00111 2.32355 A3 1.10235 -0.00693 -0.00504 -0.02542 -0.03062 1.07173 A4 1.47812 -0.00341 -0.00588 -0.01864 -0.02653 1.45159 A5 2.02016 -0.00188 0.00124 0.00595 0.00646 2.02662 A6 1.67899 0.00435 -0.00137 0.00524 0.00326 1.68225 A7 1.56771 0.00177 -0.00225 -0.00187 -0.00390 1.56382 A8 2.04049 -0.00070 -0.01021 -0.04150 -0.05158 1.98891 A9 1.78038 -0.00209 -0.00938 -0.04315 -0.05127 1.72911 A10 1.82570 -0.00321 -0.00017 -0.00510 -0.00557 1.82013 A11 1.93059 0.00209 -0.00229 0.00480 0.00232 1.93291 A12 1.97085 0.00070 -0.00232 0.00576 0.00336 1.97420 A13 1.82396 0.00192 0.00121 0.01095 0.01280 1.83676 A14 1.97703 0.00062 0.00083 0.02114 0.02181 1.99884 A15 1.95258 -0.00013 0.00109 0.00769 0.00832 1.96090 A16 1.93285 0.00073 -0.00155 -0.01009 -0.01206 1.92079 A17 2.32956 -0.00143 0.00176 0.00577 0.00616 2.33572 A18 1.46395 -0.00590 0.00294 -0.02755 -0.02557 1.43839 A19 2.01937 0.00089 0.00030 0.00747 0.00720 2.02657 A20 1.54248 0.00106 -0.00151 0.00972 0.00744 1.54992 A21 1.73997 0.00193 -0.00788 -0.03191 -0.03834 1.70163 A22 1.90866 0.00187 0.00010 -0.00097 -0.00113 1.90753 A23 2.01878 -0.00440 -0.00081 -0.01384 -0.01527 2.00351 A24 2.08220 0.00104 0.00339 0.00532 0.00879 2.09099 A25 2.18215 0.00335 -0.00241 0.00845 0.00613 2.18829 A26 1.98791 -0.00017 0.00057 0.00466 0.00523 1.99314 A27 1.95847 -0.00027 0.00774 -0.00774 0.00061 1.95907 A28 1.97027 0.00043 0.00041 0.00202 0.00187 1.97215 A29 1.98393 -0.00016 0.00144 -0.00219 -0.00105 1.98288 A30 1.95462 -0.00135 0.00784 -0.00458 0.00314 1.95776 A31 1.96650 0.00018 0.00133 -0.00091 0.00014 1.96664 A32 2.00794 -0.00081 -0.00215 0.00322 0.00111 2.00905 A33 2.18510 0.00221 -0.00247 -0.00055 -0.00355 2.18155 A34 2.09010 -0.00139 0.00485 -0.00234 0.00196 2.09206 A35 1.98751 -0.00051 -0.00462 -0.04495 -0.05117 1.93634 A36 1.74791 0.00242 0.00505 0.07856 0.08493 1.83284 A37 1.91423 0.00157 -0.00420 0.02025 0.01637 1.93061 A38 1.93898 -0.00206 0.00632 -0.00526 0.00199 1.94097 A39 1.97558 -0.00141 0.00031 -0.02312 -0.02264 1.95294 A40 1.88428 0.00047 -0.00203 -0.01304 -0.01895 1.86533 A41 2.02289 -0.01064 -0.01754 -0.08368 -0.10009 1.92280 A42 1.17783 -0.00860 -0.00584 -0.02942 -0.03516 1.14267 A43 1.73117 -0.00129 -0.00068 -0.00956 -0.01188 1.71929 A44 2.50845 0.00554 0.01133 0.05006 0.05987 2.56832 A45 1.94184 0.00441 -0.00318 -0.00426 -0.00837 1.93347 A46 1.99701 0.00027 -0.00479 -0.02777 -0.02741 1.96960 A47 1.79098 0.00095 0.00819 0.02210 0.02987 1.82085 A48 1.95554 -0.00135 -0.00161 -0.00285 -0.00878 1.94677 A49 1.84424 -0.00120 -0.00318 0.01765 0.01440 1.85864 A50 1.92079 -0.00322 0.00609 0.00120 0.00648 1.92727 D1 0.02179 0.00171 0.00810 0.02890 0.03791 0.05970 D2 2.14885 0.00174 0.00393 0.03530 0.03981 2.18866 D3 -2.95715 -0.00320 -0.01468 -0.05728 -0.07196 -3.02911 D4 -0.83008 -0.00318 -0.01885 -0.05088 -0.07006 -0.90015 D5 1.53269 0.00490 0.00419 0.02290 0.02725 1.55994 D6 -2.62343 0.00492 0.00002 0.02931 0.02915 -2.59428 D7 1.55455 0.00249 0.00344 0.01946 0.02316 1.57771 D8 -2.60157 0.00251 -0.00073 0.02587 0.02506 -2.57651 D9 -0.07689 -0.00235 -0.00573 -0.02899 -0.03561 -0.11250 D10 2.93325 0.00223 0.01283 0.04019 0.05294 2.98619 D11 -1.18736 0.00338 0.00018 -0.00347 -0.00377 -1.19113 D12 -1.54758 0.00057 0.00141 -0.00822 -0.00560 -1.55317 D13 0.51100 0.01048 -0.00743 0.03928 0.03193 0.54293 D14 -1.39669 0.00544 -0.00407 0.04101 0.03671 -1.35998 D15 2.27456 -0.00116 -0.02365 -0.05414 -0.08067 2.19390 D16 2.42825 0.00707 -0.00587 0.04252 0.03660 2.46485 D17 0.52056 0.00203 -0.00251 0.04424 0.04138 0.56194 D18 -2.09137 -0.00457 -0.02208 -0.05090 -0.07600 -2.16737 D19 -1.70757 0.00741 -0.01035 0.03419 0.02387 -1.68371 D20 2.66792 0.00237 -0.00699 0.03592 0.02865 2.69657 D21 0.05599 -0.00423 -0.02657 -0.05923 -0.08873 -0.03274 D22 0.03639 -0.00046 -0.00693 -0.01712 -0.02505 0.01134 D23 2.16606 0.00103 -0.00433 0.01181 0.00748 2.17353 D24 -2.06403 -0.00132 -0.00271 -0.02285 -0.02613 -2.09016 D25 0.06564 0.00017 -0.00010 0.00608 0.00640 0.07203 D26 -0.08515 -0.00096 0.00418 0.00157 0.00618 -0.07897 D27 2.99552 0.00320 0.01247 0.07023 0.08356 3.07909 D28 -1.58482 0.00028 0.00444 0.00041 0.00614 -1.57868 D29 -2.23079 -0.00288 0.00179 -0.03563 -0.03425 -2.26504 D30 0.84989 0.00127 0.01008 0.03303 0.04314 0.89302 D31 2.55273 -0.00164 0.00205 -0.03679 -0.03428 2.51844 D32 0.10224 0.00220 0.00085 0.01640 0.01723 0.11947 D33 -2.99030 -0.00105 -0.00594 -0.03895 -0.04505 -3.03535 D34 1.54791 -0.00377 0.00353 -0.00862 -0.00638 1.54153 D35 0.07333 0.00348 -0.01067 -0.01169 -0.02249 0.05084 D36 -1.86510 0.00245 -0.00910 -0.00226 -0.01111 -1.87622 D37 2.39691 0.00126 -0.00859 -0.00992 -0.01779 2.37912 D38 3.10743 0.00024 -0.00692 -0.01100 -0.01837 3.08906 D39 -0.90987 0.00044 0.00092 -0.01105 -0.01040 -0.92027 D40 -0.04467 0.00033 -0.01792 -0.01842 -0.03654 -0.08121 D41 2.22121 0.00053 -0.01008 -0.01846 -0.02856 2.19265 D42 -0.02061 0.00138 -0.00316 0.02252 0.01962 -0.00099 D43 3.13161 -0.00050 -0.01195 -0.01475 -0.02622 3.10538 D44 3.13217 0.00131 0.00872 0.03044 0.03895 -3.11206 D45 0.00121 -0.00057 -0.00008 -0.00683 -0.00690 -0.00569 D46 -1.34660 0.00148 0.01017 0.05432 0.06302 -1.28358 D47 2.86617 0.00269 0.00166 0.03326 0.03474 2.90091 D48 0.88745 0.00048 0.00298 0.00408 0.00701 0.89445 D49 0.92835 0.00137 0.01797 0.05571 0.07264 1.00099 D50 -1.14206 0.00258 0.00946 0.03465 0.04436 -1.09771 D51 -3.12079 0.00037 0.01078 0.00547 0.01663 -3.10417 D52 -3.11102 -0.00290 0.00926 -0.01947 -0.01022 -3.12124 D53 0.02057 -0.00111 0.01732 0.01562 0.03305 0.05362 D54 0.91862 -0.00181 -0.00037 -0.01218 -0.01230 0.90632 D55 -2.23298 -0.00002 0.00769 0.02291 0.03097 -2.20200 D56 -2.44647 0.00356 0.00769 0.01225 0.02046 -2.42601 D57 -0.85147 -0.00297 0.00589 -0.00814 -0.00297 -0.85444 D58 1.38674 -0.00071 -0.00371 -0.03957 -0.04420 1.34254 D59 -2.81641 -0.00386 0.00654 -0.03802 -0.03161 -2.84802 D60 1.57408 0.00480 -0.00186 0.02011 0.01905 1.59313 D61 -3.11410 -0.00172 -0.00365 -0.00029 -0.00439 -3.11849 D62 -0.87590 0.00053 -0.01325 -0.03171 -0.04561 -0.92151 D63 1.20414 -0.00261 -0.00301 -0.03017 -0.03302 1.17112 D64 -0.60424 0.00340 0.01207 0.00927 0.01898 -0.58526 D65 -2.70996 0.00355 0.01209 0.02003 0.02908 -2.68088 D66 1.39738 0.00637 0.00896 0.06166 0.06874 1.46613 D67 1.18300 -0.00725 -0.01275 -0.02365 -0.03533 1.14767 D68 -0.02670 0.00232 -0.00613 0.01143 0.00662 -0.02007 D69 -2.28699 -0.00065 0.00481 0.05535 0.05722 -2.22976 D70 1.90437 0.00476 0.00031 0.04441 0.04523 1.94959 D71 -2.85954 -0.00776 -0.02246 -0.08582 -0.10742 -2.96696 D72 2.21395 0.00181 -0.01583 -0.05074 -0.06546 2.14849 D73 -0.04634 -0.00116 -0.00489 -0.00681 -0.01486 -0.06120 D74 -2.13818 0.00425 -0.00939 -0.01776 -0.02686 -2.16503 D75 -0.70576 -0.01100 -0.01567 -0.11753 -0.13255 -0.83830 D76 -1.91545 -0.00143 -0.00904 -0.08245 -0.09059 -2.00604 D77 2.10744 -0.00440 0.00190 -0.03853 -0.03999 2.06745 D78 0.01561 0.00101 -0.00260 -0.04948 -0.05199 -0.03638 Item Value Threshold Converged? Maximum Force 0.041589 0.000450 NO RMS Force 0.005081 0.000300 NO Maximum Displacement 0.198327 0.001800 NO RMS Displacement 0.041097 0.001200 NO Predicted change in Energy=-1.199367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898418 -0.801609 -0.925797 2 6 0 -1.575379 -0.197303 -0.554215 3 6 0 -1.565981 -0.220646 0.972350 4 6 0 -2.871714 -0.848931 1.365467 5 8 0 -3.655241 -1.085573 0.224096 6 1 0 -0.733735 -0.777425 -1.007242 7 1 0 -0.690794 -0.745111 1.421791 8 8 0 -3.368826 -1.165703 2.432815 9 8 0 -3.398953 -1.123619 -1.991609 10 6 0 -0.258421 1.926753 0.929729 11 6 0 -1.482763 1.356714 1.543405 12 6 0 -1.474689 1.365696 -1.064455 13 6 0 -0.252131 1.933151 -0.422556 14 1 0 -1.434418 1.364395 -2.177251 15 1 0 0.548051 2.341979 -1.043207 16 1 0 0.535701 2.323822 1.568643 17 1 0 -1.455597 1.307805 2.653002 18 6 0 -2.747623 2.003179 1.009246 19 1 0 -2.872746 3.029239 1.418340 20 1 0 -3.579831 1.330299 1.340901 21 6 0 -2.752335 1.994427 -0.523720 22 1 0 -2.942616 3.007496 -0.936645 23 1 0 -3.576051 1.275253 -0.840259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501230 0.000000 3 C 2.390788 1.526773 0.000000 4 C 2.291907 2.406300 1.501407 0.000000 5 O 1.405585 2.391781 2.381804 1.404508 0.000000 6 H 2.166350 1.118097 2.218427 3.194654 3.185333 7 H 3.223037 2.233201 1.114905 2.184116 3.215328 8 O 3.410883 3.616158 2.505263 1.219302 2.228653 9 O 1.220729 2.499916 3.600027 3.409309 2.230802 10 C 4.225697 2.906558 2.514527 3.837132 4.594606 11 C 3.572030 2.612194 1.679611 2.612607 3.524911 12 C 2.596814 1.647255 2.583290 3.572222 3.524754 13 C 3.838620 2.511405 2.882847 4.218912 4.594781 14 H 2.898450 2.256771 3.528406 4.417633 4.086669 15 H 4.666271 3.346046 3.885698 5.261027 5.569725 16 H 5.271027 3.913982 3.353647 4.660270 5.567385 17 H 4.397631 3.544847 2.274409 2.883512 4.057866 18 C 3.410860 2.942905 2.518538 2.876947 3.313702 19 H 4.491218 3.998088 3.531047 3.878530 4.355479 20 H 3.185479 3.153230 2.568434 2.291522 2.662588 21 C 2.828573 2.487938 2.924416 3.415840 3.295583 22 H 3.809377 3.505186 3.995033 4.491856 4.313742 23 H 2.186288 2.500585 3.092514 3.142208 2.590872 6 7 8 9 10 6 H 0.000000 7 H 2.429627 0.000000 8 O 4.350685 2.893255 0.000000 9 O 2.862205 4.373636 4.424727 0.000000 10 C 3.360113 2.750986 4.636504 5.263261 0.000000 11 C 3.409017 2.249372 3.272746 4.724421 1.483427 12 C 2.268315 3.354313 4.714513 3.280106 2.402262 13 C 2.814432 3.281331 5.241167 4.659212 1.352315 14 H 2.539148 4.237463 5.603217 3.175544 3.369352 15 H 3.372678 4.140178 6.303054 5.337479 2.171471 16 H 4.226628 3.308203 5.307439 6.327854 1.093849 17 H 4.273950 2.513020 3.134832 5.591141 2.187692 18 C 3.981674 3.457432 3.529059 4.382491 2.491644 19 H 4.994948 4.359661 4.344283 5.399155 2.879047 20 H 4.249299 3.558147 2.732549 4.142469 3.399498 21 C 3.462904 3.942085 4.371222 3.506426 2.887334 22 H 4.382896 4.971417 5.380568 4.288042 3.443292 23 H 3.510004 4.186102 4.088303 2.666750 3.816278 11 12 13 14 15 11 C 0.000000 12 C 2.607888 0.000000 13 C 2.389925 1.492879 0.000000 14 H 3.720978 1.113525 2.190944 0.000000 15 H 3.433004 2.246120 1.092080 2.484332 0.000000 16 H 2.238332 3.448605 2.176735 4.339768 2.611942 17 H 1.111006 3.717956 3.361316 4.830630 4.329674 18 C 1.517601 2.515350 2.877923 3.505184 3.897283 19 H 2.178310 3.299426 3.384956 4.215302 4.270058 20 H 2.106988 3.196657 3.814027 4.120844 4.873077 21 C 2.508286 1.523180 2.503000 2.206356 3.359048 22 H 3.317665 2.206050 2.942314 2.552165 3.555141 23 H 3.173380 2.115222 3.414051 2.526279 4.264658 16 17 18 19 20 16 H 0.000000 17 H 2.484631 0.000000 18 C 3.346035 2.203363 0.000000 19 H 3.483922 2.548732 1.111671 0.000000 20 H 4.239877 2.496895 1.120417 1.841838 0.000000 21 C 3.911223 3.499220 1.532999 2.203845 2.145374 22 H 4.340802 4.240959 2.198447 2.356122 2.899354 23 H 4.879427 4.086594 2.153332 2.944890 2.181858 21 22 23 21 C 0.000000 22 H 1.110416 0.000000 23 H 1.138383 1.846943 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 -1.401562 1.134302 -0.203148 2 6 0 -0.107625 0.774789 -0.874094 3 6 0 -0.098026 -0.751940 -0.880462 4 6 0 -1.389134 -1.157412 -0.230189 5 8 0 -2.073110 -0.021187 0.232209 6 1 0 -0.056389 1.218313 -1.899180 7 1 0 0.030903 -1.209723 -1.888839 8 8 0 -1.928561 -2.230693 -0.020941 9 8 0 -1.978347 2.193750 -0.015881 10 6 0 2.399168 -0.670022 -0.597340 11 6 0 1.207188 -1.294907 0.026565 12 6 0 1.181183 1.312711 -0.000560 13 6 0 2.388349 0.682171 -0.611999 14 1 0 1.188612 2.425348 -0.044373 15 1 0 3.192827 1.310754 -0.999732 16 1 0 3.209020 -1.301019 -0.974814 17 1 0 1.201404 -2.405167 -0.013709 18 6 0 0.934457 -0.750647 1.416713 19 1 0 1.674128 -1.141642 2.148712 20 1 0 -0.102433 -1.094986 1.664956 21 6 0 0.902289 0.781919 1.399638 22 1 0 1.579755 1.212519 2.166871 23 1 0 -0.175415 1.084862 1.606266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888507 0.9044167 0.6744856 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3104335672 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) = -0.137515731972 A.U. after 13 cycles Convg = 0.4773D-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 -0.002518311 -0.007524089 0.000564013 2 6 0.013545243 0.040550624 -0.011145445 3 6 0.012855156 0.047897918 0.021472276 4 6 -0.000910249 0.001670046 -0.005260715 5 8 0.002405679 -0.004691917 -0.001381753 6 1 -0.001254751 0.002234014 0.000575753 7 1 -0.001628113 -0.001725389 -0.002120524 8 8 -0.000732323 -0.000720016 -0.000192279 9 8 -0.001561332 0.001522488 0.002319560 10 6 -0.002952996 0.002213433 -0.012051328 11 6 -0.001776865 -0.052649818 -0.016067601 12 6 0.000815704 -0.043900672 0.014621184 13 6 -0.007103812 0.000791354 0.009473474 14 1 -0.000285009 0.000572223 0.000252182 15 1 0.001227153 -0.000859268 -0.001271269 16 1 0.000780769 -0.000883740 -0.000063992 17 1 -0.000313173 0.000364966 0.000935033 18 6 0.004062613 -0.003322134 -0.008241434 19 1 -0.001196935 0.001658449 0.000382393 20 1 -0.008952878 0.008234673 0.004973375 21 6 -0.002558925 -0.008678174 0.005972725 22 1 0.001147628 0.001147086 -0.001507260 23 1 -0.003094275 0.016097940 -0.002238370 ------------------------------------------------------------------- Cartesian Forces: Max 0.052649818 RMS 0.012726395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046154144 RMS 0.005658062 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= -1.10D-02 DEPred=-1.20D-02 R= 9.16D-01 SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D+00 1.8237D+00 Trust test= 9.16D-01 RLast= 6.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01316 0.01731 0.01913 0.02051 0.02118 Eigenvalues --- 0.02305 0.02469 0.02549 0.02751 0.02998 Eigenvalues --- 0.03528 0.03875 0.04170 0.04385 0.04873 Eigenvalues --- 0.05504 0.06067 0.07068 0.07264 0.07802 Eigenvalues --- 0.08256 0.09044 0.09842 0.10878 0.10972 Eigenvalues --- 0.11202 0.11646 0.12743 0.15878 0.15972 Eigenvalues --- 0.16186 0.17169 0.18328 0.19303 0.20685 Eigenvalues --- 0.22377 0.23812 0.26852 0.28378 0.29982 Eigenvalues --- 0.30912 0.31012 0.31064 0.32828 0.33549 Eigenvalues --- 0.33586 0.33690 0.33781 0.34676 0.34788 Eigenvalues --- 0.39618 0.41285 0.42813 0.49814 0.49914 Eigenvalues --- 0.55241 0.60614 0.70575 0.81100 0.97097 Eigenvalues --- 1.276011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.62938490D-03 EMin= 1.31554703D-02 Quartic linear search produced a step of 0.28561. Iteration 1 RMS(Cart)= 0.02891137 RMS(Int)= 0.00411657 Iteration 2 RMS(Cart)= 0.00411227 RMS(Int)= 0.00089145 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00089141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089141 Iteration 1 RMS(Cart)= 0.00024658 RMS(Int)= 0.00010540 Iteration 2 RMS(Cart)= 0.00007043 RMS(Int)= 0.00011596 Iteration 3 RMS(Cart)= 0.00002181 RMS(Int)= 0.00012300 Iteration 4 RMS(Cart)= 0.00000688 RMS(Int)= 0.00012552 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.00012635 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00012661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83691 0.01321 -0.00590 0.02575 0.02070 2.85762 R2 2.65617 -0.00437 0.00448 -0.01095 -0.00665 2.64952 R3 2.30684 -0.00179 0.00370 -0.00568 -0.00198 2.30487 R4 5.34523 -0.00989 0.03702 0.05908 0.09444 5.43967 R5 4.13149 0.00961 0.08113 0.16231 0.24258 4.37407 R6 2.88518 -0.00041 0.00430 -0.00482 -0.00124 2.88395 R7 2.11290 -0.00234 0.00293 -0.00494 -0.00202 2.11088 R8 3.11286 -0.03883 0.00000 0.00000 0.00000 3.11286 R9 2.83725 0.00608 -0.00355 0.00646 0.00237 2.83962 R10 2.10687 -0.00132 0.00129 -0.00358 -0.00229 2.10457 R11 3.17400 -0.04615 0.00000 0.00000 0.00000 3.17401 R12 2.65413 0.00026 0.00506 -0.00422 0.00159 2.65572 R13 2.30415 0.00032 0.00220 -0.00300 -0.00081 2.30334 R14 4.33035 0.00240 0.07815 0.15376 0.23199 4.56234 R15 2.80327 -0.00015 -0.00124 0.00362 0.00206 2.80533 R16 2.55551 -0.01055 0.01969 -0.02588 -0.00640 2.54910 R17 2.06707 0.00021 0.00058 0.00090 0.00148 2.06855 R18 2.09950 0.00091 0.00156 0.00434 0.00590 2.10539 R19 2.86785 0.00153 -0.00863 0.01086 0.00201 2.86986 R20 2.82113 -0.00633 0.00282 -0.01163 -0.00866 2.81247 R21 2.10426 -0.00026 0.00177 -0.00073 0.00104 2.10529 R22 2.87839 -0.00026 -0.00522 -0.00260 -0.00691 2.87148 R23 2.06373 0.00130 -0.00002 0.00417 0.00416 2.06789 R24 2.10075 0.00181 0.00106 0.00718 0.00824 2.10899 R25 2.11728 0.00084 0.00160 -0.00206 0.00073 2.11801 R26 2.89695 -0.00375 0.00874 -0.00582 0.00351 2.90046 R27 2.09838 0.00141 0.00101 0.00471 0.00572 2.10410 R28 2.15123 -0.00347 -0.00350 -0.01972 -0.02273 2.12851 A1 1.93196 0.00049 0.00103 -0.00270 -0.00186 1.93010 A2 2.32355 -0.00014 -0.00032 0.01475 0.01231 2.33586 A3 1.07173 -0.00219 -0.00875 0.00593 -0.00258 1.06915 A4 1.45159 -0.00033 -0.00758 0.00605 -0.00309 1.44851 A5 2.02662 -0.00034 0.00184 -0.01109 -0.00939 2.01723 A6 1.68225 0.00150 0.00093 0.00418 0.00443 1.68667 A7 1.56382 0.00138 -0.00111 0.01271 0.01141 1.57523 A8 1.98891 0.00064 -0.01473 -0.02171 -0.03657 1.95234 A9 1.72911 -0.00095 -0.01464 -0.03284 -0.04610 1.68301 A10 1.82013 -0.00012 -0.00159 0.00402 0.00230 1.82243 A11 1.93291 0.00007 0.00066 0.00705 0.00747 1.94039 A12 1.97420 0.00008 0.00096 0.00538 0.00626 1.98047 A13 1.83676 -0.00355 0.00366 -0.01033 -0.00646 1.83030 A14 1.99884 0.00039 0.00623 -0.01622 -0.00993 1.98891 A15 1.96090 0.00072 0.00238 -0.00333 -0.00106 1.95984 A16 1.92079 0.00471 -0.00345 0.01371 0.01031 1.93110 A17 2.33572 -0.00233 0.00176 -0.00148 -0.00014 2.33558 A18 1.43839 0.00191 -0.00730 0.02387 0.01529 1.45368 A19 2.02657 -0.00236 0.00206 -0.01182 -0.01008 2.01649 A20 1.54992 0.00037 0.00213 0.01497 0.01705 1.56697 A21 1.70163 -0.00068 -0.01095 -0.00962 -0.01949 1.68214 A22 1.90753 -0.00145 -0.00032 -0.00103 -0.00181 1.90571 A23 2.00351 0.00160 -0.00436 0.01079 0.00607 2.00958 A24 2.09099 -0.00053 0.00251 -0.00137 0.00129 2.09229 A25 2.18829 -0.00103 0.00175 -0.00912 -0.00721 2.18107 A26 1.99314 0.00147 0.00149 0.00092 0.00218 1.99532 A27 1.95907 -0.00279 0.00017 -0.02847 -0.02781 1.93127 A28 1.97215 0.00018 0.00053 0.00092 0.00094 1.97309 A29 1.98288 0.00065 -0.00030 0.00083 0.00026 1.98314 A30 1.95776 -0.00187 0.00090 -0.02642 -0.02576 1.93200 A31 1.96664 -0.00018 0.00004 0.00176 0.00166 1.96830 A32 2.00905 0.00117 0.00032 0.00169 0.00201 2.01105 A33 2.18155 0.00009 -0.00101 0.00053 -0.00062 2.18093 A34 2.09206 -0.00121 0.00056 -0.00162 -0.00120 2.09085 A35 1.93634 0.00347 -0.01461 -0.00798 -0.02356 1.91278 A36 1.83284 -0.00158 0.02426 0.03627 0.06090 1.89373 A37 1.93061 -0.00172 0.00468 -0.00399 0.00066 1.93127 A38 1.94097 -0.00176 0.00057 -0.01440 -0.01354 1.92743 A39 1.95294 -0.00138 -0.00647 -0.01765 -0.02442 1.92853 A40 1.86533 0.00290 -0.00541 0.01160 0.00416 1.86949 A41 1.92280 -0.01089 -0.02859 -0.07659 -0.10294 1.81986 A42 1.14267 -0.00779 -0.01004 -0.02302 -0.03299 1.10968 A43 1.71929 -0.00071 -0.00339 0.00000 -0.00414 1.71514 A44 2.56832 0.00400 0.01710 0.02261 0.03789 2.60621 A45 1.93347 0.00063 -0.00239 0.00611 0.00300 1.93647 A46 1.96960 0.00498 -0.00783 -0.01565 -0.01900 1.95059 A47 1.82085 -0.00004 0.00853 0.01456 0.02268 1.84354 A48 1.94677 -0.00228 -0.00251 -0.00542 -0.01107 1.93570 A49 1.85864 0.00030 0.00411 0.01299 0.01693 1.87557 A50 1.92727 -0.00377 0.00185 -0.00984 -0.00902 1.91825 D1 0.05970 -0.00025 0.01083 -0.01735 -0.00569 0.05401 D2 2.18866 -0.00019 0.01137 -0.00469 0.00733 2.19599 D3 -3.02911 -0.00056 -0.02055 -0.04064 -0.06147 -3.09058 D4 -0.90015 -0.00050 -0.02001 -0.02798 -0.04845 -0.94860 D5 1.55994 0.00038 0.00778 -0.00826 -0.00033 1.55962 D6 -2.59428 0.00044 0.00833 0.00441 0.01269 -2.58159 D7 1.57771 0.00104 0.00662 -0.00095 0.00568 1.58340 D8 -2.57651 0.00111 0.00716 0.01171 0.01870 -2.55781 D9 -0.11250 0.00072 -0.01017 0.02901 0.01815 -0.09435 D10 2.98619 0.00097 0.01512 0.04875 0.06345 3.04964 D11 -1.19113 0.00254 -0.00108 0.02091 0.01916 -1.17198 D12 -1.55317 0.00057 -0.00160 0.01753 0.01703 -1.53615 D13 0.54293 -0.00037 0.00912 0.00012 0.00899 0.55191 D14 -1.35998 -0.00136 0.01048 -0.00658 0.00347 -1.35651 D15 2.19390 -0.00420 -0.02304 -0.07168 -0.09735 2.09654 D16 2.46485 -0.00045 0.01045 -0.00570 0.00467 2.46952 D17 0.56194 -0.00144 0.01182 -0.01240 -0.00085 0.56109 D18 -2.16737 -0.00427 -0.02171 -0.07750 -0.10167 -2.26904 D19 -1.68371 0.00032 0.00682 -0.02514 -0.01811 -1.70181 D20 2.69657 -0.00067 0.00818 -0.03184 -0.02363 2.67294 D21 -0.03274 -0.00351 -0.02534 -0.09695 -0.12445 -0.15719 D22 0.01134 -0.00010 -0.00715 0.00040 -0.00750 0.00385 D23 2.17353 -0.00154 0.00214 -0.02169 -0.01964 2.15389 D24 -2.09016 -0.00015 -0.00746 -0.01371 -0.02161 -2.11176 D25 0.07203 -0.00159 0.00183 -0.03580 -0.03375 0.03828 D26 -0.07897 0.00035 0.00176 0.01620 0.01843 -0.06054 D27 3.07909 -0.00108 0.02387 -0.01622 0.00825 3.08734 D28 -1.57868 -0.00001 0.00175 -0.00669 -0.00420 -1.58288 D29 -2.26504 0.00189 -0.00978 0.04572 0.03584 -2.22919 D30 0.89302 0.00045 0.01232 0.01330 0.02567 0.91869 D31 2.51844 0.00153 -0.00979 0.02283 0.01322 2.53166 D32 0.11947 -0.00041 0.00492 -0.02723 -0.02236 0.09711 D33 -3.03535 0.00073 -0.01287 -0.00113 -0.01416 -3.04951 D34 1.54153 0.00141 -0.00182 0.00277 -0.00028 1.54125 D35 0.05084 0.00433 -0.00642 0.00714 0.00077 0.05161 D36 -1.87622 -0.00024 -0.00317 -0.00277 -0.00635 -1.88257 D37 2.37912 0.00212 -0.00508 0.00752 0.00249 2.38162 D38 3.08906 -0.00057 -0.00525 0.00940 0.00384 3.09290 D39 -0.92027 -0.00157 -0.00297 -0.01508 -0.01824 -0.93850 D40 -0.08121 0.00086 -0.01044 0.02038 0.00983 -0.07138 D41 2.19265 -0.00014 -0.00816 -0.00410 -0.01225 2.18040 D42 -0.00099 0.00018 0.00560 0.00079 0.00651 0.00552 D43 3.10538 0.00163 -0.00749 0.02052 0.01316 3.11855 D44 -3.11206 -0.00135 0.01112 -0.01107 -0.00001 -3.11207 D45 -0.00569 0.00009 -0.00197 0.00866 0.00665 0.00096 D46 -1.28358 -0.00034 0.01800 0.03287 0.04999 -1.23358 D47 2.90091 0.00086 0.00992 0.03262 0.04281 2.94372 D48 0.89445 -0.00086 0.00200 0.00137 0.00299 0.89744 D49 1.00099 -0.00065 0.02075 0.00894 0.02910 1.03009 D50 -1.09771 0.00055 0.01267 0.00868 0.02192 -1.07579 D51 -3.10417 -0.00117 0.00475 -0.02256 -0.01790 -3.12207 D52 -3.12124 0.00042 -0.00292 0.00041 -0.00253 -3.12378 D53 0.05362 -0.00097 0.00944 -0.01827 -0.00883 0.04479 D54 0.90632 0.00178 -0.00351 0.02091 0.01747 0.92379 D55 -2.20200 0.00039 0.00885 0.00223 0.01117 -2.19083 D56 -2.42601 0.00218 0.00584 -0.01415 -0.00786 -2.43386 D57 -0.85444 -0.00188 -0.00085 -0.02566 -0.02687 -0.88131 D58 1.34254 -0.00057 -0.01262 -0.04012 -0.05349 1.28905 D59 -2.84802 -0.00249 -0.00903 -0.05123 -0.06053 -2.90855 D60 1.59313 0.00309 0.00544 0.00645 0.01252 1.60565 D61 -3.11849 -0.00097 -0.00125 -0.00506 -0.00649 -3.12498 D62 -0.92151 0.00034 -0.01303 -0.01952 -0.03311 -0.95462 D63 1.17112 -0.00158 -0.00943 -0.03063 -0.04015 1.13097 D64 -0.58526 0.00327 0.00542 -0.00700 -0.00364 -0.58891 D65 -2.68088 0.00101 0.00831 -0.01163 -0.00480 -2.68568 D66 1.46613 0.00188 0.01963 0.01127 0.03040 1.49653 D67 1.14767 -0.00800 -0.01009 -0.01436 -0.02372 1.12394 D68 -0.02007 0.00058 0.00189 0.01026 0.01307 -0.00701 D69 -2.22976 -0.00473 0.01634 0.03034 0.04396 -2.18580 D70 1.94959 0.00099 0.01292 0.03725 0.05076 2.00035 D71 -2.96696 -0.00576 -0.03068 -0.04057 -0.07051 -3.03747 D72 2.14849 0.00281 -0.01870 -0.01595 -0.03372 2.11476 D73 -0.06120 -0.00250 -0.00424 0.00413 -0.00283 -0.06403 D74 -2.16503 0.00323 -0.00767 0.01104 0.00397 -2.16106 D75 -0.83830 -0.00686 -0.03786 -0.06144 -0.09889 -0.93719 D76 -2.00604 0.00172 -0.02587 -0.03682 -0.06210 -2.06814 D77 2.06745 -0.00359 -0.01142 -0.01673 -0.03120 2.03625 D78 -0.03638 0.00213 -0.01485 -0.00982 -0.02441 -0.06079 Item Value Threshold Converged? Maximum Force 0.010197 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.156382 0.001800 NO RMS Displacement 0.031614 0.001200 NO Predicted change in Energy=-4.287673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874897 -0.839510 -0.928108 2 6 0 -1.551337 -0.215483 -0.546680 3 6 0 -1.547389 -0.235801 0.979298 4 6 0 -2.855536 -0.869765 1.359862 5 8 0 -3.628230 -1.136031 0.216600 6 1 0 -0.696595 -0.772722 -1.001271 7 1 0 -0.675251 -0.768274 1.422194 8 8 0 -3.364255 -1.182532 2.422425 9 8 0 -3.399627 -1.123315 -1.991941 10 6 0 -0.285392 1.926036 0.923946 11 6 0 -1.497371 1.342414 1.551863 12 6 0 -1.496914 1.348140 -1.062014 13 6 0 -0.282346 1.926092 -0.424976 14 1 0 -1.458574 1.345079 -2.175423 15 1 0 0.517741 2.334092 -1.050152 16 1 0 0.511646 2.334842 1.553093 17 1 0 -1.464576 1.304533 2.664862 18 6 0 -2.752172 2.009521 1.016338 19 1 0 -2.816228 3.053512 1.405575 20 1 0 -3.641267 1.413052 1.347893 21 6 0 -2.753592 2.007166 -0.518516 22 1 0 -2.884351 3.038482 -0.917315 23 1 0 -3.607999 1.354760 -0.854723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512186 0.000000 3 C 2.401029 1.526118 0.000000 4 C 2.288252 2.400817 1.502661 0.000000 5 O 1.402067 2.396557 2.392075 1.405347 0.000000 6 H 2.180553 1.117028 2.221439 3.200843 3.195260 7 H 3.219849 2.224762 1.113691 2.183536 3.210729 8 O 3.403411 3.610740 2.505977 1.218876 2.222051 9 O 1.219684 2.515773 3.612026 3.405130 2.220377 10 C 4.217094 2.889890 2.503845 3.822586 4.588154 11 C 3.578914 2.614161 1.679611 2.602924 3.530747 12 C 2.588933 1.647254 2.584254 3.553932 3.514038 13 C 3.824005 2.492287 2.871602 4.198067 4.580737 14 H 2.886900 2.257601 3.529778 4.399463 4.072479 15 H 4.647218 3.321883 3.871405 5.239453 5.552971 16 H 5.263225 3.894754 3.343213 4.652393 5.565227 17 H 4.415354 3.554149 2.284866 2.892294 4.078202 18 C 3.451508 2.972486 2.548400 2.901548 3.361778 19 H 4.539288 4.012179 3.551231 3.923740 4.430042 20 H 3.292649 3.257199 2.690521 2.414285 2.788874 21 C 2.878549 2.527129 2.954535 3.437358 3.344409 22 H 3.878018 3.535899 4.013170 4.523357 4.389268 23 H 2.314659 2.605842 3.184279 3.227863 2.711490 6 7 8 9 10 6 H 0.000000 7 H 2.423563 0.000000 8 O 4.359593 2.898761 0.000000 9 O 2.900125 4.382304 4.414905 0.000000 10 C 3.340486 2.767589 4.624720 5.243987 0.000000 11 C 3.410797 2.268854 3.258602 4.717727 1.484516 12 C 2.267654 3.365356 4.693887 3.254715 2.397037 13 C 2.790576 3.290292 5.222011 4.633756 1.348926 14 H 2.538567 4.245315 5.582172 3.145524 3.364514 15 H 3.336060 4.142511 6.284531 5.309087 2.169930 16 H 4.200188 3.324935 5.305683 6.310640 1.094631 17 H 4.283143 2.542398 3.138956 5.596845 2.192608 18 C 4.004625 3.492057 3.541317 4.391309 2.469921 19 H 4.992576 4.380651 4.390716 5.415658 2.812170 20 H 4.355144 3.682521 2.822837 4.200719 3.421225 21 C 3.491714 3.973528 4.381349 3.519695 2.859946 22 H 4.395293 4.984457 5.403807 4.329074 3.373776 23 H 3.608869 4.276989 4.151742 2.734509 3.811790 11 12 13 14 15 11 C 0.000000 12 C 2.613883 0.000000 13 C 2.392668 1.488295 0.000000 14 H 3.727489 1.114073 2.187499 0.000000 15 H 3.437235 2.243007 1.094279 2.479960 0.000000 16 H 2.240773 3.441900 2.170313 4.331654 2.603252 17 H 1.114126 3.727271 3.366171 4.840458 4.334847 18 C 1.518666 2.516474 2.860837 3.507451 3.881759 19 H 2.165327 3.276870 3.323034 4.193508 4.202797 20 H 2.154736 3.226471 3.832575 4.145181 4.888383 21 C 2.511266 1.519521 2.474345 2.204716 3.330336 22 H 3.301091 2.191615 2.872323 2.546230 3.476786 23 H 3.201025 2.121248 3.401628 2.522771 4.244881 16 17 18 19 20 16 H 0.000000 17 H 2.490587 0.000000 18 C 3.323620 2.207384 0.000000 19 H 3.407784 2.543953 1.116031 0.000000 20 H 4.258931 2.546403 1.120801 1.837152 0.000000 21 C 3.880814 3.505589 1.534856 2.191093 2.150447 22 H 4.258030 4.225439 2.194367 2.323937 2.888964 23 H 4.871306 4.121197 2.159171 2.936257 2.203639 21 22 23 21 C 0.000000 22 H 1.113441 0.000000 23 H 1.126357 1.833713 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 -1.416179 1.131899 -0.214308 2 6 0 -0.116546 0.765818 -0.895223 3 6 0 -0.103752 -0.760246 -0.894206 4 6 0 -1.388770 -1.156171 -0.223415 5 8 0 -2.085154 -0.020060 0.223018 6 1 0 -0.057740 1.210565 -1.918206 7 1 0 0.000991 -1.212259 -1.906640 8 8 0 -1.925489 -2.225868 0.007540 9 8 0 -1.976508 2.188712 0.024030 10 6 0 2.381650 -0.658354 -0.608486 11 6 0 1.198902 -1.300368 0.018183 12 6 0 1.158055 1.313077 -0.006769 13 6 0 2.359935 0.690292 -0.625350 14 1 0 1.159130 2.426262 -0.051222 15 1 0 3.155221 1.325193 -1.027679 16 1 0 3.197683 -1.277500 -0.994446 17 1 0 1.207722 -2.413844 -0.018842 18 6 0 0.970777 -0.753725 1.416571 19 1 0 1.774413 -1.121684 2.097967 20 1 0 -0.033803 -1.099087 1.773977 21 6 0 0.941206 0.780755 1.399842 22 1 0 1.680922 1.200280 2.118569 23 1 0 -0.099001 1.101939 1.688791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860764 0.9028685 0.6755874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8685764852 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) = -0.142450829614 A.U. after 12 cycles Convg = 0.8993D-08 -V/T = 0.9970 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 0.001696314 0.000516014 0.003500606 2 6 0.000620062 0.040723403 -0.015483403 3 6 0.004056662 0.048819990 0.019566839 4 6 -0.001628063 0.000480049 -0.004657858 5 8 0.004571945 -0.002843381 0.001270391 6 1 -0.001695592 0.001984144 0.000665732 7 1 -0.001177039 -0.000211201 -0.000531257 8 8 -0.000769932 -0.000367269 0.001871053 9 8 0.000537208 0.000211287 -0.000618465 10 6 0.000857583 0.002517918 -0.006171602 11 6 -0.001605041 -0.052859892 -0.016644995 12 6 0.003600426 -0.045113423 0.013071749 13 6 -0.000317473 0.003036227 0.005613534 14 1 -0.000775703 0.000107240 0.000353432 15 1 0.000388747 -0.000870624 -0.000368585 16 1 0.000331609 -0.000997340 0.000237257 17 1 -0.000544130 -0.000517906 -0.001661715 18 6 0.002046090 -0.000946167 -0.008923957 19 1 -0.001758034 0.000227921 0.000984500 20 1 -0.002528001 0.004281840 0.005038502 21 6 -0.002200474 -0.006949203 0.006753971 22 1 0.000830808 0.000550317 -0.001251425 23 1 -0.004537970 0.008220055 -0.002614302 ------------------------------------------------------------------- Cartesian Forces: Max 0.052859892 RMS 0.012327700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047861414 RMS 0.005424320 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= -4.94D-03 DEPred=-4.29D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 5.0454D+00 1.4934D+00 Trust test= 1.15D+00 RLast= 4.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.01509 0.01921 0.02128 0.02140 Eigenvalues --- 0.02357 0.02474 0.02556 0.02816 0.03022 Eigenvalues --- 0.03468 0.03894 0.04325 0.04408 0.04945 Eigenvalues --- 0.05566 0.05840 0.06895 0.07334 0.07631 Eigenvalues --- 0.08299 0.09171 0.09631 0.10720 0.10927 Eigenvalues --- 0.10986 0.11935 0.12748 0.15888 0.15980 Eigenvalues --- 0.16131 0.17151 0.18328 0.19383 0.20676 Eigenvalues --- 0.22363 0.24044 0.26808 0.28694 0.30258 Eigenvalues --- 0.30943 0.30984 0.31047 0.32409 0.33548 Eigenvalues --- 0.33676 0.33697 0.33938 0.34595 0.34860 Eigenvalues --- 0.39758 0.41536 0.43010 0.49734 0.50475 Eigenvalues --- 0.54978 0.62816 0.69813 0.80378 0.96837 Eigenvalues --- 1.276501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.20447053D-03 EMin= 1.11051006D-02 Quartic linear search produced a step of 0.57176. Iteration 1 RMS(Cart)= 0.02751965 RMS(Int)= 0.00125117 Iteration 2 RMS(Cart)= 0.00082223 RMS(Int)= 0.00082875 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00082875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082875 Iteration 1 RMS(Cart)= 0.00018762 RMS(Int)= 0.00006288 Iteration 2 RMS(Cart)= 0.00004074 RMS(Int)= 0.00006840 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00007172 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00007285 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007322 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 0.00066 0.01184 -0.02377 -0.01107 2.84654 R2 2.64952 -0.00154 -0.00380 0.00150 -0.00279 2.64673 R3 2.30487 0.00026 -0.00113 0.00177 0.00064 2.30551 R4 5.43967 -0.00973 0.05400 0.00273 0.05510 5.49477 R5 4.37407 0.00421 0.13870 0.06696 0.20495 4.57903 R6 2.88395 0.00058 -0.00071 -0.00288 -0.00424 2.87971 R7 2.11088 -0.00256 -0.00115 -0.00763 -0.00878 2.10210 R8 3.11286 -0.03923 0.00000 0.00000 0.00000 3.11286 R9 2.83962 0.00129 0.00136 -0.00380 -0.00284 2.83678 R10 2.10457 -0.00103 -0.00131 -0.00300 -0.00431 2.10026 R11 3.17401 -0.04786 0.00000 0.00000 0.00000 3.17401 R12 2.65572 -0.00152 0.00091 -0.00618 -0.00481 2.65091 R13 2.30334 0.00205 -0.00046 0.00295 0.00249 2.30583 R14 4.56234 -0.00218 0.13264 0.06021 0.19243 4.75477 R15 2.80533 0.00206 0.00118 0.00288 0.00389 2.80922 R16 2.54910 -0.00629 -0.00366 0.00219 -0.00172 2.54738 R17 2.06855 0.00001 0.00085 0.00048 0.00133 2.06988 R18 2.10539 -0.00166 0.00337 -0.00680 -0.00343 2.10196 R19 2.86986 0.00316 0.00115 -0.00111 0.00020 2.87006 R20 2.81247 -0.00019 -0.00495 0.00561 0.00062 2.81309 R21 2.10529 -0.00038 0.00059 -0.00091 -0.00032 2.10497 R22 2.87148 0.00553 -0.00395 0.01628 0.01294 2.88442 R23 2.06789 0.00017 0.00238 0.00032 0.00269 2.07058 R24 2.10899 0.00066 0.00471 0.00230 0.00701 2.11600 R25 2.11801 0.00086 0.00042 -0.00165 -0.00005 2.11795 R26 2.90046 -0.00383 0.00201 -0.00960 -0.00666 2.89380 R27 2.10410 0.00086 0.00327 0.00356 0.00683 2.11093 R28 2.12851 0.00222 -0.01299 0.00722 -0.00500 2.12350 A1 1.93010 0.00043 -0.00106 0.00034 -0.00071 1.92938 A2 2.33586 -0.00097 0.00704 -0.01004 -0.00457 2.33128 A3 1.06915 -0.00629 -0.00147 -0.01025 -0.01132 1.05783 A4 1.44851 -0.00393 -0.00176 -0.00437 -0.00795 1.44056 A5 2.01723 0.00054 -0.00537 0.00970 0.00471 2.02194 A6 1.68667 0.00250 0.00253 0.01172 0.01376 1.70043 A7 1.57523 0.00215 0.00652 0.02036 0.02662 1.60185 A8 1.95234 0.00217 -0.02091 -0.00605 -0.02749 1.92484 A9 1.68301 0.00069 -0.02636 -0.01483 -0.03965 1.64336 A10 1.82243 0.00012 0.00132 0.00112 0.00233 1.82475 A11 1.94039 0.00009 0.00427 0.00083 0.00494 1.94532 A12 1.98047 -0.00043 0.00358 0.00048 0.00398 1.98445 A13 1.83030 -0.00165 -0.00369 0.00353 -0.00070 1.82960 A14 1.98891 0.00012 -0.00568 0.00936 0.00391 1.99282 A15 1.95984 0.00022 -0.00060 0.00405 0.00367 1.96351 A16 1.93110 0.00132 0.00590 -0.00711 -0.00099 1.93011 A17 2.33558 -0.00136 -0.00008 0.00047 0.00021 2.33579 A18 1.45368 -0.00424 0.00874 0.00751 0.01474 1.46842 A19 2.01649 0.00003 -0.00576 0.00667 0.00078 2.01727 A20 1.56697 0.00219 0.00975 0.01450 0.02456 1.59153 A21 1.68214 0.00141 -0.01114 -0.01344 -0.02368 1.65846 A22 1.90571 -0.00041 -0.00104 0.00428 0.00234 1.90806 A23 2.00958 0.00017 0.00347 -0.00653 -0.00330 2.00628 A24 2.09229 -0.00037 0.00074 0.00092 0.00165 2.09394 A25 2.18107 0.00022 -0.00412 0.00603 0.00189 2.18297 A26 1.99532 -0.00043 0.00125 0.00824 0.00924 2.00456 A27 1.93127 0.00092 -0.01590 -0.00227 -0.01784 1.91342 A28 1.97309 -0.00091 0.00054 0.00405 0.00437 1.97746 A29 1.98314 0.00017 0.00015 0.00589 0.00565 1.98879 A30 1.93200 0.00058 -0.01473 -0.00494 -0.01984 1.91215 A31 1.96830 -0.00112 0.00095 -0.00640 -0.00553 1.96277 A32 2.01105 -0.00101 0.00115 -0.00502 -0.00419 2.00686 A33 2.18093 0.00085 -0.00036 0.00394 0.00331 2.18424 A34 2.09085 0.00020 -0.00069 0.00208 0.00112 2.09197 A35 1.91278 0.00283 -0.01347 -0.00116 -0.01453 1.89825 A36 1.89373 -0.00133 0.03482 0.00196 0.03641 1.93014 A37 1.93127 -0.00192 0.00038 -0.00116 -0.00137 1.92990 A38 1.92743 -0.00253 -0.00774 -0.02646 -0.03420 1.89323 A39 1.92853 -0.00008 -0.01396 0.00641 -0.00811 1.92042 A40 1.86949 0.00295 0.00238 0.02043 0.02214 1.89162 A41 1.81986 -0.00683 -0.05886 -0.02640 -0.08259 1.73727 A42 1.10968 -0.00498 -0.01886 0.01158 -0.00717 1.10251 A43 1.71514 -0.00101 -0.00237 -0.00168 -0.00441 1.71073 A44 2.60621 0.00236 0.02166 0.01025 0.03006 2.63626 A45 1.93647 -0.00066 0.00171 -0.00621 -0.00498 1.93149 A46 1.95059 0.00366 -0.01087 -0.02197 -0.02923 1.92137 A47 1.84354 0.00149 0.01297 0.03113 0.04324 1.88678 A48 1.93570 -0.00082 -0.00633 -0.00192 -0.01128 1.92442 A49 1.87557 -0.00021 0.00968 0.01918 0.02836 1.90393 A50 1.91825 -0.00357 -0.00516 -0.01737 -0.02324 1.89501 D1 0.05401 0.00101 -0.00325 0.01182 0.00921 0.06322 D2 2.19599 0.00061 0.00419 0.01357 0.01828 2.21426 D3 -3.09058 -0.00096 -0.03515 0.00813 -0.02713 -3.11771 D4 -0.94860 -0.00136 -0.02770 0.00987 -0.01807 -0.96667 D5 1.55962 0.00120 -0.00019 0.02162 0.02171 1.58133 D6 -2.58159 0.00080 0.00726 0.02336 0.03078 -2.55081 D7 1.58340 0.00176 0.00325 0.03204 0.03497 1.61837 D8 -2.55781 0.00136 0.01069 0.03379 0.04404 -2.51377 D9 -0.09435 -0.00168 0.01038 0.00942 0.01921 -0.07514 D10 3.04964 -0.00010 0.03628 0.01241 0.04848 3.09812 D11 -1.17198 0.00418 0.01095 0.01615 0.02632 -1.14565 D12 -1.53615 0.00174 0.00973 0.00640 0.01766 -1.51848 D13 0.55191 -0.00130 0.00514 -0.00962 -0.00474 0.54718 D14 -1.35651 -0.00115 0.00198 -0.00325 -0.00145 -1.35797 D15 2.09654 -0.00361 -0.05566 -0.04016 -0.09809 1.99845 D16 2.46952 -0.00169 0.00267 -0.01481 -0.01230 2.45722 D17 0.56109 -0.00154 -0.00049 -0.00844 -0.00902 0.55207 D18 -2.26904 -0.00400 -0.05813 -0.04535 -0.10565 -2.37469 D19 -1.70181 0.00108 -0.01035 0.00028 -0.01009 -1.71190 D20 2.67294 0.00123 -0.01351 0.00665 -0.00680 2.66614 D21 -0.15719 -0.00122 -0.07115 -0.03026 -0.10344 -0.26063 D22 0.00385 0.00001 -0.00429 -0.02704 -0.03169 -0.02785 D23 2.15389 -0.00081 -0.01123 -0.01380 -0.02519 2.12870 D24 -2.11176 0.00006 -0.01235 -0.02908 -0.04160 -2.15337 D25 0.03828 -0.00076 -0.01930 -0.01584 -0.03510 0.00318 D26 -0.06054 -0.00104 0.01054 0.03494 0.04545 -0.01510 D27 3.08734 0.00040 0.00472 0.02700 0.03210 3.11944 D28 -1.58288 -0.00160 -0.00240 0.01548 0.01332 -1.56956 D29 -2.22919 -0.00020 0.02049 0.01856 0.03886 -2.19033 D30 0.91869 0.00124 0.01468 0.01061 0.02552 0.94421 D31 2.53166 -0.00075 0.00756 -0.00091 0.00673 2.53839 D32 0.09711 0.00174 -0.01279 -0.02863 -0.04110 0.05601 D33 -3.04951 0.00058 -0.00810 -0.02229 -0.03043 -3.07994 D34 1.54125 -0.00203 -0.00016 -0.01471 -0.01603 1.52522 D35 0.05161 0.00257 0.00044 0.01170 0.01262 0.06424 D36 -1.88257 0.00131 -0.00363 0.02108 0.01691 -1.86566 D37 2.38162 0.00093 0.00143 0.01325 0.01467 2.39629 D38 3.09290 -0.00065 0.00220 -0.01163 -0.00948 3.08342 D39 -0.93850 -0.00146 -0.01043 -0.00100 -0.01145 -0.94995 D40 -0.07138 0.00033 0.00562 0.00799 0.01358 -0.05780 D41 2.18040 -0.00048 -0.00701 0.01862 0.01162 2.19202 D42 0.00552 -0.00072 0.00372 -0.02443 -0.02070 -0.01519 D43 3.11855 0.00087 0.00753 0.01658 0.02410 -3.14054 D44 -3.11207 -0.00175 0.00000 -0.04510 -0.04511 3.12601 D45 0.00096 -0.00016 0.00380 -0.00409 -0.00031 0.00065 D46 -1.23358 0.00017 0.02858 0.02173 0.04998 -1.18360 D47 2.94372 0.00237 0.02448 0.05349 0.07859 3.02231 D48 0.89744 0.00069 0.00171 0.02823 0.02951 0.92695 D49 1.03009 -0.00040 0.01664 0.03451 0.05091 1.08100 D50 -1.07579 0.00181 0.01253 0.06628 0.07952 -0.99627 D51 -3.12207 0.00013 -0.01024 0.04102 0.03044 -3.09163 D52 -3.12378 0.00058 -0.00145 0.01664 0.01506 -3.10871 D53 0.04479 -0.00093 -0.00505 -0.02213 -0.02722 0.01757 D54 0.92379 0.00148 0.00999 0.02475 0.03465 0.95844 D55 -2.19083 -0.00003 0.00639 -0.01402 -0.00763 -2.19846 D56 -2.43386 0.00155 -0.00449 -0.00443 -0.00869 -2.44255 D57 -0.88131 -0.00128 -0.01536 0.00125 -0.01417 -0.89548 D58 1.28905 -0.00015 -0.03059 -0.02206 -0.05277 1.23628 D59 -2.90855 -0.00153 -0.03461 -0.03586 -0.07098 -2.97953 D60 1.60565 0.00175 0.00716 -0.00306 0.00435 1.61000 D61 -3.12498 -0.00107 -0.00371 0.00262 -0.00113 -3.12612 D62 -0.95462 0.00006 -0.01893 -0.02069 -0.03973 -0.99435 D63 1.13097 -0.00133 -0.02296 -0.03449 -0.05795 1.07302 D64 -0.58891 0.00310 -0.00208 -0.01292 -0.01587 -0.60477 D65 -2.68568 0.00200 -0.00274 0.00324 0.00060 -2.68508 D66 1.49653 0.00175 0.01738 -0.00181 0.01686 1.51338 D67 1.12394 -0.00592 -0.01356 -0.01081 -0.02385 1.10009 D68 -0.00701 -0.00023 0.00747 -0.02273 -0.01474 -0.02175 D69 -2.18580 -0.00389 0.02514 0.01171 0.03407 -2.15173 D70 2.00035 0.00107 0.02902 0.02206 0.05159 2.05193 D71 -3.03747 -0.00369 -0.04031 -0.00873 -0.04830 -3.08577 D72 2.11476 0.00200 -0.01928 -0.02066 -0.03919 2.07557 D73 -0.06403 -0.00167 -0.00162 0.01379 0.00962 -0.05441 D74 -2.16106 0.00330 0.00227 0.02413 0.02714 -2.13393 D75 -0.93719 -0.00500 -0.05654 -0.02461 -0.08102 -1.01821 D76 -2.06814 0.00068 -0.03551 -0.03653 -0.07191 -2.14005 D77 2.03625 -0.00298 -0.01784 -0.00209 -0.02310 2.01315 D78 -0.06079 0.00199 -0.01396 0.00825 -0.00558 -0.06637 Item Value Threshold Converged? Maximum Force 0.005503 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.144907 0.001800 NO RMS Displacement 0.027672 0.001200 NO Predicted change in Energy=-1.839345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.863229 -0.872209 -0.916424 2 6 0 -1.555634 -0.223870 -0.543772 3 6 0 -1.532523 -0.256565 0.979578 4 6 0 -2.840119 -0.881862 1.370310 5 8 0 -3.601611 -1.185050 0.231866 6 1 0 -0.693764 -0.745607 -1.015326 7 1 0 -0.659267 -0.792472 1.410224 8 8 0 -3.351153 -1.173977 2.439135 9 8 0 -3.398459 -1.134686 -1.980893 10 6 0 -0.302704 1.931985 0.926557 11 6 0 -1.512232 1.325760 1.542543 12 6 0 -1.496330 1.338837 -1.061339 13 6 0 -0.298564 1.948567 -0.421351 14 1 0 -1.459905 1.331879 -2.174625 15 1 0 0.506503 2.353324 -1.044735 16 1 0 0.498681 2.321987 1.563297 17 1 0 -1.488511 1.260050 2.652658 18 6 0 -2.756347 2.013515 1.007903 19 1 0 -2.776552 3.066948 1.386971 20 1 0 -3.680558 1.489734 1.365143 21 6 0 -2.758906 2.006925 -0.523413 22 1 0 -2.837263 3.050304 -0.914607 23 1 0 -3.646066 1.420776 -0.886869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506326 0.000000 3 C 2.396794 1.523876 0.000000 4 C 2.286872 2.397200 1.501158 0.000000 5 O 1.400589 2.389875 2.387946 1.402800 0.000000 6 H 2.175405 1.112382 2.218630 3.211957 3.194398 7 H 3.205792 2.223710 1.111409 2.183049 3.193750 8 O 3.404249 3.608923 2.505866 1.220193 2.221461 9 O 1.220024 2.508168 3.607935 3.406791 2.222635 10 C 4.220944 2.894721 2.510979 3.814856 4.591437 11 C 3.564096 2.599221 1.679612 2.581965 3.519595 12 C 2.603485 1.647254 2.590745 3.556711 3.531939 13 C 3.844396 2.512906 2.889267 4.204864 4.599606 14 H 2.900068 2.255926 3.532340 4.401387 4.088159 15 H 4.666435 3.338458 3.881622 5.243925 5.570135 16 H 5.258740 3.891187 3.333984 4.631358 5.557375 17 H 4.378896 3.524725 2.258596 2.838846 4.037814 18 C 3.470139 2.975786 2.579111 2.919172 3.398165 19 H 4.564000 4.005982 3.572018 3.949357 4.482686 20 H 3.384132 3.331020 2.795045 2.516114 2.906032 21 C 2.907706 2.534704 2.981004 3.455123 3.386636 22 H 3.922599 3.535577 4.028110 4.547833 4.453858 23 H 2.423116 2.681881 3.280878 3.323636 2.836173 6 7 8 9 10 6 H 0.000000 7 H 2.426249 0.000000 8 O 4.379328 2.906966 0.000000 9 O 2.898116 4.372637 4.420455 0.000000 10 C 3.330666 2.789936 4.607378 5.238457 0.000000 11 C 3.391629 2.287349 3.230200 4.693213 1.486575 12 C 2.234085 3.369241 4.691260 3.252997 2.393387 13 C 2.787035 3.316334 5.220245 4.641979 1.348016 14 H 2.499379 4.243235 5.580584 3.143163 3.364011 15 H 3.323383 4.157148 6.281775 5.318960 2.172172 16 H 4.181071 3.326279 5.273526 6.300601 1.095335 17 H 4.255396 2.538530 3.072379 5.554498 2.199332 18 C 3.995055 3.526071 3.544337 4.388209 2.456345 19 H 4.964334 4.402109 4.407114 5.420609 2.760443 20 H 4.425418 3.786647 2.890903 4.261821 3.434798 21 C 3.476094 3.998008 4.386978 3.521789 2.853236 22 H 4.360467 4.991537 5.418137 4.355003 3.326336 23 H 3.664124 4.369906 4.228714 2.790804 3.837697 11 12 13 14 15 11 C 0.000000 12 C 2.603964 0.000000 13 C 2.391183 1.488624 0.000000 14 H 3.717542 1.113903 2.191572 0.000000 15 H 3.438776 2.245172 1.095704 2.487320 0.000000 16 H 2.244252 3.440258 2.171145 4.334563 2.608232 17 H 1.112311 3.714841 3.367427 4.827903 4.341203 18 C 1.518773 2.514876 2.843886 3.503410 3.869752 19 H 2.157416 3.258766 3.265154 4.174804 4.147397 20 H 2.181742 3.268247 3.852269 4.181648 4.907624 21 C 2.507261 1.526370 2.463150 2.206716 3.324856 22 H 3.281364 2.179163 2.811071 2.537271 3.418111 23 H 3.234860 2.158360 3.420678 2.538802 4.258919 16 17 18 19 20 16 H 0.000000 17 H 2.502669 0.000000 18 C 3.316448 2.209148 0.000000 19 H 3.363512 2.554582 1.119741 0.000000 20 H 4.265905 2.552551 1.120773 1.818050 0.000000 21 C 3.881430 3.501307 1.531332 2.184840 2.164156 22 H 4.218884 4.213018 2.185755 2.302439 2.888561 23 H 4.898410 4.148389 2.175569 2.938755 2.253332 21 22 23 21 C 0.000000 22 H 1.117055 0.000000 23 H 1.123709 1.819420 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 -1.424023 1.134814 -0.220927 2 6 0 -0.126409 0.765553 -0.890899 3 6 0 -0.125055 -0.758212 -0.909226 4 6 0 -1.396956 -1.151892 -0.215857 5 8 0 -2.101099 -0.014416 0.206257 6 1 0 -0.044656 1.224930 -1.900693 7 1 0 -0.039659 -1.201192 -1.924955 8 8 0 -1.924097 -2.222473 0.038800 9 8 0 -1.961297 2.197823 0.043284 10 6 0 2.367309 -0.678226 -0.614706 11 6 0 1.170682 -1.297327 0.013549 12 6 0 1.166415 1.306347 -0.025109 13 6 0 2.370619 0.669742 -0.625632 14 1 0 1.171904 2.419208 -0.072967 15 1 0 3.166125 1.295191 -1.045811 16 1 0 3.160437 -1.312947 -1.024383 17 1 0 1.141878 -2.408410 -0.030032 18 6 0 0.988550 -0.746248 1.417049 19 1 0 1.831367 -1.109271 2.058683 20 1 0 0.024210 -1.106796 1.859977 21 6 0 0.967485 0.784788 1.395528 22 1 0 1.760763 1.192065 2.068320 23 1 0 -0.032121 1.143722 1.762510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848208 0.9004883 0.6746779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4956049909 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) = -0.144128136519 A.U. after 12 cycles Convg = 0.9028D-08 -V/T = 0.9970 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 -0.001999684 0.005379597 0.000612912 2 6 0.007000152 0.043274299 -0.016339339 3 6 -0.001254962 0.054934162 0.017055495 4 6 -0.001696391 -0.003246316 -0.000892549 5 8 0.001318983 -0.003333457 0.000231968 6 1 0.000846906 -0.002134100 0.000096482 7 1 -0.000301545 0.000780964 0.000428295 8 8 0.000025618 0.000651527 -0.000263120 9 8 0.000616010 -0.001377649 0.000224051 10 6 0.001981039 0.000555838 -0.003904815 11 6 0.001162554 -0.053267143 -0.014383109 12 6 -0.006754505 -0.042014649 0.014255065 13 6 0.002174724 -0.002826387 0.003855564 14 1 -0.000313222 -0.000028383 0.000483704 15 1 -0.001011802 -0.000155693 0.000276213 16 1 -0.000752531 -0.000071822 -0.000034965 17 1 -0.000217284 0.001807738 0.000058224 18 6 -0.000382500 0.000003883 -0.006163053 19 1 -0.000979105 -0.000199829 0.000492616 20 1 0.000655000 0.000423538 0.003208729 21 6 0.000656669 -0.002762120 0.002582497 22 1 0.000153685 0.000192239 -0.000776687 23 1 -0.000927809 0.003413764 -0.001104177 ------------------------------------------------------------------- Cartesian Forces: Max 0.054934162 RMS 0.012487546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047839066 RMS 0.005528974 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.68D-03 DEPred=-1.84D-03 R= 9.12D-01 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D+00 1.4057D+00 Trust test= 9.12D-01 RLast= 4.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.01652 0.01922 0.02140 0.02254 Eigenvalues --- 0.02407 0.02560 0.02614 0.02854 0.03041 Eigenvalues --- 0.03356 0.03879 0.04356 0.04528 0.05233 Eigenvalues --- 0.05756 0.05978 0.06786 0.07313 0.07582 Eigenvalues --- 0.08409 0.09434 0.09649 0.10659 0.10990 Eigenvalues --- 0.11016 0.12386 0.12939 0.15898 0.15984 Eigenvalues --- 0.16000 0.17196 0.18333 0.19394 0.20667 Eigenvalues --- 0.22297 0.24217 0.26748 0.29057 0.30826 Eigenvalues --- 0.30954 0.31027 0.31086 0.32409 0.33548 Eigenvalues --- 0.33686 0.33782 0.33946 0.34597 0.35325 Eigenvalues --- 0.39839 0.41569 0.43091 0.49717 0.50746 Eigenvalues --- 0.54608 0.62496 0.69337 0.79974 0.96759 Eigenvalues --- 1.276581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.83779531D-03 EMin= 7.89222321D-03 Quartic linear search produced a step of -0.05041. Iteration 1 RMS(Cart)= 0.02298549 RMS(Int)= 0.00036883 Iteration 2 RMS(Cart)= 0.00038688 RMS(Int)= 0.00016799 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016799 Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001394 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84654 0.00509 0.00056 0.00066 0.00135 2.84789 R2 2.64673 -0.00025 0.00014 -0.00309 -0.00313 2.64360 R3 2.30551 -0.00017 -0.00003 -0.00157 -0.00160 2.30391 R4 5.49477 -0.00951 -0.00278 0.01696 0.01375 5.50852 R5 4.57903 0.00216 -0.01033 0.11282 0.10231 4.68133 R6 2.87971 0.00057 0.00021 0.00180 0.00204 2.88175 R7 2.10210 0.00162 0.00044 -0.00154 -0.00110 2.10100 R8 3.11286 -0.04161 0.00000 0.00000 0.00000 3.11286 R9 2.83678 0.00296 0.00014 -0.00415 -0.00393 2.83284 R10 2.10026 -0.00045 0.00022 -0.00306 -0.00285 2.09741 R11 3.17401 -0.04784 0.00000 0.00000 0.00000 3.17401 R12 2.65091 0.00062 0.00024 -0.00759 -0.00738 2.64353 R13 2.30583 -0.00040 -0.00013 -0.00073 -0.00086 2.30497 R14 4.75477 -0.00393 -0.00970 0.10411 0.09442 4.84919 R15 2.80922 0.00078 -0.00020 0.00569 0.00546 2.81468 R16 2.54738 -0.00329 0.00009 -0.01238 -0.01239 2.53499 R17 2.06988 -0.00060 -0.00007 -0.00122 -0.00129 2.06859 R18 2.10196 -0.00005 0.00017 -0.00367 -0.00350 2.09846 R19 2.87006 0.00478 -0.00001 0.00757 0.00763 2.87770 R20 2.81309 0.00076 -0.00003 0.00169 0.00161 2.81470 R21 2.10497 -0.00049 0.00002 -0.00130 -0.00129 2.10369 R22 2.88442 -0.00157 -0.00065 -0.00361 -0.00410 2.88032 R23 2.07058 -0.00096 -0.00014 -0.00186 -0.00200 2.06858 R24 2.11600 0.00000 -0.00035 0.00364 0.00329 2.11929 R25 2.11795 0.00022 0.00000 0.00769 0.00779 2.12574 R26 2.89380 -0.00189 0.00034 -0.00912 -0.00858 2.88522 R27 2.11093 0.00044 -0.00034 0.00477 0.00443 2.11536 R28 2.12350 0.00154 0.00025 -0.00193 -0.00153 2.12197 A1 1.92938 0.00082 0.00004 0.00245 0.00221 1.93160 A2 2.33128 -0.00062 0.00023 -0.00316 -0.00297 2.32831 A3 1.05783 -0.00550 0.00057 0.01119 0.01172 1.06955 A4 1.44056 -0.00382 0.00040 0.01426 0.01426 1.45482 A5 2.02194 -0.00021 -0.00024 0.00151 0.00130 2.02323 A6 1.70043 0.00193 -0.00069 0.01679 0.01599 1.71642 A7 1.60185 0.00172 -0.00134 0.02164 0.02025 1.62210 A8 1.92484 0.00322 0.00139 -0.00597 -0.00462 1.92023 A9 1.64336 0.00204 0.00200 -0.01114 -0.00887 1.63448 A10 1.82475 -0.00073 -0.00012 -0.00414 -0.00458 1.82017 A11 1.94532 0.00048 -0.00025 0.00577 0.00558 1.95090 A12 1.98445 0.00040 -0.00020 0.00044 0.00033 1.98477 A13 1.82960 -0.00062 0.00004 0.00247 0.00225 1.83185 A14 1.99282 -0.00067 -0.00020 0.00081 0.00063 1.99345 A15 1.96351 -0.00069 -0.00019 -0.01076 -0.01082 1.95269 A16 1.93011 0.00143 0.00005 0.00028 0.00039 1.93050 A17 2.33579 -0.00126 -0.00001 -0.00270 -0.00281 2.33298 A18 1.46842 -0.00541 -0.00074 -0.01407 -0.01509 1.45333 A19 2.01727 -0.00015 -0.00004 0.00247 0.00243 2.01970 A20 1.59153 0.00277 -0.00124 0.03079 0.02967 1.62120 A21 1.65846 0.00089 0.00119 -0.01708 -0.01585 1.64262 A22 1.90806 -0.00097 -0.00012 0.00228 0.00186 1.90992 A23 2.00628 -0.00103 0.00017 0.00616 0.00623 2.01251 A24 2.09394 0.00012 -0.00008 -0.00633 -0.00636 2.08758 A25 2.18297 0.00091 -0.00010 0.00017 0.00012 2.18309 A26 2.00456 -0.00004 -0.00047 0.00070 0.00019 2.00475 A27 1.91342 0.00144 0.00090 0.00074 0.00165 1.91508 A28 1.97746 -0.00095 -0.00022 -0.00662 -0.00682 1.97063 A29 1.98879 -0.00022 -0.00028 0.00538 0.00507 1.99386 A30 1.91215 0.00287 0.00100 0.00548 0.00645 1.91861 A31 1.96277 -0.00145 0.00028 -0.00246 -0.00218 1.96059 A32 2.00686 0.00019 0.00021 0.00959 0.00962 2.01648 A33 2.18424 0.00024 -0.00017 -0.00100 -0.00118 2.18306 A34 2.09197 -0.00041 -0.00006 -0.00828 -0.00835 2.08361 A35 1.89825 0.00234 0.00073 -0.00852 -0.00763 1.89061 A36 1.93014 -0.00188 -0.00184 0.01418 0.01172 1.94187 A37 1.92990 -0.00037 0.00007 0.00932 0.00918 1.93908 A38 1.89323 -0.00096 0.00172 -0.03040 -0.02862 1.86462 A39 1.92042 -0.00106 0.00041 -0.00655 -0.00619 1.91423 A40 1.89162 0.00189 -0.00112 0.02115 0.02011 1.91173 A41 1.73727 -0.00564 0.00416 -0.03742 -0.03325 1.70403 A42 1.10251 -0.00685 0.00036 -0.02278 -0.02251 1.08001 A43 1.71073 -0.00044 0.00022 0.00240 0.00264 1.71338 A44 2.63626 0.00182 -0.00152 0.01021 0.00783 2.64409 A45 1.93149 -0.00111 0.00025 0.00507 0.00515 1.93663 A46 1.92137 0.00546 0.00147 -0.01430 -0.01219 1.90918 A47 1.88678 -0.00125 -0.00218 0.00735 0.00494 1.89172 A48 1.92442 -0.00100 0.00057 -0.00400 -0.00383 1.92059 A49 1.90393 0.00063 -0.00143 0.02134 0.01991 1.92384 A50 1.89501 -0.00283 0.00117 -0.01528 -0.01423 1.88079 D1 0.06322 -0.00071 -0.00046 -0.04556 -0.04584 0.01738 D2 2.21426 -0.00042 -0.00092 -0.04440 -0.04522 2.16905 D3 -3.11771 -0.00112 0.00137 -0.01860 -0.01726 -3.13497 D4 -0.96667 -0.00083 0.00091 -0.01744 -0.01664 -0.98331 D5 1.58133 -0.00106 -0.00109 -0.02202 -0.02305 1.55828 D6 -2.55081 -0.00077 -0.00155 -0.02087 -0.02243 -2.57324 D7 1.61837 -0.00041 -0.00176 -0.01723 -0.01896 1.59940 D8 -2.51377 -0.00012 -0.00222 -0.01607 -0.01835 -2.53212 D9 -0.07514 -0.00115 -0.00097 0.04190 0.04087 -0.03428 D10 3.09812 -0.00080 -0.00244 0.02032 0.01789 3.11601 D11 -1.14565 0.00409 -0.00133 0.02410 0.02280 -1.12286 D12 -1.51848 0.00230 -0.00089 0.01863 0.01807 -1.50041 D13 0.54718 -0.00146 0.00024 0.01375 0.01394 0.56111 D14 -1.35797 -0.00062 0.00007 0.00862 0.00875 -1.34922 D15 1.99845 -0.00372 0.00494 -0.06784 -0.06317 1.93529 D16 2.45722 -0.00126 0.00062 0.00663 0.00728 2.46450 D17 0.55207 -0.00041 0.00045 0.00150 0.00209 0.55417 D18 -2.37469 -0.00352 0.00533 -0.07496 -0.06982 -2.44451 D19 -1.71190 0.00070 0.00051 0.01466 0.01519 -1.69671 D20 2.66614 0.00154 0.00034 0.00953 0.01000 2.67614 D21 -0.26063 -0.00156 0.00521 -0.06692 -0.06191 -0.32254 D22 -0.02785 0.00222 0.00160 0.03103 0.03254 0.00469 D23 2.12870 0.00050 0.00127 0.01977 0.02093 2.14963 D24 -2.15337 0.00189 0.00210 0.02646 0.02857 -2.12480 D25 0.00318 0.00017 0.00177 0.01519 0.01696 0.02014 D26 -0.01510 -0.00303 -0.00229 -0.00803 -0.01039 -0.02548 D27 3.11944 0.00003 -0.00162 0.00123 -0.00039 3.11905 D28 -1.56956 -0.00382 -0.00067 -0.03574 -0.03654 -1.60610 D29 -2.19033 -0.00136 -0.00196 -0.00418 -0.00616 -2.19649 D30 0.94421 0.00171 -0.00129 0.00507 0.00383 0.94804 D31 2.53839 -0.00214 -0.00034 -0.03190 -0.03231 2.50608 D32 0.05601 0.00268 0.00207 -0.02069 -0.01852 0.03749 D33 -3.07994 0.00024 0.00153 -0.02808 -0.02652 -3.10646 D34 1.52522 -0.00208 0.00081 -0.02417 -0.02354 1.50169 D35 0.06424 0.00223 -0.00064 0.03106 0.03006 0.09430 D36 -1.86566 0.00098 -0.00085 0.03369 0.03272 -1.83294 D37 2.39629 0.00078 -0.00074 0.02901 0.02837 2.42465 D38 3.08342 0.00063 0.00048 0.01590 0.01641 3.09983 D39 -0.94995 0.00056 0.00058 0.00798 0.00862 -0.94133 D40 -0.05780 0.00080 -0.00068 0.01622 0.01554 -0.04226 D41 2.19202 0.00073 -0.00059 0.00831 0.00775 2.19976 D42 -0.01519 0.00166 0.00104 0.02162 0.02269 0.00750 D43 -3.14054 0.00060 -0.00121 -0.00053 -0.00180 3.14084 D44 3.12601 0.00148 0.00227 0.02128 0.02361 -3.13357 D45 0.00065 0.00042 0.00002 -0.00087 -0.00088 -0.00022 D46 -1.18360 -0.00132 -0.00252 -0.02031 -0.02281 -1.20641 D47 3.02231 -0.00047 -0.00396 0.01368 0.00992 3.03224 D48 0.92695 -0.00137 -0.00149 -0.02808 -0.02969 0.89726 D49 1.08100 -0.00093 -0.00257 -0.02417 -0.02672 1.05428 D50 -0.99627 -0.00008 -0.00401 0.00983 0.00601 -0.99026 D51 -3.09163 -0.00097 -0.00153 -0.03193 -0.03361 -3.12524 D52 -3.10871 -0.00005 -0.00076 -0.02248 -0.02324 -3.13195 D53 0.01757 0.00095 0.00137 -0.00154 -0.00018 0.01739 D54 0.95844 -0.00029 -0.00175 -0.02788 -0.02968 0.92876 D55 -2.19846 0.00071 0.00038 -0.00694 -0.00663 -2.20509 D56 -2.44255 0.00227 0.00044 0.01586 0.01640 -2.42615 D57 -0.89548 -0.00036 0.00071 0.00722 0.00794 -0.88754 D58 1.23628 0.00134 0.00266 -0.00409 -0.00166 1.23463 D59 -2.97953 0.00029 0.00358 -0.02633 -0.02275 -3.00228 D60 1.61000 0.00139 -0.00022 0.00623 0.00614 1.61614 D61 -3.12612 -0.00123 0.00006 -0.00240 -0.00232 -3.12844 D62 -0.99435 0.00046 0.00200 -0.01371 -0.01192 -1.00627 D63 1.07302 -0.00059 0.00292 -0.03595 -0.03301 1.04001 D64 -0.60477 0.00213 0.00080 -0.03763 -0.03670 -0.64147 D65 -2.68508 0.00097 -0.00003 -0.01687 -0.01669 -2.70177 D66 1.51338 0.00171 -0.00085 -0.00378 -0.00415 1.50923 D67 1.10009 -0.00611 0.00120 -0.00674 -0.00551 1.09458 D68 -0.02175 0.00134 0.00074 0.01690 0.01780 -0.00395 D69 -2.15173 -0.00413 -0.00172 0.03425 0.03231 -2.11942 D70 2.05193 -0.00046 -0.00260 0.04222 0.03984 2.09177 D71 -3.08577 -0.00413 0.00243 -0.01561 -0.01318 -3.09895 D72 2.07557 0.00333 0.00198 0.00803 0.01013 2.08570 D73 -0.05441 -0.00215 -0.00049 0.02538 0.02463 -0.02977 D74 -2.13393 0.00153 -0.00137 0.03335 0.03217 -2.10176 D75 -1.01821 -0.00477 0.00408 -0.04358 -0.03955 -1.05777 D76 -2.14005 0.00268 0.00363 -0.01994 -0.01625 -2.15630 D77 2.01315 -0.00279 0.00116 -0.00259 -0.00174 2.01141 D78 -0.06637 0.00088 0.00028 0.00538 0.00579 -0.06058 Item Value Threshold Converged? Maximum Force 0.003636 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.095021 0.001800 NO RMS Displacement 0.023109 0.001200 NO Predicted change in Energy=-1.049402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.842753 -0.869957 -0.926693 2 6 0 -1.535247 -0.226418 -0.542702 3 6 0 -1.539683 -0.245887 0.982121 4 6 0 -2.835495 -0.899810 1.356939 5 8 0 -3.574413 -1.220025 0.213101 6 1 0 -0.667283 -0.754529 -0.994184 7 1 0 -0.668636 -0.765092 1.433327 8 8 0 -3.353583 -1.193851 2.421310 9 8 0 -3.368576 -1.124934 -1.996686 10 6 0 -0.302532 1.917251 0.915133 11 6 0 -1.513221 1.332421 1.556000 12 6 0 -1.521054 1.336018 -1.064275 13 6 0 -0.305476 1.913876 -0.426319 14 1 0 -1.496576 1.335164 -2.177228 15 1 0 0.499226 2.303041 -1.058186 16 1 0 0.505007 2.309394 1.541528 17 1 0 -1.485046 1.300938 2.665655 18 6 0 -2.762072 2.014627 1.013852 19 1 0 -2.779200 3.070458 1.391540 20 1 0 -3.696440 1.517239 1.394579 21 6 0 -2.769551 2.014582 -0.512921 22 1 0 -2.821619 3.064986 -0.896320 23 1 0 -3.670287 1.464798 -0.896742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507038 0.000000 3 C 2.393956 1.524954 0.000000 4 C 2.283839 2.398487 1.499077 0.000000 5 O 1.398930 2.390960 2.383372 1.398894 0.000000 6 H 2.179575 1.111800 2.219365 3.201567 3.182079 7 H 3.210526 2.223933 1.109903 2.172386 3.184251 8 O 3.402202 3.609382 2.502025 1.219738 2.219378 9 O 1.219175 2.506491 3.604285 3.403184 2.221390 10 C 4.196853 2.870573 2.492830 3.814043 4.586999 11 C 3.575177 2.614386 1.679611 2.602093 3.544978 12 C 2.575295 1.647254 2.586602 3.548093 3.518712 13 C 3.799721 2.471182 2.858592 4.183041 4.573417 14 H 2.870294 2.260909 3.533139 4.390689 4.069407 15 H 4.610209 3.286787 3.849291 5.216459 5.533778 16 H 5.235254 3.864841 3.320114 4.635948 5.555464 17 H 4.411476 3.553715 2.286906 2.894778 4.090933 18 C 3.477506 2.991695 2.570052 2.935480 3.429880 19 H 4.572211 4.019714 3.564011 3.970818 4.519882 20 H 3.437411 3.385876 2.816085 2.566081 2.983857 21 C 2.914984 2.558607 2.976146 3.463294 3.411392 22 H 3.935117 3.551498 4.016688 4.560370 4.489859 23 H 2.477255 2.746625 3.316028 3.371547 2.906754 6 7 8 9 10 6 H 0.000000 7 H 2.427535 0.000000 8 O 4.367472 2.892902 0.000000 9 O 2.905029 4.379972 4.418559 0.000000 10 C 3.304080 2.756360 4.610470 5.209051 0.000000 11 C 3.402118 2.264494 3.243107 4.701331 1.489465 12 C 2.259253 3.373321 4.680567 3.215435 2.395972 13 C 2.752047 3.281317 5.201722 4.591624 1.341460 14 H 2.540499 4.258247 5.566951 3.096622 3.365600 15 H 3.273159 4.121284 6.259336 5.252779 2.164634 16 H 4.146290 3.292660 5.285400 6.270424 1.094653 17 H 4.276459 2.540401 3.126516 5.583007 2.200570 18 C 4.011056 3.505035 3.553189 4.391814 2.463446 19 H 4.978192 4.378090 4.424328 5.424828 2.773217 20 H 4.476931 3.791851 2.919202 4.311526 3.450868 21 C 3.509859 3.991029 4.386895 3.523769 2.852191 22 H 4.386277 4.973137 5.424698 4.366394 3.308241 23 H 3.735363 4.405853 4.263588 2.829774 3.850893 11 12 13 14 15 11 C 0.000000 12 C 2.620289 0.000000 13 C 2.392974 1.489475 0.000000 14 H 3.733266 1.113223 2.195292 0.000000 15 H 3.438898 2.239799 1.094647 2.484404 0.000000 16 H 2.242305 3.441306 2.164656 4.334120 2.599728 17 H 1.110459 3.730269 3.365617 4.843017 4.336882 18 C 1.522812 2.513811 2.849405 3.499449 3.874609 19 H 2.156507 3.259178 3.280488 4.170428 4.163913 20 H 2.196966 3.288025 3.869318 4.198852 4.923125 21 C 2.514784 1.524199 2.467651 2.202723 3.326473 22 H 3.275295 2.170025 2.806587 2.527597 3.410979 23 H 3.269005 2.159596 3.427086 2.526157 4.256002 16 17 18 19 20 16 H 0.000000 17 H 2.498191 0.000000 18 C 3.322519 2.206491 0.000000 19 H 3.374571 2.535628 1.121482 0.000000 20 H 4.277997 2.559821 1.124896 1.803836 0.000000 21 C 3.876906 3.501797 1.526792 2.177599 2.178309 22 H 4.192907 4.193562 2.180725 2.288260 2.899836 23 H 4.908317 4.182439 2.185757 2.934009 2.292070 21 22 23 21 C 0.000000 22 H 1.119399 0.000000 23 H 1.122901 1.811308 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 -1.414079 1.135995 -0.213295 2 6 0 -0.124355 0.763600 -0.898201 3 6 0 -0.122283 -0.761345 -0.893288 4 6 0 -1.403444 -1.147815 -0.217642 5 8 0 -2.109429 -0.009962 0.187053 6 1 0 -0.054142 1.207647 -1.915054 7 1 0 -0.030912 -1.219730 -1.899975 8 8 0 -1.929882 -2.217244 0.041097 9 8 0 -1.941937 2.201271 0.056782 10 6 0 2.355510 -0.658964 -0.639795 11 6 0 1.183655 -1.310269 0.009099 12 6 0 1.146825 1.309727 -0.004169 13 6 0 2.333035 0.682265 -0.650492 14 1 0 1.145439 2.422555 -0.033794 15 1 0 3.109525 1.321052 -1.083235 16 1 0 3.152971 -1.278232 -1.062675 17 1 0 1.189380 -2.420251 -0.022937 18 6 0 1.003509 -0.758796 1.417069 19 1 0 1.856765 -1.119828 2.048995 20 1 0 0.060166 -1.148318 1.890110 21 6 0 0.978611 0.767778 1.410461 22 1 0 1.796884 1.167615 2.061317 23 1 0 0.002000 1.141919 1.819309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798190 0.9030867 0.6771012 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4811934898 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) = -0.144662092343 A.U. after 12 cycles Convg = 0.5808D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001676874 0.000462467 0.000427624 2 6 -0.004129218 0.045413837 -0.015034039 3 6 0.002575881 0.052666495 0.020826741 4 6 -0.001317532 0.000209120 0.000788568 5 8 -0.002397757 -0.003313955 -0.001041579 6 1 0.000520424 -0.000142893 -0.000531663 7 1 0.001415000 -0.001232191 0.000111647 8 8 -0.000642339 -0.000419039 0.001214357 9 8 -0.001030838 -0.000933607 -0.001612783 10 6 0.000169952 0.000949589 0.005537928 11 6 -0.003387406 -0.051147207 -0.023106297 12 6 0.001693157 -0.045015329 0.016637994 13 6 0.001269515 0.003903458 -0.005283192 14 1 -0.000097497 -0.000279380 0.000278155 15 1 0.000385727 -0.000116872 -0.000260396 16 1 0.000154963 -0.000272265 0.000388762 17 1 0.000001444 -0.000779871 -0.000036797 18 6 -0.001250151 0.002209710 -0.000620312 19 1 -0.000225500 0.000064223 0.000128139 20 1 0.003947128 -0.000937718 0.000599430 21 6 0.001124138 -0.002794074 0.000380389 22 1 0.000185481 -0.000074733 -0.000327940 23 1 -0.000641444 0.001580234 0.000535267 ------------------------------------------------------------------- Cartesian Forces: Max 0.052666495 RMS 0.012703499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047239623 RMS 0.005350333 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -5.34D-04 DEPred=-1.05D-03 R= 5.09D-01 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D+00 8.2950D-01 Trust test= 5.09D-01 RLast= 2.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00861 0.01646 0.01922 0.02127 0.02279 Eigenvalues --- 0.02410 0.02546 0.02588 0.02987 0.03053 Eigenvalues --- 0.03327 0.03937 0.04075 0.04479 0.05451 Eigenvalues --- 0.05736 0.06088 0.06735 0.07309 0.08113 Eigenvalues --- 0.08697 0.09727 0.09777 0.10768 0.10962 Eigenvalues --- 0.11086 0.12503 0.13554 0.15891 0.15970 Eigenvalues --- 0.16048 0.17404 0.18398 0.19451 0.20616 Eigenvalues --- 0.23062 0.24635 0.26650 0.29243 0.30723 Eigenvalues --- 0.30962 0.31018 0.32135 0.32926 0.33538 Eigenvalues --- 0.33686 0.33851 0.34040 0.34728 0.36351 Eigenvalues --- 0.39879 0.41548 0.43741 0.49846 0.50481 Eigenvalues --- 0.54677 0.63499 0.69853 0.79986 0.96877 Eigenvalues --- 1.279301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.14799486D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70183 0.29817 Iteration 1 RMS(Cart)= 0.00795448 RMS(Int)= 0.00007478 Iteration 2 RMS(Cart)= 0.00005795 RMS(Int)= 0.00006066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006066 Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84789 0.00172 -0.00040 0.00214 0.00169 2.84958 R2 2.64360 0.00086 0.00093 0.00128 0.00228 2.64588 R3 2.30391 0.00206 0.00048 0.00031 0.00079 2.30470 R4 5.50852 -0.00797 -0.00410 -0.00045 -0.00442 5.50410 R5 4.68133 -0.00021 -0.03051 0.02462 -0.00582 4.67551 R6 2.88175 0.00290 -0.00061 0.00042 -0.00020 2.88154 R7 2.10100 0.00069 0.00033 0.00269 0.00301 2.10401 R8 3.11286 -0.03877 0.00000 0.00000 0.00000 3.11286 R9 2.83284 0.00380 0.00117 0.00502 0.00617 2.83901 R10 2.09741 0.00173 0.00085 0.00260 0.00344 2.10086 R11 3.17401 -0.04724 0.00000 0.00000 0.00000 3.17401 R12 2.64353 0.00354 0.00220 0.00153 0.00375 2.64728 R13 2.30497 0.00143 0.00026 -0.00011 0.00015 2.30512 R14 4.84919 -0.00499 -0.02815 0.02169 -0.00642 4.84277 R15 2.81468 0.00021 -0.00163 0.00077 -0.00084 2.81384 R16 2.53499 0.00272 0.00369 0.00330 0.00703 2.54202 R17 2.06859 0.00024 0.00038 -0.00031 0.00007 2.06867 R18 2.09846 -0.00001 0.00104 -0.00075 0.00029 2.09875 R19 2.87770 0.00017 -0.00228 -0.00152 -0.00385 2.87385 R20 2.81470 0.00056 -0.00048 0.00102 0.00057 2.81527 R21 2.10369 -0.00028 0.00038 -0.00155 -0.00117 2.10252 R22 2.88032 0.00402 0.00122 -0.00269 -0.00150 2.87882 R23 2.06858 0.00039 0.00060 -0.00039 0.00020 2.06879 R24 2.11929 0.00011 -0.00098 0.00109 0.00011 2.11940 R25 2.12574 -0.00131 -0.00232 -0.00297 -0.00532 2.12042 R26 2.88522 -0.00178 0.00256 -0.00764 -0.00516 2.88006 R27 2.11536 0.00003 -0.00132 0.00143 0.00011 2.11547 R28 2.12197 0.00209 0.00046 -0.00207 -0.00167 2.12030 A1 1.93160 0.00085 -0.00066 0.00088 0.00030 1.93190 A2 2.32831 -0.00031 0.00089 0.00135 0.00225 2.33056 A3 1.06955 -0.00837 -0.00349 0.00062 -0.00285 1.06670 A4 1.45482 -0.00692 -0.00425 0.00135 -0.00276 1.45206 A5 2.02323 -0.00057 -0.00039 -0.00211 -0.00252 2.02071 A6 1.71642 0.00282 -0.00477 0.01136 0.00660 1.72302 A7 1.62210 0.00192 -0.00604 0.01159 0.00556 1.62765 A8 1.92023 0.00299 0.00138 0.00051 0.00190 1.92213 A9 1.63448 0.00255 0.00265 0.00009 0.00264 1.63713 A10 1.82017 0.00141 0.00137 0.00166 0.00312 1.82329 A11 1.95090 -0.00054 -0.00166 -0.00148 -0.00316 1.94774 A12 1.98477 -0.00093 -0.00010 -0.00154 -0.00166 1.98312 A13 1.83185 -0.00259 -0.00067 -0.00265 -0.00321 1.82863 A14 1.99345 -0.00007 -0.00019 -0.00220 -0.00240 1.99105 A15 1.95269 0.00097 0.00323 -0.00279 0.00039 1.95308 A16 1.93050 0.00185 -0.00012 0.00227 0.00212 1.93263 A17 2.33298 -0.00111 0.00084 -0.00189 -0.00102 2.33195 A18 1.45333 -0.00718 0.00450 -0.01100 -0.00640 1.44693 A19 2.01970 -0.00074 -0.00072 -0.00040 -0.00112 2.01857 A20 1.62120 0.00233 -0.00885 0.01249 0.00360 1.62481 A21 1.64262 0.00304 0.00473 -0.00550 -0.00079 1.64183 A22 1.90992 -0.00165 -0.00056 -0.00173 -0.00220 1.90772 A23 2.01251 -0.00086 -0.00186 -0.00332 -0.00519 2.00733 A24 2.08758 0.00011 0.00190 -0.00092 0.00097 2.08855 A25 2.18309 0.00075 -0.00004 0.00425 0.00421 2.18730 A26 2.00475 -0.00167 -0.00006 -0.00147 -0.00150 2.00325 A27 1.91508 0.00196 -0.00049 -0.00095 -0.00149 1.91359 A28 1.97063 -0.00109 0.00203 -0.00299 -0.00095 1.96969 A29 1.99386 -0.00065 -0.00151 0.00188 0.00039 1.99425 A30 1.91861 0.00097 -0.00192 -0.00136 -0.00331 1.91529 A31 1.96059 -0.00085 0.00065 -0.00095 -0.00029 1.96030 A32 2.01648 -0.00301 -0.00287 -0.00504 -0.00789 2.00858 A33 2.18306 0.00156 0.00035 0.00407 0.00442 2.18748 A34 2.08361 0.00147 0.00249 0.00101 0.00350 2.08711 A35 1.89061 0.00252 0.00228 0.00206 0.00428 1.89490 A36 1.94187 -0.00167 -0.00350 -0.00672 -0.00997 1.93190 A37 1.93908 -0.00182 -0.00274 -0.00304 -0.00573 1.93335 A38 1.86462 -0.00113 0.00853 -0.00791 0.00059 1.86521 A39 1.91423 0.00026 0.00185 0.00256 0.00445 1.91868 A40 1.91173 0.00190 -0.00600 0.01281 0.00671 1.91845 A41 1.70403 -0.00328 0.00991 0.00327 0.01315 1.71718 A42 1.08001 -0.00347 0.00671 -0.00064 0.00610 1.08611 A43 1.71338 -0.00059 -0.00079 0.00345 0.00266 1.71603 A44 2.64409 0.00042 -0.00233 -0.00002 -0.00208 2.64201 A45 1.93663 -0.00062 -0.00153 0.00005 -0.00149 1.93514 A46 1.90918 0.00273 0.00363 -0.00771 -0.00427 1.90491 A47 1.89172 0.00124 -0.00147 0.00981 0.00842 1.90014 A48 1.92059 0.00027 0.00114 -0.00195 -0.00067 1.91992 A49 1.92384 -0.00191 -0.00594 0.00287 -0.00304 1.92079 A50 1.88079 -0.00171 0.00424 -0.00307 0.00120 1.88199 D1 0.01738 0.00201 0.01367 -0.01644 -0.00282 0.01456 D2 2.16905 0.00148 0.01348 -0.01807 -0.00462 2.16443 D3 -3.13497 -0.00161 0.00515 -0.00236 0.00281 -3.13217 D4 -0.98331 -0.00214 0.00496 -0.00399 0.00100 -0.98231 D5 1.55828 0.00165 0.00687 -0.00298 0.00386 1.56214 D6 -2.57324 0.00112 0.00669 -0.00462 0.00206 -2.57118 D7 1.59940 0.00138 0.00565 -0.00357 0.00208 1.60148 D8 -2.53212 0.00085 0.00547 -0.00521 0.00028 -2.53184 D9 -0.03428 -0.00335 -0.01219 0.01602 0.00385 -0.03042 D10 3.11601 -0.00042 -0.00534 0.00462 -0.00070 3.11531 D11 -1.12286 0.00464 -0.00680 0.01141 0.00461 -1.11825 D12 -1.50041 0.00332 -0.00539 0.01023 0.00472 -1.49569 D13 0.56111 -0.00128 -0.00416 0.00032 -0.00384 0.55727 D14 -1.34922 -0.00101 -0.00261 0.00203 -0.00060 -1.34982 D15 1.93529 -0.00231 0.01883 -0.01855 0.00038 1.93567 D16 2.46450 -0.00152 -0.00217 -0.00470 -0.00691 2.45759 D17 0.55417 -0.00126 -0.00062 -0.00300 -0.00367 0.55050 D18 -2.44451 -0.00256 0.02082 -0.02357 -0.00268 -2.44720 D19 -1.69671 0.00048 -0.00453 -0.00102 -0.00557 -1.70228 D20 2.67614 0.00074 -0.00298 0.00069 -0.00232 2.67382 D21 -0.32254 -0.00055 0.01846 -0.01989 -0.00134 -0.32388 D22 0.00469 0.00002 -0.00970 0.01053 0.00083 0.00553 D23 2.14963 -0.00064 -0.00624 0.00381 -0.00239 2.14724 D24 -2.12480 0.00027 -0.00852 0.01211 0.00358 -2.12122 D25 0.02014 -0.00038 -0.00506 0.00539 0.00035 0.02049 D26 -0.02548 -0.00204 0.00310 -0.00178 0.00136 -0.02412 D27 3.11905 0.00085 0.00012 0.00709 0.00721 3.12626 D28 -1.60610 -0.00164 0.01089 -0.01082 0.00014 -1.60596 D29 -2.19649 -0.00081 0.00184 0.00437 0.00622 -2.19026 D30 0.94804 0.00209 -0.00114 0.01325 0.01208 0.96012 D31 2.50608 -0.00041 0.00963 -0.00467 0.00500 2.51108 D32 0.03749 0.00339 0.00552 -0.00870 -0.00323 0.03426 D33 -3.10646 0.00107 0.00791 -0.01583 -0.00794 -3.11440 D34 1.50169 -0.00339 0.00702 -0.01577 -0.00870 1.49299 D35 0.09430 0.00157 -0.00896 0.01730 0.00843 0.10273 D36 -1.83294 0.00003 -0.00976 0.01646 0.00676 -1.82618 D37 2.42465 0.00025 -0.00846 0.01606 0.00758 2.43224 D38 3.09983 -0.00080 -0.00489 -0.00076 -0.00565 3.09418 D39 -0.94133 -0.00196 -0.00257 -0.00693 -0.00949 -0.95082 D40 -0.04226 -0.00018 -0.00463 0.00369 -0.00095 -0.04320 D41 2.19976 -0.00134 -0.00231 -0.00248 -0.00478 2.19498 D42 0.00750 -0.00116 -0.00676 0.00023 -0.00653 0.00097 D43 3.14084 0.00052 0.00054 0.00513 0.00568 -3.13666 D44 -3.13357 -0.00182 -0.00704 -0.00450 -0.01154 3.13808 D45 -0.00022 -0.00014 0.00026 0.00040 0.00067 0.00045 D46 -1.20641 0.00160 0.00680 0.00457 0.01135 -1.19506 D47 3.03224 0.00241 -0.00296 0.01677 0.01374 3.04598 D48 0.89726 0.00243 0.00885 0.00720 0.01608 0.91334 D49 1.05428 0.00011 0.00797 -0.00067 0.00730 1.06158 D50 -0.99026 0.00091 -0.00179 0.01154 0.00969 -0.98057 D51 -3.12524 0.00094 0.01002 0.00196 0.01202 -3.11322 D52 -3.13195 0.00112 0.00693 0.00489 0.01180 -3.12015 D53 0.01739 -0.00046 0.00005 0.00027 0.00034 0.01772 D54 0.92876 0.00196 0.00885 0.00582 0.01467 0.94342 D55 -2.20509 0.00038 0.00198 0.00121 0.00320 -2.20189 D56 -2.42615 -0.00051 -0.00489 -0.01184 -0.01676 -2.44291 D57 -0.88754 -0.00228 -0.00237 -0.00797 -0.01034 -0.89788 D58 1.23463 -0.00052 0.00049 -0.01552 -0.01496 1.21967 D59 -3.00228 -0.00034 0.00678 -0.01792 -0.01112 -3.01340 D60 1.61614 0.00024 -0.00183 -0.01250 -0.01438 1.60177 D61 -3.12844 -0.00153 0.00069 -0.00863 -0.00795 -3.13639 D62 -1.00627 0.00023 0.00355 -0.01618 -0.01257 -1.01883 D63 1.04001 0.00041 0.00984 -0.01858 -0.00873 1.03128 D64 -0.64147 0.00388 0.01094 -0.01173 -0.00085 -0.64232 D65 -2.70177 0.00244 0.00498 -0.00576 -0.00090 -2.70267 D66 1.50923 0.00175 0.00124 -0.01121 -0.01022 1.49902 D67 1.09458 -0.00438 0.00164 0.00092 0.00257 1.09715 D68 -0.00395 -0.00047 -0.00531 0.00037 -0.00495 -0.00891 D69 -2.11942 -0.00368 -0.00963 0.01134 0.00182 -2.11761 D70 2.09177 -0.00056 -0.01188 0.01457 0.00262 2.09440 D71 -3.09895 -0.00223 0.00393 0.00323 0.00715 -3.09180 D72 2.08570 0.00168 -0.00302 0.00268 -0.00038 2.08532 D73 -0.02977 -0.00152 -0.00735 0.01365 0.00639 -0.02338 D74 -2.10176 0.00159 -0.00959 0.01687 0.00720 -2.09456 D75 -1.05777 -0.00234 0.01179 0.00259 0.01444 -1.04333 D76 -2.15630 0.00157 0.00484 0.00205 0.00691 -2.14939 D77 2.01141 -0.00164 0.00052 0.01302 0.01368 2.02509 D78 -0.06058 0.00147 -0.00173 0.01624 0.01449 -0.04609 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.039269 0.001800 NO RMS Displacement 0.007958 0.001200 NO Predicted change in Energy=-3.041532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850646 -0.870297 -0.926169 2 6 0 -1.541565 -0.228519 -0.541095 3 6 0 -1.540982 -0.249496 0.983607 4 6 0 -2.839525 -0.905615 1.358195 5 8 0 -3.581373 -1.226154 0.213916 6 1 0 -0.675175 -0.760514 -0.994965 7 1 0 -0.667786 -0.773400 1.429686 8 8 0 -3.359069 -1.196034 2.422943 9 8 0 -3.378496 -1.125622 -1.995556 10 6 0 -0.301932 1.930899 0.917274 11 6 0 -1.511107 1.332428 1.547275 12 6 0 -1.513190 1.334933 -1.059030 13 6 0 -0.302757 1.931564 -0.427907 14 1 0 -1.490038 1.322991 -2.171331 15 1 0 0.499353 2.323821 -1.061341 16 1 0 0.500839 2.322917 1.549911 17 1 0 -1.485607 1.290834 2.656816 18 6 0 -2.758806 2.016326 1.010351 19 1 0 -2.778892 3.071617 1.389572 20 1 0 -3.684208 1.513540 1.397517 21 6 0 -2.764332 2.011699 -0.513692 22 1 0 -2.811724 3.061451 -0.899650 23 1 0 -3.667492 1.464919 -0.893495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507931 0.000000 3 C 2.397469 1.524846 0.000000 4 C 2.284664 2.398012 1.502339 0.000000 5 O 1.400139 2.392934 2.389452 1.400878 0.000000 6 H 2.179326 1.113395 2.219348 3.200441 3.181855 7 H 3.213148 2.223592 1.111725 2.176934 3.189369 8 O 3.403108 3.609006 2.504608 1.219818 2.220389 9 O 1.219592 2.508897 3.608250 3.403901 2.221043 10 C 4.211998 2.885588 2.508738 3.831397 4.606130 11 C 3.572714 2.607445 1.679612 2.609459 3.551082 12 C 2.582534 1.647253 2.585257 3.552773 3.529439 13 C 3.819742 2.492672 2.877949 4.204156 4.597003 14 H 2.865693 2.251112 3.525470 4.386953 4.069548 15 H 4.630676 3.309146 3.868687 5.237511 5.557062 16 H 5.249767 3.879891 3.332723 4.649538 5.571826 17 H 4.401318 3.540932 2.274931 2.888580 4.085979 18 C 3.477231 2.987974 2.572500 2.943679 3.438691 19 H 4.572362 4.018625 3.567494 3.977817 4.527358 20 H 3.431766 3.374004 2.805893 2.562683 2.986202 21 C 2.912644 2.552350 2.975146 3.467036 3.417698 22 H 3.932031 3.544823 4.015447 4.564675 4.496215 23 H 2.474175 2.740709 3.314329 3.372695 2.911296 6 7 8 9 10 6 H 0.000000 7 H 2.424696 0.000000 8 O 4.367500 2.899687 0.000000 9 O 2.905586 4.382270 4.419103 0.000000 10 C 3.322600 2.776625 4.625022 5.224189 0.000000 11 C 3.397377 2.271459 3.251903 4.699021 1.489018 12 C 2.257714 3.369493 4.683716 3.226574 2.393345 13 C 2.776244 3.301624 5.220177 4.611299 1.345181 14 H 2.527614 4.247149 5.562923 3.097237 3.364614 15 H 3.301068 4.142488 6.278299 5.273436 2.170568 16 H 4.167368 3.311694 5.295667 6.285857 1.094692 17 H 4.266184 2.536876 3.122349 5.573765 2.199267 18 C 4.009195 3.511520 3.560194 4.392190 2.460120 19 H 4.979645 4.386631 4.429142 5.425443 2.767604 20 H 4.466494 3.785489 2.915305 4.309476 3.441600 21 C 3.504478 3.991115 4.389429 3.523621 2.849142 22 H 4.379652 4.972762 5.428203 4.365069 3.298245 23 H 3.730524 4.405165 4.263162 2.830011 3.850067 11 12 13 14 15 11 C 0.000000 12 C 2.606307 0.000000 13 C 2.391739 1.489776 0.000000 14 H 3.718677 1.112606 2.195342 0.000000 15 H 3.439432 2.242373 1.094754 2.488256 0.000000 16 H 2.242544 3.440785 2.170412 4.337175 2.611253 17 H 1.110613 3.716210 3.365291 4.828256 4.339565 18 C 1.520775 2.509620 2.847445 3.494794 3.873250 19 H 2.157991 3.257871 3.276307 4.171194 4.160897 20 H 2.185771 3.283267 3.865375 4.193729 4.919830 21 C 2.505907 1.523405 2.464373 2.201343 3.324001 22 H 3.266278 2.166208 2.791792 2.527107 3.396097 23 H 3.259587 2.164559 3.428698 2.528698 4.257756 16 17 18 19 20 16 H 0.000000 17 H 2.497279 0.000000 18 C 3.318194 2.204137 0.000000 19 H 3.367921 2.539622 1.121540 0.000000 20 H 4.265318 2.543478 1.122079 1.802017 0.000000 21 C 3.875134 3.493838 1.524060 2.178543 2.178774 22 H 4.185554 4.188332 2.177888 2.289481 2.904176 23 H 4.907279 4.170807 2.180456 2.929758 2.291588 21 22 23 21 C 0.000000 22 H 1.119459 0.000000 23 H 1.122015 1.811434 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 -1.416133 1.137768 -0.210989 2 6 0 -0.127123 0.761046 -0.896838 3 6 0 -0.126011 -0.763798 -0.894721 4 6 0 -1.411653 -1.146880 -0.218411 5 8 0 -2.117888 -0.006786 0.186408 6 1 0 -0.059590 1.205859 -1.915282 7 1 0 -0.037422 -1.218715 -1.905234 8 8 0 -1.938019 -2.215343 0.044804 9 8 0 -1.943764 2.203734 0.058689 10 6 0 2.366929 -0.665767 -0.631267 11 6 0 1.183201 -1.303454 0.008512 12 6 0 1.153571 1.302590 -0.013663 13 6 0 2.351271 0.679269 -0.643281 14 1 0 1.144369 2.414556 -0.050244 15 1 0 3.130131 1.317706 -1.072539 16 1 0 3.160772 -1.293260 -1.048897 17 1 0 1.177238 -2.413526 -0.025667 18 6 0 1.005226 -0.754872 1.415686 19 1 0 1.855304 -1.118031 2.050771 20 1 0 0.061820 -1.148610 1.878305 21 6 0 0.980439 0.768931 1.402669 22 1 0 1.801160 1.170809 2.049277 23 1 0 0.005295 1.141382 1.814120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834037 0.8983425 0.6741855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2396390162 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) = -0.144989045752 A.U. after 11 cycles Convg = 0.7668D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188589 0.000404437 0.000982061 2 6 -0.001030953 0.045401579 -0.014877843 3 6 0.001637385 0.051992915 0.018538524 4 6 -0.000980719 0.001465834 -0.000036417 5 8 0.000509402 -0.001955525 -0.000184610 6 1 -0.000180292 0.000105343 -0.000200390 7 1 0.000182699 -0.000209004 0.000030188 8 8 -0.000183483 -0.000484361 0.000685964 9 8 -0.000278660 -0.000424646 -0.000833321 10 6 0.000528356 -0.000842679 0.000232239 11 6 -0.002263543 -0.052121587 -0.018483757 12 6 -0.000282395 -0.045523293 0.014294505 13 6 0.001026389 0.000360460 -0.000029733 14 1 0.000123784 0.000445811 -0.000500900 15 1 -0.000143960 0.000072554 0.000100421 16 1 -0.000139098 0.000001665 -0.000011341 17 1 0.000168703 0.000037528 0.000511234 18 6 -0.000801334 0.001985505 0.000546917 19 1 -0.000046925 0.000022623 -0.000034922 20 1 0.001662826 -0.001233881 0.000614997 21 6 0.000163343 -0.000798612 -0.000627727 22 1 -0.000219471 0.000141369 -0.000494736 23 1 -0.000640645 0.001155967 -0.000221356 ------------------------------------------------------------------- Cartesian Forces: Max 0.052121587 RMS 0.012453354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048249357 RMS 0.005465573 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.27D-04 DEPred=-3.04D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 7.64D-02 DXNew= 5.0454D+00 2.2918D-01 Trust test= 1.07D+00 RLast= 7.64D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00846 0.01667 0.01922 0.02221 0.02316 Eigenvalues --- 0.02382 0.02500 0.02637 0.02842 0.03051 Eigenvalues --- 0.03260 0.03729 0.04011 0.04505 0.05339 Eigenvalues --- 0.05940 0.06110 0.06648 0.07322 0.08092 Eigenvalues --- 0.08564 0.09637 0.09850 0.10739 0.10955 Eigenvalues --- 0.11049 0.12523 0.13542 0.15898 0.15931 Eigenvalues --- 0.16038 0.17013 0.18381 0.19426 0.20522 Eigenvalues --- 0.23350 0.24719 0.28088 0.29238 0.30735 Eigenvalues --- 0.30996 0.31009 0.31711 0.32627 0.33685 Eigenvalues --- 0.33700 0.33854 0.34197 0.34771 0.35709 Eigenvalues --- 0.39876 0.41448 0.43242 0.49682 0.50492 Eigenvalues --- 0.55026 0.62431 0.70045 0.79866 0.96543 Eigenvalues --- 1.271461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.07762893D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04391 -0.07015 0.02624 Iteration 1 RMS(Cart)= 0.00742037 RMS(Int)= 0.00004679 Iteration 2 RMS(Cart)= 0.00004530 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002368 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84958 0.00186 0.00004 -0.00414 -0.00409 2.84548 R2 2.64588 -0.00030 0.00018 0.00080 0.00100 2.64688 R3 2.30470 0.00094 0.00008 0.00071 0.00079 2.30548 R4 5.50410 -0.00879 -0.00056 0.00338 0.00280 5.50690 R5 4.67551 0.00072 -0.00294 0.02106 0.01811 4.69362 R6 2.88154 0.00119 -0.00006 0.00068 0.00061 2.88215 R7 2.10401 -0.00011 0.00016 0.00109 0.00125 2.10526 R8 3.11286 -0.04109 0.00000 0.00000 0.00000 3.11286 R9 2.83901 0.00230 0.00037 0.00258 0.00295 2.84196 R10 2.10086 0.00025 0.00023 0.00170 0.00192 2.10278 R11 3.17401 -0.04825 0.00000 0.00000 0.00000 3.17401 R12 2.64728 0.00198 0.00036 0.00074 0.00110 2.64838 R13 2.30512 0.00079 0.00003 0.00044 0.00047 2.30559 R14 4.84277 -0.00504 -0.00276 0.01807 0.01534 4.85811 R15 2.81384 0.00047 -0.00018 0.00151 0.00131 2.81515 R16 2.54202 -0.00016 0.00063 0.00118 0.00183 2.54385 R17 2.06867 -0.00011 0.00004 -0.00073 -0.00069 2.06797 R18 2.09875 0.00051 0.00010 0.00155 0.00165 2.10041 R19 2.87385 0.00223 -0.00037 0.00023 -0.00016 2.87368 R20 2.81527 0.00020 -0.00002 0.00264 0.00265 2.81792 R21 2.10252 0.00050 -0.00002 0.00069 0.00067 2.10319 R22 2.87882 0.00334 0.00004 0.00273 0.00279 2.88161 R23 2.06879 -0.00014 0.00006 -0.00087 -0.00081 2.06797 R24 2.11940 0.00001 -0.00008 0.00068 0.00060 2.12000 R25 2.12042 -0.00047 -0.00044 -0.00204 -0.00249 2.11794 R26 2.88006 0.00053 0.00000 0.00128 0.00126 2.88132 R27 2.11547 0.00031 -0.00011 0.00195 0.00184 2.11731 R28 2.12030 0.00229 -0.00003 0.00020 0.00017 2.12047 A1 1.93190 0.00033 -0.00004 0.00059 0.00058 1.93248 A2 2.33056 -0.00055 0.00018 0.00086 0.00102 2.33158 A3 1.06670 -0.00737 -0.00043 -0.00656 -0.00700 1.05971 A4 1.45206 -0.00579 -0.00050 -0.00606 -0.00656 1.44550 A5 2.02071 0.00021 -0.00014 -0.00141 -0.00160 2.01912 A6 1.72302 0.00217 -0.00013 0.01401 0.01384 1.73686 A7 1.62765 0.00189 -0.00029 0.01580 0.01549 1.64315 A8 1.92213 0.00280 0.00020 0.00212 0.00232 1.92445 A9 1.63713 0.00193 0.00035 0.00127 0.00163 1.63876 A10 1.82329 0.00093 0.00026 0.00194 0.00216 1.82545 A11 1.94774 -0.00037 -0.00028 -0.00306 -0.00334 1.94440 A12 1.98312 -0.00057 -0.00008 0.00117 0.00110 1.98421 A13 1.82863 -0.00176 -0.00020 -0.00177 -0.00196 1.82668 A14 1.99105 -0.00031 -0.00012 -0.00110 -0.00122 1.98983 A15 1.95308 0.00051 0.00030 -0.00039 -0.00009 1.95299 A16 1.93263 0.00131 0.00008 0.00013 0.00019 1.93282 A17 2.33195 -0.00082 0.00003 -0.00049 -0.00046 2.33150 A18 1.44693 -0.00563 0.00012 -0.00849 -0.00837 1.43857 A19 2.01857 -0.00050 -0.00011 0.00041 0.00030 2.01887 A20 1.62481 0.00248 -0.00062 0.01589 0.01526 1.64007 A21 1.64183 0.00188 0.00038 0.00120 0.00158 1.64341 A22 1.90772 -0.00092 -0.00015 -0.00032 -0.00054 1.90718 A23 2.00733 0.00008 -0.00039 0.00339 0.00294 2.01026 A24 2.08855 -0.00010 0.00021 -0.00376 -0.00356 2.08499 A25 2.18730 0.00002 0.00018 0.00043 0.00060 2.18790 A26 2.00325 -0.00061 -0.00007 -0.00314 -0.00318 2.00006 A27 1.91359 0.00141 -0.00011 0.00196 0.00182 1.91541 A28 1.96969 -0.00064 0.00014 -0.00034 -0.00019 1.96950 A29 1.99425 0.00003 -0.00012 -0.00115 -0.00126 1.99299 A30 1.91529 0.00123 -0.00031 0.00196 0.00160 1.91689 A31 1.96030 -0.00091 0.00004 -0.00217 -0.00210 1.95820 A32 2.00858 -0.00120 -0.00060 0.00113 0.00053 2.00912 A33 2.18748 0.00057 0.00023 0.00052 0.00074 2.18822 A34 2.08711 0.00063 0.00037 -0.00164 -0.00127 2.08584 A35 1.89490 0.00280 0.00039 0.00367 0.00402 1.89891 A36 1.93190 -0.00206 -0.00075 -0.01585 -0.01655 1.91535 A37 1.93335 -0.00120 -0.00049 0.00143 0.00095 1.93431 A38 1.86521 -0.00071 0.00078 -0.00275 -0.00199 1.86322 A39 1.91868 -0.00072 0.00036 0.00233 0.00269 1.92137 A40 1.91845 0.00192 -0.00023 0.01098 0.01068 1.92913 A41 1.71718 -0.00504 0.00145 0.00447 0.00585 1.72302 A42 1.08611 -0.00512 0.00086 0.00460 0.00544 1.09156 A43 1.71603 -0.00079 0.00005 0.00308 0.00311 1.71914 A44 2.64201 0.00137 -0.00030 -0.00117 -0.00144 2.64057 A45 1.93514 -0.00075 -0.00020 0.00301 0.00275 1.93789 A46 1.90491 0.00427 0.00013 -0.00729 -0.00714 1.89777 A47 1.90014 -0.00012 0.00024 0.00998 0.01021 1.91035 A48 1.91992 -0.00043 0.00007 -0.00157 -0.00147 1.91845 A49 1.92079 -0.00082 -0.00066 0.00243 0.00174 1.92253 A50 1.88199 -0.00214 0.00043 -0.00681 -0.00637 1.87562 D1 0.01456 0.00145 0.00108 -0.00830 -0.00720 0.00737 D2 2.16443 0.00114 0.00098 -0.00737 -0.00637 2.15805 D3 -3.13217 -0.00149 0.00058 0.00221 0.00279 -3.12938 D4 -0.98231 -0.00180 0.00048 0.00314 0.00361 -0.97869 D5 1.56214 0.00100 0.00077 0.00571 0.00649 1.56863 D6 -2.57118 0.00069 0.00068 0.00664 0.00731 -2.56387 D7 1.60148 0.00127 0.00059 0.00634 0.00693 1.60841 D8 -2.53184 0.00097 0.00049 0.00727 0.00776 -2.52408 D9 -0.03042 -0.00275 -0.00090 0.01536 0.01444 -0.01599 D10 3.11531 -0.00038 -0.00050 0.00689 0.00641 3.12171 D11 -1.11825 0.00439 -0.00040 0.01755 0.01719 -1.10106 D12 -1.49569 0.00272 -0.00027 0.01593 0.01566 -1.48004 D13 0.55727 -0.00133 -0.00053 0.00058 0.00001 0.55728 D14 -1.34982 -0.00103 -0.00026 -0.00113 -0.00138 -1.35120 D15 1.93567 -0.00294 0.00167 -0.00588 -0.00419 1.93148 D16 2.45759 -0.00191 -0.00049 -0.00600 -0.00657 2.45102 D17 0.55050 -0.00161 -0.00022 -0.00771 -0.00796 0.54254 D18 -2.44720 -0.00352 0.00171 -0.01246 -0.01077 -2.45797 D19 -1.70228 0.00060 -0.00064 0.00061 -0.00005 -1.70233 D20 2.67382 0.00090 -0.00036 -0.00110 -0.00145 2.67237 D21 -0.32388 -0.00101 0.00157 -0.00585 -0.00426 -0.32814 D22 0.00553 0.00032 -0.00082 -0.00135 -0.00219 0.00334 D23 2.14724 -0.00046 -0.00065 -0.00373 -0.00439 2.14285 D24 -2.12122 0.00048 -0.00059 0.00044 -0.00016 -2.12139 D25 0.02049 -0.00030 -0.00043 -0.00195 -0.00237 0.01813 D26 -0.02412 -0.00201 0.00033 0.01063 0.01098 -0.01314 D27 3.12626 0.00025 0.00033 0.00312 0.00346 3.12972 D28 -1.60596 -0.00240 0.00096 -0.00325 -0.00227 -1.60823 D29 -2.19026 -0.00076 0.00043 0.01339 0.01383 -2.17643 D30 0.96012 0.00150 0.00043 0.00588 0.00631 0.96643 D31 2.51108 -0.00115 0.00107 -0.00049 0.00058 2.51166 D32 0.03426 0.00300 0.00034 -0.01631 -0.01596 0.01829 D33 -3.11440 0.00119 0.00035 -0.01028 -0.00992 -3.12432 D34 1.49299 -0.00207 0.00024 -0.01943 -0.01920 1.47379 D35 0.10273 0.00101 -0.00042 0.01177 0.01136 0.11409 D36 -1.82618 0.00003 -0.00056 0.01353 0.01307 -1.81311 D37 2.43224 0.00010 -0.00041 0.01133 0.01092 2.44316 D38 3.09418 -0.00033 -0.00068 0.01293 0.01224 3.10642 D39 -0.95082 -0.00049 -0.00064 0.01159 0.01096 -0.93986 D40 -0.04320 -0.00025 -0.00045 0.00035 -0.00009 -0.04329 D41 2.19498 -0.00041 -0.00041 -0.00098 -0.00137 2.19361 D42 0.00097 -0.00045 -0.00088 -0.01076 -0.01164 -0.01067 D43 -3.13666 0.00012 0.00030 -0.01329 -0.01300 3.13352 D44 3.13808 -0.00054 -0.00113 0.00262 0.00152 3.13959 D45 0.00045 0.00003 0.00005 0.00009 0.00015 0.00060 D46 -1.19506 -0.00006 0.00110 -0.00545 -0.00437 -1.19943 D47 3.04598 0.00031 0.00034 0.00473 0.00502 3.05100 D48 0.91334 0.00011 0.00149 0.00067 0.00215 0.91548 D49 1.06158 -0.00022 0.00102 -0.00833 -0.00731 1.05427 D50 -0.98057 0.00014 0.00027 0.00185 0.00209 -0.97848 D51 -3.11322 -0.00006 0.00141 -0.00221 -0.00079 -3.11400 D52 -3.12015 0.00065 0.00113 -0.00349 -0.00238 -3.12253 D53 0.01772 0.00011 0.00002 -0.00112 -0.00110 0.01662 D54 0.94342 0.00082 0.00142 -0.00129 0.00012 0.94354 D55 -2.20189 0.00028 0.00031 0.00109 0.00140 -2.20048 D56 -2.44291 0.00175 -0.00117 0.00909 0.00791 -2.43500 D57 -0.89788 -0.00081 -0.00066 0.01298 0.01232 -0.88557 D58 1.21967 0.00098 -0.00061 0.00815 0.00755 1.22722 D59 -3.01340 0.00075 0.00011 0.00154 0.00161 -3.01179 D60 1.60177 0.00142 -0.00079 0.01074 0.00994 1.61171 D61 -3.13639 -0.00114 -0.00029 0.01463 0.01435 -3.12204 D62 -1.01883 0.00065 -0.00024 0.00980 0.00958 -1.00925 D63 1.03128 0.00042 0.00048 0.00319 0.00365 1.03492 D64 -0.64232 0.00346 0.00093 -0.01092 -0.00996 -0.65228 D65 -2.70267 0.00164 0.00040 -0.00506 -0.00472 -2.70739 D66 1.49902 0.00186 -0.00034 -0.01229 -0.01270 1.48631 D67 1.09715 -0.00565 0.00026 -0.00537 -0.00510 1.09205 D68 -0.00891 0.00009 -0.00068 -0.01129 -0.01197 -0.02087 D69 -2.11761 -0.00449 -0.00077 -0.00308 -0.00384 -2.12144 D70 2.09440 -0.00109 -0.00093 0.00475 0.00382 2.09822 D71 -3.09180 -0.00339 0.00066 0.00163 0.00228 -3.08953 D72 2.08532 0.00235 -0.00028 -0.00430 -0.00459 2.08073 D73 -0.02338 -0.00223 -0.00037 0.00391 0.00354 -0.01984 D74 -2.09456 0.00117 -0.00053 0.01174 0.01120 -2.08336 D75 -1.04333 -0.00354 0.00167 0.00620 0.00790 -1.03542 D76 -2.14939 0.00220 0.00073 0.00028 0.00104 -2.14835 D77 2.02509 -0.00238 0.00065 0.00849 0.00917 2.03427 D78 -0.04609 0.00102 0.00048 0.01632 0.01683 -0.02926 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.038256 0.001800 NO RMS Displacement 0.007417 0.001200 NO Predicted change in Energy=-1.277410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854289 -0.874271 -0.923956 2 6 0 -1.550651 -0.224703 -0.541969 3 6 0 -1.542581 -0.247050 0.983014 4 6 0 -2.837982 -0.911066 1.360821 5 8 0 -3.575795 -1.246398 0.217458 6 1 0 -0.683605 -0.751788 -1.001896 7 1 0 -0.664454 -0.769590 1.423517 8 8 0 -3.353798 -1.203117 2.427217 9 8 0 -3.383406 -1.134188 -1.992085 10 6 0 -0.300366 1.921588 0.920514 11 6 0 -1.516385 1.334021 1.549249 12 6 0 -1.509237 1.337223 -1.063620 13 6 0 -0.298976 1.930369 -0.425604 14 1 0 -1.483504 1.335034 -2.176279 15 1 0 0.502926 2.327126 -1.055749 16 1 0 0.500175 2.310650 1.557154 17 1 0 -1.492170 1.299528 2.659937 18 6 0 -2.758960 2.022786 1.006937 19 1 0 -2.780070 3.079362 1.383448 20 1 0 -3.676411 1.518728 1.407337 21 6 0 -2.764089 2.009992 -0.517730 22 1 0 -2.808659 3.059266 -0.908121 23 1 0 -3.672222 1.470788 -0.896765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505764 0.000000 3 C 2.398024 1.525169 0.000000 4 C 2.285131 2.397692 1.503901 0.000000 5 O 1.400669 2.392028 2.391386 1.401461 0.000000 6 H 2.175533 1.114055 2.220916 3.201428 3.177455 7 H 3.212003 2.223821 1.112743 2.179030 3.187135 8 O 3.404116 3.608975 2.506051 1.220065 2.221303 9 O 1.220009 2.507786 3.609275 3.404298 2.220739 10 C 4.212057 2.882470 2.500000 3.828485 4.610732 11 C 3.575372 2.608445 1.679611 2.612000 3.559971 12 C 2.592177 1.647254 2.588387 3.563465 3.547805 13 C 3.826745 2.494907 2.876093 4.208517 4.609003 14 H 2.885896 2.260145 3.533782 4.403483 4.095296 15 H 4.640820 3.315566 3.868726 5.242840 5.570197 16 H 5.249005 3.878172 3.323300 4.643414 5.573231 17 H 4.407387 3.546674 2.281779 2.895797 4.097430 18 C 3.482869 2.985017 2.575326 2.956174 3.460933 19 H 4.578301 4.016907 3.571658 3.990912 4.550264 20 H 3.440531 3.370193 2.802008 2.570802 3.011952 21 C 2.914126 2.543006 2.972971 3.473758 3.435614 22 H 3.933834 3.535690 4.013860 4.573018 4.515990 23 H 2.483758 2.738911 3.319625 3.386130 2.938347 6 7 8 9 10 6 H 0.000000 7 H 2.425553 0.000000 8 O 4.369490 2.903090 0.000000 9 O 2.900970 4.380864 4.419938 0.000000 10 C 3.315037 2.761885 4.621405 5.227440 0.000000 11 C 3.398891 2.273054 3.253304 4.703070 1.489713 12 C 2.247097 3.367220 4.694856 3.237658 2.395754 13 C 2.770201 3.292810 5.223912 4.621588 1.346147 14 H 2.524647 4.249567 5.579641 3.120995 3.366599 15 H 3.300071 4.135116 6.282355 5.287816 2.171486 16 H 4.162763 3.295770 5.287407 6.288577 1.094324 17 H 4.274423 2.548548 3.127787 5.580417 2.198396 18 C 4.005092 3.515374 3.574559 4.398926 2.462193 19 H 4.976217 4.392251 4.445024 5.432516 2.775550 20 H 4.462794 3.782664 2.924495 4.322022 3.434672 21 C 3.491455 3.987854 4.398243 3.527484 2.854170 22 H 4.364491 4.969335 5.439629 4.369252 3.306017 23 H 3.725953 4.410178 4.277851 2.840605 3.856830 11 12 13 14 15 11 C 0.000000 12 C 2.612881 0.000000 13 C 2.395362 1.491179 0.000000 14 H 3.725673 1.112959 2.195994 0.000000 15 H 3.442367 2.242492 1.094325 2.487115 0.000000 16 H 2.240621 3.442928 2.171310 4.338817 2.612956 17 H 1.111487 3.723786 3.367823 4.836354 4.340816 18 C 1.520688 2.513765 2.848199 3.497522 3.871330 19 H 2.161158 3.261627 3.278518 4.170782 4.158558 20 H 2.172549 3.291689 3.864736 4.205341 4.918044 21 C 2.507210 1.524883 2.468118 2.201421 3.326173 22 H 3.268808 2.162894 2.793875 2.517387 3.394763 23 H 3.263330 2.173519 3.436858 2.538912 4.265027 16 17 18 19 20 16 H 0.000000 17 H 2.491573 0.000000 18 C 3.317765 2.204601 0.000000 19 H 3.373588 2.540850 1.121855 0.000000 20 H 4.253640 2.527442 1.120763 1.799882 0.000000 21 C 3.879556 3.495726 1.524729 2.181349 2.186219 22 H 4.193612 4.190567 2.178121 2.291835 2.913348 23 H 4.912839 4.175175 2.182391 2.929645 2.304604 21 22 23 21 C 0.000000 22 H 1.120432 0.000000 23 H 1.122103 1.808075 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 -1.417931 1.137833 -0.208133 2 6 0 -0.127813 0.760956 -0.887018 3 6 0 -0.125593 -0.764211 -0.888287 4 6 0 -1.414850 -1.147284 -0.215391 5 8 0 -2.128280 -0.006433 0.176486 6 1 0 -0.057578 1.209465 -1.904380 7 1 0 -0.035939 -1.215989 -1.901231 8 8 0 -1.941276 -2.216087 0.047468 9 8 0 -1.947936 2.203832 0.058631 10 6 0 2.360366 -0.673102 -0.639882 11 6 0 1.182037 -1.306198 0.015842 12 6 0 1.161870 1.306367 -0.019440 13 6 0 2.354446 0.672978 -0.652050 14 1 0 1.163577 2.418757 -0.054992 15 1 0 3.136831 1.306114 -1.081654 16 1 0 3.148752 -1.306705 -1.057663 17 1 0 1.179487 -2.417368 -0.010590 18 6 0 1.014800 -0.748697 1.420732 19 1 0 1.866183 -1.108859 2.056334 20 1 0 0.075583 -1.153329 1.879269 21 6 0 0.985696 0.775602 1.399193 22 1 0 1.809601 1.182223 2.040449 23 1 0 0.015262 1.149733 1.820382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824845 0.8956856 0.6722371 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 473.9493640050 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) = -0.145072707799 A.U. after 11 cycles Convg = 0.8592D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167526 -0.000377955 0.000452414 2 6 0.002584130 0.045744384 -0.016028554 3 6 -0.000312855 0.051430071 0.019015767 4 6 -0.000234680 0.000786577 -0.000140596 5 8 0.000993398 -0.000819454 0.000239358 6 1 -0.000188460 -0.000699142 0.000332395 7 1 -0.000466227 0.000160063 -0.000107854 8 8 0.000019425 -0.000128421 0.000002035 9 8 0.000036282 -0.000021703 -0.000213678 10 6 -0.000445948 0.000850935 -0.000986112 11 6 0.000189295 -0.051904904 -0.019800787 12 6 -0.003045424 -0.044965550 0.016852337 13 6 -0.000545305 -0.000679394 0.001274391 14 1 0.000173786 -0.000338998 0.000093099 15 1 0.000155791 -0.000076094 0.000052139 16 1 0.000344662 -0.000052129 -0.000078277 17 1 -0.000025575 -0.000518414 -0.000212523 18 6 0.000212499 0.000831669 0.000701369 19 1 0.000320683 -0.000217067 -0.000461849 20 1 -0.000055366 -0.001179915 -0.000395646 21 6 0.000572610 0.001684422 -0.000445471 22 1 -0.000391899 0.000083980 -0.000064194 23 1 0.000276702 0.000407042 -0.000079763 ------------------------------------------------------------------- Cartesian Forces: Max 0.051904904 RMS 0.012499194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047855347 RMS 0.005438458 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 14 15 16 17 DE= -8.37D-05 DEPred=-1.28D-04 R= 6.55D-01 SS= 1.41D+00 RLast= 8.73D-02 DXNew= 5.0454D+00 2.6181D-01 Trust test= 6.55D-01 RLast= 8.73D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00738 0.01643 0.01789 0.01961 0.02314 Eigenvalues --- 0.02431 0.02516 0.02683 0.02878 0.03110 Eigenvalues --- 0.03301 0.03811 0.04172 0.04489 0.05303 Eigenvalues --- 0.05911 0.06658 0.06764 0.07346 0.08169 Eigenvalues --- 0.08479 0.09816 0.10112 0.10776 0.11003 Eigenvalues --- 0.11279 0.12402 0.13604 0.15774 0.15947 Eigenvalues --- 0.16090 0.17167 0.18442 0.19467 0.20407 Eigenvalues --- 0.22994 0.24786 0.28281 0.29227 0.30681 Eigenvalues --- 0.30996 0.31047 0.31865 0.33345 0.33690 Eigenvalues --- 0.33776 0.33862 0.34253 0.35013 0.36726 Eigenvalues --- 0.39868 0.41518 0.44978 0.49617 0.50480 Eigenvalues --- 0.55726 0.62444 0.71581 0.81964 0.96897 Eigenvalues --- 1.270771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.88073623D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75652 0.49004 -0.14091 -0.10565 Iteration 1 RMS(Cart)= 0.00384858 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84548 0.00364 0.00156 -0.00267 -0.00111 2.84437 R2 2.64688 -0.00087 -0.00001 0.00036 0.00034 2.64722 R3 2.30548 0.00018 -0.00017 0.00051 0.00034 2.30583 R4 5.50690 -0.00862 -0.00032 0.00707 0.00673 5.51363 R5 4.69362 0.00066 0.00496 0.00874 0.01369 4.70731 R6 2.88215 0.00152 0.00002 -0.00030 -0.00029 2.88186 R7 2.10526 0.00005 0.00032 -0.00015 0.00018 2.10544 R8 3.11286 -0.04099 0.00000 0.00000 0.00000 3.11286 R9 2.84196 0.00116 0.00039 -0.00161 -0.00122 2.84074 R10 2.10278 -0.00049 0.00008 -0.00055 -0.00047 2.10231 R11 3.17401 -0.04786 0.00000 0.00000 0.00000 3.17401 R12 2.64838 0.00068 -0.00012 -0.00074 -0.00088 2.64750 R13 2.30559 0.00002 -0.00017 0.00036 0.00019 2.30578 R14 4.85811 -0.00521 0.00466 0.00692 0.01158 4.86969 R15 2.81515 -0.00069 0.00005 -0.00059 -0.00055 2.81460 R16 2.54385 -0.00270 -0.00002 -0.00069 -0.00072 2.54313 R17 2.06797 0.00019 0.00005 0.00034 0.00039 2.06837 R18 2.10041 -0.00020 -0.00070 0.00061 -0.00009 2.10031 R19 2.87368 0.00281 -0.00010 0.00095 0.00084 2.87453 R20 2.81792 -0.00097 -0.00034 0.00042 0.00009 2.81801 R21 2.10319 -0.00009 -0.00059 0.00055 -0.00004 2.10315 R22 2.88161 0.00044 -0.00148 -0.00068 -0.00215 2.87946 R23 2.06797 0.00006 0.00004 0.00008 0.00012 2.06809 R24 2.12000 -0.00037 0.00023 -0.00069 -0.00046 2.11954 R25 2.11794 0.00037 0.00012 -0.00024 -0.00013 2.11781 R26 2.88132 -0.00129 -0.00249 0.00213 -0.00033 2.88099 R27 2.11731 0.00012 0.00005 0.00099 0.00104 2.11835 R28 2.12047 0.00164 -0.00061 -0.00067 -0.00127 2.11920 A1 1.93248 0.00037 0.00017 0.00006 0.00016 1.93265 A2 2.33158 -0.00050 -0.00001 0.00021 0.00019 2.33177 A3 1.05971 -0.00651 0.00224 -0.00122 0.00104 1.06074 A4 1.44550 -0.00510 0.00242 -0.00176 0.00062 1.44612 A5 2.01912 0.00014 -0.00009 -0.00029 -0.00040 2.01872 A6 1.73686 0.00169 -0.00005 0.00621 0.00613 1.74299 A7 1.64315 0.00130 -0.00026 0.00626 0.00599 1.64914 A8 1.92445 0.00258 -0.00058 -0.00068 -0.00128 1.92318 A9 1.63876 0.00190 -0.00068 0.00027 -0.00038 1.63837 A10 1.82545 -0.00034 -0.00024 -0.00079 -0.00109 1.82436 A11 1.94440 -0.00005 0.00062 -0.00310 -0.00247 1.94193 A12 1.98421 -0.00006 -0.00064 -0.00136 -0.00199 1.98222 A13 1.82668 -0.00103 -0.00008 0.00173 0.00162 1.82830 A14 1.98983 -0.00043 -0.00023 0.00033 0.00011 1.98995 A15 1.95299 -0.00005 -0.00103 -0.00119 -0.00221 1.95078 A16 1.93282 0.00152 0.00052 -0.00179 -0.00126 1.93155 A17 2.33150 -0.00092 -0.00044 0.00097 0.00050 2.33200 A18 1.43857 -0.00534 -0.00113 -0.00351 -0.00466 1.43390 A19 2.01887 -0.00060 -0.00009 0.00083 0.00076 2.01963 A20 1.64007 0.00221 0.00031 0.00777 0.00807 1.64813 A21 1.64341 0.00166 -0.00225 0.00213 -0.00012 1.64329 A22 1.90718 -0.00057 -0.00021 0.00098 0.00068 1.90786 A23 2.01026 -0.00111 -0.00133 -0.00143 -0.00276 2.00750 A24 2.08499 0.00079 0.00043 0.00124 0.00167 2.08666 A25 2.18790 0.00032 0.00090 0.00022 0.00112 2.18902 A26 2.00006 -0.00048 0.00042 0.00141 0.00182 2.00189 A27 1.91541 0.00159 -0.00064 0.00044 -0.00020 1.91522 A28 1.96950 -0.00083 -0.00091 0.00277 0.00186 1.97136 A29 1.99299 -0.00044 0.00094 -0.00090 0.00003 1.99302 A30 1.91689 0.00160 -0.00053 0.00157 0.00105 1.91795 A31 1.95820 -0.00092 0.00021 0.00112 0.00132 1.95952 A32 2.00912 -0.00064 -0.00106 0.00051 -0.00055 2.00857 A33 2.18822 0.00021 0.00079 -0.00064 0.00014 2.18836 A34 2.08584 0.00043 0.00029 0.00012 0.00039 2.08624 A35 1.89891 0.00284 -0.00073 0.00154 0.00080 1.89971 A36 1.91535 -0.00086 0.00281 -0.00393 -0.00117 1.91418 A37 1.93431 -0.00172 -0.00067 -0.00031 -0.00097 1.93333 A38 1.86322 -0.00061 -0.00239 0.00388 0.00148 1.86470 A39 1.92137 -0.00068 -0.00021 -0.00034 -0.00055 1.92082 A40 1.92913 0.00110 0.00118 -0.00067 0.00051 1.92964 A41 1.72302 -0.00499 -0.00169 0.00331 0.00156 1.72459 A42 1.09156 -0.00615 -0.00220 -0.00172 -0.00391 1.08765 A43 1.71914 -0.00072 0.00018 0.00057 0.00073 1.71987 A44 2.64057 0.00118 0.00067 -0.00186 -0.00129 2.63928 A45 1.93789 -0.00114 -0.00049 -0.00170 -0.00221 1.93568 A46 1.89777 0.00502 -0.00060 0.00171 0.00115 1.89892 A47 1.91035 -0.00103 0.00011 0.00066 0.00074 1.91109 A48 1.91845 -0.00026 -0.00021 0.00127 0.00101 1.91946 A49 1.92253 -0.00059 0.00093 -0.00007 0.00083 1.92337 A50 1.87562 -0.00196 0.00034 -0.00185 -0.00149 1.87413 D1 0.00737 0.00109 -0.00379 -0.00577 -0.00954 -0.00217 D2 2.15805 0.00077 -0.00437 -0.00969 -0.01404 2.14401 D3 -3.12938 -0.00162 -0.00181 -0.00104 -0.00286 -3.13223 D4 -0.97869 -0.00194 -0.00239 -0.00496 -0.00735 -0.98605 D5 1.56863 0.00042 -0.00306 0.00124 -0.00183 1.56680 D6 -2.56387 0.00010 -0.00364 -0.00268 -0.00633 -2.57020 D7 1.60841 0.00054 -0.00318 0.00030 -0.00288 1.60553 D8 -2.52408 0.00022 -0.00376 -0.00362 -0.00738 -2.53147 D9 -0.01599 -0.00252 0.00175 0.00993 0.01167 -0.00431 D10 3.12171 -0.00034 0.00016 0.00613 0.00630 3.12801 D11 -1.10106 0.00387 -0.00064 0.00912 0.00849 -1.09257 D12 -1.48004 0.00244 -0.00074 0.00947 0.00877 -1.47127 D13 0.55728 -0.00117 0.00052 -0.00032 0.00019 0.55747 D14 -1.35120 -0.00039 0.00111 0.00184 0.00295 -1.34825 D15 1.93148 -0.00293 -0.00556 0.00184 -0.00373 1.92775 D16 2.45102 -0.00157 0.00066 -0.00356 -0.00290 2.44812 D17 0.54254 -0.00080 0.00126 -0.00141 -0.00014 0.54240 D18 -2.45797 -0.00334 -0.00542 -0.00140 -0.00682 -2.46479 D19 -1.70233 0.00060 0.00025 -0.00083 -0.00059 -1.70292 D20 2.67237 0.00138 0.00084 0.00133 0.00217 2.67454 D21 -0.32814 -0.00116 -0.00584 0.00133 -0.00451 -0.33264 D22 0.00334 0.00064 0.00418 -0.00027 0.00389 0.00723 D23 2.14285 -0.00039 0.00269 -0.00035 0.00233 2.14518 D24 -2.12139 0.00097 0.00394 0.00488 0.00881 -2.11257 D25 0.01813 -0.00006 0.00245 0.00480 0.00726 0.02538 D26 -0.01314 -0.00220 -0.00344 0.00625 0.00281 -0.01032 D27 3.12972 0.00027 0.00089 -0.00048 0.00042 3.13014 D28 -1.60823 -0.00239 -0.00327 -0.00103 -0.00428 -1.61251 D29 -2.17643 -0.00097 -0.00248 0.00539 0.00290 -2.17353 D30 0.96643 0.00150 0.00185 -0.00134 0.00050 0.96693 D31 2.51166 -0.00116 -0.00232 -0.00188 -0.00420 2.50747 D32 0.01829 0.00298 0.00113 -0.01014 -0.00900 0.00930 D33 -3.12432 0.00099 -0.00234 -0.00473 -0.00707 -3.13139 D34 1.47379 -0.00187 0.00004 -0.01104 -0.01102 1.46277 D35 0.11409 0.00119 0.00249 0.00039 0.00282 0.11692 D36 -1.81311 0.00005 0.00194 0.00318 0.00517 -1.80794 D37 2.44316 0.00021 0.00221 0.00121 0.00348 2.44663 D38 3.10642 -0.00113 -0.00264 -0.00589 -0.00854 3.09788 D39 -0.93986 -0.00129 -0.00410 -0.00057 -0.00466 -0.94452 D40 -0.04329 -0.00004 0.00143 -0.00197 -0.00054 -0.04383 D41 2.19361 -0.00020 -0.00003 0.00336 0.00334 2.19695 D42 -0.01067 0.00055 0.00362 -0.00055 0.00307 -0.00759 D43 3.13352 0.00122 0.00438 0.00198 0.00636 3.13988 D44 3.13959 -0.00061 -0.00072 -0.00474 -0.00546 3.13413 D45 0.00060 0.00006 0.00004 -0.00221 -0.00218 -0.00158 D46 -1.19943 0.00033 0.00145 0.00269 0.00415 -1.19528 D47 3.05100 -0.00008 0.00321 -0.00064 0.00257 3.05357 D48 0.91548 0.00026 0.00030 0.00307 0.00337 0.91885 D49 1.05427 0.00034 0.00076 0.00719 0.00795 1.06222 D50 -0.97848 -0.00006 0.00252 0.00386 0.00638 -0.97211 D51 -3.11400 0.00027 -0.00039 0.00757 0.00718 -3.10682 D52 -3.12253 0.00106 0.00103 0.00322 0.00425 -3.11828 D53 0.01662 0.00043 0.00033 0.00084 0.00118 0.01780 D54 0.94354 0.00131 0.00045 0.00110 0.00156 0.94510 D55 -2.20048 0.00069 -0.00025 -0.00127 -0.00151 -2.20200 D56 -2.43500 0.00093 -0.00433 0.00104 -0.00326 -2.43826 D57 -0.88557 -0.00177 -0.00471 0.00194 -0.00277 -0.88833 D58 1.22722 0.00047 -0.00570 0.00357 -0.00215 1.22507 D59 -3.01179 0.00041 -0.00554 0.00270 -0.00286 -3.01465 D60 1.61171 0.00095 -0.00532 0.00011 -0.00519 1.60652 D61 -3.12204 -0.00174 -0.00570 0.00100 -0.00469 -3.12673 D62 -1.00925 0.00049 -0.00669 0.00263 -0.00407 -1.01333 D63 1.03492 0.00043 -0.00653 0.00176 -0.00478 1.03014 D64 -0.65228 0.00446 -0.00166 0.00151 -0.00011 -0.65239 D65 -2.70739 0.00188 -0.00084 -0.00042 -0.00127 -2.70866 D66 1.48631 0.00245 0.00014 -0.00197 -0.00178 1.48453 D67 1.09205 -0.00568 0.00129 -0.00452 -0.00321 1.08884 D68 -0.02087 0.00114 0.00357 -0.00292 0.00067 -0.02021 D69 -2.12144 -0.00423 0.00479 -0.00480 -0.00001 -2.12145 D70 2.09822 -0.00131 0.00392 -0.00326 0.00069 2.09891 D71 -3.08953 -0.00369 -0.00018 -0.00302 -0.00321 -3.09273 D72 2.08073 0.00313 0.00209 -0.00142 0.00067 2.08141 D73 -0.01984 -0.00224 0.00332 -0.00330 0.00000 -0.01984 D74 -2.08336 0.00068 0.00245 -0.00177 0.00070 -2.08266 D75 -1.03542 -0.00418 -0.00254 0.00112 -0.00141 -1.03684 D76 -2.14835 0.00264 -0.00027 0.00272 0.00247 -2.14588 D77 2.03427 -0.00273 0.00096 0.00084 0.00179 2.03606 D78 -0.02926 0.00019 0.00009 0.00238 0.00249 -0.02677 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.019103 0.001800 NO RMS Displacement 0.003851 0.001200 NO Predicted change in Energy=-5.701670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851216 -0.874045 -0.925356 2 6 0 -1.548960 -0.224418 -0.541083 3 6 0 -1.545865 -0.246228 0.983774 4 6 0 -2.838823 -0.914591 1.359703 5 8 0 -3.569984 -1.256507 0.214587 6 1 0 -0.682237 -0.756499 -0.996067 7 1 0 -0.668229 -0.766446 1.427366 8 8 0 -3.356191 -1.207440 2.425242 9 8 0 -3.379280 -1.132730 -1.994513 10 6 0 -0.300202 1.925223 0.919396 11 6 0 -1.515523 1.335818 1.547073 12 6 0 -1.512842 1.338269 -1.060842 13 6 0 -0.300689 1.931461 -0.426358 14 1 0 -1.487380 1.329777 -2.173459 15 1 0 0.502011 2.323497 -1.058545 16 1 0 0.503303 2.309983 1.555277 17 1 0 -1.490694 1.293468 2.657426 18 6 0 -2.758690 2.026642 1.007491 19 1 0 -2.777915 3.083272 1.383230 20 1 0 -3.675155 1.522340 1.409648 21 6 0 -2.765790 2.013660 -0.516993 22 1 0 -2.809480 3.063061 -0.908721 23 1 0 -3.674679 1.476722 -0.895446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505175 0.000000 3 C 2.396429 1.525016 0.000000 4 C 2.285453 2.398557 1.503254 0.000000 5 O 1.400848 2.391816 2.389428 1.400997 0.000000 6 H 2.173312 1.114150 2.219460 3.197735 3.170926 7 H 3.211278 2.223572 1.112495 2.176695 3.182950 8 O 3.404799 3.609917 2.505801 1.220165 2.221510 9 O 1.220191 2.507501 3.607976 3.404474 2.220768 10 C 4.212681 2.883288 2.504200 3.834450 4.616452 11 C 3.574979 2.606885 1.679612 2.617359 3.566016 12 C 2.589196 1.647254 2.586925 3.562674 3.548439 13 C 3.824271 2.493823 2.877718 4.210955 4.611099 14 H 2.876567 2.254765 3.529211 4.398502 4.090094 15 H 4.635315 3.311513 3.868895 5.243501 5.569419 16 H 5.248273 3.876815 3.325645 4.648217 5.577540 17 H 4.402893 3.540881 2.274823 2.894316 4.097961 18 C 3.486897 2.988110 2.576324 2.963330 3.473609 19 H 4.582063 4.019219 3.572546 3.998396 4.563636 20 H 3.445835 3.373013 2.800549 2.576931 3.026750 21 C 2.917687 2.547597 2.974494 3.478789 3.446147 22 H 3.937363 3.539998 4.016174 4.579118 4.527566 23 H 2.491003 2.745566 3.321427 3.391568 2.951894 6 7 8 9 10 6 H 0.000000 7 H 2.423495 0.000000 8 O 4.365631 2.900925 0.000000 9 O 2.900428 4.381006 4.420446 0.000000 10 C 3.317618 2.763794 4.628198 5.227109 0.000000 11 C 3.397016 2.269747 3.259969 4.702143 1.489423 12 C 2.254364 3.366657 4.693757 3.234373 2.395069 13 C 2.774036 3.293946 5.226893 4.618019 1.345769 14 H 2.527262 4.246304 5.574762 3.110506 3.365962 15 H 3.300413 4.134848 6.284107 5.280716 2.171271 16 H 4.161511 3.294429 5.293845 6.287108 1.094533 17 H 4.266613 2.536285 3.128663 5.576176 2.199348 18 C 4.008962 3.513924 3.581384 4.402135 2.462155 19 H 4.979635 4.390108 4.453134 5.435574 2.774037 20 H 4.465213 3.778949 2.929994 4.327268 3.434089 21 C 3.499213 3.988644 4.402363 3.529760 2.854849 22 H 4.372852 4.970652 5.445308 4.371302 3.306534 23 H 3.735253 4.412029 4.281720 2.846832 3.857707 11 12 13 14 15 11 C 0.000000 12 C 2.607918 0.000000 13 C 2.392706 1.491228 0.000000 14 H 3.720643 1.112940 2.196047 0.000000 15 H 3.440232 2.242835 1.094386 2.487607 0.000000 16 H 2.241589 3.442840 2.171764 4.339019 2.613857 17 H 1.111438 3.718604 3.366432 4.831023 4.340538 18 C 1.521135 2.510777 2.847235 3.495754 3.871536 19 H 2.161961 3.258670 3.276877 4.170163 4.159018 20 H 2.172023 3.288282 3.863329 4.202629 4.917574 21 C 2.506592 1.523747 2.468136 2.201343 3.326831 22 H 3.269345 2.163173 2.794141 2.520275 3.396376 23 H 3.263083 2.172571 3.436661 2.537556 4.264782 16 17 18 19 20 16 H 0.000000 17 H 2.494806 0.000000 18 C 3.319781 2.206274 0.000000 19 H 3.375494 2.546353 1.121613 0.000000 20 H 4.254538 2.526105 1.120696 1.800624 0.000000 21 C 3.881891 3.495924 1.524556 2.180610 2.186385 22 H 4.196777 4.193812 2.179131 2.292257 2.915141 23 H 4.914865 4.174479 2.182342 2.928745 2.305545 21 22 23 21 C 0.000000 22 H 1.120983 0.000000 23 H 1.121431 1.806991 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 -1.415935 1.139255 -0.206606 2 6 0 -0.128308 0.759668 -0.887400 3 6 0 -0.129161 -0.765345 -0.884531 4 6 0 -1.419130 -1.146186 -0.213181 5 8 0 -2.132698 -0.003472 0.171288 6 1 0 -0.064501 1.203283 -1.907431 7 1 0 -0.040445 -1.220065 -1.895968 8 8 0 -1.946931 -2.213961 0.051556 9 8 0 -1.943269 2.206473 0.061406 10 6 0 2.361686 -0.673385 -0.643183 11 6 0 1.183543 -1.305066 0.013581 12 6 0 1.161214 1.302564 -0.018007 13 6 0 2.353133 0.672304 -0.655079 14 1 0 1.157998 2.414823 -0.056831 15 1 0 3.131354 1.307150 -1.089844 16 1 0 3.147026 -1.306567 -1.067831 17 1 0 1.174424 -2.416017 -0.018060 18 6 0 1.021213 -0.750400 1.420651 19 1 0 1.875074 -1.110237 2.052675 20 1 0 0.083305 -1.156478 1.880419 21 6 0 0.991389 0.773736 1.400903 22 1 0 1.817571 1.181261 2.039612 23 1 0 0.023522 1.147658 1.826370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826970 0.8943427 0.6716878 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 473.8797850966 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) = -0.145128762874 A.U. after 11 cycles Convg = 0.5727D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506487 -0.001537067 -0.000044260 2 6 0.001455824 0.045912230 -0.015179494 3 6 0.001076022 0.052030614 0.018756676 4 6 -0.000325580 0.000992478 0.000054131 5 8 0.000320839 -0.000577112 -0.000018604 6 1 -0.000113275 0.000048471 0.000047899 7 1 -0.000170385 -0.000126087 -0.000101525 8 8 0.000101887 -0.000081098 -0.000209218 9 8 0.000077736 0.000221480 0.000131288 10 6 -0.000204624 -0.000117607 -0.000598543 11 6 -0.001005249 -0.052054664 -0.018570636 12 6 -0.001460802 -0.045676526 0.015388890 13 6 -0.000220428 -0.000428319 0.000649119 14 1 0.000135167 0.000149097 -0.000131880 15 1 0.000036093 0.000049058 0.000034205 16 1 0.000044530 0.000083365 -0.000152347 17 1 -0.000034939 0.000189883 -0.000032053 18 6 0.000368707 0.000550647 0.000976565 19 1 0.000301108 -0.000176448 -0.000307259 20 1 -0.000123288 -0.001082102 -0.000401530 21 6 0.000523001 0.001734515 -0.000225177 22 1 -0.000225312 -0.000200924 0.000095411 23 1 -0.000050548 0.000096115 -0.000161658 ------------------------------------------------------------------- Cartesian Forces: Max 0.052054664 RMS 0.012507084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047941754 RMS 0.005456767 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 14 15 16 17 18 DE= -5.61D-05 DEPred=-5.70D-05 R= 9.83D-01 SS= 1.41D+00 RLast= 5.08D-02 DXNew= 5.0454D+00 1.5240D-01 Trust test= 9.83D-01 RLast= 5.08D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00732 0.01507 0.01852 0.01957 0.02312 Eigenvalues --- 0.02437 0.02552 0.02768 0.02902 0.03268 Eigenvalues --- 0.03352 0.04017 0.04146 0.04549 0.05173 Eigenvalues --- 0.05727 0.06648 0.06755 0.07246 0.08311 Eigenvalues --- 0.08552 0.09782 0.10341 0.10745 0.11097 Eigenvalues --- 0.11246 0.12389 0.13602 0.15866 0.16016 Eigenvalues --- 0.16070 0.17143 0.18442 0.19403 0.20218 Eigenvalues --- 0.24147 0.24828 0.28654 0.29529 0.30544 Eigenvalues --- 0.30975 0.31155 0.31914 0.33463 0.33696 Eigenvalues --- 0.33860 0.33931 0.34401 0.34974 0.36626 Eigenvalues --- 0.39920 0.41595 0.44841 0.49765 0.50420 Eigenvalues --- 0.55507 0.62702 0.70196 0.81725 0.96830 Eigenvalues --- 1.273871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.55400202D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22851 -0.15770 -0.13734 0.05459 0.01194 Iteration 1 RMS(Cart)= 0.00235580 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84437 0.00377 -0.00067 0.00079 0.00012 2.84448 R2 2.64722 -0.00100 0.00003 -0.00005 -0.00002 2.64720 R3 2.30583 -0.00020 0.00010 -0.00011 -0.00001 2.30582 R4 5.51363 -0.00864 0.00187 0.00824 0.01012 5.52375 R5 4.70731 0.00041 0.00358 0.00649 0.01007 4.71738 R6 2.88186 0.00122 -0.00003 0.00024 0.00021 2.88207 R7 2.10544 -0.00013 -0.00006 0.00001 -0.00005 2.10539 R8 3.11286 -0.04142 0.00000 0.00000 0.00000 3.11286 R9 2.84074 0.00196 -0.00043 0.00019 -0.00025 2.84049 R10 2.10231 -0.00012 -0.00017 0.00014 -0.00002 2.10229 R11 3.17401 -0.04794 0.00000 0.00000 0.00000 3.17401 R12 2.64750 0.00140 -0.00028 0.00017 -0.00011 2.64739 R13 2.30578 -0.00021 0.00008 -0.00014 -0.00006 2.30571 R14 4.86969 -0.00523 0.00303 0.00508 0.00811 4.87780 R15 2.81460 -0.00021 -0.00004 -0.00017 -0.00021 2.81439 R16 2.54313 -0.00146 -0.00035 -0.00041 -0.00076 2.54237 R17 2.06837 -0.00003 0.00005 -0.00003 0.00003 2.06839 R18 2.10031 -0.00004 0.00012 -0.00033 -0.00022 2.10010 R19 2.87453 0.00221 0.00035 -0.00102 -0.00068 2.87385 R20 2.81801 -0.00087 0.00015 -0.00021 -0.00006 2.81796 R21 2.10315 0.00013 0.00013 0.00016 0.00029 2.10345 R22 2.87946 0.00186 -0.00014 -0.00094 -0.00109 2.87837 R23 2.06809 0.00002 -0.00002 0.00014 0.00012 2.06821 R24 2.11954 -0.00027 -0.00011 -0.00100 -0.00111 2.11843 R25 2.11781 0.00015 0.00006 0.00037 0.00043 2.11824 R26 2.88099 -0.00067 0.00046 -0.00022 0.00023 2.88123 R27 2.11835 -0.00021 0.00031 -0.00074 -0.00043 2.11792 R28 2.11920 0.00211 -0.00015 0.00029 0.00014 2.11934 A1 1.93265 0.00031 0.00003 -0.00026 -0.00023 1.93242 A2 2.33177 -0.00054 0.00000 0.00020 0.00020 2.33198 A3 1.06074 -0.00697 -0.00021 -0.00226 -0.00246 1.05828 A4 1.44612 -0.00548 -0.00031 -0.00287 -0.00317 1.44295 A5 2.01872 0.00026 -0.00005 0.00006 0.00001 2.01873 A6 1.74299 0.00165 0.00175 0.00345 0.00520 1.74819 A7 1.64914 0.00138 0.00186 0.00388 0.00573 1.65487 A8 1.92318 0.00265 -0.00020 -0.00111 -0.00131 1.92187 A9 1.63837 0.00186 -0.00004 -0.00057 -0.00061 1.63776 A10 1.82436 0.00034 -0.00025 0.00033 0.00007 1.82443 A11 1.94193 -0.00008 -0.00066 -0.00085 -0.00151 1.94043 A12 1.98222 -0.00027 -0.00027 -0.00009 -0.00037 1.98186 A13 1.82830 -0.00164 0.00042 -0.00050 -0.00008 1.82822 A14 1.98995 -0.00034 0.00009 -0.00097 -0.00088 1.98906 A15 1.95078 0.00035 -0.00041 -0.00152 -0.00193 1.94886 A16 1.93155 0.00178 -0.00042 0.00051 0.00009 1.93164 A17 2.33200 -0.00092 0.00018 0.00007 0.00026 2.33226 A18 1.43390 -0.00518 -0.00105 -0.00251 -0.00356 1.43035 A19 2.01963 -0.00086 0.00024 -0.00058 -0.00035 2.01928 A20 1.64813 0.00217 0.00233 0.00349 0.00582 1.65395 A21 1.64329 0.00155 0.00033 0.00108 0.00140 1.64469 A22 1.90786 -0.00081 0.00024 -0.00005 0.00017 1.90803 A23 2.00750 -0.00034 -0.00015 -0.00004 -0.00019 2.00731 A24 2.08666 0.00034 0.00014 0.00078 0.00092 2.08758 A25 2.18902 -0.00001 0.00002 -0.00074 -0.00073 2.18830 A26 2.00189 -0.00026 0.00029 -0.00070 -0.00042 2.00147 A27 1.91522 0.00108 0.00016 -0.00098 -0.00082 1.91440 A28 1.97136 -0.00083 0.00056 -0.00164 -0.00108 1.97028 A29 1.99302 -0.00010 -0.00017 -0.00099 -0.00115 1.99187 A30 1.91795 0.00096 0.00050 -0.00026 0.00024 1.91818 A31 1.95952 -0.00075 0.00020 0.00047 0.00067 1.96019 A32 2.00857 -0.00071 0.00032 0.00006 0.00039 2.00896 A33 2.18836 0.00029 -0.00020 -0.00025 -0.00045 2.18791 A34 2.08624 0.00042 -0.00013 0.00020 0.00007 2.08631 A35 1.89971 0.00268 0.00027 -0.00045 -0.00017 1.89954 A36 1.91418 -0.00123 -0.00092 -0.00028 -0.00119 1.91299 A37 1.93333 -0.00127 0.00012 0.00022 0.00033 1.93366 A38 1.86470 -0.00058 0.00050 0.00364 0.00415 1.86885 A39 1.92082 -0.00086 -0.00016 -0.00125 -0.00141 1.91942 A40 1.92964 0.00131 0.00019 -0.00176 -0.00158 1.92806 A41 1.72459 -0.00541 0.00029 0.00119 0.00149 1.72608 A42 1.08765 -0.00570 -0.00064 -0.00096 -0.00160 1.08605 A43 1.71987 -0.00067 0.00018 -0.00025 -0.00007 1.71980 A44 2.63928 0.00131 -0.00035 -0.00009 -0.00043 2.63885 A45 1.93568 -0.00073 -0.00027 -0.00006 -0.00033 1.93536 A46 1.89892 0.00468 0.00019 0.00170 0.00188 1.90079 A47 1.91109 -0.00081 0.00027 -0.00101 -0.00073 1.91036 A48 1.91946 -0.00049 0.00022 0.00019 0.00042 1.91988 A49 1.92337 -0.00071 0.00028 -0.00062 -0.00034 1.92302 A50 1.87413 -0.00189 -0.00070 -0.00018 -0.00089 1.87325 D1 -0.00217 0.00138 -0.00195 -0.00275 -0.00470 -0.00687 D2 2.14401 0.00121 -0.00281 -0.00313 -0.00594 2.13807 D3 -3.13223 -0.00180 -0.00044 -0.00318 -0.00362 -3.13585 D4 -0.98605 -0.00197 -0.00129 -0.00357 -0.00486 -0.99091 D5 1.56680 0.00056 0.00006 0.00071 0.00077 1.56757 D6 -2.57020 0.00039 -0.00080 0.00032 -0.00047 -2.57067 D7 1.60553 0.00078 -0.00008 0.00038 0.00030 1.60583 D8 -2.53147 0.00061 -0.00094 -0.00001 -0.00094 -2.53241 D9 -0.00431 -0.00282 0.00294 0.00460 0.00755 0.00323 D10 3.12801 -0.00027 0.00173 0.00495 0.00668 3.13469 D11 -1.09257 0.00408 0.00258 0.00585 0.00844 -1.08413 D12 -1.47127 0.00252 0.00258 0.00624 0.00882 -1.46245 D13 0.55747 -0.00117 0.00013 0.00028 0.00041 0.55788 D14 -1.34825 -0.00082 0.00051 0.00020 0.00071 -1.34754 D15 1.92775 -0.00296 -0.00042 0.00232 0.00191 1.92966 D16 2.44812 -0.00168 -0.00076 -0.00185 -0.00261 2.44551 D17 0.54240 -0.00133 -0.00038 -0.00193 -0.00232 0.54008 D18 -2.46479 -0.00347 -0.00131 0.00019 -0.00112 -2.46590 D19 -1.70292 0.00067 0.00005 -0.00039 -0.00035 -1.70326 D20 2.67454 0.00102 0.00043 -0.00047 -0.00005 2.67450 D21 -0.33264 -0.00112 -0.00050 0.00165 0.00115 -0.33149 D22 0.00723 0.00046 0.00029 -0.00001 0.00028 0.00751 D23 2.14518 -0.00044 0.00013 -0.00283 -0.00269 2.14249 D24 -2.11257 0.00050 0.00142 0.00088 0.00230 -2.11027 D25 0.02538 -0.00041 0.00126 -0.00194 -0.00068 0.02470 D26 -0.01032 -0.00219 0.00145 0.00276 0.00421 -0.00612 D27 3.13014 0.00028 -0.00014 0.00092 0.00078 3.13092 D28 -1.61251 -0.00237 -0.00071 0.00000 -0.00072 -1.61323 D29 -2.17353 -0.00090 0.00130 0.00516 0.00647 -2.16707 D30 0.96693 0.00157 -0.00029 0.00333 0.00304 0.96997 D31 2.50747 -0.00108 -0.00086 0.00241 0.00154 2.50901 D32 0.00930 0.00315 -0.00275 -0.00460 -0.00735 0.00195 D33 -3.13139 0.00117 -0.00147 -0.00312 -0.00460 -3.13598 D34 1.46277 -0.00153 -0.00302 -0.00597 -0.00899 1.45378 D35 0.11692 0.00095 0.00053 -0.00158 -0.00104 0.11587 D36 -1.80794 -0.00043 0.00127 -0.00160 -0.00032 -1.80826 D37 2.44663 -0.00001 0.00072 -0.00156 -0.00085 2.44579 D38 3.09788 -0.00048 -0.00090 0.00179 0.00089 3.09877 D39 -0.94452 -0.00090 0.00024 -0.00189 -0.00165 -0.94617 D40 -0.04383 0.00000 -0.00025 0.00113 0.00087 -0.04296 D41 2.19695 -0.00041 0.00089 -0.00255 -0.00166 2.19529 D42 -0.00759 0.00015 0.00004 0.00220 0.00224 -0.00535 D43 3.13988 0.00059 0.00018 -0.00021 -0.00004 3.13984 D44 3.13413 -0.00037 -0.00065 0.00291 0.00226 3.13639 D45 -0.00158 0.00007 -0.00052 0.00049 -0.00003 -0.00161 D46 -1.19528 0.00008 0.00015 0.00212 0.00227 -1.19301 D47 3.05357 -0.00006 -0.00009 -0.00185 -0.00194 3.05163 D48 0.91885 -0.00004 0.00021 0.00041 0.00062 0.91947 D49 1.06222 -0.00004 0.00113 -0.00099 0.00015 1.06237 D50 -0.97211 -0.00018 0.00089 -0.00495 -0.00407 -0.97617 D51 -3.10682 -0.00016 0.00119 -0.00269 -0.00150 -3.10833 D52 -3.11828 0.00065 0.00030 -0.00144 -0.00114 -3.11942 D53 0.01780 0.00024 0.00017 0.00083 0.00100 0.01880 D54 0.94510 0.00093 -0.00026 -0.00107 -0.00133 0.94377 D55 -2.20200 0.00052 -0.00038 0.00119 0.00081 -2.20119 D56 -2.43826 0.00128 0.00073 0.00024 0.00097 -2.43729 D57 -0.88833 -0.00137 0.00083 -0.00040 0.00043 -0.88790 D58 1.22507 0.00061 0.00106 0.00091 0.00197 1.22704 D59 -3.01465 0.00055 0.00047 0.00109 0.00156 -3.01308 D60 1.60652 0.00122 0.00040 0.00139 0.00179 1.60832 D61 -3.12673 -0.00143 0.00050 0.00075 0.00125 -3.12548 D62 -1.01333 0.00055 0.00073 0.00206 0.00279 -1.01054 D63 1.03014 0.00049 0.00014 0.00225 0.00239 1.03253 D64 -0.65239 0.00388 -0.00023 0.00181 0.00158 -0.65081 D65 -2.70866 0.00168 -0.00036 0.00044 0.00008 -2.70858 D66 1.48453 0.00233 -0.00058 0.00073 0.00016 1.48469 D67 1.08884 -0.00554 -0.00120 -0.00070 -0.00190 1.08693 D68 -0.02021 0.00078 -0.00058 0.00041 -0.00017 -0.02038 D69 -2.12145 -0.00427 -0.00078 -0.00180 -0.00258 -2.12403 D70 2.09891 -0.00121 -0.00022 -0.00131 -0.00154 2.09737 D71 -3.09273 -0.00357 -0.00089 -0.00194 -0.00283 -3.09556 D72 2.08141 0.00275 -0.00027 -0.00082 -0.00109 2.08032 D73 -0.01984 -0.00230 -0.00047 -0.00304 -0.00350 -0.02334 D74 -2.08266 0.00076 0.00009 -0.00255 -0.00246 -2.08512 D75 -1.03684 -0.00401 -0.00025 0.00070 0.00044 -1.03639 D76 -2.14588 0.00231 0.00037 0.00181 0.00218 -2.14370 D77 2.03606 -0.00275 0.00017 -0.00040 -0.00023 2.03582 D78 -0.02677 0.00032 0.00073 0.00009 0.00081 -0.02596 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.018569 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-1.506262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850971 -0.876634 -0.925619 2 6 0 -1.550447 -0.223668 -0.540906 3 6 0 -1.547675 -0.245463 0.984063 4 6 0 -2.838740 -0.917446 1.359519 5 8 0 -3.566094 -1.266333 0.214154 6 1 0 -0.683217 -0.755367 -0.995310 7 1 0 -0.669872 -0.765983 1.426941 8 8 0 -3.356165 -1.211296 2.424715 9 8 0 -3.379670 -1.133883 -1.994805 10 6 0 -0.300529 1.924947 0.919519 11 6 0 -1.516139 1.336569 1.547337 12 6 0 -1.514144 1.339110 -1.060377 13 6 0 -0.300817 1.929761 -0.425839 14 1 0 -1.487499 1.331163 -2.173125 15 1 0 0.502381 2.321062 -1.057956 16 1 0 0.503420 2.310351 1.554471 17 1 0 -1.491630 1.296303 2.657660 18 6 0 -2.757789 2.029400 1.007846 19 1 0 -2.773985 3.086058 1.381885 20 1 0 -3.674574 1.524205 1.408782 21 6 0 -2.765461 2.016407 -0.516759 22 1 0 -2.810076 3.065398 -0.908832 23 1 0 -3.674818 1.479629 -0.894533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505236 0.000000 3 C 2.396632 1.525127 0.000000 4 C 2.285536 2.398467 1.503123 0.000000 5 O 1.400839 2.391673 2.389341 1.400938 0.000000 6 H 2.172262 1.114125 2.219282 3.196525 3.167787 7 H 3.209981 2.223047 1.112484 2.175196 3.179513 8 O 3.404697 3.609839 2.505783 1.220130 2.221189 9 O 1.220187 2.507663 3.608206 3.404547 2.220765 10 C 4.214042 2.882998 2.504041 3.836055 4.620143 11 C 3.577088 2.606966 1.679612 2.620140 3.571385 12 C 2.591291 1.647253 2.586839 3.564056 3.552923 13 C 3.824778 2.492403 2.876470 4.211312 4.613745 14 H 2.879183 2.255127 3.529477 4.400190 4.094709 15 H 4.635488 3.310150 3.867768 5.243588 5.571369 16 H 5.249730 3.876883 3.326341 4.650453 5.581224 17 H 4.405605 3.541835 2.276205 2.898372 4.103806 18 C 3.491705 2.988748 2.576808 2.968860 3.484990 19 H 4.586222 4.018514 3.572272 4.004090 4.575406 20 H 3.448446 3.371685 2.799252 2.581222 3.037434 21 C 2.923040 2.548485 2.975152 3.483287 3.457113 22 H 3.942280 3.541185 4.017277 4.583589 4.538343 23 H 2.496330 2.745765 3.321115 3.394959 2.963328 6 7 8 9 10 6 H 0.000000 7 H 2.422311 0.000000 8 O 4.364527 2.900005 0.000000 9 O 2.900539 4.380262 4.420260 0.000000 10 C 3.316188 2.763149 4.630178 5.227890 0.000000 11 C 3.396323 2.269667 3.262990 4.703472 1.489312 12 C 2.254220 3.366149 4.695048 3.235588 2.395006 13 C 2.771361 3.291812 5.227528 4.618106 1.345366 14 H 2.527395 4.245822 5.576391 3.112644 3.365401 15 H 3.297572 4.132643 6.284499 5.280592 2.170709 16 H 4.160303 3.294952 5.296765 6.287964 1.094547 17 H 4.266975 2.538302 3.133497 5.578165 2.198875 18 C 4.008916 3.514143 3.587155 4.405565 2.461065 19 H 4.977842 4.389480 4.460233 5.438454 2.771272 20 H 4.463667 3.778032 2.935382 4.328603 3.432805 21 C 3.499640 3.988879 4.406730 3.533581 2.854321 22 H 4.373700 4.971497 5.449850 4.374670 3.307767 23 H 3.735645 4.411543 4.284859 2.850991 3.856802 11 12 13 14 15 11 C 0.000000 12 C 2.607716 0.000000 13 C 2.392134 1.491198 0.000000 14 H 3.720576 1.113095 2.195346 0.000000 15 H 3.439651 2.242902 1.094447 2.486590 0.000000 16 H 2.242079 3.442572 2.171007 4.337919 2.612449 17 H 1.111324 3.718352 3.365601 4.830913 4.339587 18 C 1.520776 2.510119 2.846417 3.495675 3.870569 19 H 2.161079 3.256328 3.274362 4.168069 4.156033 20 H 2.171001 3.286102 3.861676 4.201264 4.915967 21 C 2.506687 1.523169 2.467842 2.201429 3.326334 22 H 3.270457 2.163903 2.796307 2.520956 3.398330 23 H 3.262375 2.171580 3.436012 2.537953 4.264236 16 17 18 19 20 16 H 0.000000 17 H 2.495104 0.000000 18 C 3.318616 2.205103 0.000000 19 H 3.372371 2.544653 1.121024 0.000000 20 H 4.253808 2.525248 1.120922 1.803099 0.000000 21 C 3.880976 3.495445 1.524680 2.179238 2.185511 22 H 4.197286 4.193789 2.179376 2.291095 2.914441 23 H 4.913796 4.173487 2.182254 2.928173 2.303746 21 22 23 21 C 0.000000 22 H 1.120756 0.000000 23 H 1.121506 1.806280 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 -1.417555 1.139270 -0.205741 2 6 0 -0.129319 0.759145 -0.885218 3 6 0 -0.130181 -0.765978 -0.881424 4 6 0 -1.420831 -1.146257 -0.211357 5 8 0 -2.137354 -0.003325 0.166702 6 1 0 -0.066684 1.201755 -1.905732 7 1 0 -0.043297 -1.220411 -1.893136 8 8 0 -1.948922 -2.213645 0.054198 9 8 0 -1.943737 2.206601 0.064061 10 6 0 2.361069 -0.673511 -0.646171 11 6 0 1.184785 -1.305159 0.013699 12 6 0 1.161807 1.302259 -0.018349 13 6 0 2.351312 0.671752 -0.659606 14 1 0 1.159536 2.414635 -0.058293 15 1 0 3.128414 1.306412 -1.096797 16 1 0 3.146524 -1.305856 -1.071887 17 1 0 1.177243 -2.416061 -0.015988 18 6 0 1.027308 -0.749975 1.420728 19 1 0 1.884038 -1.107768 2.048974 20 1 0 0.089301 -1.154748 1.881997 21 6 0 0.996952 0.774273 1.400840 22 1 0 1.823304 1.182497 2.038483 23 1 0 0.029636 1.147599 1.828278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828818 0.8930671 0.6709784 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 473.7958632021 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) = -0.145152276415 A.U. after 11 cycles Convg = 0.4395D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424720 -0.001485212 -0.000008672 2 6 0.001250293 0.045945999 -0.015189151 3 6 0.001181161 0.052120102 0.018733659 4 6 -0.000272151 0.000851886 0.000067191 5 8 0.000147245 -0.000295157 -0.000099764 6 1 -0.000024040 0.000066892 0.000020734 7 1 -0.000058487 -0.000092575 -0.000036493 8 8 0.000067533 -0.000022477 -0.000099804 9 8 0.000106108 0.000219677 0.000153128 10 6 0.000062805 -0.000185980 -0.000196711 11 6 -0.000998491 -0.052092444 -0.018437649 12 6 -0.001059702 -0.045894426 0.015048173 13 6 -0.000111157 -0.000029255 0.000110730 14 1 0.000032875 0.000103112 -0.000060536 15 1 0.000026574 0.000002784 0.000006735 16 1 0.000019163 0.000026147 -0.000069173 17 1 0.000001457 -0.000009726 0.000046754 18 6 0.000038000 0.000103204 0.000579793 19 1 0.000075571 0.000037773 -0.000009212 20 1 -0.000071926 -0.000743058 -0.000297993 21 6 0.000165396 0.001400681 -0.000155587 22 1 -0.000080192 -0.000099143 0.000053361 23 1 -0.000073317 0.000071195 -0.000159511 ------------------------------------------------------------------- Cartesian Forces: Max 0.052120102 RMS 0.012515044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048144547 RMS 0.005466084 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 14 15 16 17 18 19 DE= -2.35D-05 DEPred=-1.51D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 3.43D-02 DXNew= 5.0454D+00 1.0303D-01 Trust test= 1.56D+00 RLast= 3.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00657 0.01241 0.01832 0.01941 0.02314 Eigenvalues --- 0.02434 0.02536 0.02836 0.02929 0.03187 Eigenvalues --- 0.03305 0.03898 0.04170 0.04590 0.04778 Eigenvalues --- 0.05561 0.06721 0.06760 0.07021 0.08313 Eigenvalues --- 0.08444 0.09117 0.10260 0.10787 0.11083 Eigenvalues --- 0.11255 0.12803 0.13725 0.15847 0.15957 Eigenvalues --- 0.16039 0.17171 0.18452 0.19211 0.20009 Eigenvalues --- 0.24099 0.24903 0.28565 0.29302 0.30513 Eigenvalues --- 0.31047 0.31261 0.32030 0.33638 0.33734 Eigenvalues --- 0.33857 0.33889 0.34638 0.35160 0.36842 Eigenvalues --- 0.40129 0.41620 0.44849 0.49752 0.50349 Eigenvalues --- 0.55251 0.63159 0.68681 0.83773 0.96753 Eigenvalues --- 1.273531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.52656336D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.86795 -0.83742 -0.01809 -0.03460 0.02216 Iteration 1 RMS(Cart)= 0.00292048 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84448 0.00374 -0.00002 0.00097 0.00094 2.84543 R2 2.64720 -0.00099 -0.00004 -0.00035 -0.00039 2.64681 R3 2.30582 -0.00023 0.00000 -0.00028 -0.00028 2.30554 R4 5.52375 -0.00876 0.00912 0.00660 0.01572 5.53947 R5 4.71738 0.00029 0.00951 0.00257 0.01209 4.72947 R6 2.88207 0.00123 0.00019 0.00036 0.00054 2.88262 R7 2.10539 -0.00006 -0.00009 0.00017 0.00009 2.10548 R8 3.11286 -0.04136 0.00000 0.00000 0.00000 3.11286 R9 2.84049 0.00208 -0.00035 0.00007 -0.00028 2.84021 R10 2.10229 -0.00002 -0.00009 0.00018 0.00009 2.10238 R11 3.17401 -0.04814 0.00000 0.00000 0.00000 3.17401 R12 2.64739 0.00150 -0.00019 0.00015 -0.00004 2.64735 R13 2.30571 -0.00011 -0.00005 -0.00005 -0.00010 2.30561 R14 4.87780 -0.00526 0.00772 0.00126 0.00898 4.88679 R15 2.81439 0.00002 -0.00016 0.00046 0.00029 2.81469 R16 2.54237 -0.00087 -0.00082 0.00044 -0.00038 2.54200 R17 2.06839 -0.00002 0.00002 -0.00003 0.00000 2.06839 R18 2.10010 0.00005 -0.00018 0.00025 0.00008 2.10017 R19 2.87385 0.00259 -0.00048 0.00111 0.00064 2.87449 R20 2.81796 -0.00068 -0.00003 0.00003 0.00001 2.81796 R21 2.10345 0.00006 0.00029 -0.00001 0.00028 2.10373 R22 2.87837 0.00230 -0.00095 0.00048 -0.00047 2.87790 R23 2.06821 0.00002 0.00009 0.00002 0.00011 2.06832 R24 2.11843 0.00003 -0.00098 0.00041 -0.00056 2.11787 R25 2.11824 -0.00007 0.00045 0.00005 0.00051 2.11875 R26 2.88123 -0.00050 0.00032 0.00127 0.00159 2.88282 R27 2.11792 -0.00011 -0.00032 -0.00031 -0.00063 2.11729 R28 2.11934 0.00210 0.00012 0.00051 0.00063 2.11997 A1 1.93242 0.00034 -0.00019 0.00022 0.00004 1.93246 A2 2.33198 -0.00058 0.00015 -0.00032 -0.00019 2.33178 A3 1.05828 -0.00697 -0.00213 -0.00169 -0.00381 1.05447 A4 1.44295 -0.00548 -0.00275 -0.00229 -0.00503 1.43792 A5 2.01873 0.00027 0.00003 0.00012 0.00016 2.01889 A6 1.74819 0.00160 0.00472 0.00148 0.00619 1.75437 A7 1.65487 0.00132 0.00522 0.00218 0.00740 1.66226 A8 1.92187 0.00264 -0.00119 -0.00081 -0.00199 1.91987 A9 1.63776 0.00185 -0.00058 -0.00066 -0.00125 1.63651 A10 1.82443 0.00037 -0.00001 -0.00040 -0.00043 1.82401 A11 1.94043 -0.00005 -0.00136 -0.00029 -0.00165 1.93878 A12 1.98186 -0.00031 -0.00033 -0.00060 -0.00093 1.98092 A13 1.82822 -0.00166 0.00003 0.00008 0.00010 1.82831 A14 1.98906 -0.00033 -0.00072 -0.00015 -0.00088 1.98819 A15 1.94886 0.00043 -0.00175 -0.00051 -0.00226 1.94660 A16 1.93164 0.00176 -0.00001 0.00018 0.00016 1.93180 A17 2.33226 -0.00094 0.00025 0.00003 0.00028 2.33254 A18 1.43035 -0.00513 -0.00319 -0.00045 -0.00365 1.42670 A19 2.01928 -0.00082 -0.00025 -0.00021 -0.00047 2.01882 A20 1.65395 0.00213 0.00540 0.00097 0.00637 1.66031 A21 1.64469 0.00149 0.00125 0.00051 0.00176 1.64646 A22 1.90803 -0.00082 0.00021 -0.00007 0.00009 1.90813 A23 2.00731 -0.00033 -0.00010 0.00022 0.00012 2.00743 A24 2.08758 0.00024 0.00078 0.00015 0.00093 2.08850 A25 2.18830 0.00009 -0.00068 -0.00037 -0.00105 2.18725 A26 2.00147 -0.00031 -0.00031 0.00108 0.00077 2.00224 A27 1.91440 0.00115 -0.00066 0.00120 0.00054 1.91494 A28 1.97028 -0.00075 -0.00087 0.00125 0.00038 1.97066 A29 1.99187 -0.00005 -0.00102 -0.00022 -0.00124 1.99063 A30 1.91818 0.00095 0.00033 -0.00045 -0.00012 1.91807 A31 1.96019 -0.00080 0.00060 -0.00023 0.00037 1.96056 A32 2.00896 -0.00082 0.00050 -0.00022 0.00028 2.00924 A33 2.18791 0.00039 -0.00047 0.00006 -0.00041 2.18750 A34 2.08631 0.00043 -0.00002 0.00015 0.00013 2.08644 A35 1.89954 0.00268 -0.00017 0.00019 0.00002 1.89955 A36 1.91299 -0.00118 -0.00105 0.00111 0.00006 1.91305 A37 1.93366 -0.00135 0.00040 -0.00060 -0.00020 1.93346 A38 1.86885 -0.00078 0.00361 0.00049 0.00410 1.87295 A39 1.91942 -0.00071 -0.00130 0.00077 -0.00053 1.91889 A40 1.92806 0.00139 -0.00137 -0.00189 -0.00327 1.92479 A41 1.72608 -0.00547 0.00112 0.00072 0.00185 1.72793 A42 1.08605 -0.00561 -0.00158 -0.00054 -0.00212 1.08393 A43 1.71980 -0.00068 -0.00006 -0.00106 -0.00112 1.71867 A44 2.63885 0.00132 -0.00039 0.00026 -0.00012 2.63873 A45 1.93536 -0.00063 -0.00029 0.00018 -0.00011 1.93525 A46 1.90079 0.00456 0.00167 0.00105 0.00272 1.90352 A47 1.91036 -0.00076 -0.00067 -0.00236 -0.00303 1.90733 A48 1.91988 -0.00048 0.00039 0.00067 0.00106 1.92094 A49 1.92302 -0.00079 -0.00018 -0.00032 -0.00051 1.92251 A50 1.87325 -0.00188 -0.00092 0.00080 -0.00012 1.87312 D1 -0.00687 0.00145 -0.00440 -0.00002 -0.00441 -0.01128 D2 2.13807 0.00127 -0.00556 -0.00116 -0.00673 2.13135 D3 -3.13585 -0.00179 -0.00325 -0.00161 -0.00486 -3.14071 D4 -0.99091 -0.00196 -0.00442 -0.00276 -0.00718 -0.99809 D5 1.56757 0.00056 0.00061 0.00101 0.00162 1.56919 D6 -2.57067 0.00039 -0.00056 -0.00014 -0.00070 -2.57137 D7 1.60583 0.00079 0.00021 0.00145 0.00166 1.60749 D8 -2.53241 0.00061 -0.00095 0.00030 -0.00065 -2.53307 D9 0.00323 -0.00290 0.00700 0.00140 0.00840 0.01163 D10 3.13469 -0.00031 0.00609 0.00267 0.00875 -3.13974 D11 -1.08413 0.00401 0.00770 0.00271 0.01042 -1.07371 D12 -1.46245 0.00245 0.00801 0.00302 0.01103 -1.45141 D13 0.55788 -0.00114 0.00045 -0.00013 0.00032 0.55821 D14 -1.34754 -0.00091 0.00070 -0.00088 -0.00018 -1.34772 D15 1.92966 -0.00299 0.00148 0.00094 0.00244 1.93209 D16 2.44551 -0.00162 -0.00229 -0.00067 -0.00297 2.44253 D17 0.54008 -0.00139 -0.00203 -0.00142 -0.00347 0.53661 D18 -2.46590 -0.00348 -0.00125 0.00040 -0.00086 -2.46676 D19 -1.70326 0.00073 -0.00019 -0.00009 -0.00029 -1.70356 D20 2.67450 0.00096 0.00006 -0.00084 -0.00079 2.67371 D21 -0.33149 -0.00113 0.00084 0.00099 0.00182 -0.32967 D22 0.00751 0.00042 0.00032 -0.00124 -0.00092 0.00659 D23 2.14249 -0.00039 -0.00227 -0.00191 -0.00418 2.13831 D24 -2.11027 0.00041 0.00218 -0.00027 0.00192 -2.10835 D25 0.02470 -0.00040 -0.00040 -0.00094 -0.00135 0.02336 D26 -0.00612 -0.00219 0.00384 0.00216 0.00600 -0.00012 D27 3.13092 0.00034 0.00057 0.00104 0.00162 3.13254 D28 -1.61323 -0.00235 -0.00078 0.00131 0.00052 -1.61270 D29 -2.16707 -0.00096 0.00573 0.00259 0.00832 -2.15875 D30 0.96997 0.00158 0.00247 0.00147 0.00394 0.97391 D31 2.50901 -0.00111 0.00111 0.00174 0.00284 2.51185 D32 0.00195 0.00319 -0.00678 -0.00225 -0.00903 -0.00707 D33 -3.13598 0.00116 -0.00415 -0.00135 -0.00551 -3.14149 D34 1.45378 -0.00144 -0.00819 -0.00237 -0.01057 1.44321 D35 0.11587 0.00092 -0.00086 -0.00287 -0.00373 0.11214 D36 -1.80826 -0.00042 -0.00010 -0.00292 -0.00298 -1.81124 D37 2.44579 -0.00005 -0.00066 -0.00289 -0.00355 2.44223 D38 3.09877 -0.00055 0.00079 -0.00117 -0.00039 3.09838 D39 -0.94617 -0.00083 -0.00123 0.00247 0.00124 -0.94493 D40 -0.04296 -0.00010 0.00076 -0.00192 -0.00116 -0.04412 D41 2.19529 -0.00038 -0.00125 0.00172 0.00047 2.19575 D42 -0.00535 -0.00001 0.00204 -0.00308 -0.00104 -0.00639 D43 3.13984 0.00054 -0.00013 -0.00004 -0.00017 3.13967 D44 3.13639 -0.00049 0.00207 -0.00229 -0.00022 3.13617 D45 -0.00161 0.00006 -0.00010 0.00076 0.00065 -0.00095 D46 -1.19301 -0.00002 0.00179 -0.00242 -0.00063 -1.19365 D47 3.05163 0.00005 -0.00185 -0.00374 -0.00560 3.04602 D48 0.91947 -0.00001 0.00031 -0.00172 -0.00140 0.91807 D49 1.06237 -0.00008 0.00012 0.00106 0.00118 1.06355 D50 -0.97617 -0.00001 -0.00352 -0.00026 -0.00380 -0.97997 D51 -3.10833 -0.00007 -0.00136 0.00176 0.00041 -3.10792 D52 -3.11942 0.00067 -0.00115 0.00159 0.00044 -3.11898 D53 0.01880 0.00015 0.00088 -0.00126 -0.00038 0.01842 D54 0.94377 0.00100 -0.00143 0.00245 0.00101 0.94479 D55 -2.20119 0.00048 0.00060 -0.00041 0.00019 -2.20100 D56 -2.43729 0.00128 0.00121 0.00011 0.00133 -2.43597 D57 -0.88790 -0.00140 0.00067 -0.00146 -0.00079 -0.88870 D58 1.22704 0.00058 0.00207 0.00017 0.00224 1.22928 D59 -3.01308 0.00050 0.00154 0.00040 0.00193 -3.01115 D60 1.60832 0.00121 0.00184 0.00094 0.00278 1.61110 D61 -3.12548 -0.00148 0.00130 -0.00063 0.00066 -3.12481 D62 -1.01054 0.00051 0.00269 0.00100 0.00370 -1.00684 D63 1.03253 0.00042 0.00216 0.00123 0.00339 1.03592 D64 -0.65081 0.00388 0.00126 0.00293 0.00419 -0.64662 D65 -2.70858 0.00176 -0.00001 0.00183 0.00181 -2.70677 D66 1.48469 0.00231 0.00015 0.00167 0.00184 1.48652 D67 1.08693 -0.00549 -0.00187 0.00039 -0.00148 1.08545 D68 -0.02038 0.00073 -0.00017 0.00135 0.00118 -0.01919 D69 -2.12403 -0.00425 -0.00233 -0.00053 -0.00285 -2.12689 D70 2.09737 -0.00117 -0.00132 -0.00172 -0.00304 2.09433 D71 -3.09556 -0.00348 -0.00268 0.00075 -0.00193 -3.09749 D72 2.08032 0.00275 -0.00098 0.00171 0.00073 2.08104 D73 -0.02334 -0.00224 -0.00314 -0.00017 -0.00331 -0.02665 D74 -2.08512 0.00085 -0.00214 -0.00136 -0.00350 -2.08862 D75 -1.03639 -0.00403 0.00012 0.00067 0.00079 -1.03561 D76 -2.14370 0.00220 0.00183 0.00163 0.00345 -2.14025 D77 2.03582 -0.00279 -0.00034 -0.00024 -0.00059 2.03524 D78 -0.02596 0.00029 0.00067 -0.00144 -0.00078 -0.02673 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.022782 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-1.435260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850559 -0.880681 -0.925173 2 6 0 -1.552292 -0.222013 -0.540597 3 6 0 -1.549756 -0.243980 0.984658 4 6 0 -2.838533 -0.920145 1.359879 5 8 0 -3.561136 -1.278389 0.214420 6 1 0 -0.683872 -0.752739 -0.993979 7 1 0 -0.671638 -0.764749 1.426740 8 8 0 -3.356019 -1.214617 2.424811 9 8 0 -3.380058 -1.136277 -1.994190 10 6 0 -0.299959 1.923333 0.919343 11 6 0 -1.516933 1.338072 1.547801 12 6 0 -1.515567 1.340668 -1.060330 13 6 0 -0.300990 1.928776 -0.425813 14 1 0 -1.487835 1.333520 -2.173206 15 1 0 0.503172 2.318369 -1.057865 16 1 0 0.505713 2.307117 1.553086 17 1 0 -1.492411 1.296562 2.658119 18 6 0 -2.757831 2.033117 1.008479 19 1 0 -2.772164 3.089542 1.382361 20 1 0 -3.675633 1.526167 1.405610 21 6 0 -2.765123 2.020860 -0.516976 22 1 0 -2.811138 3.069251 -0.909539 23 1 0 -3.673947 1.482525 -0.894808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505736 0.000000 3 C 2.396859 1.525415 0.000000 4 C 2.285424 2.398669 1.502976 0.000000 5 O 1.400630 2.391953 2.389334 1.400918 0.000000 6 H 2.171552 1.114172 2.218918 3.195503 3.164678 7 H 3.208213 2.222730 1.112532 2.173488 3.175334 8 O 3.404320 3.610033 2.505746 1.220076 2.220804 9 O 1.220039 2.507896 3.608287 3.404371 2.220573 10 C 4.215482 2.881366 2.502699 3.837160 4.624199 11 C 3.580087 2.607014 1.679612 2.623259 3.578064 12 C 2.595161 1.647253 2.587326 3.566360 3.559326 13 C 3.826580 2.490949 2.875711 4.212384 4.617831 14 H 2.883971 2.255937 3.530502 4.402963 4.101390 15 H 4.636706 3.308480 3.866788 5.244087 5.574404 16 H 5.250560 3.874969 3.325080 4.651508 5.584545 17 H 4.407373 3.541390 2.275309 2.900218 4.108730 18 C 3.498260 2.989744 2.577825 2.975189 3.498842 19 H 4.592769 4.018987 3.572789 4.010300 4.589704 20 H 3.450538 3.369337 2.798209 2.585976 3.049193 21 C 2.931359 2.549901 2.976831 3.489625 3.471832 22 H 3.950159 3.543054 4.019523 4.589802 4.552774 23 H 2.502725 2.744511 3.320452 3.399170 2.977543 6 7 8 9 10 6 H 0.000000 7 H 2.420780 0.000000 8 O 4.363695 2.899039 0.000000 9 O 2.901197 4.379079 4.419761 0.000000 10 C 3.312031 2.760685 4.631702 5.228470 0.000000 11 C 3.395016 2.269590 3.266131 4.705246 1.489468 12 C 2.253547 3.366083 4.697122 3.237851 2.395058 13 C 2.767659 3.290048 5.228784 4.618985 1.345167 14 H 2.527728 4.246001 5.578967 3.116481 3.364935 15 H 3.293154 4.130262 6.285251 5.281170 2.170351 16 H 4.155162 3.292185 5.298631 6.288032 1.094545 17 H 4.265114 2.537513 3.135839 5.579059 2.199574 18 C 4.009007 3.514996 3.593272 4.410016 2.461937 19 H 4.977056 4.389732 4.466921 5.443177 2.772405 20 H 4.461174 3.777926 2.941568 4.328350 3.433565 21 C 3.500285 3.990029 4.412662 3.539466 2.854743 22 H 4.374929 4.973451 5.455851 4.380252 3.311186 23 H 3.734541 4.410633 4.289001 2.855370 3.856066 11 12 13 14 15 11 C 0.000000 12 C 2.608132 0.000000 13 C 2.392196 1.491201 0.000000 14 H 3.721124 1.113245 2.194610 0.000000 15 H 3.439666 2.243037 1.094508 2.485563 0.000000 16 H 2.242804 3.442316 2.170242 4.336748 2.610977 17 H 1.111364 3.718783 3.365979 4.831469 4.339928 18 C 1.521112 2.510513 2.846778 3.496490 3.871083 19 H 2.161163 3.256430 3.274687 4.168354 4.156590 20 H 2.171539 3.283467 3.860624 4.198987 4.915150 21 C 2.507485 1.522920 2.467538 2.201590 3.326082 22 H 3.272684 2.165466 2.799199 2.522052 3.401540 23 H 3.261888 2.169360 3.434521 2.536846 4.263044 16 17 18 19 20 16 H 0.000000 17 H 2.496962 0.000000 18 C 3.319999 2.205700 0.000000 19 H 3.374288 2.545605 1.120727 0.000000 20 H 4.256205 2.527440 1.121192 1.805807 0.000000 21 C 3.881426 3.496517 1.525522 2.179360 2.184053 22 H 4.200818 4.196385 2.180643 2.292320 2.913481 23 H 4.913419 4.173364 2.182869 2.929370 2.300832 21 22 23 21 C 0.000000 22 H 1.120422 0.000000 23 H 1.121839 1.806199 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 -1.419691 1.139566 -0.205307 2 6 0 -0.129642 0.758818 -0.882095 3 6 0 -0.131480 -0.766590 -0.877626 4 6 0 -1.423062 -1.145852 -0.209111 5 8 0 -2.143203 -0.002514 0.160680 6 1 0 -0.067357 1.200002 -1.903299 7 1 0 -0.046868 -1.220654 -1.889750 8 8 0 -1.951663 -2.212640 0.057594 9 8 0 -1.943943 2.207105 0.066755 10 6 0 2.359268 -0.674487 -0.651366 11 6 0 1.185784 -1.305923 0.014019 12 6 0 1.163636 1.301913 -0.018427 13 6 0 2.350200 0.670587 -0.664318 14 1 0 1.163082 2.414410 -0.059216 15 1 0 3.125879 1.304623 -1.105077 16 1 0 3.143230 -1.306183 -1.080776 17 1 0 1.176655 -2.416846 -0.015961 18 6 0 1.033633 -0.750275 1.421815 19 1 0 1.892336 -1.108087 2.046817 20 1 0 0.094308 -1.150652 1.884889 21 6 0 1.004760 0.774838 1.401515 22 1 0 1.831278 1.183404 2.038136 23 1 0 0.037513 1.148810 1.829418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827497 0.8913607 0.6700790 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 473.6651016424 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) = -0.145167858970 A.U. after 11 cycles Convg = 0.5259D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027267 -0.000957369 0.000139220 2 6 0.000924662 0.045717321 -0.015120232 3 6 0.001180496 0.052202449 0.018460078 4 6 -0.000140640 0.000627158 0.000051764 5 8 -0.000024077 0.000017477 -0.000074667 6 1 0.000013737 0.000067872 -0.000019054 7 1 0.000033741 -0.000043139 0.000002477 8 8 0.000010076 0.000054082 0.000053474 9 8 0.000024801 0.000088954 -0.000116516 10 6 -0.000091722 0.000034178 0.000100782 11 6 -0.001199428 -0.052253703 -0.018532414 12 6 -0.000877231 -0.045777278 0.014972876 13 6 0.000041490 0.000016508 -0.000108658 14 1 -0.000073620 0.000006447 0.000026879 15 1 -0.000007565 -0.000000953 -0.000002313 16 1 -0.000028205 -0.000012067 0.000035111 17 1 0.000006374 0.000131117 0.000000093 18 6 0.000243926 -0.000396646 -0.000161396 19 1 -0.000090311 0.000017619 0.000132568 20 1 0.000142363 -0.000420037 -0.000066157 21 6 -0.000123017 0.000663489 0.000207703 22 1 0.000098088 -0.000031472 0.000060598 23 1 -0.000091207 0.000247993 -0.000042219 ------------------------------------------------------------------- Cartesian Forces: Max 0.052253703 RMS 0.012502276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048128463 RMS 0.005465475 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 14 15 16 17 18 19 20 DE= -1.56D-05 DEPred=-1.44D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 4.36D-02 DXNew= 5.0454D+00 1.3083D-01 Trust test= 1.09D+00 RLast= 4.36D-02 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 1 0 Eigenvalues --- 0.00610 0.01228 0.01834 0.01936 0.02341 Eigenvalues --- 0.02423 0.02511 0.02753 0.02872 0.03085 Eigenvalues --- 0.03310 0.03712 0.04185 0.04598 0.04877 Eigenvalues --- 0.05527 0.06745 0.06826 0.06933 0.08250 Eigenvalues --- 0.08311 0.09019 0.10248 0.10823 0.11090 Eigenvalues --- 0.11223 0.12701 0.13822 0.15910 0.15985 Eigenvalues --- 0.16052 0.17196 0.18499 0.19271 0.20077 Eigenvalues --- 0.23967 0.25097 0.28697 0.29171 0.30490 Eigenvalues --- 0.31046 0.31342 0.32142 0.33598 0.33740 Eigenvalues --- 0.33790 0.33872 0.34580 0.35259 0.37001 Eigenvalues --- 0.40079 0.41466 0.45049 0.49751 0.50377 Eigenvalues --- 0.55177 0.63168 0.68201 0.84377 0.97216 Eigenvalues --- 1.274271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.49062222D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08343 0.10257 -0.31495 0.09127 0.03768 Iteration 1 RMS(Cart)= 0.00085228 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84543 0.00342 0.00040 -0.00029 0.00011 2.84554 R2 2.64681 -0.00088 -0.00012 -0.00002 -0.00014 2.64667 R3 2.30554 0.00007 -0.00010 0.00008 -0.00002 2.30552 R4 5.53947 -0.00903 0.00222 0.00280 0.00503 5.54450 R5 4.72947 0.00022 0.00043 0.00166 0.00209 4.73156 R6 2.88262 0.00106 0.00010 -0.00021 -0.00011 2.88251 R7 2.10548 -0.00001 -0.00007 0.00007 0.00000 2.10548 R8 3.11286 -0.04137 0.00000 0.00000 0.00000 3.11286 R9 2.84021 0.00217 -0.00002 -0.00008 -0.00010 2.84011 R10 2.10238 0.00005 -0.00001 0.00009 0.00008 2.10246 R11 3.17401 -0.04813 0.00000 0.00000 0.00000 3.17401 R12 2.64735 0.00161 0.00005 0.00018 0.00022 2.64758 R13 2.30561 0.00003 -0.00006 0.00002 -0.00004 2.30557 R14 4.88679 -0.00537 0.00019 0.00038 0.00057 4.88736 R15 2.81469 -0.00011 0.00001 -0.00007 -0.00007 2.81462 R16 2.54200 -0.00064 -0.00015 0.00017 0.00002 2.54202 R17 2.06839 0.00000 -0.00002 0.00003 0.00001 2.06840 R18 2.10017 0.00000 -0.00008 0.00006 -0.00002 2.10015 R19 2.87449 0.00231 -0.00018 -0.00018 -0.00036 2.87413 R20 2.81796 -0.00059 -0.00012 0.00015 0.00003 2.81799 R21 2.10373 -0.00003 0.00006 -0.00011 -0.00005 2.10368 R22 2.87790 0.00238 -0.00007 0.00025 0.00018 2.87808 R23 2.06832 0.00000 0.00005 -0.00004 0.00000 2.06832 R24 2.11787 0.00006 -0.00022 0.00024 0.00002 2.11789 R25 2.11875 -0.00037 0.00023 -0.00051 -0.00027 2.11847 R26 2.88282 -0.00088 0.00017 -0.00032 -0.00015 2.88267 R27 2.11729 -0.00005 -0.00034 0.00000 -0.00033 2.11696 R28 2.11997 0.00196 0.00024 0.00007 0.00030 2.12027 A1 1.93246 0.00035 -0.00008 0.00000 -0.00008 1.93238 A2 2.33178 -0.00064 -0.00004 -0.00054 -0.00058 2.33120 A3 1.05447 -0.00695 -0.00065 -0.00072 -0.00136 1.05311 A4 1.43792 -0.00546 -0.00084 -0.00100 -0.00184 1.43608 A5 2.01889 0.00032 0.00013 0.00054 0.00067 2.01956 A6 1.75437 0.00150 0.00017 0.00063 0.00080 1.75517 A7 1.66226 0.00121 0.00033 0.00113 0.00146 1.66372 A8 1.91987 0.00266 -0.00033 -0.00021 -0.00055 1.91932 A9 1.63651 0.00189 -0.00023 -0.00014 -0.00037 1.63614 A10 1.82401 0.00052 0.00004 0.00000 0.00004 1.82405 A11 1.93878 -0.00007 0.00003 -0.00034 -0.00031 1.93847 A12 1.98092 -0.00034 0.00007 -0.00015 -0.00008 1.98084 A13 1.82831 -0.00169 -0.00014 0.00021 0.00007 1.82838 A14 1.98819 -0.00032 -0.00021 0.00009 -0.00012 1.98807 A15 1.94660 0.00048 -0.00026 0.00005 -0.00021 1.94639 A16 1.93180 0.00171 0.00018 -0.00029 -0.00010 1.93169 A17 2.33254 -0.00095 0.00002 -0.00002 0.00001 2.33255 A18 1.42670 -0.00511 -0.00005 -0.00001 -0.00006 1.42664 A19 2.01882 -0.00074 -0.00021 0.00031 0.00009 2.01891 A20 1.66031 0.00204 0.00000 0.00039 0.00039 1.66070 A21 1.64646 0.00144 0.00036 -0.00032 0.00004 1.64650 A22 1.90813 -0.00086 -0.00003 0.00008 0.00007 1.90820 A23 2.00743 -0.00031 0.00022 -0.00002 0.00020 2.00763 A24 2.08850 0.00011 0.00017 -0.00027 -0.00010 2.08840 A25 2.18725 0.00020 -0.00039 0.00029 -0.00009 2.18715 A26 2.00224 -0.00039 -0.00013 -0.00032 -0.00045 2.00180 A27 1.91494 0.00104 -0.00015 -0.00033 -0.00048 1.91446 A28 1.97066 -0.00076 -0.00040 -0.00010 -0.00050 1.97015 A29 1.99063 0.00003 -0.00027 0.00069 0.00041 1.99104 A30 1.91807 0.00083 -0.00016 -0.00017 -0.00033 1.91773 A31 1.96056 -0.00078 0.00007 -0.00014 -0.00007 1.96049 A32 2.00924 -0.00092 0.00015 -0.00018 -0.00003 2.00921 A33 2.18750 0.00047 -0.00016 0.00008 -0.00008 2.18742 A34 2.08644 0.00046 0.00002 0.00009 0.00011 2.08655 A35 1.89955 0.00262 -0.00029 -0.00003 -0.00032 1.89923 A36 1.91305 -0.00129 0.00056 0.00030 0.00085 1.91390 A37 1.93346 -0.00120 0.00013 0.00020 0.00034 1.93380 A38 1.87295 -0.00094 0.00100 -0.00123 -0.00023 1.87272 A39 1.91889 -0.00068 -0.00034 0.00062 0.00028 1.91917 A40 1.92479 0.00152 -0.00103 0.00011 -0.00092 1.92386 A41 1.72793 -0.00554 0.00001 -0.00006 -0.00004 1.72788 A42 1.08393 -0.00555 -0.00018 -0.00029 -0.00046 1.08347 A43 1.71867 -0.00065 -0.00032 -0.00091 -0.00123 1.71745 A44 2.63873 0.00133 0.00013 0.00049 0.00062 2.63935 A45 1.93525 -0.00061 0.00011 -0.00020 -0.00009 1.93516 A46 1.90352 0.00451 0.00070 0.00005 0.00074 1.90425 A47 1.90733 -0.00061 -0.00087 -0.00100 -0.00187 1.90545 A48 1.92094 -0.00052 0.00009 0.00047 0.00056 1.92150 A49 1.92251 -0.00086 -0.00028 -0.00002 -0.00029 1.92222 A50 1.87312 -0.00190 0.00026 0.00072 0.00098 1.87411 D1 -0.01128 0.00147 0.00026 0.00022 0.00048 -0.01080 D2 2.13135 0.00135 0.00038 -0.00015 0.00024 2.13158 D3 -3.14071 -0.00179 -0.00082 0.00001 -0.00080 -3.14152 D4 -0.99809 -0.00191 -0.00069 -0.00036 -0.00105 -0.99913 D5 1.56919 0.00049 0.00027 0.00071 0.00098 1.57017 D6 -2.57137 0.00037 0.00039 0.00034 0.00074 -2.57063 D7 1.60749 0.00070 0.00030 0.00107 0.00137 1.60886 D8 -2.53307 0.00058 0.00043 0.00070 0.00113 -2.53194 D9 0.01163 -0.00297 0.00006 0.00060 0.00066 0.01229 D10 -3.13974 -0.00036 0.00092 0.00077 0.00168 -3.13805 D11 -1.07371 0.00396 0.00070 0.00117 0.00185 -1.07186 D12 -1.45141 0.00241 0.00084 0.00125 0.00209 -1.44932 D13 0.55821 -0.00119 0.00008 -0.00015 -0.00007 0.55814 D14 -1.34772 -0.00098 -0.00021 -0.00040 -0.00061 -1.34832 D15 1.93209 -0.00306 0.00120 -0.00105 0.00015 1.93224 D16 2.44253 -0.00167 -0.00011 -0.00050 -0.00060 2.44193 D17 0.53661 -0.00146 -0.00040 -0.00074 -0.00114 0.53547 D18 -2.46676 -0.00354 0.00101 -0.00140 -0.00038 -2.46715 D19 -1.70356 0.00073 -0.00001 0.00038 0.00036 -1.70319 D20 2.67371 0.00094 -0.00030 0.00013 -0.00017 2.67353 D21 -0.32967 -0.00114 0.00111 -0.00052 0.00058 -0.32909 D22 0.00659 0.00044 -0.00044 -0.00089 -0.00133 0.00526 D23 2.13831 -0.00031 -0.00099 -0.00063 -0.00161 2.13670 D24 -2.10835 0.00037 -0.00054 -0.00039 -0.00093 -2.10928 D25 0.02336 -0.00038 -0.00108 -0.00013 -0.00121 0.02215 D26 -0.00012 -0.00225 0.00051 0.00131 0.00182 0.00170 D27 3.13254 0.00041 0.00010 0.00132 0.00141 3.13395 D28 -1.61270 -0.00233 0.00055 0.00086 0.00141 -1.61129 D29 -2.15875 -0.00104 0.00100 0.00103 0.00204 -2.15671 D30 0.97391 0.00162 0.00059 0.00104 0.00163 0.97554 D31 2.51185 -0.00112 0.00104 0.00059 0.00163 2.51348 D32 -0.00707 0.00327 -0.00036 -0.00121 -0.00158 -0.00865 D33 -3.14149 0.00114 -0.00003 -0.00122 -0.00125 3.14044 D34 1.44321 -0.00137 -0.00041 -0.00110 -0.00151 1.44170 D35 0.11214 0.00088 -0.00130 -0.00092 -0.00222 0.10992 D36 -1.81124 -0.00039 -0.00147 -0.00058 -0.00206 -1.81330 D37 2.44223 -0.00009 -0.00131 -0.00090 -0.00222 2.44002 D38 3.09838 -0.00046 0.00077 -0.00043 0.00034 3.09872 D39 -0.94493 -0.00090 -0.00002 -0.00112 -0.00113 -0.94606 D40 -0.04412 0.00000 0.00014 0.00082 0.00095 -0.04316 D41 2.19575 -0.00045 -0.00065 0.00013 -0.00052 2.19524 D42 -0.00639 0.00002 0.00037 0.00140 0.00178 -0.00462 D43 3.13967 0.00052 -0.00035 0.00095 0.00060 3.14027 D44 3.13617 -0.00047 0.00105 0.00007 0.00112 3.13729 D45 -0.00095 0.00004 0.00032 -0.00038 -0.00005 -0.00101 D46 -1.19365 0.00003 0.00000 -0.00107 -0.00107 -1.19472 D47 3.04602 0.00039 -0.00135 0.00026 -0.00109 3.04493 D48 0.91807 0.00014 -0.00052 -0.00020 -0.00072 0.91735 D49 1.06355 -0.00023 -0.00063 -0.00186 -0.00249 1.06106 D50 -0.97997 0.00013 -0.00197 -0.00053 -0.00250 -0.98247 D51 -3.10792 -0.00012 -0.00114 -0.00099 -0.00213 -3.11006 D52 -3.11898 0.00061 -0.00063 -0.00030 -0.00094 -3.11992 D53 0.01842 0.00013 0.00004 0.00012 0.00016 0.01858 D54 0.94479 0.00095 -0.00037 -0.00052 -0.00089 0.94390 D55 -2.20100 0.00047 0.00031 -0.00010 0.00021 -2.20078 D56 -2.43597 0.00123 0.00041 0.00023 0.00064 -2.43533 D57 -0.88870 -0.00141 -0.00009 -0.00087 -0.00096 -0.88966 D58 1.22928 0.00052 0.00055 -0.00038 0.00016 1.22944 D59 -3.01115 0.00046 0.00076 -0.00006 0.00070 -3.01045 D60 1.61110 0.00113 0.00086 -0.00044 0.00042 1.61152 D61 -3.12481 -0.00151 0.00035 -0.00154 -0.00119 -3.12600 D62 -1.00684 0.00042 0.00099 -0.00105 -0.00006 -1.00690 D63 1.03592 0.00036 0.00121 -0.00073 0.00048 1.03640 D64 -0.64662 0.00369 0.00103 0.00064 0.00167 -0.64494 D65 -2.70677 0.00181 0.00051 0.00122 0.00173 -2.70504 D66 1.48652 0.00233 0.00089 0.00116 0.00205 1.48858 D67 1.08545 -0.00549 0.00013 0.00036 0.00049 1.08595 D68 -0.01919 0.00067 0.00043 0.00098 0.00141 -0.01778 D69 -2.12689 -0.00425 -0.00057 0.00074 0.00017 -2.12671 D70 2.09433 -0.00107 -0.00077 -0.00043 -0.00120 2.09313 D71 -3.09749 -0.00343 -0.00036 0.00085 0.00049 -3.09700 D72 2.08104 0.00273 -0.00006 0.00147 0.00141 2.08246 D73 -0.02665 -0.00219 -0.00106 0.00123 0.00017 -0.02648 D74 -2.08862 0.00099 -0.00126 0.00007 -0.00120 -2.08982 D75 -1.03561 -0.00408 0.00003 -0.00022 -0.00018 -1.03579 D76 -2.14025 0.00208 0.00034 0.00040 0.00073 -2.13952 D77 2.03524 -0.00284 -0.00067 0.00016 -0.00050 2.03473 D78 -0.02673 0.00034 -0.00087 -0.00100 -0.00187 -0.02861 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003761 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-2.658440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850950 -0.882009 -0.924822 2 6 0 -1.553269 -0.221734 -0.540797 3 6 0 -1.549749 -0.244138 0.984391 4 6 0 -2.838228 -0.920351 1.360339 5 8 0 -3.560503 -1.280379 0.215088 6 1 0 -0.684622 -0.751558 -0.994801 7 1 0 -0.671423 -0.765342 1.425650 8 8 0 -3.355536 -1.213975 2.425568 9 8 0 -3.380515 -1.137047 -1.993927 10 6 0 -0.300414 1.923506 0.919456 11 6 0 -1.517176 1.337811 1.547837 12 6 0 -1.515567 1.340928 -1.060519 13 6 0 -0.300693 1.928146 -0.425712 14 1 0 -1.488076 1.333738 -2.173374 15 1 0 0.503823 2.317481 -1.057475 16 1 0 0.504936 2.307749 1.553339 17 1 0 -1.492741 1.297595 2.658194 18 6 0 -2.757703 2.033020 1.008410 19 1 0 -2.772296 3.088986 1.383612 20 1 0 -3.676092 1.526061 1.403757 21 6 0 -2.764546 2.022243 -0.516980 22 1 0 -2.810402 3.070632 -0.909064 23 1 0 -3.672767 1.482927 -0.895339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505793 0.000000 3 C 2.396893 1.525357 0.000000 4 C 2.285518 2.398646 1.502923 0.000000 5 O 1.400556 2.391878 2.389300 1.401037 0.000000 6 H 2.171380 1.114173 2.218811 3.195809 3.164518 7 H 3.207596 2.222629 1.112574 2.173324 3.174510 8 O 3.404397 3.609990 2.505681 1.220055 2.220956 9 O 1.220028 2.507631 3.608236 3.404722 2.220965 10 C 4.216339 2.881674 2.502746 3.836978 4.624846 11 C 3.580586 2.606890 1.679612 2.622905 3.578593 12 C 2.596750 1.647253 2.587520 3.566983 3.560925 13 C 3.827518 2.490818 2.875301 4.212244 4.618617 14 H 2.885454 2.255893 3.530578 4.403517 4.102842 15 H 4.637762 3.308504 3.866299 5.243919 5.575191 16 H 5.251458 3.875551 3.325291 4.651303 5.585103 17 H 4.408334 3.541972 2.276358 2.900698 4.109789 18 C 3.499068 2.989083 2.577825 2.975355 3.500352 19 H 4.593894 4.018737 3.572634 4.009947 4.591086 20 H 3.449919 3.367856 2.798358 2.586278 3.049984 21 C 2.934021 2.550135 2.977638 3.491220 3.475167 22 H 3.952880 3.543399 4.020214 4.591177 4.556058 23 H 2.503832 2.742962 3.320142 3.400042 2.980186 6 7 8 9 10 6 H 0.000000 7 H 2.420526 0.000000 8 O 4.364233 2.899236 0.000000 9 O 2.900809 4.378453 4.420235 0.000000 10 C 3.311792 2.761120 4.630975 5.228940 0.000000 11 C 3.394645 2.270128 3.265209 4.705427 1.489433 12 C 2.252395 3.366005 4.697427 3.238772 2.395057 13 C 2.766239 3.289356 5.228268 4.619525 1.345177 14 H 2.526467 4.245708 5.579294 3.117420 3.365111 15 H 3.291706 4.129275 6.284697 5.281930 2.170316 16 H 4.155409 3.293025 5.297789 6.288596 1.094549 17 H 4.265731 2.539574 3.135619 5.579732 2.199231 18 C 4.008041 3.515322 3.592870 4.410357 2.461337 19 H 4.976446 4.389907 4.465570 5.443993 2.772001 20 H 4.459767 3.778763 2.941879 4.327097 3.433324 21 C 3.499767 3.990690 4.413724 3.541455 2.853953 22 H 4.374406 4.974014 5.456629 4.382525 3.310502 23 H 3.732536 4.410190 4.289794 2.855971 3.854914 11 12 13 14 15 11 C 0.000000 12 C 2.608358 0.000000 13 C 2.392326 1.491215 0.000000 14 H 3.721327 1.113218 2.194885 0.000000 15 H 3.439744 2.243123 1.094510 2.486090 0.000000 16 H 2.242710 3.442299 2.170203 4.336955 2.610832 17 H 1.111354 3.719036 3.365865 4.831706 4.339658 18 C 1.520922 2.510451 2.846858 3.496384 3.871221 19 H 2.160766 3.257124 3.275672 4.169205 4.157774 20 H 2.171892 3.282499 3.860304 4.197651 4.914845 21 C 2.507558 1.523015 2.467337 2.201603 3.325889 22 H 3.272837 2.165967 2.799560 2.522662 3.401962 23 H 3.261401 2.168171 3.433606 2.535450 4.262238 16 17 18 19 20 16 H 0.000000 17 H 2.496363 0.000000 18 C 3.319222 2.205168 0.000000 19 H 3.373335 2.543797 1.120738 0.000000 20 H 4.256102 2.528405 1.121046 1.805543 0.000000 21 C 3.880366 3.496331 1.525443 2.179507 2.183195 22 H 4.199628 4.195857 2.180853 2.293066 2.912775 23 H 4.912184 4.173064 2.182706 2.929828 2.299503 21 22 23 21 C 0.000000 22 H 1.120247 0.000000 23 H 1.122000 1.806840 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 -1.420896 1.139376 -0.205144 2 6 0 -0.130094 0.759210 -0.880953 3 6 0 -0.131749 -0.766142 -0.877601 4 6 0 -1.422988 -1.146138 -0.208959 5 8 0 -2.144261 -0.003038 0.159809 6 1 0 -0.067259 1.201067 -1.901833 7 1 0 -0.047704 -1.219352 -1.890200 8 8 0 -1.950725 -2.213211 0.058216 9 8 0 -1.944627 2.207009 0.067498 10 6 0 2.359081 -0.674464 -0.651544 11 6 0 1.185560 -1.305837 0.013760 12 6 0 1.164011 1.302233 -0.018478 13 6 0 2.349808 0.670608 -0.665516 14 1 0 1.163291 2.414711 -0.059050 15 1 0 3.125356 1.304353 -1.106928 16 1 0 3.143089 -1.306287 -1.080694 17 1 0 1.177412 -2.416777 -0.015446 18 6 0 1.034206 -0.750136 1.421415 19 1 0 1.892586 -1.109313 2.046099 20 1 0 0.094657 -1.148729 1.885220 21 6 0 1.006822 0.774933 1.401670 22 1 0 1.833642 1.182981 2.037923 23 1 0 0.039255 1.149414 1.828826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826805 0.8911707 0.6699184 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 473.6473468184 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) = -0.145171485542 A.U. after 10 cycles Convg = 0.4404D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095770 -0.000644382 0.000146893 2 6 0.001099441 0.045637588 -0.015158201 3 6 0.001137776 0.052296745 0.018557410 4 6 -0.000133371 0.000528707 -0.000031216 5 8 -0.000063156 0.000017758 -0.000056026 6 1 0.000037079 -0.000019851 -0.000005462 7 1 0.000022706 0.000014450 0.000012922 8 8 -0.000021506 0.000044817 0.000040153 9 8 -0.000019977 -0.000001558 -0.000068042 10 6 0.000061370 -0.000063902 0.000067068 11 6 -0.001124681 -0.052185445 -0.018553110 12 6 -0.000958236 -0.045726007 0.015057076 13 6 0.000000334 0.000110988 -0.000115991 14 1 -0.000047668 0.000016528 0.000024513 15 1 -0.000010593 -0.000010011 -0.000007415 16 1 -0.000019479 -0.000014435 0.000033936 17 1 0.000009073 -0.000002613 0.000002626 18 6 0.000092295 -0.000238963 -0.000232648 19 1 -0.000092893 0.000044800 0.000104891 20 1 0.000104485 -0.000498450 0.000055305 21 6 -0.000135053 0.000283725 0.000101134 22 1 0.000098364 -0.000002736 0.000040609 23 1 -0.000132081 0.000412249 -0.000016424 ------------------------------------------------------------------- Cartesian Forces: Max 0.052296745 RMS 0.012501139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048231529 RMS 0.005468478 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 14 15 16 17 18 19 20 21 DE= -3.63D-06 DEPred=-2.66D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 5.0454D+00 3.9042D-02 Trust test= 1.36D+00 RLast= 1.30D-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 1 ITU= 0 Eigenvalues --- 0.00605 0.01291 0.01707 0.01917 0.02123 Eigenvalues --- 0.02410 0.02504 0.02719 0.02897 0.03206 Eigenvalues --- 0.03400 0.03873 0.04210 0.04679 0.04990 Eigenvalues --- 0.05455 0.06404 0.06768 0.06925 0.07884 Eigenvalues --- 0.08308 0.08963 0.10236 0.10741 0.11057 Eigenvalues --- 0.11281 0.12251 0.13731 0.15869 0.16002 Eigenvalues --- 0.16137 0.17198 0.18459 0.19364 0.20318 Eigenvalues --- 0.23930 0.25328 0.28894 0.29185 0.30458 Eigenvalues --- 0.31008 0.31402 0.32222 0.33488 0.33719 Eigenvalues --- 0.33796 0.33865 0.34691 0.35382 0.36457 Eigenvalues --- 0.40085 0.41350 0.45208 0.49740 0.50650 Eigenvalues --- 0.55070 0.62627 0.65914 0.81625 0.96796 Eigenvalues --- 1.274601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.48546289D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54275 -0.37019 -0.42575 0.25263 0.00056 Iteration 1 RMS(Cart)= 0.00079314 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84554 0.00349 0.00019 0.00023 0.00042 2.84595 R2 2.64667 -0.00087 -0.00014 -0.00011 -0.00025 2.64642 R3 2.30552 0.00007 -0.00006 0.00010 0.00004 2.30556 R4 5.54450 -0.00913 0.00288 0.00092 0.00381 5.54830 R5 4.73156 0.00026 0.00066 0.00108 0.00174 4.73330 R6 2.88251 0.00111 -0.00002 -0.00004 -0.00006 2.88245 R7 2.10548 0.00004 0.00003 0.00009 0.00012 2.10560 R8 3.11286 -0.04131 0.00000 0.00000 0.00000 3.11286 R9 2.84011 0.00219 -0.00004 -0.00001 -0.00005 2.84006 R10 2.10246 0.00002 0.00006 -0.00002 0.00004 2.10250 R11 3.17401 -0.04823 0.00000 0.00000 0.00000 3.17401 R12 2.64758 0.00153 0.00014 -0.00001 0.00014 2.64771 R13 2.30557 0.00003 -0.00002 -0.00001 -0.00004 2.30553 R14 4.88736 -0.00536 -0.00020 -0.00047 -0.00066 4.88670 R15 2.81462 -0.00004 0.00007 -0.00002 0.00005 2.81467 R16 2.54202 -0.00067 0.00014 -0.00007 0.00007 2.54208 R17 2.06840 0.00000 0.00000 0.00001 0.00001 2.06841 R18 2.10015 0.00000 0.00006 -0.00010 -0.00004 2.10012 R19 2.87413 0.00248 0.00009 -0.00031 -0.00023 2.87390 R20 2.81799 -0.00059 0.00003 -0.00005 -0.00002 2.81797 R21 2.10368 -0.00003 -0.00005 -0.00002 -0.00007 2.10360 R22 2.87808 0.00234 0.00029 0.00007 0.00036 2.87844 R23 2.06832 -0.00001 -0.00001 -0.00002 -0.00003 2.06829 R24 2.11789 0.00008 0.00020 0.00002 0.00021 2.11810 R25 2.11847 -0.00027 -0.00017 0.00045 0.00028 2.11875 R26 2.88267 -0.00085 0.00013 -0.00053 -0.00039 2.88228 R27 2.11696 -0.00002 -0.00018 -0.00012 -0.00030 2.11666 R28 2.12027 0.00189 0.00024 0.00000 0.00023 2.12051 A1 1.93238 0.00038 0.00002 0.00007 0.00009 1.93247 A2 2.33120 -0.00060 -0.00040 -0.00005 -0.00045 2.33075 A3 1.05311 -0.00688 -0.00077 -0.00015 -0.00092 1.05219 A4 1.43608 -0.00539 -0.00106 -0.00024 -0.00130 1.43478 A5 2.01956 0.00025 0.00039 -0.00002 0.00036 2.01992 A6 1.75517 0.00151 0.00018 0.00051 0.00070 1.75587 A7 1.66372 0.00120 0.00061 0.00085 0.00146 1.66518 A8 1.91932 0.00267 -0.00031 0.00005 -0.00027 1.91906 A9 1.63614 0.00190 -0.00026 -0.00008 -0.00034 1.63580 A10 1.82405 0.00046 -0.00007 -0.00004 -0.00011 1.82394 A11 1.93847 -0.00005 -0.00007 -0.00017 -0.00024 1.93823 A12 1.98084 -0.00033 -0.00011 -0.00013 -0.00024 1.98060 A13 1.82838 -0.00168 0.00007 -0.00008 0.00000 1.82838 A14 1.98807 -0.00032 0.00001 0.00007 0.00008 1.98815 A15 1.94639 0.00047 -0.00001 -0.00005 -0.00006 1.94633 A16 1.93169 0.00174 -0.00005 0.00018 0.00012 1.93182 A17 2.33255 -0.00096 -0.00001 -0.00009 -0.00010 2.33245 A18 1.42664 -0.00510 0.00024 -0.00008 0.00016 1.42680 A19 2.01891 -0.00076 0.00006 -0.00008 -0.00002 2.01889 A20 1.66070 0.00203 -0.00017 0.00018 0.00001 1.66071 A21 1.64650 0.00142 -0.00003 -0.00047 -0.00050 1.64600 A22 1.90820 -0.00087 0.00001 -0.00014 -0.00011 1.90808 A23 2.00763 -0.00037 0.00018 0.00000 0.00018 2.00781 A24 2.08840 0.00014 -0.00013 -0.00018 -0.00031 2.08809 A25 2.18715 0.00023 -0.00005 0.00018 0.00013 2.18728 A26 2.00180 -0.00040 0.00000 -0.00007 -0.00007 2.00172 A27 1.91446 0.00114 0.00004 0.00041 0.00044 1.91491 A28 1.97015 -0.00073 0.00007 -0.00007 0.00000 1.97015 A29 1.99104 -0.00002 0.00030 -0.00010 0.00020 1.99124 A30 1.91773 0.00093 -0.00026 -0.00034 -0.00060 1.91713 A31 1.96049 -0.00082 -0.00014 -0.00043 -0.00057 1.95992 A32 2.00921 -0.00092 -0.00007 -0.00009 -0.00015 2.00906 A33 2.18742 0.00047 0.00000 0.00010 0.00010 2.18751 A34 2.08655 0.00045 0.00007 -0.00001 0.00005 2.08661 A35 1.89923 0.00265 -0.00013 0.00003 -0.00010 1.89913 A36 1.91390 -0.00127 0.00077 0.00003 0.00080 1.91470 A37 1.93380 -0.00127 0.00007 -0.00001 0.00006 1.93386 A38 1.87272 -0.00094 -0.00047 -0.00069 -0.00116 1.87156 A39 1.91917 -0.00066 0.00042 0.00009 0.00051 1.91968 A40 1.92386 0.00151 -0.00067 0.00053 -0.00014 1.92373 A41 1.72788 -0.00553 -0.00008 0.00002 -0.00005 1.72783 A42 1.08347 -0.00556 -0.00020 -0.00014 -0.00034 1.08313 A43 1.71745 -0.00065 -0.00084 -0.00049 -0.00133 1.71612 A44 2.63935 0.00134 0.00042 0.00045 0.00087 2.64022 A45 1.93516 -0.00062 0.00002 0.00013 0.00014 1.93530 A46 1.90425 0.00452 0.00039 -0.00029 0.00010 1.90436 A47 1.90545 -0.00056 -0.00136 -0.00039 -0.00174 1.90371 A48 1.92150 -0.00053 0.00038 0.00011 0.00049 1.92199 A49 1.92222 -0.00087 -0.00016 0.00003 -0.00013 1.92209 A50 1.87411 -0.00193 0.00074 0.00041 0.00115 1.87525 D1 -0.01080 0.00142 0.00069 -0.00063 0.00006 -0.01074 D2 2.13158 0.00129 0.00048 -0.00090 -0.00043 2.13116 D3 -3.14152 -0.00174 -0.00036 -0.00015 -0.00050 3.14116 D4 -0.99913 -0.00187 -0.00057 -0.00042 -0.00099 -1.00013 D5 1.57017 0.00048 0.00062 -0.00010 0.00051 1.57068 D6 -2.57063 0.00034 0.00040 -0.00038 0.00002 -2.57061 D7 1.60886 0.00067 0.00096 0.00019 0.00114 1.61000 D8 -2.53194 0.00053 0.00074 -0.00009 0.00065 -2.53129 D9 0.01229 -0.00293 -0.00011 0.00065 0.00055 0.01284 D10 -3.13805 -0.00040 0.00073 0.00027 0.00100 -3.13705 D11 -1.07186 0.00392 0.00066 0.00065 0.00130 -1.07055 D12 -1.44932 0.00237 0.00080 0.00060 0.00140 -1.44792 D13 0.55814 -0.00116 -0.00009 -0.00004 -0.00013 0.55801 D14 -1.34832 -0.00095 -0.00054 -0.00044 -0.00098 -1.34930 D15 1.93224 -0.00305 0.00002 -0.00138 -0.00136 1.93089 D16 2.44193 -0.00162 -0.00018 -0.00024 -0.00041 2.44152 D17 0.53547 -0.00141 -0.00063 -0.00064 -0.00126 0.53421 D18 -2.46715 -0.00351 -0.00007 -0.00157 -0.00164 -2.46879 D19 -1.70319 0.00071 0.00023 0.00004 0.00027 -1.70292 D20 2.67353 0.00092 -0.00022 -0.00036 -0.00058 2.67296 D21 -0.32909 -0.00118 0.00034 -0.00130 -0.00095 -0.33004 D22 0.00526 0.00049 -0.00096 0.00036 -0.00060 0.00466 D23 2.13670 -0.00027 -0.00091 0.00029 -0.00062 2.13607 D24 -2.10928 0.00042 -0.00076 0.00067 -0.00010 -2.10938 D25 0.02215 -0.00034 -0.00072 0.00060 -0.00012 0.02203 D26 0.00170 -0.00228 0.00096 0.00001 0.00097 0.00267 D27 3.13395 0.00040 0.00085 0.00059 0.00144 3.13539 D28 -1.61129 -0.00235 0.00104 -0.00013 0.00091 -1.61038 D29 -2.15671 -0.00107 0.00090 0.00000 0.00090 -2.15581 D30 0.97554 0.00161 0.00079 0.00058 0.00137 0.97691 D31 2.51348 -0.00114 0.00099 -0.00014 0.00085 2.51433 D32 -0.00865 0.00326 -0.00055 -0.00041 -0.00096 -0.00961 D33 3.14044 0.00112 -0.00046 -0.00088 -0.00134 3.13910 D34 1.44170 -0.00136 -0.00036 -0.00042 -0.00078 1.44092 D35 0.10992 0.00096 -0.00159 0.00003 -0.00156 0.10836 D36 -1.81330 -0.00033 -0.00156 -0.00012 -0.00169 -1.81499 D37 2.44002 -0.00002 -0.00160 0.00000 -0.00160 2.43842 D38 3.09872 -0.00051 -0.00010 0.00030 0.00020 3.09892 D39 -0.94606 -0.00085 0.00002 0.00050 0.00052 -0.94554 D40 -0.04316 -0.00007 0.00010 -0.00007 0.00002 -0.04314 D41 2.19524 -0.00041 0.00022 0.00012 0.00034 2.19558 D42 -0.00462 -0.00004 0.00022 -0.00045 -0.00024 -0.00485 D43 3.14027 0.00052 0.00030 -0.00046 -0.00016 3.14011 D44 3.13729 -0.00051 0.00000 -0.00005 -0.00005 3.13724 D45 -0.00101 0.00006 0.00009 -0.00007 0.00003 -0.00098 D46 -1.19472 0.00002 -0.00127 -0.00099 -0.00226 -1.19698 D47 3.04493 0.00034 -0.00107 -0.00019 -0.00126 3.04368 D48 0.91735 0.00013 -0.00079 -0.00087 -0.00166 0.91569 D49 1.06106 -0.00016 -0.00119 -0.00081 -0.00199 1.05907 D50 -0.98247 0.00016 -0.00099 -0.00001 -0.00099 -0.98346 D51 -3.11006 -0.00005 -0.00071 -0.00068 -0.00139 -3.11145 D52 -3.11992 0.00066 -0.00015 -0.00056 -0.00071 -3.12064 D53 0.01858 0.00013 -0.00023 -0.00055 -0.00078 0.01780 D54 0.94390 0.00100 0.00003 0.00038 0.00040 0.94430 D55 -2.20078 0.00048 -0.00005 0.00039 0.00034 -2.20045 D56 -2.43533 0.00123 0.00033 -0.00015 0.00018 -2.43515 D57 -0.88966 -0.00141 -0.00077 -0.00086 -0.00162 -0.89128 D58 1.22944 0.00051 -0.00002 -0.00083 -0.00085 1.22859 D59 -3.01045 0.00044 0.00032 -0.00072 -0.00040 -3.01085 D60 1.61152 0.00115 0.00026 0.00059 0.00085 1.61236 D61 -3.12600 -0.00150 -0.00084 -0.00011 -0.00096 -3.12696 D62 -1.00690 0.00043 -0.00010 -0.00009 -0.00019 -1.00709 D63 1.03640 0.00036 0.00024 0.00002 0.00026 1.03666 D64 -0.64494 0.00373 0.00123 -0.00011 0.00112 -0.64383 D65 -2.70504 0.00180 0.00123 0.00024 0.00147 -2.70357 D66 1.48858 0.00230 0.00139 0.00024 0.00163 1.49021 D67 1.08595 -0.00551 0.00050 0.00075 0.00125 1.08720 D68 -0.01778 0.00066 0.00101 0.00108 0.00209 -0.01569 D69 -2.12671 -0.00425 0.00025 0.00128 0.00154 -2.12517 D70 2.09313 -0.00103 -0.00079 0.00070 -0.00009 2.09304 D71 -3.09700 -0.00345 0.00065 0.00084 0.00149 -3.09551 D72 2.08246 0.00272 0.00117 0.00116 0.00233 2.08479 D73 -0.02648 -0.00219 0.00041 0.00137 0.00178 -0.02469 D74 -2.08982 0.00103 -0.00063 0.00078 0.00015 -2.08966 D75 -1.03579 -0.00409 -0.00008 0.00037 0.00030 -1.03549 D76 -2.13952 0.00208 0.00044 0.00069 0.00113 -2.13839 D77 2.03473 -0.00283 -0.00032 0.00090 0.00059 2.03532 D78 -0.02861 0.00040 -0.00136 0.00031 -0.00104 -0.02965 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003107 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-1.626121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851403 -0.882926 -0.924314 2 6 0 -1.553820 -0.221593 -0.540915 3 6 0 -1.549654 -0.244029 0.984242 4 6 0 -2.837858 -0.920407 1.360714 5 8 0 -3.560148 -1.281719 0.215787 6 1 0 -0.685101 -0.751298 -0.995078 7 1 0 -0.671098 -0.765143 1.425211 8 8 0 -3.355161 -1.212941 2.426223 9 8 0 -3.381112 -1.137767 -1.993418 10 6 0 -0.300400 1.923281 0.919295 11 6 0 -1.517357 1.337928 1.547680 12 6 0 -1.515401 1.341012 -1.060754 13 6 0 -0.300491 1.928091 -0.425908 14 1 0 -1.488415 1.334450 -2.173587 15 1 0 0.504107 2.317350 -1.057585 16 1 0 0.504839 2.307306 1.553458 17 1 0 -1.492922 1.297867 2.658022 18 6 0 -2.758008 2.032608 1.008193 19 1 0 -2.773940 3.088084 1.385054 20 1 0 -3.676871 1.525272 1.402375 21 6 0 -2.763933 2.023404 -0.517004 22 1 0 -2.808782 3.071888 -0.908495 23 1 0 -3.671582 1.483571 -0.896366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506014 0.000000 3 C 2.396941 1.525327 0.000000 4 C 2.285376 2.398601 1.502894 0.000000 5 O 1.400423 2.392032 2.389437 1.401109 0.000000 6 H 2.171451 1.114237 2.218666 3.195735 3.164401 7 H 3.207471 2.222677 1.112597 2.173273 3.174297 8 O 3.404230 3.609918 2.505585 1.220036 2.220986 9 O 1.220048 2.507616 3.608249 3.404787 2.221118 10 C 4.216789 2.881624 2.502416 3.836679 4.625246 11 C 3.580870 2.606849 1.679612 2.622739 3.579034 12 C 2.597965 1.647253 2.587574 3.567410 3.562199 13 C 3.828496 2.491024 2.875246 4.212386 4.619525 14 H 2.887070 2.256361 3.530896 4.404164 4.104329 15 H 4.638855 3.308813 3.866219 5.244041 5.576104 16 H 5.251790 3.875539 3.324795 4.650689 5.585211 17 H 4.408454 3.541986 2.276446 2.900449 4.110012 18 C 3.499092 2.988516 2.577551 2.975053 3.500870 19 H 4.594356 4.018956 3.572465 4.009074 4.591348 20 H 3.448812 3.366788 2.798270 2.585928 3.049723 21 C 2.936036 2.550482 2.978165 3.492465 3.477754 22 H 3.955076 3.543594 4.020344 4.592230 4.558777 23 H 2.504753 2.742052 3.320221 3.401267 2.982638 6 7 8 9 10 6 H 0.000000 7 H 2.420370 0.000000 8 O 4.364360 2.899438 0.000000 9 O 2.900778 4.378361 4.420357 0.000000 10 C 3.311524 2.760615 4.630150 5.229216 0.000000 11 C 3.394575 2.270255 3.264398 4.705531 1.489460 12 C 2.251993 3.365822 4.697489 3.239612 2.394965 13 C 2.766045 3.288997 5.227977 4.620260 1.345211 14 H 2.526765 4.245897 5.579623 3.118753 3.365118 15 H 3.291614 4.128819 6.284411 5.282853 2.170386 16 H 4.155244 3.292297 5.296552 6.288837 1.094554 17 H 4.265771 2.539927 3.134617 5.579738 2.199187 18 C 4.007515 3.515182 3.591794 4.410125 2.461644 19 H 4.976860 4.389865 4.463257 5.444314 2.773463 20 H 4.458839 3.779046 2.941016 4.325582 3.433996 21 C 3.499867 3.991009 4.414302 3.543121 2.853414 22 H 4.374273 4.973799 5.456980 4.384725 3.309394 23 H 3.731414 4.410140 4.290793 2.856451 3.854197 11 12 13 14 15 11 C 0.000000 12 C 2.608436 0.000000 13 C 2.392510 1.491207 0.000000 14 H 3.721381 1.113180 2.194984 0.000000 15 H 3.439911 2.243136 1.094493 2.486302 0.000000 16 H 2.242544 3.442266 2.170311 4.337093 2.611062 17 H 1.111333 3.719094 3.365962 4.831750 4.339724 18 C 1.520803 2.510561 2.847273 3.496143 3.871681 19 H 2.160670 3.258551 3.277670 4.170340 4.160061 20 H 2.172490 3.282210 3.860677 4.196815 4.915218 21 C 2.507339 1.523205 2.466968 2.201334 3.325465 22 H 3.272185 2.166090 2.798693 2.522402 3.400998 23 H 3.261175 2.167132 3.432664 2.533722 4.261168 16 17 18 19 20 16 H 0.000000 17 H 2.496012 0.000000 18 C 3.319479 2.205045 0.000000 19 H 3.374665 2.542898 1.120851 0.000000 20 H 4.256889 2.529426 1.121194 1.804983 0.000000 21 C 3.879727 3.496093 1.525237 2.179786 2.183027 22 H 4.198319 4.195079 2.180912 2.293871 2.913026 23 H 4.911483 4.173095 2.182523 2.930034 2.299125 21 22 23 21 C 0.000000 22 H 1.120087 0.000000 23 H 1.122124 1.807573 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 -1.421647 1.139262 -0.205021 2 6 0 -0.130192 0.759525 -0.880316 3 6 0 -0.131795 -0.765799 -0.877593 4 6 0 -1.423003 -1.146110 -0.209137 5 8 0 -2.145068 -0.003234 0.159051 6 1 0 -0.067251 1.201586 -1.901171 7 1 0 -0.047750 -1.218681 -1.890365 8 8 0 -1.950019 -2.213360 0.058666 9 8 0 -1.945062 2.206984 0.067969 10 6 0 2.358758 -0.674606 -0.651941 11 6 0 1.185359 -1.305787 0.013818 12 6 0 1.164481 1.302365 -0.018579 13 6 0 2.349990 0.670505 -0.665896 14 1 0 1.164193 2.414835 -0.058316 15 1 0 3.125595 1.304037 -1.107472 16 1 0 3.142356 -1.306840 -1.081246 17 1 0 1.177120 -2.416707 -0.015357 18 6 0 1.033768 -0.750081 1.421317 19 1 0 1.890994 -1.111116 2.046717 20 1 0 0.093602 -1.147355 1.885363 21 6 0 1.008491 0.774822 1.401815 22 1 0 1.836125 1.182080 2.037235 23 1 0 0.040944 1.150459 1.828324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826695 0.8910256 0.6698287 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 473.6351303068 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) = -0.145173751789 A.U. after 10 cycles Convg = 0.4654D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234352 -0.000417874 0.000033971 2 6 0.001145376 0.045560923 -0.015210871 3 6 0.001090095 0.052277537 0.018565061 4 6 -0.000154847 0.000524079 -0.000028843 5 8 -0.000046077 0.000030526 -0.000009011 6 1 0.000008363 -0.000030892 -0.000003447 7 1 0.000014245 0.000029033 0.000003917 8 8 -0.000038311 0.000008972 0.000062420 9 8 -0.000018941 -0.000034075 -0.000008035 10 6 0.000031117 0.000007238 0.000059170 11 6 -0.001071545 -0.052271714 -0.018571708 12 6 -0.001083831 -0.045584852 0.015149160 13 6 0.000025260 0.000027992 -0.000048610 14 1 -0.000009969 -0.000044959 0.000014408 15 1 -0.000002084 -0.000007194 -0.000004980 16 1 -0.000008747 -0.000009680 0.000015055 17 1 0.000009075 -0.000011658 0.000017967 18 6 -0.000022820 -0.000060731 -0.000094086 19 1 -0.000048572 0.000026656 0.000029980 20 1 0.000219315 -0.000547992 0.000044840 21 6 -0.000145846 -0.000075372 -0.000052453 22 1 0.000056367 0.000036614 0.000023776 23 1 -0.000181973 0.000567421 0.000012319 ------------------------------------------------------------------- Cartesian Forces: Max 0.052277537 RMS 0.012496737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048207483 RMS 0.005468820 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 14 15 16 17 18 19 20 21 22 DE= -2.27D-06 DEPred=-1.63D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D+00 3.3321D-02 Trust test= 1.39D+00 RLast= 1.11D-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= 1 0 Eigenvalues --- 0.00592 0.01291 0.01368 0.01919 0.02127 Eigenvalues --- 0.02429 0.02561 0.02798 0.02966 0.03237 Eigenvalues --- 0.03423 0.03929 0.04272 0.04578 0.04837 Eigenvalues --- 0.05269 0.06033 0.06800 0.06848 0.07834 Eigenvalues --- 0.08329 0.09071 0.10227 0.10763 0.11045 Eigenvalues --- 0.11276 0.12045 0.13724 0.15836 0.15979 Eigenvalues --- 0.16200 0.17256 0.18389 0.19385 0.20465 Eigenvalues --- 0.24092 0.25476 0.28652 0.29209 0.30435 Eigenvalues --- 0.30936 0.31431 0.32188 0.33081 0.33708 Eigenvalues --- 0.33795 0.33870 0.34667 0.35022 0.36127 Eigenvalues --- 0.39882 0.41228 0.45085 0.49665 0.50866 Eigenvalues --- 0.55297 0.61213 0.65312 0.79825 0.96389 Eigenvalues --- 1.273951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.48351242D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47911 -0.34360 -0.17749 0.00617 0.03581 Iteration 1 RMS(Cart)= 0.00069255 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84595 0.00342 0.00017 0.00004 0.00020 2.84616 R2 2.64642 -0.00081 -0.00012 -0.00002 -0.00015 2.64627 R3 2.30556 0.00002 0.00003 -0.00003 0.00000 2.30556 R4 5.54830 -0.00924 0.00148 0.00048 0.00198 5.55028 R5 4.73330 0.00030 0.00025 0.00108 0.00133 4.73463 R6 2.88245 0.00114 -0.00007 0.00003 -0.00005 2.88240 R7 2.10560 0.00002 0.00006 0.00004 0.00009 2.10570 R8 3.11286 -0.04134 0.00000 0.00000 0.00000 3.11286 R9 2.84006 0.00219 -0.00002 0.00009 0.00006 2.84012 R10 2.10250 0.00000 0.00003 0.00001 0.00003 2.10254 R11 3.17401 -0.04821 0.00000 0.00000 0.00000 3.17401 R12 2.64771 0.00151 0.00010 0.00003 0.00013 2.64784 R13 2.30553 0.00007 -0.00002 0.00003 0.00001 2.30554 R14 4.88670 -0.00537 -0.00091 -0.00077 -0.00167 4.88503 R15 2.81467 -0.00005 0.00001 0.00004 0.00005 2.81472 R16 2.54208 -0.00073 0.00008 0.00004 0.00012 2.54220 R17 2.06841 0.00000 0.00000 -0.00001 -0.00001 2.06840 R18 2.10012 0.00002 -0.00002 0.00005 0.00003 2.10015 R19 2.87390 0.00252 -0.00016 0.00011 -0.00005 2.87385 R20 2.81797 -0.00057 0.00000 0.00006 0.00005 2.81803 R21 2.10360 -0.00001 -0.00006 -0.00001 -0.00007 2.10353 R22 2.87844 0.00227 0.00026 0.00017 0.00042 2.87886 R23 2.06829 0.00000 -0.00002 0.00000 -0.00003 2.06826 R24 2.11810 0.00004 0.00017 0.00007 0.00024 2.11835 R25 2.11875 -0.00033 0.00006 0.00008 0.00014 2.11889 R26 2.88228 -0.00078 -0.00028 0.00009 -0.00019 2.88208 R27 2.11666 0.00002 -0.00015 0.00003 -0.00011 2.11655 R28 2.12051 0.00184 0.00012 0.00000 0.00012 2.12062 A1 1.93247 0.00037 0.00004 0.00005 0.00009 1.93256 A2 2.33075 -0.00058 -0.00029 0.00002 -0.00027 2.33048 A3 1.05219 -0.00683 -0.00038 -0.00001 -0.00038 1.05181 A4 1.43478 -0.00533 -0.00055 -0.00004 -0.00059 1.43419 A5 2.01992 0.00024 0.00026 -0.00007 0.00018 2.02010 A6 1.75587 0.00150 0.00000 0.00046 0.00046 1.75633 A7 1.66518 0.00118 0.00038 0.00071 0.00109 1.66627 A8 1.91906 0.00266 -0.00007 0.00007 -0.00001 1.91905 A9 1.63580 0.00190 -0.00014 -0.00007 -0.00021 1.63559 A10 1.82394 0.00046 -0.00003 -0.00002 -0.00005 1.82389 A11 1.93823 -0.00006 -0.00003 -0.00020 -0.00023 1.93800 A12 1.98060 -0.00031 -0.00007 0.00003 -0.00005 1.98056 A13 1.82838 -0.00166 0.00001 -0.00002 -0.00001 1.82838 A14 1.98815 -0.00034 0.00009 -0.00005 0.00004 1.98819 A15 1.94633 0.00046 0.00011 0.00004 0.00015 1.94648 A16 1.93182 0.00171 0.00004 0.00001 0.00005 1.93187 A17 2.33245 -0.00094 -0.00007 0.00001 -0.00006 2.33239 A18 1.42680 -0.00510 0.00035 0.00001 0.00037 1.42716 A19 2.01889 -0.00075 0.00003 -0.00002 0.00001 2.01890 A20 1.66071 0.00203 -0.00042 0.00024 -0.00018 1.66053 A21 1.64600 0.00143 -0.00036 -0.00028 -0.00063 1.64536 A22 1.90808 -0.00084 -0.00006 -0.00003 -0.00008 1.90800 A23 2.00781 -0.00038 0.00011 -0.00002 0.00009 2.00790 A24 2.08809 0.00017 -0.00023 -0.00005 -0.00029 2.08781 A25 2.18728 0.00021 0.00012 0.00008 0.00020 2.18748 A26 2.00172 -0.00040 -0.00011 -0.00008 -0.00019 2.00154 A27 1.91491 0.00112 0.00015 0.00011 0.00027 1.91517 A28 1.97015 -0.00072 -0.00005 0.00000 -0.00005 1.97010 A29 1.99124 -0.00005 0.00024 0.00018 0.00042 1.99166 A30 1.91713 0.00098 -0.00034 0.00014 -0.00020 1.91694 A31 1.95992 -0.00079 -0.00032 0.00021 -0.00011 1.95981 A32 2.00906 -0.00090 -0.00010 -0.00001 -0.00011 2.00895 A33 2.18751 0.00045 0.00007 0.00003 0.00010 2.18761 A34 2.08661 0.00044 0.00003 -0.00002 0.00001 2.08662 A35 1.89913 0.00266 -0.00009 0.00017 0.00008 1.89921 A36 1.91470 -0.00129 0.00054 -0.00024 0.00030 1.91499 A37 1.93386 -0.00125 0.00007 0.00007 0.00014 1.93400 A38 1.87156 -0.00089 -0.00091 -0.00034 -0.00124 1.87031 A39 1.91968 -0.00069 0.00035 -0.00001 0.00035 1.92003 A40 1.92373 0.00149 0.00000 0.00033 0.00034 1.92407 A41 1.72783 -0.00550 -0.00016 0.00028 0.00012 1.72795 A42 1.08313 -0.00559 -0.00008 -0.00009 -0.00017 1.08296 A43 1.71612 -0.00064 -0.00075 -0.00040 -0.00115 1.71497 A44 2.64022 0.00133 0.00052 0.00039 0.00091 2.64112 A45 1.93530 -0.00067 0.00007 -0.00014 -0.00006 1.93524 A46 1.90436 0.00456 -0.00003 -0.00013 -0.00016 1.90419 A47 1.90371 -0.00049 -0.00093 -0.00004 -0.00097 1.90274 A48 1.92199 -0.00053 0.00025 0.00007 0.00032 1.92230 A49 1.92209 -0.00087 -0.00007 0.00012 0.00006 1.92214 A50 1.87525 -0.00198 0.00072 0.00012 0.00084 1.87609 D1 -0.01074 0.00140 0.00045 -0.00045 0.00000 -0.01074 D2 2.13116 0.00127 0.00032 -0.00054 -0.00022 2.13094 D3 3.14116 -0.00172 -0.00002 0.00015 0.00014 3.14130 D4 -1.00013 -0.00184 -0.00014 0.00006 -0.00008 -1.00020 D5 1.57068 0.00047 0.00028 0.00008 0.00036 1.57104 D6 -2.57061 0.00034 0.00016 -0.00001 0.00014 -2.57046 D7 1.61000 0.00064 0.00065 0.00029 0.00094 1.61094 D8 -2.53129 0.00051 0.00053 0.00020 0.00073 -2.53056 D9 0.01284 -0.00291 -0.00027 0.00066 0.00039 0.01323 D10 -3.13705 -0.00041 0.00010 0.00017 0.00028 -3.13678 D11 -1.07055 0.00389 0.00014 0.00052 0.00065 -1.06990 D12 -1.44792 0.00234 0.00017 0.00044 0.00061 -1.44731 D13 0.55801 -0.00118 -0.00010 -0.00014 -0.00024 0.55776 D14 -1.34930 -0.00091 -0.00057 -0.00020 -0.00076 -1.35007 D15 1.93089 -0.00304 -0.00080 -0.00097 -0.00177 1.92912 D16 2.44152 -0.00165 -0.00006 -0.00034 -0.00040 2.44112 D17 0.53421 -0.00139 -0.00053 -0.00039 -0.00092 0.53329 D18 -2.46879 -0.00352 -0.00076 -0.00117 -0.00192 -2.47071 D19 -1.70292 0.00066 0.00020 -0.00014 0.00006 -1.70286 D20 2.67296 0.00093 -0.00026 -0.00019 -0.00046 2.67250 D21 -0.33004 -0.00121 -0.00050 -0.00097 -0.00146 -0.33150 D22 0.00466 0.00050 -0.00044 0.00009 -0.00035 0.00431 D23 2.13607 -0.00026 -0.00025 0.00009 -0.00015 2.13592 D24 -2.10938 0.00045 -0.00034 0.00033 -0.00001 -2.10939 D25 0.02203 -0.00032 -0.00014 0.00033 0.00019 0.02222 D26 0.00267 -0.00228 0.00031 0.00030 0.00061 0.00328 D27 3.13539 0.00038 0.00079 0.00041 0.00120 3.13659 D28 -1.61038 -0.00235 0.00063 0.00004 0.00068 -1.60970 D29 -2.15581 -0.00106 0.00013 0.00036 0.00048 -2.15532 D30 0.97691 0.00160 0.00061 0.00047 0.00107 0.97799 D31 2.51433 -0.00113 0.00045 0.00009 0.00055 2.51488 D32 -0.00961 0.00325 -0.00003 -0.00060 -0.00064 -0.01025 D33 3.13910 0.00112 -0.00042 -0.00069 -0.00111 3.13800 D34 1.44092 -0.00138 0.00019 -0.00050 -0.00031 1.44061 D35 0.10836 0.00097 -0.00085 0.00003 -0.00083 0.10754 D36 -1.81499 -0.00029 -0.00095 0.00004 -0.00091 -1.81590 D37 2.43842 0.00001 -0.00089 0.00007 -0.00082 2.43760 D38 3.09892 -0.00052 0.00013 -0.00029 -0.00016 3.09876 D39 -0.94554 -0.00087 0.00010 -0.00026 -0.00015 -0.94570 D40 -0.04314 -0.00005 0.00016 0.00019 0.00035 -0.04279 D41 2.19558 -0.00039 0.00013 0.00022 0.00036 2.19594 D42 -0.00485 0.00002 0.00009 0.00060 0.00069 -0.00416 D43 3.14011 0.00057 0.00001 0.00059 0.00060 3.14071 D44 3.13724 -0.00049 0.00006 0.00009 0.00015 3.13739 D45 -0.00098 0.00006 -0.00002 0.00008 0.00006 -0.00092 D46 -1.19698 0.00005 -0.00128 -0.00055 -0.00183 -1.19881 D47 3.04368 0.00033 -0.00045 -0.00010 -0.00054 3.04313 D48 0.91569 0.00014 -0.00086 -0.00040 -0.00126 0.91443 D49 1.05907 -0.00013 -0.00135 -0.00055 -0.00190 1.05717 D50 -0.98346 0.00014 -0.00051 -0.00011 -0.00062 -0.98408 D51 -3.11145 -0.00004 -0.00092 -0.00041 -0.00133 -3.11278 D52 -3.12064 0.00070 -0.00045 0.00021 -0.00024 -3.12087 D53 0.01780 0.00019 -0.00037 0.00022 -0.00015 0.01764 D54 0.94430 0.00099 0.00008 -0.00034 -0.00026 0.94404 D55 -2.20045 0.00048 0.00015 -0.00033 -0.00018 -2.20062 D56 -2.43515 0.00123 0.00008 0.00012 0.00020 -2.43494 D57 -0.89128 -0.00138 -0.00089 -0.00032 -0.00120 -0.89249 D58 1.22859 0.00053 -0.00055 -0.00041 -0.00096 1.22763 D59 -3.01085 0.00045 -0.00024 -0.00036 -0.00059 -3.01145 D60 1.61236 0.00113 0.00028 -0.00040 -0.00012 1.61225 D61 -3.12696 -0.00149 -0.00069 -0.00084 -0.00152 -3.12848 D62 -1.00709 0.00042 -0.00035 -0.00092 -0.00128 -1.00836 D63 1.03666 0.00035 -0.00004 -0.00088 -0.00091 1.03574 D64 -0.64383 0.00372 0.00053 -0.00003 0.00050 -0.64333 D65 -2.70357 0.00176 0.00086 0.00010 0.00095 -2.70262 D66 1.49021 0.00228 0.00098 0.00012 0.00109 1.49129 D67 1.08720 -0.00556 0.00080 0.00035 0.00115 1.08835 D68 -0.01569 0.00064 0.00115 0.00059 0.00173 -0.01396 D69 -2.12517 -0.00429 0.00097 0.00079 0.00177 -2.12340 D70 2.09304 -0.00100 -0.00002 0.00053 0.00051 2.09355 D71 -3.09551 -0.00349 0.00096 0.00060 0.00157 -3.09394 D72 2.08479 0.00270 0.00132 0.00084 0.00215 2.08693 D73 -0.02469 -0.00222 0.00114 0.00104 0.00219 -0.02251 D74 -2.08966 0.00107 0.00015 0.00078 0.00093 -2.08874 D75 -1.03549 -0.00410 0.00007 0.00039 0.00046 -1.03503 D76 -2.13839 0.00210 0.00042 0.00062 0.00104 -2.13734 D77 2.03532 -0.00283 0.00025 0.00083 0.00108 2.03640 D78 -0.02965 0.00046 -0.00075 0.00057 -0.00018 -0.02983 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003557 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-1.070079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851810 -0.883206 -0.923955 2 6 0 -1.554143 -0.221475 -0.541101 3 6 0 -1.549340 -0.243986 0.984028 4 6 0 -2.837470 -0.920299 1.361003 5 8 0 -3.559971 -1.282252 0.216326 6 1 0 -0.685594 -0.751251 -0.995627 7 1 0 -0.670536 -0.765010 1.424653 8 8 0 -3.354790 -1.211882 2.426770 9 8 0 -3.381625 -1.138140 -1.992984 10 6 0 -0.300509 1.923459 0.919265 11 6 0 -1.517459 1.337943 1.547570 12 6 0 -1.515245 1.341126 -1.060915 13 6 0 -0.300195 1.927915 -0.426001 14 1 0 -1.488572 1.334221 -2.173714 15 1 0 0.504649 2.316715 -1.057621 16 1 0 0.504526 2.307385 1.553740 17 1 0 -1.492998 1.298163 2.657939 18 6 0 -2.758384 2.032010 1.008004 19 1 0 -2.775822 3.087102 1.386255 20 1 0 -3.677281 1.524188 1.401691 21 6 0 -2.763635 2.024223 -0.517100 22 1 0 -2.807347 3.072931 -0.907952 23 1 0 -3.670961 1.484409 -0.897444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506123 0.000000 3 C 2.396963 1.525302 0.000000 4 C 2.285304 2.398600 1.502927 0.000000 5 O 1.400346 2.392130 2.389561 1.401179 0.000000 6 H 2.171415 1.114287 2.218650 3.195756 3.164307 7 H 3.207474 2.222697 1.112615 2.173424 3.174339 8 O 3.404170 3.609916 2.505590 1.220041 2.221061 9 O 1.220048 2.507575 3.608238 3.404818 2.221177 10 C 4.217105 2.881842 2.502317 3.836440 4.625451 11 C 3.580843 2.606852 1.679612 2.622384 3.579034 12 C 2.598619 1.647253 2.587573 3.567634 3.562915 13 C 3.828982 2.491087 2.875013 4.212301 4.619945 14 H 2.887438 2.256085 3.530689 4.404159 4.104743 15 H 4.639308 3.308750 3.865798 5.243831 5.576436 16 H 5.252032 3.875772 3.324519 4.650165 5.585186 17 H 4.408481 3.542159 2.276702 2.900211 4.110035 18 C 3.498526 2.987996 2.577309 2.974390 3.500518 19 H 4.594148 4.019190 3.572421 4.007955 4.590738 20 H 3.447547 3.365931 2.798038 2.585045 3.048763 21 C 2.937082 2.550805 2.978703 3.493270 3.479202 22 H 3.956419 3.543756 4.020461 4.592924 4.560489 23 H 2.505456 2.741886 3.320927 3.402633 2.984495 6 7 8 9 10 6 H 0.000000 7 H 2.420366 0.000000 8 O 4.364584 2.899854 0.000000 9 O 2.900516 4.378296 4.420451 0.000000 10 C 3.311974 2.760472 4.629425 5.229519 0.000000 11 C 3.394788 2.270419 3.263494 4.705489 1.489485 12 C 2.251805 3.365620 4.697417 3.240199 2.394955 13 C 2.766032 3.288453 5.227541 4.620751 1.345274 14 H 2.526234 4.245492 5.579415 3.119116 3.365296 15 H 3.291342 4.127926 6.283889 5.283375 2.170486 16 H 4.155828 3.291967 5.295446 6.289123 1.094549 17 H 4.266209 2.540496 3.133694 5.579746 2.199094 18 C 4.007186 3.515114 3.590465 4.409559 2.461871 19 H 4.977487 4.390043 4.460846 5.444165 2.774766 20 H 4.458133 3.779083 2.939536 4.324260 3.434348 21 C 3.500071 3.991402 4.414546 3.544106 2.853119 22 H 4.374230 4.973610 5.457077 4.386366 3.308209 23 H 3.730982 4.410733 4.291893 2.856866 3.853978 11 12 13 14 15 11 C 0.000000 12 C 2.608488 0.000000 13 C 2.392652 1.491235 0.000000 14 H 3.721398 1.113140 2.195271 0.000000 15 H 3.440049 2.243158 1.094478 2.486743 0.000000 16 H 2.242382 3.442318 2.170472 4.337442 2.611378 17 H 1.111351 3.719169 3.366015 4.831790 4.339750 18 C 1.520774 2.510606 2.847789 3.496093 3.872371 19 H 2.160800 3.259775 3.279744 4.171689 4.162634 20 H 2.172740 3.282124 3.861109 4.196434 4.915776 21 C 2.507349 1.523428 2.467004 2.201422 3.325567 22 H 3.271633 2.166119 2.798061 2.522783 3.400527 23 H 3.261459 2.166648 3.432349 2.532635 4.260764 16 17 18 19 20 16 H 0.000000 17 H 2.495573 0.000000 18 C 3.319674 2.204998 0.000000 19 H 3.375899 2.542267 1.120980 0.000000 20 H 4.257232 2.529889 1.121269 1.804319 0.000000 21 C 3.879360 3.496077 1.525134 2.180051 2.183242 22 H 4.196961 4.194388 2.181009 2.294468 2.913733 23 H 4.911240 4.173602 2.182521 2.930048 2.299487 21 22 23 21 C 0.000000 22 H 1.120028 0.000000 23 H 1.122186 1.808132 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 -1.422032 1.139126 -0.204826 2 6 0 -0.130236 0.759851 -0.879968 3 6 0 -0.131670 -0.765450 -0.877869 4 6 0 -1.422820 -1.146173 -0.209460 5 8 0 -2.145430 -0.003506 0.158572 6 1 0 -0.067402 1.202309 -1.900712 7 1 0 -0.047442 -1.217955 -1.890814 8 8 0 -1.949166 -2.213630 0.058861 9 8 0 -1.945491 2.206809 0.068235 10 6 0 2.358757 -0.674670 -0.651760 11 6 0 1.185163 -1.305693 0.013861 12 6 0 1.164750 1.302513 -0.018590 13 6 0 2.350053 0.670499 -0.666199 14 1 0 1.164102 2.414947 -0.058224 15 1 0 3.125487 1.303913 -1.108206 16 1 0 3.142106 -1.307270 -1.080967 17 1 0 1.177068 -2.416634 -0.015217 18 6 0 1.032947 -0.749958 1.421250 19 1 0 1.888965 -1.112483 2.047673 20 1 0 0.092319 -1.146678 1.885011 21 6 0 1.009356 0.774873 1.402073 22 1 0 1.837863 1.181390 2.036725 23 1 0 0.042029 1.151560 1.828320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826152 0.8910027 0.6698144 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 473.6297286121 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) = -0.145175324340 A.U. after 10 cycles Convg = 0.3506D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329018 -0.000331542 -0.000008142 2 6 0.001164933 0.045519347 -0.015201052 3 6 0.001027172 0.052251546 0.018597874 4 6 -0.000169441 0.000519276 -0.000027588 5 8 -0.000021805 0.000053244 0.000053321 6 1 -0.000008290 -0.000029045 0.000008590 7 1 -0.000006313 0.000041110 0.000001289 8 8 -0.000026427 -0.000012368 0.000032835 9 8 -0.000038326 -0.000042176 -0.000003303 10 6 0.000018690 -0.000028363 -0.000007762 11 6 -0.001043309 -0.052242807 -0.018611090 12 6 -0.001178572 -0.045552722 0.015231590 13 6 -0.000028197 0.000017523 0.000025405 14 1 0.000016271 -0.000009782 -0.000000823 15 1 -0.000000755 0.000003970 -0.000000703 16 1 0.000003457 0.000003904 -0.000005937 17 1 0.000001245 -0.000037408 0.000004879 18 6 -0.000093925 0.000095011 0.000030136 19 1 0.000013757 -0.000006574 -0.000042537 20 1 0.000267591 -0.000607539 -0.000005053 21 6 -0.000037115 -0.000304690 -0.000136205 22 1 0.000014385 0.000036901 0.000026635 23 1 -0.000204044 0.000663186 0.000037643 ------------------------------------------------------------------- Cartesian Forces: Max 0.052251546 RMS 0.012492553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048210366 RMS 0.005468395 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 14 15 16 17 18 19 20 21 22 23 DE= -1.57D-06 DEPred=-1.07D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 9.20D-03 DXNew= 5.0454D+00 2.7607D-02 Trust test= 1.47D+00 RLast= 9.20D-03 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 1 0 Eigenvalues --- 0.00568 0.01035 0.01285 0.01928 0.02178 Eigenvalues --- 0.02424 0.02535 0.02812 0.02995 0.03194 Eigenvalues --- 0.03325 0.03958 0.04275 0.04343 0.04844 Eigenvalues --- 0.05352 0.06081 0.06790 0.06895 0.07725 Eigenvalues --- 0.08333 0.09063 0.10258 0.10863 0.11005 Eigenvalues --- 0.11264 0.12014 0.13723 0.15791 0.15963 Eigenvalues --- 0.16199 0.17382 0.18347 0.19504 0.20458 Eigenvalues --- 0.24124 0.25569 0.27954 0.29122 0.30114 Eigenvalues --- 0.30788 0.31391 0.31958 0.32619 0.33707 Eigenvalues --- 0.33805 0.33872 0.34431 0.34921 0.35949 Eigenvalues --- 0.39567 0.41156 0.44915 0.49647 0.50901 Eigenvalues --- 0.56086 0.57660 0.65019 0.80987 0.96446 Eigenvalues --- 1.270801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.48452562D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75631 -0.37281 -0.56395 0.13266 0.04779 Iteration 1 RMS(Cart)= 0.00092780 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84616 0.00340 0.00025 -0.00007 0.00018 2.84634 R2 2.64627 -0.00078 -0.00016 0.00006 -0.00010 2.64617 R3 2.30556 0.00003 0.00003 0.00000 0.00004 2.30559 R4 5.55028 -0.00930 0.00130 0.00026 0.00156 5.55184 R5 4.73463 0.00033 0.00072 0.00118 0.00190 4.73652 R6 2.88240 0.00116 -0.00006 -0.00003 -0.00009 2.88231 R7 2.10570 0.00000 0.00011 0.00000 0.00011 2.10581 R8 3.11286 -0.04133 0.00000 0.00000 0.00000 3.11286 R9 2.84012 0.00213 0.00006 -0.00004 0.00002 2.84014 R10 2.10254 -0.00002 0.00002 -0.00003 0.00000 2.10254 R11 3.17401 -0.04821 0.00000 0.00000 0.00000 3.17401 R12 2.64784 0.00145 0.00011 -0.00002 0.00009 2.64794 R13 2.30554 0.00004 0.00001 0.00001 0.00002 2.30556 R14 4.88503 -0.00536 -0.00205 -0.00132 -0.00337 4.88166 R15 2.81472 -0.00008 0.00005 -0.00004 0.00001 2.81473 R16 2.54220 -0.00083 0.00013 -0.00008 0.00005 2.54225 R17 2.06840 0.00000 0.00000 -0.00001 -0.00002 2.06838 R18 2.10015 0.00001 0.00001 0.00002 0.00003 2.10018 R19 2.87385 0.00250 -0.00009 -0.00006 -0.00016 2.87369 R20 2.81803 -0.00062 0.00003 -0.00001 0.00002 2.81805 R21 2.10353 0.00000 -0.00009 -0.00001 -0.00009 2.10344 R22 2.87886 0.00216 0.00045 -0.00009 0.00035 2.87922 R23 2.06826 0.00000 -0.00004 -0.00001 -0.00005 2.06822 R24 2.11835 -0.00002 0.00029 -0.00004 0.00025 2.11859 R25 2.11889 -0.00034 0.00024 -0.00012 0.00012 2.11901 R26 2.88208 -0.00079 -0.00035 -0.00003 -0.00037 2.88171 R27 2.11655 0.00002 -0.00011 0.00000 -0.00011 2.11644 R28 2.12062 0.00180 0.00009 -0.00009 0.00000 2.12063 A1 1.93256 0.00035 0.00011 -0.00002 0.00009 1.93265 A2 2.33048 -0.00055 -0.00026 0.00001 -0.00025 2.33024 A3 1.05181 -0.00682 -0.00022 -0.00005 -0.00026 1.05155 A4 1.43419 -0.00532 -0.00037 -0.00006 -0.00043 1.43376 A5 2.02010 0.00023 0.00015 0.00000 0.00015 2.02026 A6 1.75633 0.00150 0.00017 0.00031 0.00048 1.75681 A7 1.66627 0.00116 0.00077 0.00054 0.00131 1.66758 A8 1.91905 0.00266 0.00009 0.00002 0.00010 1.91916 A9 1.63559 0.00190 -0.00016 -0.00010 -0.00027 1.63533 A10 1.82389 0.00044 -0.00006 -0.00002 -0.00009 1.82380 A11 1.93800 -0.00005 -0.00013 -0.00015 -0.00029 1.93771 A12 1.98056 -0.00031 -0.00007 -0.00001 -0.00008 1.98048 A13 1.82838 -0.00163 -0.00002 0.00008 0.00006 1.82843 A14 1.98819 -0.00034 0.00012 0.00004 0.00017 1.98836 A15 1.94648 0.00045 0.00024 0.00008 0.00032 1.94679 A16 1.93187 0.00170 0.00010 -0.00008 0.00002 1.93188 A17 2.33239 -0.00093 -0.00010 0.00004 -0.00006 2.33233 A18 1.42716 -0.00513 0.00052 -0.00001 0.00052 1.42768 A19 2.01890 -0.00075 0.00001 0.00004 0.00005 2.01895 A20 1.66053 0.00202 -0.00051 0.00007 -0.00044 1.66009 A21 1.64536 0.00146 -0.00076 -0.00011 -0.00087 1.64449 A22 1.90800 -0.00082 -0.00012 0.00004 -0.00008 1.90792 A23 2.00790 -0.00039 0.00009 -0.00002 0.00007 2.00797 A24 2.08781 0.00020 -0.00036 0.00004 -0.00032 2.08748 A25 2.18748 0.00019 0.00027 -0.00001 0.00025 2.18773 A26 2.00154 -0.00039 -0.00013 -0.00001 -0.00013 2.00140 A27 1.91517 0.00110 0.00043 0.00000 0.00044 1.91561 A28 1.97010 -0.00071 0.00003 -0.00002 0.00002 1.97012 A29 1.99166 -0.00007 0.00038 -0.00008 0.00030 1.99196 A30 1.91694 0.00098 -0.00031 -0.00017 -0.00048 1.91645 A31 1.95981 -0.00080 -0.00031 -0.00007 -0.00038 1.95943 A32 2.00895 -0.00088 -0.00015 0.00005 -0.00010 2.00885 A33 2.18761 0.00044 0.00015 -0.00003 0.00011 2.18773 A34 2.08662 0.00044 0.00000 -0.00002 -0.00001 2.08661 A35 1.89921 0.00266 0.00008 0.00008 0.00016 1.89936 A36 1.91499 -0.00129 0.00037 -0.00022 0.00015 1.91514 A37 1.93400 -0.00126 0.00007 0.00009 0.00016 1.93416 A38 1.87031 -0.00085 -0.00154 0.00008 -0.00146 1.86885 A39 1.92003 -0.00070 0.00043 -0.00012 0.00032 1.92034 A40 1.92407 0.00146 0.00053 0.00009 0.00062 1.92468 A41 1.72795 -0.00547 -0.00001 0.00049 0.00049 1.72844 A42 1.08296 -0.00561 -0.00007 -0.00007 -0.00013 1.08283 A43 1.71497 -0.00062 -0.00110 -0.00035 -0.00146 1.71352 A44 2.64112 0.00133 0.00091 0.00056 0.00148 2.64260 A45 1.93524 -0.00068 0.00003 -0.00007 -0.00004 1.93520 A46 1.90419 0.00457 -0.00035 -0.00007 -0.00042 1.90378 A47 1.90274 -0.00046 -0.00092 0.00009 -0.00083 1.90191 A48 1.92230 -0.00054 0.00027 -0.00016 0.00012 1.92242 A49 1.92214 -0.00087 0.00007 0.00012 0.00019 1.92234 A50 1.87609 -0.00200 0.00090 0.00008 0.00099 1.87708 D1 -0.01074 0.00139 0.00015 -0.00027 -0.00012 -0.01086 D2 2.13094 0.00127 -0.00005 -0.00038 -0.00043 2.13051 D3 3.14130 -0.00172 0.00029 0.00008 0.00037 -3.14151 D4 -1.00020 -0.00184 0.00009 -0.00003 0.00006 -1.00014 D5 1.57104 0.00048 0.00021 0.00010 0.00031 1.57136 D6 -2.57046 0.00035 0.00002 -0.00001 0.00001 -2.57046 D7 1.61094 0.00063 0.00082 0.00029 0.00111 1.61205 D8 -2.53056 0.00050 0.00063 0.00018 0.00080 -2.52976 D9 0.01323 -0.00291 -0.00001 0.00045 0.00044 0.01367 D10 -3.13678 -0.00042 -0.00013 0.00017 0.00004 -3.13674 D11 -1.06990 0.00388 0.00016 0.00040 0.00055 -1.06935 D12 -1.44731 0.00233 0.00010 0.00032 0.00041 -1.44690 D13 0.55776 -0.00114 -0.00024 -0.00004 -0.00028 0.55749 D14 -1.35007 -0.00087 -0.00084 -0.00015 -0.00098 -1.35105 D15 1.92912 -0.00302 -0.00200 -0.00084 -0.00284 1.92628 D16 2.44112 -0.00164 -0.00021 -0.00023 -0.00044 2.44069 D17 0.53329 -0.00137 -0.00081 -0.00034 -0.00114 0.53215 D18 -2.47071 -0.00351 -0.00197 -0.00103 -0.00300 -2.47370 D19 -1.70286 0.00066 0.00010 -0.00005 0.00005 -1.70281 D20 2.67250 0.00093 -0.00050 -0.00016 -0.00065 2.67184 D21 -0.33150 -0.00122 -0.00166 -0.00085 -0.00251 -0.33401 D22 0.00431 0.00051 -0.00021 0.00000 -0.00021 0.00410 D23 2.13592 -0.00026 0.00014 0.00018 0.00032 2.13624 D24 -2.10939 0.00045 0.00003 0.00021 0.00024 -2.10915 D25 0.02222 -0.00032 0.00038 0.00039 0.00077 0.02299 D26 0.00328 -0.00229 0.00022 0.00027 0.00049 0.00377 D27 3.13659 0.00037 0.00113 0.00036 0.00149 3.13808 D28 -1.60970 -0.00234 0.00058 0.00019 0.00078 -1.60892 D29 -2.15532 -0.00107 -0.00005 0.00012 0.00007 -2.15526 D30 0.97799 0.00159 0.00085 0.00021 0.00106 0.97905 D31 2.51488 -0.00112 0.00031 0.00004 0.00035 2.51523 D32 -0.01025 0.00326 -0.00013 -0.00045 -0.00059 -0.01084 D33 3.13800 0.00112 -0.00086 -0.00052 -0.00138 3.13661 D34 1.44061 -0.00140 0.00024 -0.00044 -0.00020 1.44042 D35 0.10754 0.00099 -0.00064 -0.00024 -0.00088 0.10665 D36 -1.81590 -0.00027 -0.00082 -0.00015 -0.00097 -1.81688 D37 2.43760 0.00003 -0.00066 -0.00019 -0.00085 2.43675 D38 3.09876 -0.00053 -0.00009 0.00006 -0.00003 3.09873 D39 -0.94570 -0.00086 0.00023 0.00004 0.00027 -0.94543 D40 -0.04279 -0.00006 0.00015 -0.00003 0.00013 -0.04267 D41 2.19594 -0.00039 0.00047 -0.00005 0.00042 2.19636 D42 -0.00416 0.00001 0.00016 0.00006 0.00023 -0.00393 D43 3.14071 0.00057 0.00029 -0.00008 0.00021 3.14093 D44 3.13739 -0.00049 -0.00010 0.00016 0.00006 3.13745 D45 -0.00092 0.00007 0.00004 0.00001 0.00005 -0.00087 D46 -1.19881 0.00008 -0.00203 -0.00031 -0.00233 -1.20114 D47 3.04313 0.00029 -0.00043 -0.00032 -0.00075 3.04238 D48 0.91443 0.00015 -0.00139 -0.00035 -0.00174 0.91269 D49 1.05717 -0.00009 -0.00181 -0.00033 -0.00214 1.05503 D50 -0.98408 0.00012 -0.00021 -0.00034 -0.00056 -0.98463 D51 -3.11278 -0.00003 -0.00118 -0.00037 -0.00154 -3.11432 D52 -3.12087 0.00071 -0.00030 -0.00016 -0.00047 -3.12134 D53 0.01764 0.00019 -0.00043 -0.00003 -0.00046 0.01719 D54 0.94404 0.00102 0.00007 0.00014 0.00021 0.94425 D55 -2.20062 0.00050 -0.00005 0.00027 0.00022 -2.20040 D56 -2.43494 0.00123 0.00004 -0.00002 0.00003 -2.43492 D57 -0.89249 -0.00138 -0.00132 -0.00043 -0.00175 -0.89424 D58 1.22763 0.00052 -0.00119 -0.00072 -0.00190 1.22573 D59 -3.01145 0.00044 -0.00082 -0.00060 -0.00142 -3.01287 D60 1.61225 0.00114 0.00003 0.00028 0.00031 1.61256 D61 -3.12848 -0.00146 -0.00134 -0.00013 -0.00147 -3.12995 D62 -1.00836 0.00044 -0.00120 -0.00041 -0.00162 -1.00998 D63 1.03574 0.00036 -0.00084 -0.00030 -0.00114 1.03461 D64 -0.64333 0.00375 0.00030 0.00019 0.00049 -0.64284 D65 -2.70262 0.00175 0.00089 0.00017 0.00105 -2.70156 D66 1.49129 0.00228 0.00099 0.00022 0.00120 1.49250 D67 1.08835 -0.00558 0.00133 0.00035 0.00168 1.09003 D68 -0.01396 0.00063 0.00180 0.00054 0.00234 -0.01162 D69 -2.12340 -0.00430 0.00204 0.00077 0.00281 -2.12059 D70 2.09355 -0.00097 0.00071 0.00069 0.00141 2.09496 D71 -3.09394 -0.00352 0.00176 0.00043 0.00219 -3.09175 D72 2.08693 0.00268 0.00223 0.00062 0.00285 2.08978 D73 -0.02251 -0.00225 0.00246 0.00085 0.00332 -0.01919 D74 -2.08874 0.00109 0.00114 0.00077 0.00191 -2.08683 D75 -1.03503 -0.00410 0.00046 0.00051 0.00097 -1.03407 D76 -2.13734 0.00210 0.00093 0.00070 0.00163 -2.13572 D77 2.03640 -0.00283 0.00116 0.00093 0.00209 2.03849 D78 -0.02983 0.00051 -0.00016 0.00085 0.00069 -0.02914 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004789 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-1.531011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852356 -0.883346 -0.923458 2 6 0 -1.554436 -0.221508 -0.541268 3 6 0 -1.548975 -0.244016 0.983808 4 6 0 -2.837049 -0.920094 1.361430 5 8 0 -3.559913 -1.282544 0.217079 6 1 0 -0.686231 -0.751694 -0.996120 7 1 0 -0.669865 -0.764694 1.424230 8 8 0 -3.354455 -1.210364 2.427525 9 8 0 -3.382331 -1.138517 -1.992373 10 6 0 -0.300583 1.923607 0.919139 11 6 0 -1.517507 1.337921 1.547351 12 6 0 -1.514995 1.341065 -1.061125 13 6 0 -0.299995 1.927927 -0.426155 14 1 0 -1.488703 1.334288 -2.173884 15 1 0 0.504898 2.316617 -1.057739 16 1 0 0.504154 2.307558 1.553959 17 1 0 -1.493049 1.298330 2.657742 18 6 0 -2.758833 2.030982 1.007647 19 1 0 -2.778357 3.085600 1.387505 20 1 0 -3.677534 1.522297 1.400848 21 6 0 -2.763150 2.024980 -0.517272 22 1 0 -2.804984 3.074108 -0.907032 23 1 0 -3.670261 1.485784 -0.899006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506218 0.000000 3 C 2.396917 1.525253 0.000000 4 C 2.285234 2.398620 1.502936 0.000000 5 O 1.400292 2.392242 2.389620 1.401228 0.000000 6 H 2.171338 1.114346 2.218599 3.195688 3.164127 7 H 3.207644 2.222768 1.112614 2.173656 3.174548 8 O 3.404134 3.609936 2.505575 1.220051 2.221147 9 O 1.220068 2.507551 3.608183 3.404854 2.221250 10 C 4.217308 2.882092 2.502250 3.836133 4.625529 11 C 3.580607 2.606820 1.679612 2.621906 3.578810 12 C 2.599133 1.647253 2.587545 3.567834 3.563540 13 C 3.829505 2.491374 2.874941 4.212283 4.620383 14 H 2.888081 2.256159 3.530679 4.404398 4.105413 15 H 4.639930 3.309030 3.865637 5.243786 5.576899 16 H 5.252201 3.876073 3.324295 4.649564 5.585044 17 H 4.408221 3.542222 2.276842 2.899684 4.109704 18 C 3.497317 2.987210 2.576808 2.973236 3.499455 19 H 4.593316 4.019342 3.572211 4.006209 4.589270 20 H 3.445350 3.364553 2.797239 2.583262 3.046682 21 C 2.937908 2.551132 2.979229 3.494058 3.480490 22 H 3.957772 3.543831 4.020296 4.593539 4.562231 23 H 2.506460 2.742178 3.322206 3.404711 2.986881 6 7 8 9 10 6 H 0.000000 7 H 2.420439 0.000000 8 O 4.364761 2.900387 0.000000 9 O 2.900192 4.378400 4.420569 0.000000 10 C 3.312729 2.760154 4.628514 5.229787 0.000000 11 C 3.395107 2.270384 3.262337 4.705311 1.489491 12 C 2.251825 3.365331 4.697242 3.240755 2.394910 13 C 2.766659 3.287999 5.227053 4.621354 1.345301 14 H 2.526343 4.245308 5.579359 3.119862 3.365370 15 H 3.291978 4.127313 6.283412 5.284131 2.170553 16 H 4.156794 3.291486 5.294125 6.289409 1.094539 17 H 4.266644 2.540718 3.132312 5.579532 2.199019 18 C 4.006750 3.514702 3.588474 4.408469 2.462184 19 H 4.978301 4.389971 4.457447 5.443484 2.776500 20 H 4.456948 3.778484 2.936985 4.322155 3.434660 21 C 3.500401 3.991684 4.414625 3.544999 2.852680 22 H 4.374221 4.972918 5.456912 4.388337 3.306142 23 H 3.730975 4.411853 4.293571 2.857500 3.853838 11 12 13 14 15 11 C 0.000000 12 C 2.608479 0.000000 13 C 2.392733 1.491247 0.000000 14 H 3.721348 1.113090 2.195448 0.000000 15 H 3.440125 2.243141 1.094454 2.487006 0.000000 16 H 2.242176 3.442344 2.170628 4.337689 2.611713 17 H 1.111366 3.719177 3.366035 4.831761 4.339757 18 C 1.520691 2.510565 2.848209 3.495820 3.872899 19 H 2.160942 3.261176 3.282049 4.172983 4.165370 20 H 2.172826 3.281879 3.861379 4.195836 4.916130 21 C 2.507257 1.523616 2.466749 2.201280 3.325251 22 H 3.270464 2.165930 2.796416 2.522793 3.398797 23 H 3.262035 2.166195 3.431876 2.531297 4.259981 16 17 18 19 20 16 H 0.000000 17 H 2.495135 0.000000 18 C 3.319944 2.204949 0.000000 19 H 3.377563 2.541624 1.121111 0.000000 20 H 4.257534 2.530202 1.121330 1.803501 0.000000 21 C 3.878803 3.495981 1.524937 2.180211 2.183569 22 H 4.194575 4.193110 2.180880 2.294719 2.914751 23 H 4.911017 4.174427 2.182492 2.929682 2.300155 21 22 23 21 C 0.000000 22 H 1.119970 0.000000 23 H 1.122188 1.808741 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 -1.422217 1.139077 -0.204607 2 6 0 -0.130212 0.760191 -0.879781 3 6 0 -0.131611 -0.765060 -0.878258 4 6 0 -1.422686 -1.146151 -0.209893 5 8 0 -2.145686 -0.003660 0.158110 6 1 0 -0.067710 1.202982 -1.900466 7 1 0 -0.046926 -1.217351 -1.891259 8 8 0 -1.948273 -2.213804 0.059178 9 8 0 -1.945747 2.206755 0.068424 10 6 0 2.358706 -0.674939 -0.651431 11 6 0 1.184777 -1.305624 0.013934 12 6 0 1.165099 1.302576 -0.018717 13 6 0 2.350355 0.670255 -0.666138 14 1 0 1.164593 2.414975 -0.057938 15 1 0 3.125917 1.303467 -1.108153 16 1 0 3.141808 -1.308049 -1.080313 17 1 0 1.176587 -2.416581 -0.015062 18 6 0 1.031490 -0.749765 1.421068 19 1 0 1.885787 -1.114103 2.049020 20 1 0 0.090126 -1.145812 1.884061 21 6 0 1.010245 0.774907 1.402195 22 1 0 1.840215 1.180125 2.035663 23 1 0 0.043576 1.153202 1.828517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826161 0.8910523 0.6698309 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 473.6317625364 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) = -0.145177483188 A.U. after 10 cycles Convg = 0.4058D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398117 -0.000303199 -0.000085438 2 6 0.001187538 0.045500599 -0.015219706 3 6 0.001007039 0.052235009 0.018648864 4 6 -0.000199620 0.000532065 -0.000018305 5 8 -0.000003897 0.000072661 0.000093021 6 1 -0.000027291 -0.000005256 0.000016206 7 1 -0.000022836 0.000026912 -0.000009050 8 8 -0.000007044 -0.000046532 -0.000002518 9 8 -0.000044665 -0.000028962 0.000040971 10 6 -0.000015225 -0.000024906 -0.000027039 11 6 -0.000999487 -0.052257555 -0.018620108 12 6 -0.001269124 -0.045494826 0.015301347 13 6 -0.000031681 -0.000041248 0.000064460 14 1 0.000052165 -0.000024908 -0.000023509 15 1 0.000010731 0.000014049 -0.000000813 16 1 0.000022551 0.000016495 -0.000026917 17 1 -0.000004654 -0.000048866 -0.000003201 18 6 -0.000182210 0.000294101 0.000229921 19 1 0.000085644 -0.000029496 -0.000112758 20 1 0.000293706 -0.000678860 -0.000073106 21 6 0.000051987 -0.000496649 -0.000238452 22 1 -0.000052269 0.000047005 0.000010741 23 1 -0.000249477 0.000742366 0.000055387 ------------------------------------------------------------------- Cartesian Forces: Max 0.052257555 RMS 0.012491748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048189439 RMS 0.005469132 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.16D-06 DEPred=-1.53D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D+00 3.7939D-02 Trust test= 1.41D+00 RLast= 1.26D-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 1 ITU= 0 0 1 0 Eigenvalues --- 0.00539 0.00804 0.01281 0.01927 0.02155 Eigenvalues --- 0.02425 0.02508 0.02785 0.02946 0.03165 Eigenvalues --- 0.03321 0.03951 0.04199 0.04417 0.04847 Eigenvalues --- 0.05421 0.06073 0.06789 0.06971 0.07713 Eigenvalues --- 0.08335 0.09024 0.10198 0.10870 0.11056 Eigenvalues --- 0.11240 0.11969 0.13726 0.15660 0.15955 Eigenvalues --- 0.16152 0.17636 0.18283 0.19451 0.20468 Eigenvalues --- 0.24080 0.25475 0.26327 0.29166 0.29791 Eigenvalues --- 0.30704 0.31310 0.31891 0.32643 0.33708 Eigenvalues --- 0.33823 0.33871 0.34236 0.35032 0.36016 Eigenvalues --- 0.39547 0.41246 0.44718 0.49617 0.51120 Eigenvalues --- 0.53495 0.58635 0.64993 0.82986 0.97000 Eigenvalues --- 1.272531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.48753023D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27388 -0.96154 -0.71872 0.31500 0.09138 Iteration 1 RMS(Cart)= 0.00137694 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84634 0.00339 0.00011 0.00000 0.00011 2.84645 R2 2.64617 -0.00077 -0.00006 0.00000 -0.00006 2.64611 R3 2.30559 -0.00001 0.00003 0.00003 0.00007 2.30566 R4 5.55184 -0.00935 0.00060 0.00026 0.00087 5.55271 R5 4.73652 0.00036 0.00193 0.00128 0.00321 4.73974 R6 2.88231 0.00120 -0.00010 0.00004 -0.00006 2.88225 R7 2.10581 -0.00003 0.00012 0.00000 0.00012 2.10593 R8 3.11286 -0.04136 0.00000 0.00000 0.00000 3.11286 R9 2.84014 0.00210 0.00007 -0.00004 0.00003 2.84017 R10 2.10254 -0.00003 -0.00002 -0.00001 -0.00003 2.10251 R11 3.17401 -0.04819 0.00000 0.00000 0.00000 3.17401 R12 2.64794 0.00141 0.00009 -0.00003 0.00005 2.64799 R13 2.30556 0.00001 0.00004 0.00000 0.00004 2.30560 R14 4.88166 -0.00534 -0.00460 -0.00206 -0.00666 4.87500 R15 2.81473 -0.00009 0.00002 -0.00001 0.00000 2.81473 R16 2.54225 -0.00087 0.00007 0.00006 0.00014 2.54239 R17 2.06838 0.00001 -0.00003 0.00002 -0.00001 2.06837 R18 2.10018 0.00000 0.00006 -0.00003 0.00003 2.10021 R19 2.87369 0.00251 -0.00009 -0.00002 -0.00011 2.87358 R20 2.81805 -0.00063 0.00005 0.00000 0.00005 2.81810 R21 2.10344 0.00002 -0.00011 0.00003 -0.00008 2.10335 R22 2.87922 0.00211 0.00042 -0.00001 0.00041 2.87962 R23 2.06822 0.00001 -0.00005 0.00002 -0.00003 2.06819 R24 2.11859 -0.00007 0.00030 -0.00004 0.00026 2.11885 R25 2.11901 -0.00033 0.00010 0.00009 0.00019 2.11920 R26 2.88171 -0.00074 -0.00036 0.00008 -0.00028 2.88143 R27 2.11644 0.00004 -0.00002 0.00003 0.00000 2.11644 R28 2.12063 0.00179 -0.00008 -0.00003 -0.00012 2.12051 A1 1.93265 0.00034 0.00011 0.00000 0.00011 1.93276 A2 2.33024 -0.00053 -0.00016 0.00007 -0.00009 2.33014 A3 1.05155 -0.00680 0.00005 -0.00006 0.00000 1.05155 A4 1.43376 -0.00530 -0.00004 -0.00006 -0.00010 1.43366 A5 2.02026 0.00022 0.00004 -0.00007 -0.00003 2.02023 A6 1.75681 0.00151 0.00040 0.00015 0.00055 1.75736 A7 1.66758 0.00115 0.00128 0.00033 0.00161 1.66919 A8 1.91916 0.00264 0.00029 -0.00012 0.00016 1.91932 A9 1.63533 0.00190 -0.00023 -0.00028 -0.00051 1.63482 A10 1.82380 0.00043 -0.00009 0.00001 -0.00008 1.82372 A11 1.93771 -0.00005 -0.00031 0.00001 -0.00030 1.93741 A12 1.98048 -0.00031 -0.00001 -0.00002 -0.00003 1.98046 A13 1.82843 -0.00163 0.00006 -0.00004 0.00002 1.82845 A14 1.98836 -0.00034 0.00020 -0.00005 0.00015 1.98851 A15 1.94679 0.00044 0.00049 0.00001 0.00050 1.94730 A16 1.93188 0.00171 -0.00001 0.00006 0.00005 1.93193 A17 2.33233 -0.00093 -0.00006 -0.00002 -0.00007 2.33226 A18 1.42768 -0.00513 0.00071 0.00018 0.00089 1.42857 A19 2.01895 -0.00076 0.00007 -0.00004 0.00003 2.01898 A20 1.66009 0.00202 -0.00066 -0.00027 -0.00093 1.65916 A21 1.64449 0.00149 -0.00111 0.00007 -0.00104 1.64345 A22 1.90792 -0.00080 -0.00009 -0.00002 -0.00011 1.90781 A23 2.00797 -0.00039 0.00003 0.00001 0.00004 2.00801 A24 2.08748 0.00024 -0.00037 0.00005 -0.00031 2.08717 A25 2.18773 0.00016 0.00034 -0.00006 0.00028 2.18801 A26 2.00140 -0.00038 -0.00016 0.00002 -0.00014 2.00126 A27 1.91561 0.00110 0.00050 0.00024 0.00074 1.91634 A28 1.97012 -0.00071 0.00005 -0.00003 0.00003 1.97015 A29 1.99196 -0.00009 0.00039 -0.00003 0.00036 1.99232 A30 1.91645 0.00101 -0.00040 -0.00003 -0.00043 1.91602 A31 1.95943 -0.00078 -0.00028 0.00008 -0.00019 1.95924 A32 2.00885 -0.00086 -0.00010 -0.00005 -0.00015 2.00870 A33 2.18773 0.00042 0.00015 0.00001 0.00015 2.18788 A34 2.08661 0.00044 -0.00004 0.00004 0.00000 2.08660 A35 1.89936 0.00267 0.00030 0.00003 0.00032 1.89968 A36 1.91514 -0.00128 -0.00011 -0.00014 -0.00025 1.91490 A37 1.93416 -0.00126 0.00019 -0.00005 0.00014 1.93430 A38 1.86885 -0.00079 -0.00176 0.00036 -0.00140 1.86745 A39 1.92034 -0.00072 0.00028 -0.00004 0.00024 1.92059 A40 1.92468 0.00142 0.00103 -0.00014 0.00089 1.92557 A41 1.72844 -0.00545 0.00069 0.00064 0.00134 1.72978 A42 1.08283 -0.00563 -0.00004 -0.00002 -0.00005 1.08277 A43 1.71352 -0.00061 -0.00156 -0.00041 -0.00197 1.71155 A44 2.64260 0.00131 0.00176 0.00061 0.00236 2.64496 A45 1.93520 -0.00070 -0.00012 0.00002 -0.00010 1.93510 A46 1.90378 0.00460 -0.00069 0.00009 -0.00060 1.90318 A47 1.90191 -0.00042 -0.00048 0.00020 -0.00028 1.90163 A48 1.92242 -0.00054 0.00000 -0.00018 -0.00019 1.92224 A49 1.92234 -0.00088 0.00034 -0.00006 0.00029 1.92263 A50 1.87708 -0.00203 0.00096 -0.00006 0.00090 1.87798 D1 -0.01086 0.00139 -0.00023 -0.00004 -0.00027 -0.01113 D2 2.13051 0.00127 -0.00046 -0.00005 -0.00051 2.13000 D3 -3.14151 -0.00172 0.00079 -0.00016 0.00063 -3.14088 D4 -1.00014 -0.00184 0.00056 -0.00017 0.00038 -0.99975 D5 1.57136 0.00049 0.00021 0.00012 0.00033 1.57169 D6 -2.57046 0.00037 -0.00002 0.00011 0.00009 -2.57037 D7 1.61205 0.00062 0.00112 0.00030 0.00141 1.61347 D8 -2.52976 0.00049 0.00088 0.00029 0.00117 -2.52859 D9 0.01367 -0.00291 0.00040 0.00012 0.00052 0.01419 D10 -3.13674 -0.00041 -0.00042 0.00022 -0.00020 -3.13694 D11 -1.06935 0.00387 0.00021 0.00014 0.00034 -1.06901 D12 -1.44690 0.00232 -0.00004 0.00007 0.00003 -1.44687 D13 0.55749 -0.00113 -0.00037 -0.00008 -0.00045 0.55704 D14 -1.35105 -0.00084 -0.00104 -0.00031 -0.00135 -1.35240 D15 1.92628 -0.00299 -0.00363 -0.00048 -0.00411 1.92217 D16 2.44069 -0.00164 -0.00046 -0.00016 -0.00062 2.44007 D17 0.53215 -0.00135 -0.00113 -0.00039 -0.00152 0.53063 D18 -2.47370 -0.00351 -0.00372 -0.00056 -0.00428 -2.47798 D19 -1.70281 0.00064 -0.00006 -0.00021 -0.00027 -1.70308 D20 2.67184 0.00094 -0.00073 -0.00044 -0.00117 2.67067 D21 -0.33401 -0.00122 -0.00332 -0.00061 -0.00393 -0.33794 D22 0.00410 0.00051 -0.00002 -0.00005 -0.00007 0.00402 D23 2.13624 -0.00027 0.00076 -0.00010 0.00066 2.13690 D24 -2.10915 0.00045 0.00043 -0.00006 0.00036 -2.10879 D25 0.02299 -0.00033 0.00120 -0.00011 0.00109 0.02408 D26 0.00377 -0.00228 0.00026 0.00013 0.00039 0.00416 D27 3.13808 0.00035 0.00155 0.00009 0.00164 3.13972 D28 -1.60892 -0.00233 0.00070 0.00036 0.00107 -1.60786 D29 -2.15526 -0.00106 -0.00032 0.00021 -0.00011 -2.15536 D30 0.97905 0.00157 0.00098 0.00017 0.00115 0.98020 D31 2.51523 -0.00110 0.00013 0.00044 0.00057 2.51580 D32 -0.01084 0.00325 -0.00041 -0.00016 -0.00057 -0.01141 D33 3.13661 0.00114 -0.00145 -0.00013 -0.00158 3.13503 D34 1.44042 -0.00142 0.00011 -0.00007 0.00004 1.44046 D35 0.10665 0.00100 -0.00055 -0.00053 -0.00108 0.10557 D36 -1.81688 -0.00026 -0.00065 -0.00063 -0.00128 -1.81816 D37 2.43675 0.00005 -0.00049 -0.00056 -0.00105 2.43571 D38 3.09873 -0.00054 -0.00020 -0.00013 -0.00032 3.09841 D39 -0.94543 -0.00087 0.00018 0.00005 0.00024 -0.94519 D40 -0.04267 -0.00006 0.00017 -0.00007 0.00011 -0.04256 D41 2.19636 -0.00039 0.00055 0.00011 0.00067 2.19702 D42 -0.00393 0.00004 0.00044 0.00013 0.00057 -0.00336 D43 3.14093 0.00059 0.00047 -0.00001 0.00046 3.14139 D44 3.13745 -0.00048 0.00004 0.00007 0.00011 3.13757 D45 -0.00087 0.00007 0.00008 -0.00007 0.00001 -0.00087 D46 -1.20114 0.00010 -0.00253 -0.00048 -0.00301 -1.20415 D47 3.04238 0.00024 -0.00052 -0.00085 -0.00137 3.04101 D48 0.91269 0.00015 -0.00187 -0.00054 -0.00241 0.91028 D49 1.05503 -0.00006 -0.00228 -0.00028 -0.00256 1.05247 D50 -0.98463 0.00008 -0.00027 -0.00065 -0.00092 -0.98556 D51 -3.11432 -0.00001 -0.00162 -0.00035 -0.00197 -3.11629 D52 -3.12134 0.00073 -0.00030 0.00003 -0.00027 -3.12161 D53 0.01719 0.00022 -0.00033 0.00016 -0.00017 0.01702 D54 0.94425 0.00101 0.00010 -0.00003 0.00007 0.94432 D55 -2.20040 0.00050 0.00007 0.00010 0.00017 -2.20024 D56 -2.43492 0.00122 -0.00004 0.00004 0.00001 -2.43491 D57 -0.89424 -0.00136 -0.00186 -0.00047 -0.00233 -0.89656 D58 1.22573 0.00054 -0.00239 -0.00062 -0.00302 1.22271 D59 -3.01287 0.00045 -0.00190 -0.00054 -0.00244 -3.01531 D60 1.61256 0.00113 -0.00002 0.00005 0.00002 1.61258 D61 -3.12995 -0.00145 -0.00185 -0.00046 -0.00231 -3.13226 D62 -1.00998 0.00045 -0.00238 -0.00062 -0.00300 -1.01298 D63 1.03461 0.00037 -0.00189 -0.00054 -0.00242 1.03218 D64 -0.64284 0.00377 0.00018 0.00054 0.00072 -0.64212 D65 -2.70156 0.00173 0.00089 0.00038 0.00126 -2.70030 D66 1.49250 0.00227 0.00102 0.00029 0.00131 1.49380 D67 1.09003 -0.00560 0.00195 0.00053 0.00249 1.09252 D68 -0.01162 0.00061 0.00255 0.00070 0.00324 -0.00837 D69 -2.12059 -0.00433 0.00349 0.00070 0.00419 -2.11640 D70 2.09496 -0.00095 0.00210 0.00092 0.00302 2.09798 D71 -3.09175 -0.00356 0.00263 0.00050 0.00313 -3.08862 D72 2.08978 0.00266 0.00322 0.00067 0.00389 2.09367 D73 -0.01919 -0.00228 0.00417 0.00067 0.00483 -0.01436 D74 -2.08683 0.00110 0.00277 0.00089 0.00366 -2.08316 D75 -1.03407 -0.00410 0.00127 0.00083 0.00211 -1.03196 D76 -2.13572 0.00212 0.00187 0.00100 0.00286 -2.13285 D77 2.03849 -0.00283 0.00281 0.00100 0.00381 2.04230 D78 -0.02914 0.00056 0.00142 0.00122 0.00264 -0.02650 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007260 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-1.868805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853082 -0.883113 -0.922764 2 6 0 -1.554674 -0.221584 -0.541460 3 6 0 -1.548329 -0.244023 0.983583 4 6 0 -2.836429 -0.919633 1.362025 5 8 0 -3.559941 -1.282377 0.218144 6 1 0 -0.687059 -0.752449 -0.996798 7 1 0 -0.668841 -0.764310 1.423673 8 8 0 -3.353902 -1.208345 2.428535 9 8 0 -3.383501 -1.138678 -1.991404 10 6 0 -0.300686 1.923975 0.919007 11 6 0 -1.517546 1.337959 1.547038 12 6 0 -1.514625 1.340956 -1.061372 13 6 0 -0.299649 1.927893 -0.426361 14 1 0 -1.488592 1.333845 -2.174091 15 1 0 0.505366 2.316323 -1.057919 16 1 0 0.503688 2.308020 1.554224 17 1 0 -1.493126 1.298499 2.657453 18 6 0 -2.759622 2.029403 1.007156 19 1 0 -2.782198 3.083405 1.388951 20 1 0 -3.677655 1.518802 1.399722 21 6 0 -2.762590 2.025783 -0.517627 22 1 0 -2.801714 3.075681 -0.905595 23 1 0 -3.669802 1.488254 -0.901290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506279 0.000000 3 C 2.396868 1.525221 0.000000 4 C 2.285141 2.398629 1.502953 0.000000 5 O 1.400261 2.392357 2.389699 1.401256 0.000000 6 H 2.171223 1.114409 2.218601 3.195588 3.163915 7 H 3.207926 2.222835 1.112599 2.174020 3.174926 8 O 3.404086 3.609956 2.505573 1.220072 2.221208 9 O 1.220103 2.507590 3.608160 3.404814 2.221234 10 C 4.217415 2.882512 2.502199 3.835670 4.625435 11 C 3.580047 2.606794 1.679612 2.621145 3.578197 12 C 2.599454 1.647253 2.587496 3.567952 3.564036 13 C 3.829907 2.491704 2.874780 4.212123 4.620684 14 H 2.888348 2.255928 3.530459 4.404423 4.105836 15 H 4.640456 3.309300 3.865329 5.243580 5.577248 16 H 5.252305 3.876551 3.324053 4.648770 5.584724 17 H 4.407592 3.542243 2.276898 2.898742 4.108878 18 C 3.495150 2.986143 2.576093 2.971304 3.497276 19 H 4.591548 4.019484 3.571909 4.003496 4.586472 20 H 3.441374 3.362169 2.795488 2.579738 3.042464 21 C 2.938367 2.551526 2.979946 3.494856 3.481529 22 H 3.959165 3.543961 4.020001 4.594110 4.564030 23 H 2.508161 2.743499 3.324782 3.408082 2.990250 6 7 8 9 10 6 H 0.000000 7 H 2.420568 0.000000 8 O 4.364951 2.901115 0.000000 9 O 2.899865 4.378617 4.420588 0.000000 10 C 3.314037 2.759910 4.627335 5.230114 0.000000 11 C 3.395676 2.270474 3.260813 4.704901 1.489492 12 C 2.251972 3.364958 4.696948 3.241334 2.394883 13 C 2.767619 3.287383 5.226364 4.622052 1.345375 14 H 2.526083 4.244779 5.579093 3.120485 3.365506 15 H 3.292867 4.126422 6.282722 5.285047 2.170690 16 H 4.158372 3.291061 5.292471 6.289790 1.094536 17 H 4.267280 2.541032 3.130361 5.578999 2.198938 18 C 4.006251 3.514212 3.585596 4.406510 2.462774 19 H 4.979476 4.390034 4.452718 5.441907 2.779034 20 H 4.454835 3.777054 2.932678 4.318387 3.434993 21 C 3.500858 3.992123 4.414646 3.545612 2.852237 22 H 4.374319 4.971939 5.456576 4.390704 3.303142 23 H 3.731839 4.414211 4.296413 2.858512 3.854125 11 12 13 14 15 11 C 0.000000 12 C 2.608414 0.000000 13 C 2.392823 1.491275 0.000000 14 H 3.721244 1.113046 2.195686 0.000000 15 H 3.440229 2.243149 1.094437 2.487362 0.000000 16 H 2.241977 3.442404 2.170844 4.338033 2.612157 17 H 1.111384 3.719130 3.366071 4.831675 4.339807 18 C 1.520632 2.510534 2.848990 3.495661 3.873888 19 H 2.161231 3.262966 3.285364 4.174882 4.169372 20 H 2.172666 3.281358 3.861718 4.195038 4.916677 21 C 2.507206 1.523832 2.466575 2.201300 3.325037 22 H 3.268667 2.165672 2.794175 2.523364 3.396558 23 H 3.263296 2.166128 3.431730 2.530127 4.259373 16 17 18 19 20 16 H 0.000000 17 H 2.494697 0.000000 18 C 3.320558 2.204930 0.000000 19 H 3.380176 2.541003 1.121248 0.000000 20 H 4.257977 2.530334 1.121431 1.802760 0.000000 21 C 3.878247 3.495943 1.524790 2.180364 2.184171 22 H 4.191146 4.191193 2.180616 2.294642 2.916442 23 H 4.911169 4.175952 2.182529 2.928745 2.301228 21 22 23 21 C 0.000000 22 H 1.119972 0.000000 23 H 1.122126 1.809287 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 -1.422083 1.139084 -0.204416 2 6 0 -0.130025 0.760549 -0.879821 3 6 0 -0.131428 -0.764671 -0.878878 4 6 0 -1.422440 -1.146049 -0.210517 5 8 0 -2.145719 -0.003734 0.157589 6 1 0 -0.067996 1.203727 -1.900435 7 1 0 -0.046116 -1.216727 -1.891915 8 8 0 -1.947256 -2.213880 0.059449 9 8 0 -1.945861 2.206698 0.068547 10 6 0 2.358741 -0.675547 -0.650589 11 6 0 1.184171 -1.305573 0.014273 12 6 0 1.165589 1.302563 -0.018978 13 6 0 2.350824 0.669716 -0.665989 14 1 0 1.165086 2.414915 -0.058255 15 1 0 3.126593 1.302579 -1.108097 16 1 0 3.141588 -1.309372 -1.078871 17 1 0 1.175660 -2.416551 -0.014542 18 6 0 1.028975 -0.749401 1.421010 19 1 0 1.880731 -1.115945 2.051370 20 1 0 0.086160 -1.144462 1.882130 21 6 0 1.011028 0.775168 1.402299 22 1 0 1.843193 1.178326 2.034204 23 1 0 0.045679 1.155805 1.829365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826206 0.8911994 0.6699138 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 473.6408805741 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) = -0.145181233208 A.U. after 10 cycles Convg = 0.4804D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426940 -0.000352415 -0.000185288 2 6 0.001202429 0.045501721 -0.015213607 3 6 0.000967797 0.052199985 0.018673330 4 6 -0.000238777 0.000530370 0.000021281 5 8 0.000024285 0.000105075 0.000129405 6 1 -0.000046602 0.000029769 0.000027467 7 1 -0.000044419 0.000014733 -0.000012492 8 8 0.000026552 -0.000082518 -0.000047059 9 8 -0.000027322 0.000014470 0.000097784 10 6 -0.000066182 -0.000037857 -0.000109777 11 6 -0.000934307 -0.052259688 -0.018624091 12 6 -0.001372869 -0.045477196 0.015360219 13 6 -0.000067966 -0.000084559 0.000157595 14 1 0.000080958 -0.000001243 -0.000044910 15 1 0.000015310 0.000022674 0.000006072 16 1 0.000035937 0.000030090 -0.000053761 17 1 -0.000010977 -0.000049275 -0.000010189 18 6 -0.000238291 0.000475795 0.000432939 19 1 0.000161086 -0.000066235 -0.000180927 20 1 0.000314901 -0.000718950 -0.000176915 21 6 0.000195745 -0.000603405 -0.000295339 22 1 -0.000123190 0.000032414 -0.000014030 23 1 -0.000281038 0.000776246 0.000062293 ------------------------------------------------------------------- Cartesian Forces: Max 0.052259688 RMS 0.012491014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048160809 RMS 0.005468943 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.75D-06 DEPred=-1.87D-06 R= 2.01D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D+00 5.7523D-02 Trust test= 2.01D+00 RLast= 1.92D-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 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00414 0.00685 0.01312 0.01918 0.02117 Eigenvalues --- 0.02433 0.02494 0.02773 0.02909 0.03174 Eigenvalues --- 0.03299 0.03968 0.04138 0.04458 0.04826 Eigenvalues --- 0.05428 0.06043 0.06778 0.07009 0.07653 Eigenvalues --- 0.08349 0.08998 0.10033 0.10756 0.11022 Eigenvalues --- 0.11289 0.11903 0.13797 0.15383 0.15947 Eigenvalues --- 0.16103 0.17757 0.18210 0.19586 0.20359 Eigenvalues --- 0.23139 0.24300 0.25953 0.29186 0.29719 Eigenvalues --- 0.30657 0.31184 0.31994 0.32593 0.33712 Eigenvalues --- 0.33827 0.33872 0.34130 0.35009 0.36094 Eigenvalues --- 0.39628 0.41315 0.44358 0.49407 0.50260 Eigenvalues --- 0.51215 0.58797 0.65136 0.84128 0.98370 Eigenvalues --- 1.287041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.49318243D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.80577 -3.98202 0.16290 1.43607 -0.42273 Iteration 1 RMS(Cart)= 0.00279691 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84645 0.00339 0.00007 -0.00010 -0.00002 2.84643 R2 2.64611 -0.00076 0.00000 0.00003 0.00002 2.64613 R3 2.30566 -0.00008 0.00016 -0.00012 0.00004 2.30570 R4 5.55271 -0.00939 0.00020 0.00142 0.00162 5.55433 R5 4.73974 0.00036 0.00617 0.00284 0.00901 4.74875 R6 2.88225 0.00123 -0.00003 -0.00004 -0.00007 2.88218 R7 2.10593 -0.00006 0.00016 -0.00001 0.00014 2.10607 R8 3.11286 -0.04139 0.00000 0.00000 0.00000 3.11286 R9 2.84017 0.00206 -0.00002 0.00010 0.00008 2.84025 R10 2.10251 -0.00005 -0.00009 0.00000 -0.00009 2.10242 R11 3.17401 -0.04816 0.00000 0.00000 0.00000 3.17401 R12 2.64799 0.00137 -0.00004 0.00006 0.00002 2.64801 R13 2.30560 -0.00003 0.00007 0.00002 0.00009 2.30569 R14 4.87500 -0.00530 -0.01331 -0.00264 -0.01595 4.85905 R15 2.81473 -0.00012 -0.00003 -0.00012 -0.00015 2.81458 R16 2.54239 -0.00098 0.00024 -0.00017 0.00006 2.54245 R17 2.06837 0.00001 0.00002 -0.00003 -0.00002 2.06835 R18 2.10021 -0.00001 0.00001 0.00008 0.00009 2.10030 R19 2.87358 0.00251 -0.00017 0.00004 -0.00013 2.87345 R20 2.81810 -0.00067 0.00006 0.00004 0.00010 2.81820 R21 2.10335 0.00005 -0.00008 0.00000 -0.00008 2.10328 R22 2.87962 0.00202 0.00045 -0.00021 0.00024 2.87987 R23 2.06819 0.00002 -0.00002 -0.00004 -0.00006 2.06813 R24 2.11885 -0.00013 0.00028 -0.00012 0.00016 2.11901 R25 2.11920 -0.00034 0.00037 -0.00025 0.00013 2.11933 R26 2.88143 -0.00071 -0.00031 0.00024 -0.00007 2.88137 R27 2.11644 0.00004 0.00013 0.00000 0.00013 2.11657 R28 2.12051 0.00179 -0.00035 0.00000 -0.00034 2.12017 A1 1.93276 0.00032 0.00015 0.00004 0.00019 1.93295 A2 2.33014 -0.00051 0.00012 -0.00012 0.00000 2.33014 A3 1.05155 -0.00681 0.00030 -0.00030 0.00000 1.05155 A4 1.43366 -0.00530 0.00028 -0.00038 -0.00009 1.43357 A5 2.02023 0.00022 -0.00028 0.00008 -0.00020 2.02003 A6 1.75736 0.00151 0.00080 0.00047 0.00127 1.75863 A7 1.66919 0.00114 0.00249 0.00077 0.00326 1.67244 A8 1.91932 0.00263 0.00023 -0.00028 -0.00005 1.91927 A9 1.63482 0.00189 -0.00105 -0.00039 -0.00144 1.63338 A10 1.82372 0.00042 -0.00011 -0.00004 -0.00015 1.82357 A11 1.93741 -0.00004 -0.00037 -0.00013 -0.00050 1.93691 A12 1.98046 -0.00030 -0.00004 -0.00007 -0.00011 1.98034 A13 1.82845 -0.00162 0.00000 0.00011 0.00011 1.82856 A14 1.98851 -0.00034 0.00023 0.00012 0.00035 1.98886 A15 1.94730 0.00042 0.00086 0.00004 0.00091 1.94820 A16 1.93193 0.00170 0.00013 -0.00016 -0.00003 1.93190 A17 2.33226 -0.00093 -0.00011 0.00005 -0.00006 2.33220 A18 1.42857 -0.00516 0.00160 -0.00014 0.00145 1.43002 A19 2.01898 -0.00076 -0.00001 0.00011 0.00010 2.01908 A20 1.65916 0.00202 -0.00191 0.00008 -0.00183 1.65733 A21 1.64345 0.00154 -0.00145 0.00040 -0.00105 1.64241 A22 1.90781 -0.00078 -0.00018 0.00005 -0.00013 1.90767 A23 2.00801 -0.00038 0.00000 0.00006 0.00006 2.00807 A24 2.08717 0.00026 -0.00034 0.00003 -0.00031 2.08686 A25 2.18801 0.00012 0.00033 -0.00009 0.00024 2.18825 A26 2.00126 -0.00035 -0.00008 -0.00004 -0.00012 2.00114 A27 1.91634 0.00107 0.00147 -0.00022 0.00124 1.91759 A28 1.97015 -0.00071 0.00010 0.00004 0.00014 1.97029 A29 1.99232 -0.00010 0.00031 0.00001 0.00032 1.99264 A30 1.91602 0.00101 -0.00070 -0.00030 -0.00100 1.91502 A31 1.95924 -0.00077 -0.00022 0.00008 -0.00015 1.95909 A32 2.00870 -0.00084 -0.00024 0.00011 -0.00014 2.00856 A33 2.18788 0.00040 0.00023 -0.00009 0.00014 2.18802 A34 2.08660 0.00044 0.00001 -0.00002 0.00000 2.08660 A35 1.89968 0.00267 0.00059 0.00012 0.00071 1.90039 A36 1.91490 -0.00127 -0.00084 -0.00039 -0.00124 1.91366 A37 1.93430 -0.00126 0.00008 0.00023 0.00030 1.93459 A38 1.86745 -0.00073 -0.00143 0.00045 -0.00099 1.86646 A39 1.92059 -0.00074 0.00017 0.00003 0.00020 1.92078 A40 1.92557 0.00137 0.00137 -0.00042 0.00097 1.92654 A41 1.72978 -0.00542 0.00303 0.00128 0.00432 1.73409 A42 1.08277 -0.00564 0.00003 -0.00029 -0.00025 1.08252 A43 1.71155 -0.00059 -0.00321 -0.00071 -0.00392 1.70763 A44 2.64496 0.00127 0.00433 0.00068 0.00501 2.64997 A45 1.93510 -0.00072 -0.00011 -0.00021 -0.00032 1.93478 A46 1.90318 0.00461 -0.00099 0.00018 -0.00079 1.90238 A47 1.90163 -0.00039 0.00044 0.00003 0.00047 1.90210 A48 1.92224 -0.00053 -0.00077 0.00008 -0.00070 1.92154 A49 1.92263 -0.00089 0.00047 0.00011 0.00059 1.92322 A50 1.87798 -0.00206 0.00099 -0.00020 0.00078 1.87876 D1 -0.01113 0.00140 -0.00058 -0.00007 -0.00065 -0.01178 D2 2.13000 0.00128 -0.00090 -0.00026 -0.00115 2.12884 D3 -3.14088 -0.00174 0.00098 -0.00027 0.00071 -3.14017 D4 -0.99975 -0.00186 0.00066 -0.00046 0.00020 -0.99955 D5 1.57169 0.00051 0.00042 0.00037 0.00078 1.57247 D6 -2.57037 0.00039 0.00010 0.00018 0.00028 -2.57009 D7 1.61347 0.00061 0.00219 0.00061 0.00280 1.61627 D8 -2.52859 0.00049 0.00187 0.00043 0.00229 -2.52629 D9 0.01419 -0.00292 0.00079 0.00047 0.00126 0.01545 D10 -3.13694 -0.00040 -0.00046 0.00063 0.00017 -3.13677 D11 -1.06901 0.00386 0.00021 0.00064 0.00084 -1.06816 D12 -1.44687 0.00232 -0.00045 0.00058 0.00014 -1.44673 D13 0.55704 -0.00109 -0.00074 0.00001 -0.00072 0.55631 D14 -1.35240 -0.00079 -0.00226 -0.00013 -0.00238 -1.35478 D15 1.92217 -0.00296 -0.00697 -0.00076 -0.00774 1.91443 D16 2.44007 -0.00164 -0.00099 -0.00021 -0.00119 2.43887 D17 0.53063 -0.00133 -0.00251 -0.00035 -0.00285 0.52778 D18 -2.47798 -0.00350 -0.00723 -0.00098 -0.00821 -2.48620 D19 -1.70308 0.00065 -0.00077 0.00002 -0.00074 -1.70382 D20 2.67067 0.00095 -0.00229 -0.00012 -0.00240 2.66827 D21 -0.33794 -0.00122 -0.00700 -0.00075 -0.00776 -0.34571 D22 0.00402 0.00051 0.00016 -0.00032 -0.00016 0.00387 D23 2.13690 -0.00029 0.00137 -0.00012 0.00125 2.13815 D24 -2.10879 0.00045 0.00071 -0.00009 0.00062 -2.10817 D25 0.02408 -0.00035 0.00192 0.00011 0.00203 0.02611 D26 0.00416 -0.00229 0.00030 0.00062 0.00092 0.00509 D27 3.13972 0.00033 0.00225 0.00015 0.00240 -3.14106 D28 -1.60786 -0.00232 0.00178 0.00057 0.00235 -1.60551 D29 -2.15536 -0.00106 -0.00048 0.00038 -0.00010 -2.15547 D30 0.98020 0.00156 0.00147 -0.00009 0.00138 0.98157 D31 2.51580 -0.00109 0.00099 0.00033 0.00132 2.51713 D32 -0.01141 0.00326 -0.00068 -0.00069 -0.00137 -0.01277 D33 3.13503 0.00116 -0.00225 -0.00031 -0.00256 3.13248 D34 1.44046 -0.00145 0.00033 -0.00082 -0.00049 1.43996 D35 0.10557 0.00101 -0.00181 -0.00089 -0.00270 0.10287 D36 -1.81816 -0.00025 -0.00224 -0.00071 -0.00295 -1.82111 D37 2.43571 0.00006 -0.00179 -0.00089 -0.00268 2.43302 D38 3.09841 -0.00054 -0.00062 0.00000 -0.00062 3.09779 D39 -0.94519 -0.00088 0.00073 -0.00018 0.00055 -0.94464 D40 -0.04256 -0.00005 -0.00019 0.00023 0.00004 -0.04251 D41 2.19702 -0.00039 0.00116 0.00005 0.00122 2.19824 D42 -0.00336 0.00006 0.00053 0.00047 0.00101 -0.00236 D43 3.14139 0.00060 0.00037 0.00040 0.00076 -3.14103 D44 3.13757 -0.00047 0.00007 0.00022 0.00030 3.13787 D45 -0.00087 0.00008 -0.00009 0.00014 0.00005 -0.00081 D46 -1.20415 0.00012 -0.00479 -0.00085 -0.00564 -1.20979 D47 3.04101 0.00018 -0.00293 -0.00124 -0.00416 3.03684 D48 0.91028 0.00015 -0.00415 -0.00059 -0.00474 0.90553 D49 1.05247 -0.00003 -0.00359 -0.00106 -0.00465 1.04782 D50 -0.98556 0.00003 -0.00172 -0.00145 -0.00317 -0.98873 D51 -3.11629 0.00000 -0.00294 -0.00081 -0.00375 -3.12004 D52 -3.12161 0.00074 -0.00026 -0.00003 -0.00029 -3.12190 D53 0.01702 0.00023 -0.00010 0.00004 -0.00006 0.01696 D54 0.94432 0.00103 0.00038 0.00011 0.00049 0.94481 D55 -2.20024 0.00051 0.00053 0.00019 0.00072 -2.19952 D56 -2.43491 0.00121 -0.00015 0.00008 -0.00007 -2.43498 D57 -0.89656 -0.00136 -0.00393 -0.00077 -0.00470 -0.90126 D58 1.22271 0.00056 -0.00561 -0.00068 -0.00629 1.21642 D59 -3.01531 0.00046 -0.00473 -0.00080 -0.00553 -3.02084 D60 1.61258 0.00113 0.00017 0.00025 0.00042 1.61300 D61 -3.13226 -0.00143 -0.00361 -0.00060 -0.00421 -3.13647 D62 -1.01298 0.00048 -0.00530 -0.00051 -0.00581 -1.01879 D63 1.03218 0.00039 -0.00442 -0.00063 -0.00505 1.02714 D64 -0.64212 0.00379 0.00139 0.00085 0.00225 -0.63987 D65 -2.70030 0.00171 0.00196 0.00067 0.00262 -2.69768 D66 1.49380 0.00226 0.00184 0.00060 0.00243 1.49624 D67 1.09252 -0.00562 0.00436 0.00043 0.00480 1.09732 D68 -0.00837 0.00060 0.00547 0.00098 0.00646 -0.00192 D69 -2.11640 -0.00436 0.00730 0.00083 0.00812 -2.10828 D70 2.09798 -0.00094 0.00626 0.00096 0.00722 2.10520 D71 -3.08862 -0.00358 0.00526 0.00075 0.00601 -3.08260 D72 2.09367 0.00264 0.00637 0.00130 0.00767 2.10134 D73 -0.01436 -0.00232 0.00820 0.00115 0.00933 -0.00502 D74 -2.08316 0.00110 0.00716 0.00128 0.00843 -2.07473 D75 -1.03196 -0.00410 0.00444 0.00106 0.00551 -1.02645 D76 -2.13285 0.00213 0.00555 0.00161 0.00716 -2.12569 D77 2.04230 -0.00283 0.00738 0.00146 0.00883 2.05113 D78 -0.02650 0.00058 0.00634 0.00159 0.00793 -0.01858 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.015382 0.001800 NO RMS Displacement 0.002799 0.001200 NO Predicted change in Energy=-2.932028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854347 -0.882654 -0.921327 2 6 0 -1.555167 -0.221768 -0.541593 3 6 0 -1.547315 -0.244082 0.983406 4 6 0 -2.835506 -0.918767 1.363359 5 8 0 -3.559937 -1.282220 0.220274 6 1 0 -0.688607 -0.753875 -0.997677 7 1 0 -0.667200 -0.763611 1.423017 8 8 0 -3.352952 -1.205073 2.430584 9 8 0 -3.385831 -1.138660 -1.989357 10 6 0 -0.300916 1.924745 0.918657 11 6 0 -1.517445 1.338045 1.546501 12 6 0 -1.514092 1.340637 -1.061832 13 6 0 -0.299237 1.927879 -0.426746 14 1 0 -1.488118 1.332920 -2.174508 15 1 0 0.505919 2.316005 -1.058255 16 1 0 0.502933 2.309246 1.554246 17 1 0 -1.493070 1.298773 2.656972 18 6 0 -2.760990 2.026371 1.006202 19 1 0 -2.789426 3.079088 1.391380 20 1 0 -3.677131 1.510662 1.396705 21 6 0 -2.761374 2.027358 -0.518550 22 1 0 -2.795246 3.078912 -0.902702 23 1 0 -3.669455 1.494357 -0.905927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506266 0.000000 3 C 2.396689 1.525183 0.000000 4 C 2.285050 2.398733 1.502997 0.000000 5 O 1.400273 2.392510 2.389717 1.401264 0.000000 6 H 2.170908 1.114485 2.218548 3.195443 3.163398 7 H 3.208384 2.223009 1.112551 2.174669 3.175448 8 O 3.404096 3.610091 2.505625 1.220119 2.221320 9 O 1.220124 2.507597 3.608010 3.404691 2.221124 10 C 4.217469 2.883226 2.502302 3.835032 4.625320 11 C 3.578965 2.606641 1.679612 2.619929 3.577211 12 C 2.599817 1.647254 2.587555 3.568276 3.564920 13 C 3.830442 2.492294 2.874655 4.211951 4.621204 14 H 2.888912 2.255651 3.530278 4.404777 4.106869 15 H 4.641288 3.309880 3.864996 5.243385 5.577906 16 H 5.252429 3.877415 3.323982 4.647761 5.584354 17 H 4.406351 3.542135 2.276877 2.897076 4.107427 18 C 3.490919 2.983925 2.574585 2.967651 3.493247 19 H 4.587835 4.019381 3.571098 3.998218 4.581067 20 H 3.431940 3.355748 2.790352 2.571298 3.032806 21 C 2.939225 2.552260 2.981485 3.496674 3.483800 22 H 3.962051 3.544388 4.019581 4.595443 4.567855 23 H 2.512931 2.747369 3.330951 3.415889 2.998283 6 7 8 9 10 6 H 0.000000 7 H 2.420808 0.000000 8 O 4.365236 2.902301 0.000000 9 O 2.899398 4.379031 4.420562 0.000000 10 C 3.316270 2.759674 4.625647 5.230459 0.000000 11 C 3.396460 2.270490 3.258549 4.703959 1.489412 12 C 2.252226 3.364455 4.696703 3.242009 2.394852 13 C 2.769363 3.286508 5.225409 4.623037 1.345408 14 H 2.525641 4.243999 5.579058 3.121587 3.365617 15 H 3.294651 4.125160 6.281789 5.286528 2.170771 16 H 4.161104 3.290726 5.290204 6.290283 1.094525 17 H 4.268136 2.541286 3.127244 5.577813 2.198821 18 C 4.005006 3.513074 3.580714 4.402411 2.463728 19 H 4.981228 4.389895 4.444270 5.438242 2.783641 20 H 4.448873 3.772625 2.923904 4.309197 3.434942 21 C 3.501597 3.993088 4.415423 3.546391 2.851307 22 H 4.374609 4.970164 5.456589 4.395170 3.297141 23 H 3.734758 4.419947 4.303417 2.861301 3.855048 11 12 13 14 15 11 C 0.000000 12 C 2.608336 0.000000 13 C 2.392830 1.491328 0.000000 14 H 3.721128 1.113006 2.195924 0.000000 15 H 3.440226 2.243168 1.094405 2.487702 0.000000 16 H 2.241700 3.442449 2.171001 4.338329 2.612511 17 H 1.111433 3.719099 3.366056 4.831604 4.339773 18 C 1.520565 2.510328 2.850134 3.495425 3.875379 19 H 2.161764 3.266027 3.291186 4.178285 4.176398 20 H 2.171746 3.279032 3.861245 4.192485 4.916636 21 C 2.507379 1.523960 2.465855 2.201277 3.324125 22 H 3.265270 2.165243 2.789529 2.524789 3.391743 23 H 3.266494 2.166454 3.431606 2.528555 4.258175 16 17 18 19 20 16 H 0.000000 17 H 2.494211 0.000000 18 C 3.321680 2.205008 0.000000 19 H 3.385086 2.540036 1.121331 0.000000 20 H 4.258578 2.530473 1.121500 1.802223 0.000000 21 C 3.877067 3.496195 1.524753 2.180541 2.184900 22 H 4.184133 4.187582 2.180122 2.294090 2.919658 23 H 4.911753 4.179612 2.182793 2.926336 2.302702 21 22 23 21 C 0.000000 22 H 1.120039 0.000000 23 H 1.121945 1.809714 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 -1.421342 1.139459 -0.204339 2 6 0 -0.129464 0.760911 -0.880052 3 6 0 -0.131474 -0.764270 -0.879743 4 6 0 -1.422466 -1.145580 -0.211204 5 8 0 -2.145832 -0.003191 0.156534 6 1 0 -0.068147 1.204407 -1.900654 7 1 0 -0.045196 -1.216279 -1.892666 8 8 0 -1.946520 -2.213456 0.060268 9 8 0 -1.945108 2.207098 0.068645 10 6 0 2.358642 -0.677450 -0.648871 11 6 0 1.182753 -1.305855 0.015013 12 6 0 1.166801 1.302201 -0.019733 13 6 0 2.351852 0.667836 -0.665716 14 1 0 1.166937 2.414489 -0.059695 15 1 0 3.128307 1.299689 -1.107983 16 1 0 3.141098 -1.312593 -1.075885 17 1 0 1.173233 -2.416887 -0.013277 18 6 0 1.024101 -0.748654 1.420884 19 1 0 1.870791 -1.119225 2.055846 20 1 0 0.077572 -1.140598 1.877201 21 6 0 1.012992 0.775944 1.402184 22 1 0 1.849699 1.174634 2.031036 23 1 0 0.051016 1.161506 1.831956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826997 0.8914623 0.6700440 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 473.6603417303 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) = -0.145190357946 A.U. after 10 cycles Convg = 0.9318D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408223 -0.000454975 -0.000277386 2 6 0.001245600 0.045519942 -0.015187840 3 6 0.000942441 0.052197218 0.018712666 4 6 -0.000253609 0.000469591 0.000075943 5 8 0.000050116 0.000175211 0.000171780 6 1 -0.000057667 0.000085011 0.000034730 7 1 -0.000074256 -0.000027766 -0.000022521 8 8 0.000086254 -0.000117456 -0.000138614 9 8 -0.000020322 0.000068236 0.000113769 10 6 -0.000109397 -0.000059802 -0.000159139 11 6 -0.000872513 -0.052262360 -0.018597819 12 6 -0.001461073 -0.045473253 0.015392071 13 6 -0.000076998 -0.000159543 0.000194035 14 1 0.000109672 0.000018562 -0.000066985 15 1 0.000025785 0.000037865 0.000003578 16 1 0.000054920 0.000048963 -0.000073709 17 1 -0.000023192 -0.000030656 -0.000033535 18 6 -0.000279355 0.000645252 0.000608002 19 1 0.000234729 -0.000097614 -0.000238456 20 1 0.000248998 -0.000698872 -0.000286448 21 6 0.000333892 -0.000613871 -0.000228163 22 1 -0.000200203 -0.000003498 -0.000065192 23 1 -0.000312044 0.000733813 0.000069231 ------------------------------------------------------------------- Cartesian Forces: Max 0.052262360 RMS 0.012492674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048116753 RMS 0.005469331 Search for a local minimum. Step number 26 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -9.12D-06 DEPred=-2.93D-06 R= 3.11D+00 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D+00 1.2293D-01 Trust test= 3.11D+00 RLast= 4.10D-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 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00295 0.00666 0.01311 0.01918 0.02119 Eigenvalues --- 0.02436 0.02480 0.02776 0.02841 0.03188 Eigenvalues --- 0.03327 0.03930 0.04109 0.04497 0.04821 Eigenvalues --- 0.05466 0.05947 0.06778 0.07007 0.07537 Eigenvalues --- 0.08398 0.08964 0.09803 0.10647 0.10948 Eigenvalues --- 0.11358 0.11825 0.13887 0.14861 0.15926 Eigenvalues --- 0.16060 0.17846 0.18089 0.19181 0.20245 Eigenvalues --- 0.21944 0.24468 0.25916 0.29110 0.29700 Eigenvalues --- 0.30675 0.31146 0.32133 0.32665 0.33719 Eigenvalues --- 0.33840 0.33874 0.34018 0.35064 0.36166 Eigenvalues --- 0.39345 0.41331 0.42344 0.46860 0.49762 Eigenvalues --- 0.51347 0.58431 0.64873 0.82671 0.97669 Eigenvalues --- 1.298851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.49920457D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.81824 -5.06159 0.40316 2.71758 -0.87738 Iteration 1 RMS(Cart)= 0.00421990 RMS(Int)= 0.00002243 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84643 0.00344 -0.00048 0.00022 -0.00026 2.84617 R2 2.64613 -0.00077 0.00025 -0.00003 0.00022 2.64635 R3 2.30570 -0.00011 -0.00010 0.00021 0.00010 2.30580 R4 5.55433 -0.00941 0.00149 0.00093 0.00243 5.55676 R5 4.74875 0.00033 0.01587 0.00209 0.01795 4.76671 R6 2.88218 0.00126 0.00006 0.00004 0.00010 2.88228 R7 2.10607 -0.00010 0.00002 -0.00004 -0.00003 2.10604 R8 3.11286 -0.04144 0.00000 0.00000 0.00000 3.11286 R9 2.84025 0.00200 0.00019 -0.00035 -0.00016 2.84009 R10 2.10242 -0.00005 -0.00016 -0.00009 -0.00025 2.10217 R11 3.17401 -0.04812 0.00000 0.00000 0.00000 3.17401 R12 2.64801 0.00133 -0.00013 -0.00010 -0.00024 2.64777 R13 2.30569 -0.00013 0.00013 -0.00010 0.00003 2.30572 R14 4.85905 -0.00520 -0.02528 -0.00320 -0.02847 4.83058 R15 2.81458 -0.00012 -0.00041 0.00008 -0.00033 2.81425 R16 2.54245 -0.00102 -0.00012 0.00014 0.00002 2.54247 R17 2.06835 0.00001 -0.00001 0.00011 0.00009 2.06845 R18 2.10030 -0.00003 0.00016 -0.00016 0.00000 2.10030 R19 2.87345 0.00250 0.00013 -0.00007 0.00006 2.87351 R20 2.81820 -0.00071 0.00017 -0.00006 0.00010 2.81830 R21 2.10328 0.00007 0.00008 0.00001 0.00009 2.10337 R22 2.87987 0.00199 -0.00052 0.00017 -0.00034 2.87952 R23 2.06813 0.00003 -0.00004 0.00010 0.00006 2.06818 R24 2.11901 -0.00018 -0.00038 -0.00011 -0.00049 2.11852 R25 2.11933 -0.00032 -0.00014 0.00035 0.00021 2.11954 R26 2.88137 -0.00072 0.00094 -0.00048 0.00048 2.88184 R27 2.11657 0.00003 0.00045 -0.00014 0.00031 2.11687 R28 2.12017 0.00183 -0.00061 0.00004 -0.00056 2.11961 A1 1.93295 0.00028 0.00019 -0.00023 -0.00005 1.93290 A2 2.33014 -0.00049 0.00042 -0.00004 0.00038 2.33052 A3 1.05155 -0.00682 0.00013 -0.00006 0.00008 1.05163 A4 1.43357 -0.00531 0.00023 -0.00009 0.00014 1.43371 A5 2.02003 0.00023 -0.00062 0.00029 -0.00033 2.01970 A6 1.75863 0.00151 0.00187 -0.00062 0.00124 1.75987 A7 1.67244 0.00112 0.00412 -0.00050 0.00361 1.67605 A8 1.91927 0.00261 -0.00071 -0.00043 -0.00114 1.91813 A9 1.63338 0.00188 -0.00260 -0.00050 -0.00309 1.63029 A10 1.82357 0.00041 -0.00013 0.00009 -0.00004 1.82354 A11 1.93691 -0.00002 -0.00042 0.00022 -0.00020 1.93671 A12 1.98034 -0.00030 -0.00015 -0.00004 -0.00019 1.98015 A13 1.82856 -0.00162 0.00014 -0.00008 0.00005 1.82861 A14 1.98886 -0.00034 0.00037 -0.00018 0.00020 1.98906 A15 1.94820 0.00040 0.00097 -0.00041 0.00057 1.94877 A16 1.93190 0.00172 -0.00019 0.00015 -0.00003 1.93188 A17 2.33220 -0.00093 0.00005 -0.00004 0.00000 2.33220 A18 1.43002 -0.00517 0.00145 0.00050 0.00194 1.43196 A19 2.01908 -0.00077 0.00013 -0.00011 0.00002 2.01910 A20 1.65733 0.00199 -0.00241 -0.00114 -0.00355 1.65378 A21 1.64241 0.00158 0.00043 0.00059 0.00103 1.64344 A22 1.90767 -0.00075 -0.00005 0.00009 0.00004 1.90771 A23 2.00807 -0.00038 0.00005 0.00010 0.00015 2.00823 A24 2.08686 0.00029 0.00017 0.00004 0.00021 2.08707 A25 2.18825 0.00008 -0.00022 -0.00014 -0.00036 2.18789 A26 2.00114 -0.00033 0.00005 0.00005 0.00009 2.00123 A27 1.91759 0.00106 0.00129 0.00072 0.00201 1.91959 A28 1.97029 -0.00073 0.00026 -0.00022 0.00005 1.97034 A29 1.99264 -0.00012 -0.00007 -0.00023 -0.00031 1.99233 A30 1.91502 0.00103 -0.00113 -0.00007 -0.00120 1.91382 A31 1.95909 -0.00077 0.00061 -0.00017 0.00044 1.95954 A32 2.00856 -0.00083 0.00003 -0.00020 -0.00016 2.00840 A33 2.18802 0.00039 -0.00007 0.00009 0.00003 2.18805 A34 2.08660 0.00044 0.00003 0.00011 0.00014 2.08674 A35 1.90039 0.00267 0.00107 0.00003 0.00111 1.90150 A36 1.91366 -0.00125 -0.00295 0.00033 -0.00263 1.91103 A37 1.93459 -0.00127 0.00036 -0.00013 0.00022 1.93482 A38 1.86646 -0.00067 0.00195 0.00040 0.00235 1.86881 A39 1.92078 -0.00075 -0.00026 -0.00005 -0.00032 1.92047 A40 1.92654 0.00131 -0.00012 -0.00055 -0.00065 1.92589 A41 1.73409 -0.00542 0.00837 0.00066 0.00904 1.74314 A42 1.08252 -0.00566 -0.00048 -0.00030 -0.00077 1.08175 A43 1.70763 -0.00055 -0.00497 -0.00057 -0.00553 1.70209 A44 2.64997 0.00119 0.00689 0.00031 0.00721 2.65718 A45 1.93478 -0.00073 -0.00067 0.00027 -0.00041 1.93436 A46 1.90238 0.00462 -0.00026 0.00018 -0.00008 1.90230 A47 1.90210 -0.00037 0.00262 0.00004 0.00266 1.90476 A48 1.92154 -0.00050 -0.00149 0.00025 -0.00124 1.92030 A49 1.92322 -0.00091 0.00071 -0.00043 0.00028 1.92350 A50 1.87876 -0.00210 -0.00088 -0.00031 -0.00120 1.87757 D1 -0.01178 0.00141 -0.00101 0.00052 -0.00048 -0.01226 D2 2.12884 0.00129 -0.00150 0.00065 -0.00085 2.12800 D3 -3.14017 -0.00177 0.00002 -0.00080 -0.00078 -3.14095 D4 -0.99955 -0.00188 -0.00047 -0.00067 -0.00114 -1.00069 D5 1.57247 0.00054 0.00120 -0.00012 0.00107 1.57354 D6 -2.57009 0.00042 0.00070 0.00000 0.00070 -2.56938 D7 1.61627 0.00061 0.00350 -0.00002 0.00346 1.61972 D8 -2.52629 0.00049 0.00300 0.00010 0.00309 -2.52320 D9 0.01545 -0.00293 0.00191 -0.00085 0.00106 0.01651 D10 -3.13677 -0.00038 0.00109 0.00021 0.00130 -3.13547 D11 -1.06816 0.00386 0.00116 -0.00057 0.00057 -1.06759 D12 -1.44673 0.00232 0.00012 -0.00056 -0.00042 -1.44715 D13 0.55631 -0.00104 -0.00073 0.00013 -0.00060 0.55572 D14 -1.35478 -0.00074 -0.00255 -0.00047 -0.00302 -1.35780 D15 1.91443 -0.00292 -0.00893 -0.00036 -0.00929 1.90514 D16 2.43887 -0.00163 -0.00152 0.00020 -0.00132 2.43756 D17 0.52778 -0.00133 -0.00334 -0.00041 -0.00374 0.52404 D18 -2.48620 -0.00351 -0.00972 -0.00029 -0.01000 -2.49620 D19 -1.70382 0.00067 -0.00153 -0.00001 -0.00154 -1.70536 D20 2.66827 0.00097 -0.00335 -0.00061 -0.00396 2.66431 D21 -0.34571 -0.00121 -0.00972 -0.00050 -0.01022 -0.35593 D22 0.00387 0.00051 -0.00021 -0.00002 -0.00023 0.00364 D23 2.13815 -0.00032 0.00132 -0.00069 0.00063 2.13878 D24 -2.10817 0.00043 0.00048 -0.00033 0.00015 -2.10802 D25 0.02611 -0.00039 0.00201 -0.00100 0.00101 0.02712 D26 0.00509 -0.00229 0.00136 -0.00048 0.00088 0.00597 D27 -3.14106 0.00030 0.00141 -0.00073 0.00068 -3.14038 D28 -1.60551 -0.00229 0.00339 0.00058 0.00398 -1.60153 D29 -2.15547 -0.00105 0.00024 0.00003 0.00027 -2.15519 D30 0.98157 0.00154 0.00029 -0.00022 0.00007 0.98165 D31 2.51713 -0.00105 0.00228 0.00109 0.00337 2.52049 D32 -0.01277 0.00327 -0.00205 0.00083 -0.00122 -0.01399 D33 3.13248 0.00119 -0.00209 0.00103 -0.00106 3.13142 D34 1.43996 -0.00145 -0.00139 0.00095 -0.00046 1.43951 D35 0.10287 0.00103 -0.00429 -0.00122 -0.00552 0.09735 D36 -1.82111 -0.00026 -0.00445 -0.00153 -0.00599 -1.82710 D37 2.43302 0.00007 -0.00436 -0.00136 -0.00571 2.42731 D38 3.09779 -0.00054 -0.00113 0.00025 -0.00088 3.09692 D39 -0.94464 -0.00088 0.00040 0.00062 0.00102 -0.94361 D40 -0.04251 -0.00005 -0.00005 -0.00028 -0.00033 -0.04284 D41 2.19824 -0.00039 0.00148 0.00009 0.00157 2.19982 D42 -0.00236 0.00008 0.00175 -0.00018 0.00157 -0.00079 D43 -3.14103 0.00060 0.00125 -0.00073 0.00051 -3.14052 D44 3.13787 -0.00045 0.00060 0.00038 0.00098 3.13885 D45 -0.00081 0.00008 0.00010 -0.00017 -0.00008 -0.00089 D46 -1.20979 0.00013 -0.00646 -0.00130 -0.00776 -1.21755 D47 3.03684 0.00011 -0.00776 -0.00199 -0.00973 3.02712 D48 0.90553 0.00014 -0.00586 -0.00142 -0.00729 0.89824 D49 1.04782 -0.00001 -0.00509 -0.00080 -0.00589 1.04193 D50 -0.98873 -0.00003 -0.00638 -0.00149 -0.00786 -0.99659 D51 -3.12004 0.00000 -0.00449 -0.00093 -0.00543 -3.12546 D52 -3.12190 0.00074 0.00045 -0.00050 -0.00006 -3.12196 D53 0.01696 0.00025 0.00091 0.00002 0.00093 0.01789 D54 0.94481 0.00101 0.00062 -0.00003 0.00059 0.94539 D55 -2.19952 0.00052 0.00109 0.00049 0.00157 -2.19794 D56 -2.43498 0.00118 -0.00007 0.00000 -0.00007 -2.43505 D57 -0.90126 -0.00135 -0.00586 -0.00095 -0.00680 -0.90807 D58 1.21642 0.00060 -0.00831 -0.00035 -0.00866 1.20775 D59 -3.02084 0.00048 -0.00803 -0.00060 -0.00864 -3.02948 D60 1.61300 0.00111 0.00046 0.00050 0.00096 1.61396 D61 -3.13647 -0.00142 -0.00533 -0.00045 -0.00578 3.14094 D62 -1.01879 0.00053 -0.00778 0.00015 -0.00763 -1.02642 D63 1.02714 0.00041 -0.00751 -0.00010 -0.00761 1.01952 D64 -0.63987 0.00381 0.00426 0.00116 0.00543 -0.63444 D65 -2.69768 0.00168 0.00345 0.00072 0.00420 -2.69348 D66 1.49624 0.00225 0.00267 0.00085 0.00354 1.49977 D67 1.09732 -0.00564 0.00586 0.00096 0.00682 1.10415 D68 -0.00192 0.00059 0.00813 0.00149 0.00962 0.00770 D69 -2.10828 -0.00440 0.00988 0.00093 0.01080 -2.09748 D70 2.10520 -0.00095 0.01144 0.00142 0.01287 2.11806 D71 -3.08260 -0.00361 0.00726 0.00088 0.00814 -3.07446 D72 2.10134 0.00263 0.00953 0.00141 0.01094 2.11228 D73 -0.00502 -0.00237 0.01127 0.00085 0.01212 0.00710 D74 -2.07473 0.00108 0.01284 0.00134 0.01419 -2.06054 D75 -1.02645 -0.00410 0.00942 0.00101 0.01043 -1.01601 D76 -2.12569 0.00214 0.01168 0.00154 0.01323 -2.11246 D77 2.05113 -0.00285 0.01343 0.00098 0.01441 2.06554 D78 -0.01858 0.00060 0.01500 0.00147 0.01648 -0.00210 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.026804 0.001800 NO RMS Displacement 0.004222 0.001200 NO Predicted change in Energy=-2.999333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855604 -0.882011 -0.919251 2 6 0 -1.555613 -0.222054 -0.541221 3 6 0 -1.546093 -0.243954 0.983830 4 6 0 -2.834436 -0.917217 1.365451 5 8 0 -3.559919 -1.281279 0.223382 6 1 0 -0.690103 -0.755312 -0.997918 7 1 0 -0.665743 -0.763367 1.422770 8 8 0 -3.351220 -1.202161 2.433377 9 8 0 -3.389188 -1.137514 -1.986415 10 6 0 -0.301108 1.925628 0.917963 11 6 0 -1.517168 1.338543 1.545935 12 6 0 -1.513729 1.340034 -1.062344 13 6 0 -0.298720 1.927304 -0.427452 14 1 0 -1.487053 1.331218 -2.175043 15 1 0 0.506600 2.315117 -1.058997 16 1 0 0.502504 2.311243 1.553261 17 1 0 -1.492914 1.299726 2.656424 18 6 0 -2.763016 2.022288 1.005035 19 1 0 -2.799566 3.073043 1.394114 20 1 0 -3.675728 1.496478 1.390389 21 6 0 -2.759563 2.029676 -0.519947 22 1 0 -2.786882 3.083622 -0.898501 23 1 0 -3.670248 1.505239 -0.912012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506129 0.000000 3 C 2.396591 1.525238 0.000000 4 C 2.285071 2.398758 1.502913 0.000000 5 O 1.400387 2.392450 2.389523 1.401139 0.000000 6 H 2.170630 1.114470 2.218451 3.195291 3.162919 7 H 3.208524 2.223095 1.112418 2.174898 3.175377 8 O 3.404151 3.610131 2.505560 1.220133 2.221237 9 O 1.220178 2.507718 3.608020 3.404599 2.221041 10 C 4.217066 2.883668 2.502282 3.834028 4.624559 11 C 3.577626 2.606369 1.679612 2.618439 3.575674 12 C 2.599728 1.647253 2.587836 3.568423 3.565286 13 C 3.830375 2.492481 2.874372 4.211372 4.621039 14 H 2.889348 2.255378 3.530316 4.405225 4.107841 15 H 4.641721 3.310295 3.864652 5.242944 5.578095 16 H 5.252340 3.878182 3.324159 4.646869 5.583733 17 H 4.404810 3.541847 2.276697 2.895018 4.105337 18 C 3.485169 2.980907 2.572393 2.962380 3.487060 19 H 4.582275 4.018781 3.569594 3.990515 4.572621 20 H 3.415297 3.343555 2.780242 2.556232 3.015170 21 C 2.940508 2.553475 2.983831 3.499216 3.486478 22 H 3.966283 3.545584 4.019389 4.597222 4.572588 23 H 2.522432 2.755487 3.341546 3.428369 3.010976 6 7 8 9 10 6 H 0.000000 7 H 2.420824 0.000000 8 O 4.365203 2.902697 0.000000 9 O 2.899701 4.379462 4.420428 0.000000 10 C 3.318035 2.760161 4.624146 5.230153 0.000000 11 C 3.396977 2.271150 3.256759 4.702427 1.489235 12 C 2.252329 3.364398 4.696722 3.241836 2.394783 13 C 2.770386 3.285991 5.224524 4.623253 1.345418 14 H 2.524750 4.243360 5.579486 3.122233 3.365483 15 H 3.295962 4.124394 6.280979 5.287526 2.170821 16 H 4.163482 3.291665 5.288648 6.290350 1.094575 17 H 4.268712 2.542139 3.124498 5.576016 2.198728 18 C 4.002981 3.511828 3.575363 4.396046 2.465343 19 H 4.982765 4.389996 4.434158 5.431797 2.790264 20 H 4.437176 3.764035 2.911320 4.292183 3.434446 21 C 3.502467 3.994912 4.417800 3.546555 2.849985 22 H 4.375360 4.968587 5.457822 4.400491 3.289310 23 H 3.741488 4.429992 4.315486 2.866616 3.857025 11 12 13 14 15 11 C 0.000000 12 C 2.608281 0.000000 13 C 2.392804 1.491382 0.000000 14 H 3.721107 1.113054 2.195797 0.000000 15 H 3.440204 2.243330 1.094436 2.487623 0.000000 16 H 2.241712 3.442359 2.170852 4.338092 2.612265 17 H 1.111433 3.719045 3.366044 4.831574 4.339751 18 C 1.520598 2.510029 2.851981 3.495506 3.877676 19 H 2.162425 3.269691 3.299250 4.182766 4.186041 20 H 2.169913 3.273319 3.859319 4.186875 4.915439 21 C 2.507803 1.523778 2.464707 2.201470 3.322630 22 H 3.260788 2.165147 2.783865 2.527852 3.385762 23 H 3.271856 2.168055 3.432220 2.528216 4.257178 16 17 18 19 20 16 H 0.000000 17 H 2.494359 0.000000 18 C 3.323803 2.205072 0.000000 19 H 3.392541 2.538783 1.121072 0.000000 20 H 4.260046 2.531054 1.121614 1.803671 0.000000 21 C 3.875378 3.496650 1.525004 2.180331 2.184730 22 H 4.174658 4.182598 2.179552 2.292674 2.923712 23 H 4.913153 4.185302 2.182997 2.921354 2.302424 21 22 23 21 C 0.000000 22 H 1.120201 0.000000 23 H 1.121648 1.808814 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 -1.419471 1.140633 -0.205160 2 6 0 -0.128209 0.760614 -0.880920 3 6 0 -0.131899 -0.764620 -0.880306 4 6 0 -1.422973 -1.144428 -0.211262 5 8 0 -2.145437 -0.001298 0.155468 6 1 0 -0.066928 1.203637 -1.901713 7 1 0 -0.045638 -1.217077 -1.892884 8 8 0 -1.947787 -2.211712 0.061132 9 8 0 -1.942118 2.208706 0.068506 10 6 0 2.358029 -0.681310 -0.646359 11 6 0 1.180452 -1.306930 0.016763 12 6 0 1.168770 1.301050 -0.021142 13 6 0 2.353098 0.663958 -0.665890 14 1 0 1.170613 2.413302 -0.063354 15 1 0 3.130906 1.293909 -1.108570 16 1 0 3.140284 -1.318076 -1.071449 17 1 0 1.169080 -2.417979 -0.010130 18 6 0 1.016925 -0.747540 1.421241 19 1 0 1.856225 -1.123029 2.062635 20 1 0 0.063042 -1.132212 1.868625 21 6 0 1.016249 0.777339 1.401660 22 1 0 1.859102 1.169363 2.026774 23 1 0 0.060222 1.169999 1.837463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827710 0.8918988 0.6702851 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 473.6959733384 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) = -0.145206934975 A.U. after 11 cycles Convg = 0.3610D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194256 -0.000491191 -0.000348211 2 6 0.001252805 0.045561959 -0.015172300 3 6 0.000937471 0.052240203 0.018613411 4 6 -0.000206183 0.000231213 0.000115785 5 8 -0.000007604 0.000202311 0.000063299 6 1 -0.000029530 0.000106578 0.000017491 7 1 -0.000039634 -0.000032098 0.000005192 8 8 0.000078125 -0.000115580 -0.000113414 9 8 0.000073445 0.000096470 0.000212399 10 6 -0.000105165 -0.000000918 -0.000187882 11 6 -0.000799972 -0.052305050 -0.018547755 12 6 -0.001420398 -0.045512097 0.015287099 13 6 -0.000058983 -0.000117747 0.000210104 14 1 0.000068682 0.000035452 -0.000047746 15 1 0.000006330 0.000014219 0.000015742 16 1 0.000026445 0.000027027 -0.000064119 17 1 -0.000019031 0.000012296 -0.000023411 18 6 -0.000144015 0.000478393 0.000449302 19 1 0.000171376 -0.000075921 -0.000141758 20 1 0.000118711 -0.000403854 -0.000245763 21 6 0.000291881 -0.000360091 0.000016476 22 1 -0.000135400 -0.000045072 -0.000136654 23 1 -0.000253612 0.000453499 0.000022712 ------------------------------------------------------------------- Cartesian Forces: Max 0.052305050 RMS 0.012495583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048074474 RMS 0.005466328 Search for a local minimum. Step number 27 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.66D-05 DEPred=-3.00D-06 R= 5.53D+00 SS= 1.41D+00 RLast= 6.59D-02 DXNew= 5.0454D+00 1.9774D-01 Trust test= 5.53D+00 RLast= 6.59D-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 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00278 0.00657 0.01307 0.01916 0.02112 Eigenvalues --- 0.02429 0.02480 0.02775 0.02831 0.03186 Eigenvalues --- 0.03315 0.03861 0.04107 0.04545 0.04828 Eigenvalues --- 0.05382 0.05661 0.06720 0.06916 0.07182 Eigenvalues --- 0.08415 0.08746 0.09243 0.10554 0.10905 Eigenvalues --- 0.11400 0.11766 0.13647 0.14072 0.15898 Eigenvalues --- 0.16030 0.17009 0.18032 0.18483 0.19961 Eigenvalues --- 0.20954 0.24350 0.26273 0.28950 0.29717 Eigenvalues --- 0.30602 0.31040 0.32227 0.32671 0.33692 Eigenvalues --- 0.33749 0.33874 0.33892 0.35022 0.35634 Eigenvalues --- 0.37103 0.40352 0.41519 0.45498 0.49737 Eigenvalues --- 0.51392 0.57296 0.64634 0.80496 0.97561 Eigenvalues --- 1.289521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.49169422D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95151 -0.71916 -2.20661 2.54680 -0.57254 Iteration 1 RMS(Cart)= 0.00273549 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84617 0.00350 -0.00037 0.00007 -0.00030 2.84587 R2 2.64635 -0.00080 0.00027 -0.00018 0.00008 2.64643 R3 2.30580 -0.00024 0.00000 -0.00022 -0.00022 2.30558 R4 5.55676 -0.00935 0.00187 0.00045 0.00233 5.55908 R5 4.76671 0.00017 0.01392 0.00174 0.01565 4.78236 R6 2.88228 0.00125 0.00015 -0.00003 0.00011 2.88239 R7 2.10604 -0.00008 -0.00016 -0.00004 -0.00020 2.10584 R8 3.11286 -0.04144 0.00000 0.00000 0.00000 3.11286 R9 2.84009 0.00207 -0.00019 0.00031 0.00012 2.84022 R10 2.10217 -0.00001 -0.00021 0.00008 -0.00013 2.10204 R11 3.17401 -0.04807 0.00000 0.00000 0.00000 3.17401 R12 2.64777 0.00142 -0.00027 0.00008 -0.00019 2.64757 R13 2.30572 -0.00011 -0.00003 0.00002 -0.00001 2.30571 R14 4.83058 -0.00504 -0.01958 -0.00053 -0.02009 4.81049 R15 2.81425 -0.00011 -0.00035 0.00001 -0.00034 2.81391 R16 2.54247 -0.00103 -0.00021 -0.00007 -0.00029 2.54218 R17 2.06845 -0.00001 0.00009 -0.00006 0.00003 2.06848 R18 2.10030 -0.00002 -0.00003 -0.00002 -0.00005 2.10025 R19 2.87351 0.00251 0.00016 0.00008 0.00024 2.87375 R20 2.81830 -0.00069 0.00003 0.00005 0.00008 2.81838 R21 2.10337 0.00005 0.00018 -0.00001 0.00017 2.10354 R22 2.87952 0.00204 -0.00087 0.00010 -0.00078 2.87875 R23 2.06818 0.00000 0.00008 -0.00006 0.00002 2.06820 R24 2.11852 -0.00013 -0.00080 0.00011 -0.00069 2.11783 R25 2.11954 -0.00034 -0.00007 0.00013 0.00006 2.11960 R26 2.88184 -0.00074 0.00077 0.00015 0.00094 2.88278 R27 2.11687 0.00001 0.00025 0.00005 0.00030 2.11718 R28 2.11961 0.00192 -0.00038 0.00020 -0.00019 2.11942 A1 1.93290 0.00031 -0.00016 0.00018 0.00002 1.93292 A2 2.33052 -0.00051 0.00040 -0.00019 0.00021 2.33073 A3 1.05163 -0.00688 -0.00007 0.00003 -0.00003 1.05160 A4 1.43371 -0.00538 0.00005 0.00008 0.00014 1.43385 A5 2.01970 0.00023 -0.00022 0.00002 -0.00021 2.01950 A6 1.75987 0.00153 0.00067 -0.00089 -0.00024 1.75963 A7 1.67605 0.00114 0.00176 -0.00107 0.00068 1.67673 A8 1.91813 0.00262 -0.00136 -0.00006 -0.00142 1.91671 A9 1.63029 0.00190 -0.00242 -0.00007 -0.00249 1.62780 A10 1.82354 0.00042 0.00003 -0.00001 0.00003 1.82356 A11 1.93671 0.00000 0.00012 0.00046 0.00058 1.93729 A12 1.98015 -0.00031 -0.00020 0.00017 -0.00003 1.98012 A13 1.82861 -0.00162 0.00006 -0.00010 -0.00004 1.82857 A14 1.98906 -0.00034 0.00006 0.00012 0.00019 1.98925 A15 1.94877 0.00041 -0.00006 0.00011 0.00005 1.94882 A16 1.93188 0.00171 -0.00012 0.00006 -0.00006 1.93182 A17 2.33220 -0.00094 0.00010 0.00001 0.00011 2.33231 A18 1.43196 -0.00521 0.00072 0.00009 0.00080 1.43276 A19 2.01910 -0.00077 0.00002 -0.00008 -0.00006 2.01904 A20 1.65378 0.00198 -0.00222 -0.00065 -0.00286 1.65092 A21 1.64344 0.00160 0.00229 0.00045 0.00274 1.64618 A22 1.90771 -0.00076 0.00018 -0.00011 0.00007 1.90778 A23 2.00823 -0.00036 0.00013 0.00011 0.00025 2.00847 A24 2.08707 0.00026 0.00056 -0.00012 0.00044 2.08751 A25 2.18789 0.00011 -0.00069 0.00001 -0.00069 2.18720 A26 2.00123 -0.00032 0.00026 -0.00008 0.00018 2.00141 A27 1.91959 0.00102 0.00100 -0.00027 0.00072 1.92032 A28 1.97034 -0.00073 0.00004 -0.00013 -0.00009 1.97025 A29 1.99233 -0.00008 -0.00076 0.00030 -0.00046 1.99188 A30 1.91382 0.00098 -0.00080 -0.00018 -0.00098 1.91284 A31 1.95954 -0.00078 0.00055 0.00016 0.00070 1.96024 A32 2.00840 -0.00083 0.00005 0.00006 0.00011 2.00851 A33 2.18805 0.00039 -0.00018 0.00000 -0.00018 2.18787 A34 2.08674 0.00044 0.00013 -0.00006 0.00007 2.08681 A35 1.90150 0.00265 0.00068 -0.00013 0.00056 1.90206 A36 1.91103 -0.00122 -0.00221 0.00028 -0.00195 1.90908 A37 1.93482 -0.00125 0.00010 0.00004 0.00014 1.93496 A38 1.86881 -0.00074 0.00393 -0.00028 0.00365 1.87246 A39 1.92047 -0.00070 -0.00056 0.00036 -0.00020 1.92026 A40 1.92589 0.00130 -0.00180 -0.00028 -0.00207 1.92382 A41 1.74314 -0.00546 0.00725 0.00002 0.00728 1.75041 A42 1.08175 -0.00562 -0.00076 -0.00030 -0.00106 1.08069 A43 1.70209 -0.00053 -0.00312 -0.00005 -0.00316 1.69893 A44 2.65718 0.00109 0.00421 -0.00035 0.00386 2.66103 A45 1.93436 -0.00072 -0.00029 0.00003 -0.00026 1.93410 A46 1.90230 0.00457 0.00069 -0.00066 0.00001 1.90232 A47 1.90476 -0.00041 0.00272 0.00012 0.00283 1.90759 A48 1.92030 -0.00043 -0.00091 0.00050 -0.00041 1.91989 A49 1.92350 -0.00090 -0.00005 0.00023 0.00018 1.92368 A50 1.87757 -0.00209 -0.00216 -0.00024 -0.00240 1.87517 D1 -0.01226 0.00142 -0.00015 0.00105 0.00090 -0.01136 D2 2.12800 0.00131 -0.00030 0.00150 0.00120 2.12920 D3 -3.14095 -0.00178 -0.00161 -0.00008 -0.00168 3.14055 D4 -1.00069 -0.00190 -0.00176 0.00037 -0.00139 -1.00208 D5 1.57354 0.00055 0.00072 -0.00013 0.00059 1.57413 D6 -2.56938 0.00044 0.00057 0.00032 0.00089 -2.56849 D7 1.61972 0.00062 0.00178 -0.00009 0.00168 1.62140 D8 -2.52320 0.00051 0.00163 0.00036 0.00198 -2.52122 D9 0.01651 -0.00297 0.00052 -0.00159 -0.00107 0.01544 D10 -3.13547 -0.00039 0.00169 -0.00069 0.00101 -3.13445 D11 -1.06759 0.00388 0.00038 -0.00133 -0.00096 -1.06855 D12 -1.44715 0.00235 -0.00018 -0.00129 -0.00148 -1.44862 D13 0.55572 -0.00101 -0.00001 0.00025 0.00024 0.55596 D14 -1.35780 -0.00075 -0.00133 0.00018 -0.00116 -1.35896 D15 1.90514 -0.00291 -0.00415 -0.00158 -0.00572 1.89942 D16 2.43756 -0.00160 -0.00056 0.00094 0.00039 2.43795 D17 0.52404 -0.00134 -0.00188 0.00087 -0.00101 0.52303 D18 -2.49620 -0.00350 -0.00469 -0.00089 -0.00557 -2.50177 D19 -1.70536 0.00071 -0.00107 0.00044 -0.00063 -1.70599 D20 2.66431 0.00098 -0.00239 0.00036 -0.00203 2.66228 D21 -0.35593 -0.00119 -0.00520 -0.00139 -0.00659 -0.36252 D22 0.00364 0.00051 -0.00024 -0.00015 -0.00039 0.00324 D23 2.13878 -0.00030 -0.00023 -0.00002 -0.00025 2.13852 D24 -2.10802 0.00041 -0.00029 -0.00081 -0.00110 -2.10913 D25 0.02712 -0.00040 -0.00029 -0.00067 -0.00096 0.02616 D26 0.00597 -0.00232 0.00057 -0.00079 -0.00022 0.00575 D27 -3.14038 0.00032 -0.00118 -0.00082 -0.00200 3.14081 D28 -1.60153 -0.00229 0.00267 -0.00011 0.00255 -1.59898 D29 -2.15519 -0.00109 0.00048 -0.00093 -0.00045 -2.15564 D30 0.98165 0.00155 -0.00127 -0.00096 -0.00223 0.97942 D31 2.52049 -0.00106 0.00259 -0.00025 0.00233 2.52282 D32 -0.01399 0.00331 -0.00068 0.00148 0.00080 -0.01319 D33 3.13142 0.00119 0.00072 0.00151 0.00223 3.13365 D34 1.43951 -0.00146 -0.00074 0.00134 0.00059 1.44010 D35 0.09735 0.00105 -0.00426 -0.00005 -0.00432 0.09303 D36 -1.82710 -0.00025 -0.00442 -0.00020 -0.00463 -1.83173 D37 2.42731 0.00007 -0.00448 -0.00010 -0.00457 2.42274 D38 3.09692 -0.00053 -0.00036 0.00004 -0.00032 3.09660 D39 -0.94361 -0.00090 0.00078 -0.00044 0.00035 -0.94327 D40 -0.04284 -0.00003 -0.00044 0.00055 0.00011 -0.04273 D41 2.19982 -0.00040 0.00070 0.00007 0.00078 2.20059 D42 -0.00079 0.00008 0.00073 0.00059 0.00131 0.00052 D43 -3.14052 0.00060 -0.00013 0.00060 0.00047 -3.14005 D44 3.13885 -0.00046 0.00081 0.00004 0.00085 3.13970 D45 -0.00089 0.00007 -0.00004 0.00006 0.00002 -0.00087 D46 -1.21755 0.00009 -0.00409 -0.00052 -0.00460 -1.22215 D47 3.02712 0.00015 -0.00795 -0.00027 -0.00821 3.01891 D48 0.89824 0.00016 -0.00427 -0.00013 -0.00440 0.89384 D49 1.04193 -0.00008 -0.00286 -0.00097 -0.00382 1.03811 D50 -0.99659 -0.00002 -0.00672 -0.00071 -0.00742 -1.00401 D51 -3.12546 -0.00001 -0.00304 -0.00057 -0.00362 -3.12908 D52 -3.12196 0.00071 0.00014 0.00000 0.00014 -3.12182 D53 0.01789 0.00022 0.00094 -0.00002 0.00092 0.01881 D54 0.94539 0.00102 0.00066 -0.00030 0.00036 0.94575 D55 -2.19794 0.00052 0.00146 -0.00031 0.00114 -2.19680 D56 -2.43505 0.00114 -0.00008 0.00001 -0.00007 -2.43512 D57 -0.90807 -0.00137 -0.00398 -0.00019 -0.00416 -0.91223 D58 1.20775 0.00064 -0.00484 0.00002 -0.00482 1.20293 D59 -3.02948 0.00049 -0.00551 -0.00057 -0.00609 -3.03557 D60 1.61396 0.00107 0.00114 -0.00037 0.00078 1.61473 D61 3.14094 -0.00144 -0.00276 -0.00057 -0.00331 3.13762 D62 -1.02642 0.00056 -0.00362 -0.00036 -0.00398 -1.03040 D63 1.01952 0.00042 -0.00429 -0.00095 -0.00524 1.01428 D64 -0.63444 0.00376 0.00456 0.00008 0.00465 -0.62979 D65 -2.69348 0.00167 0.00271 0.00024 0.00298 -2.69050 D66 1.49977 0.00223 0.00203 0.00013 0.00220 1.50197 D67 1.10415 -0.00559 0.00366 -0.00002 0.00365 1.10779 D68 0.00770 0.00058 0.00559 0.00032 0.00591 0.01360 D69 -2.09748 -0.00439 0.00551 0.00080 0.00632 -2.09116 D70 2.11806 -0.00100 0.00877 0.00064 0.00941 2.12748 D71 -3.07446 -0.00355 0.00421 0.00009 0.00430 -3.07016 D72 2.11228 0.00263 0.00614 0.00042 0.00656 2.11884 D73 0.00710 -0.00235 0.00606 0.00090 0.00698 0.01408 D74 -2.06054 0.00104 0.00932 0.00075 0.01007 -2.05048 D75 -1.01601 -0.00409 0.00760 -0.00021 0.00739 -1.00862 D76 -2.11246 0.00208 0.00953 0.00013 0.00965 -2.10281 D77 2.06554 -0.00289 0.00945 0.00061 0.01007 2.07562 D78 -0.00210 0.00050 0.01271 0.00045 0.01316 0.01106 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.018445 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-3.835880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855695 -0.882030 -0.918061 2 6 0 -1.555613 -0.222354 -0.540491 3 6 0 -1.545739 -0.243902 0.984620 4 6 0 -2.834478 -0.916313 1.366662 5 8 0 -3.560439 -1.279861 0.224858 6 1 0 -0.690019 -0.755257 -0.997185 7 1 0 -0.665661 -0.763563 1.423637 8 8 0 -3.350512 -1.202327 2.434660 9 8 0 -3.390389 -1.136402 -1.984808 10 6 0 -0.301311 1.926268 0.917194 11 6 0 -1.516618 1.338878 1.545917 12 6 0 -1.514084 1.339402 -1.062638 13 6 0 -0.298861 1.926686 -0.428069 14 1 0 -1.486724 1.329679 -2.175403 15 1 0 0.506454 2.314263 -1.059781 16 1 0 0.502524 2.312984 1.551565 17 1 0 -1.492184 1.300869 2.656403 18 6 0 -2.763899 2.020080 1.004752 19 1 0 -2.804891 3.069498 1.395944 20 1 0 -3.674220 1.486718 1.385449 21 6 0 -2.758458 2.031125 -0.520698 22 1 0 -2.781895 3.086365 -0.896372 23 1 0 -3.671797 1.513482 -0.915325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505970 0.000000 3 C 2.396536 1.525295 0.000000 4 C 2.285079 2.398814 1.502977 0.000000 5 O 1.400428 2.392365 2.389448 1.401036 0.000000 6 H 2.170826 1.114364 2.218398 3.195687 3.163528 7 H 3.208400 2.223223 1.112349 2.174936 3.175433 8 O 3.404141 3.610199 2.505674 1.220129 2.221104 9 O 1.220062 2.507576 3.607879 3.404383 2.220838 10 C 4.216583 2.883521 2.502556 3.833956 4.623906 11 C 3.577255 2.606160 1.679612 2.618163 3.574940 12 C 2.599150 1.647253 2.588265 3.568359 3.564513 13 C 3.829670 2.492074 2.874343 4.211064 4.620189 14 H 2.889056 2.255325 3.530635 4.405354 4.107462 15 H 4.641165 3.310016 3.864619 5.242716 5.577422 16 H 5.252124 3.878217 3.324828 4.647380 5.583579 17 H 4.404657 3.541803 2.276850 2.895010 4.104906 18 C 3.482511 2.979303 2.570979 2.959453 3.483148 19 H 4.579495 4.018304 3.568371 3.986028 4.567189 20 H 3.403985 3.334467 2.772389 2.545599 3.002312 21 C 2.941739 2.554486 2.985367 3.500757 3.487357 22 H 3.969141 3.546554 4.019564 4.598426 4.574628 23 H 2.530713 2.762582 3.349375 3.436927 3.019137 6 7 8 9 10 6 H 0.000000 7 H 2.420959 0.000000 8 O 4.365278 2.902259 0.000000 9 O 2.900460 4.379572 4.420139 0.000000 10 C 3.317607 2.761236 4.624763 5.229146 0.000000 11 C 3.396474 2.271417 3.257416 4.701495 1.489057 12 C 2.251879 3.365092 4.697228 3.240451 2.394779 13 C 2.769425 3.286456 5.224798 4.622065 1.345266 14 H 2.523865 4.243689 5.580093 3.121189 3.365305 15 H 3.295060 4.124831 6.281218 5.286601 2.170588 16 H 4.163219 3.293351 5.289911 6.289593 1.094590 17 H 4.268469 2.542583 3.125467 5.575331 2.198670 18 C 4.001403 3.510945 3.573886 4.392418 2.465929 19 H 4.982821 4.389696 4.430025 5.427880 2.793580 20 H 4.428188 3.757213 2.904582 4.280182 3.433508 21 C 3.502771 3.996313 4.420394 3.546292 2.848877 22 H 4.375405 4.968182 5.460035 4.403035 3.284531 23 H 3.747650 4.437626 4.324493 2.871388 3.858587 11 12 13 14 15 11 C 0.000000 12 C 2.608557 0.000000 13 C 2.392713 1.491424 0.000000 14 H 3.721452 1.113144 2.195589 0.000000 15 H 3.440037 2.243420 1.094444 2.487323 0.000000 16 H 2.241841 3.442184 2.170345 4.337544 2.611349 17 H 1.111405 3.719306 3.365953 4.831895 4.339533 18 C 1.520725 2.509873 2.852738 3.495886 3.878665 19 H 2.162680 3.271703 3.303518 4.185577 4.191177 20 H 2.168606 3.268183 3.856873 4.182041 4.913452 21 C 2.508440 1.523367 2.463555 2.201677 3.321208 22 H 3.258744 2.164918 2.780220 2.529690 3.381727 23 H 3.276125 2.169731 3.432907 2.529055 4.256747 16 17 18 19 20 16 H 0.000000 17 H 2.494776 0.000000 18 C 3.324804 2.205102 0.000000 19 H 3.396399 2.537717 1.120709 0.000000 20 H 4.260927 2.532024 1.121646 1.805833 0.000000 21 C 3.873980 3.497241 1.525500 2.180342 2.183666 22 H 4.168684 4.180139 2.179807 2.292493 2.926059 23 H 4.914235 4.189649 2.183487 2.917991 2.300931 21 22 23 21 C 0.000000 22 H 1.120362 0.000000 23 H 1.121549 1.807276 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 -1.417841 1.141841 -0.206383 2 6 0 -0.127140 0.759879 -0.881764 3 6 0 -0.132647 -0.765406 -0.880231 4 6 0 -1.424017 -1.143226 -0.210488 5 8 0 -2.144710 0.000982 0.155971 6 1 0 -0.064558 1.202136 -1.902695 7 1 0 -0.047139 -1.218738 -1.892406 8 8 0 -1.950965 -2.209627 0.061229 9 8 0 -1.938665 2.210490 0.067995 10 6 0 2.357489 -0.684139 -0.644852 11 6 0 1.178965 -1.308301 0.017564 12 6 0 1.169927 1.299942 -0.021886 13 6 0 2.353608 0.660955 -0.666044 14 1 0 1.173119 2.412210 -0.065911 15 1 0 3.132299 1.289600 -1.109050 16 1 0 3.139927 -1.321429 -1.068857 17 1 0 1.166684 -2.419337 -0.008282 18 6 0 1.012978 -0.747489 1.421324 19 1 0 1.847878 -1.125912 2.066094 20 1 0 0.053580 -1.125878 1.862308 21 6 0 1.018747 0.777867 1.401220 22 1 0 1.865322 1.166127 2.023937 23 1 0 0.067195 1.174928 1.842539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828530 0.8921363 0.6704123 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 473.7183601588 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) = -0.145215394390 A.U. after 11 cycles Convg = 0.3808D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083641 -0.000267606 -0.000164327 2 6 0.001207542 0.045569881 -0.015157418 3 6 0.000955331 0.052286836 0.018564237 4 6 -0.000060286 0.000043830 0.000111574 5 8 -0.000035003 0.000141419 0.000031872 6 1 0.000006344 0.000043050 -0.000004171 7 1 -0.000015050 -0.000039114 0.000008763 8 8 0.000050646 -0.000046510 -0.000070024 9 8 0.000020579 -0.000025896 -0.000027946 10 6 -0.000008384 -0.000009589 -0.000028969 11 6 -0.000914744 -0.052276134 -0.018568296 12 6 -0.001238309 -0.045569666 0.015209042 13 6 -0.000000878 -0.000023853 0.000005021 14 1 0.000005596 0.000035146 -0.000000754 15 1 0.000003452 0.000004889 -0.000000423 16 1 0.000006898 0.000009532 -0.000007930 17 1 -0.000007631 0.000011769 -0.000013541 18 6 -0.000029145 0.000138879 -0.000000079 19 1 0.000026983 -0.000031216 -0.000024951 20 1 -0.000001685 -0.000082762 -0.000067347 21 6 0.000072455 -0.000028703 0.000279914 22 1 -0.000020198 -0.000049281 -0.000106976 23 1 -0.000108155 0.000165099 0.000032728 ------------------------------------------------------------------- Cartesian Forces: Max 0.052286836 RMS 0.012496648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048082288 RMS 0.005462629 Search for a local minimum. Step number 28 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -8.46D-06 DEPred=-3.84D-06 R= 2.21D+00 SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D+00 1.4071D-01 Trust test= 2.21D+00 RLast= 4.69D-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 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00322 0.00620 0.01327 0.01917 0.02106 Eigenvalues --- 0.02405 0.02481 0.02655 0.02829 0.03165 Eigenvalues --- 0.03336 0.03654 0.04157 0.04596 0.04774 Eigenvalues --- 0.04867 0.05426 0.06210 0.06829 0.07015 Eigenvalues --- 0.08216 0.08585 0.09071 0.10442 0.10932 Eigenvalues --- 0.11402 0.11665 0.12531 0.14070 0.15888 Eigenvalues --- 0.16014 0.16318 0.18031 0.18346 0.19545 Eigenvalues --- 0.20679 0.24349 0.26053 0.29177 0.29471 Eigenvalues --- 0.30640 0.30981 0.31932 0.32500 0.33502 Eigenvalues --- 0.33740 0.33873 0.33876 0.34930 0.35262 Eigenvalues --- 0.36842 0.40358 0.41515 0.45287 0.49769 Eigenvalues --- 0.51459 0.56713 0.64669 0.79807 0.96808 Eigenvalues --- 1.273911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.47612993D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50936 -0.50057 -0.78529 1.72960 -0.95309 Iteration 1 RMS(Cart)= 0.00073147 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000403 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84587 0.00351 -0.00003 -0.00007 -0.00010 2.84577 R2 2.64643 -0.00078 -0.00003 0.00011 0.00008 2.64651 R3 2.30558 0.00002 -0.00008 0.00008 0.00001 2.30559 R4 5.55908 -0.00927 0.00077 0.00069 0.00147 5.56056 R5 4.78236 0.00001 0.00419 0.00179 0.00598 4.78834 R6 2.88239 0.00121 0.00006 -0.00006 -0.00001 2.88238 R7 2.10584 -0.00001 -0.00010 0.00002 -0.00008 2.10577 R8 3.11286 -0.04136 0.00000 0.00000 0.00000 3.11286 R9 2.84022 0.00209 0.00003 -0.00003 0.00000 2.84021 R10 2.10204 0.00001 -0.00002 0.00002 0.00000 2.10203 R11 3.17401 -0.04808 0.00000 0.00000 0.00000 3.17401 R12 2.64757 0.00152 -0.00006 0.00008 0.00002 2.64759 R13 2.30571 -0.00007 -0.00003 -0.00004 -0.00007 2.30564 R14 4.81049 -0.00492 -0.00445 0.00100 -0.00344 4.80704 R15 2.81391 -0.00005 -0.00005 0.00002 -0.00003 2.81387 R16 2.54218 -0.00084 -0.00006 0.00000 -0.00007 2.54212 R17 2.06848 0.00000 0.00002 0.00000 0.00002 2.06850 R18 2.10025 -0.00001 -0.00007 0.00002 -0.00004 2.10021 R19 2.87375 0.00248 0.00012 0.00002 0.00014 2.87389 R20 2.81838 -0.00064 0.00001 0.00001 0.00003 2.81841 R21 2.10354 0.00000 0.00007 -0.00006 0.00001 2.10355 R22 2.87875 0.00222 -0.00020 0.00002 -0.00018 2.87857 R23 2.06820 0.00000 0.00003 -0.00001 0.00002 2.06822 R24 2.11783 -0.00004 -0.00023 -0.00004 -0.00026 2.11757 R25 2.11960 -0.00038 0.00011 -0.00014 -0.00003 2.11957 R26 2.88278 -0.00091 0.00027 -0.00047 -0.00020 2.88258 R27 2.11718 -0.00001 0.00006 0.00001 0.00008 2.11725 R28 2.11942 0.00194 0.00005 -0.00007 -0.00002 2.11940 A1 1.93292 0.00030 -0.00003 -0.00012 -0.00016 1.93276 A2 2.33073 -0.00054 0.00002 -0.00008 -0.00006 2.33067 A3 1.05160 -0.00690 -0.00001 -0.00008 -0.00009 1.05151 A4 1.43385 -0.00543 0.00006 -0.00009 -0.00002 1.43383 A5 2.01950 0.00026 0.00002 0.00021 0.00023 2.01972 A6 1.75963 0.00153 -0.00058 -0.00042 -0.00100 1.75863 A7 1.67673 0.00118 -0.00062 -0.00058 -0.00119 1.67554 A8 1.91671 0.00266 -0.00054 0.00020 -0.00035 1.91636 A9 1.62780 0.00196 -0.00066 0.00036 -0.00031 1.62749 A10 1.82356 0.00046 0.00006 0.00009 0.00015 1.82371 A11 1.93729 -0.00003 0.00040 0.00000 0.00039 1.93768 A12 1.98012 -0.00032 0.00004 -0.00004 0.00000 1.98012 A13 1.82857 -0.00164 -0.00009 0.00005 -0.00003 1.82854 A14 1.98925 -0.00033 -0.00003 0.00004 0.00001 1.98926 A15 1.94882 0.00041 -0.00019 -0.00016 -0.00036 1.94846 A16 1.93182 0.00172 0.00004 -0.00010 -0.00006 1.93176 A17 2.33231 -0.00096 0.00003 0.00003 0.00007 2.33238 A18 1.43276 -0.00517 0.00015 -0.00019 -0.00003 1.43273 A19 2.01904 -0.00075 -0.00008 0.00007 -0.00001 2.01903 A20 1.65092 0.00194 -0.00095 0.00003 -0.00092 1.65000 A21 1.64618 0.00155 0.00123 0.00025 0.00147 1.64765 A22 1.90778 -0.00080 0.00003 0.00009 0.00013 1.90791 A23 2.00847 -0.00039 0.00011 -0.00001 0.00011 2.00858 A24 2.08751 0.00021 0.00017 -0.00006 0.00011 2.08762 A25 2.18720 0.00018 -0.00028 0.00007 -0.00021 2.18699 A26 2.00141 -0.00038 0.00005 -0.00002 0.00003 2.00144 A27 1.92032 0.00111 0.00012 -0.00001 0.00012 1.92043 A28 1.97025 -0.00074 -0.00013 0.00002 -0.00011 1.97014 A29 1.99188 -0.00007 -0.00014 -0.00005 -0.00020 1.99168 A30 1.91284 0.00101 -0.00014 -0.00024 -0.00038 1.91246 A31 1.96024 -0.00082 0.00029 -0.00031 -0.00001 1.96023 A32 2.00851 -0.00092 0.00002 -0.00010 -0.00007 2.00844 A33 2.18787 0.00046 -0.00006 0.00006 0.00000 2.18787 A34 2.08681 0.00046 0.00004 0.00004 0.00007 2.08688 A35 1.90206 0.00267 0.00005 0.00007 0.00011 1.90217 A36 1.90908 -0.00125 -0.00029 0.00014 -0.00015 1.90894 A37 1.93496 -0.00126 -0.00003 -0.00003 -0.00005 1.93491 A38 1.87246 -0.00086 0.00131 -0.00024 0.00108 1.87354 A39 1.92026 -0.00067 -0.00003 0.00004 0.00002 1.92028 A40 1.92382 0.00140 -0.00096 0.00001 -0.00096 1.92286 A41 1.75041 -0.00553 0.00171 -0.00018 0.00153 1.75194 A42 1.08069 -0.00557 -0.00040 -0.00032 -0.00072 1.07997 A43 1.69893 -0.00053 -0.00049 0.00021 -0.00028 1.69866 A44 2.66103 0.00106 0.00039 -0.00033 0.00006 2.66109 A45 1.93410 -0.00069 0.00002 0.00010 0.00013 1.93423 A46 1.90232 0.00455 0.00005 -0.00054 -0.00051 1.90181 A47 1.90759 -0.00048 0.00083 0.00025 0.00109 1.90868 A48 1.91989 -0.00040 0.00015 0.00020 0.00035 1.92025 A49 1.92368 -0.00091 -0.00009 0.00000 -0.00009 1.92358 A50 1.87517 -0.00203 -0.00098 -0.00003 -0.00100 1.87417 D1 -0.01136 0.00141 0.00070 0.00033 0.00103 -0.01033 D2 2.12920 0.00129 0.00101 0.00034 0.00134 2.13053 D3 3.14055 -0.00175 -0.00081 0.00013 -0.00068 3.13987 D4 -1.00208 -0.00187 -0.00051 0.00013 -0.00038 -1.00245 D5 1.57413 0.00053 0.00002 -0.00014 -0.00012 1.57401 D6 -2.56849 0.00041 0.00032 -0.00013 0.00019 -2.56831 D7 1.62140 0.00063 0.00006 -0.00031 -0.00024 1.62117 D8 -2.52122 0.00051 0.00037 -0.00030 0.00007 -2.52115 D9 0.01544 -0.00296 -0.00101 -0.00050 -0.00151 0.01393 D10 -3.13445 -0.00042 0.00021 -0.00034 -0.00013 -3.13459 D11 -1.06855 0.00391 -0.00081 -0.00028 -0.00109 -1.06964 D12 -1.44862 0.00240 -0.00084 -0.00019 -0.00104 -1.44966 D13 0.55596 -0.00103 0.00025 0.00030 0.00055 0.55651 D14 -1.35896 -0.00082 -0.00005 0.00027 0.00022 -1.35874 D15 1.89942 -0.00293 -0.00090 -0.00134 -0.00223 1.89719 D16 2.43795 -0.00162 0.00053 0.00038 0.00090 2.43885 D17 0.52303 -0.00141 0.00022 0.00036 0.00057 0.52361 D18 -2.50177 -0.00352 -0.00063 -0.00126 -0.00187 -2.50364 D19 -1.70599 0.00074 -0.00001 0.00048 0.00046 -1.70553 D20 2.66228 0.00095 -0.00032 0.00045 0.00013 2.66241 D21 -0.36252 -0.00116 -0.00117 -0.00116 -0.00232 -0.36484 D22 0.00324 0.00053 -0.00015 -0.00005 -0.00020 0.00305 D23 2.13852 -0.00029 -0.00046 -0.00020 -0.00066 2.13786 D24 -2.10913 0.00044 -0.00069 -0.00008 -0.00078 -2.10990 D25 0.02616 -0.00038 -0.00101 -0.00023 -0.00124 0.02491 D26 0.00575 -0.00234 -0.00045 -0.00025 -0.00069 0.00506 D27 3.14081 0.00035 -0.00132 -0.00039 -0.00170 3.13910 D28 -1.59898 -0.00228 0.00053 -0.00022 0.00030 -1.59867 D29 -2.15564 -0.00110 -0.00024 -0.00023 -0.00047 -2.15611 D30 0.97942 0.00158 -0.00111 -0.00037 -0.00148 0.97794 D31 2.52282 -0.00105 0.00073 -0.00020 0.00053 2.52335 D32 -0.01319 0.00332 0.00091 0.00047 0.00137 -0.01182 D33 3.13365 0.00116 0.00161 0.00058 0.00219 3.13583 D34 1.44010 -0.00143 0.00072 0.00027 0.00100 1.44110 D35 0.09303 0.00107 -0.00118 0.00020 -0.00098 0.09205 D36 -1.83173 -0.00026 -0.00134 0.00031 -0.00102 -1.83275 D37 2.42274 0.00006 -0.00129 0.00020 -0.00109 2.42166 D38 3.09660 -0.00051 0.00001 0.00029 0.00030 3.09690 D39 -0.94327 -0.00088 -0.00002 0.00029 0.00027 -0.94299 D40 -0.04273 -0.00004 0.00012 -0.00018 -0.00005 -0.04278 D41 2.20059 -0.00041 0.00010 -0.00018 -0.00008 2.20051 D42 0.00052 0.00002 0.00045 -0.00056 -0.00012 0.00041 D43 -3.14005 0.00056 0.00010 -0.00041 -0.00032 -3.14037 D44 3.13970 -0.00048 0.00032 -0.00006 0.00026 3.13996 D45 -0.00087 0.00006 -0.00003 0.00009 0.00006 -0.00081 D46 -1.22215 0.00005 -0.00090 -0.00004 -0.00094 -1.22309 D47 3.01891 0.00027 -0.00234 0.00013 -0.00221 3.01670 D48 0.89384 0.00017 -0.00092 0.00004 -0.00088 0.89297 D49 1.03811 -0.00014 -0.00083 -0.00006 -0.00089 1.03722 D50 -1.00401 0.00008 -0.00227 0.00011 -0.00216 -1.00617 D51 -3.12908 -0.00002 -0.00085 0.00002 -0.00083 -3.12991 D52 -3.12182 0.00068 0.00004 -0.00018 -0.00014 -3.12196 D53 0.01881 0.00017 0.00037 -0.00032 0.00004 0.01886 D54 0.94575 0.00100 -0.00013 0.00048 0.00035 0.94610 D55 -2.19680 0.00050 0.00020 0.00033 0.00053 -2.19627 D56 -2.43512 0.00111 0.00002 -0.00029 -0.00027 -2.43539 D57 -0.91223 -0.00140 -0.00075 -0.00022 -0.00097 -0.91320 D58 1.20293 0.00062 -0.00052 -0.00025 -0.00078 1.20216 D59 -3.03557 0.00050 -0.00120 -0.00046 -0.00166 -3.03723 D60 1.61473 0.00103 0.00010 0.00021 0.00031 1.61504 D61 3.13762 -0.00148 -0.00067 0.00028 -0.00039 3.13723 D62 -1.03040 0.00054 -0.00044 0.00024 -0.00020 -1.03060 D63 1.01428 0.00042 -0.00112 0.00004 -0.00108 1.01320 D64 -0.62979 0.00370 0.00135 -0.00010 0.00125 -0.62854 D65 -2.69050 0.00169 0.00072 -0.00012 0.00059 -2.68991 D66 1.50197 0.00222 0.00051 -0.00004 0.00047 1.50244 D67 1.10779 -0.00555 0.00056 -0.00028 0.00029 1.10808 D68 0.01360 0.00058 0.00117 0.00000 0.00117 0.01477 D69 -2.09116 -0.00439 0.00100 0.00047 0.00148 -2.08967 D70 2.12748 -0.00109 0.00218 0.00038 0.00256 2.13003 D71 -3.07016 -0.00346 0.00058 -0.00018 0.00040 -3.06976 D72 2.11884 0.00266 0.00119 0.00010 0.00128 2.12012 D73 0.01408 -0.00231 0.00102 0.00057 0.00160 0.01568 D74 -2.05048 0.00100 0.00220 0.00048 0.00267 -2.04780 D75 -1.00862 -0.00408 0.00159 -0.00044 0.00115 -1.00747 D76 -2.10281 0.00205 0.00220 -0.00017 0.00203 -2.10078 D77 2.07562 -0.00292 0.00203 0.00031 0.00235 2.07796 D78 0.01106 0.00038 0.00321 0.00022 0.00342 0.01448 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004554 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-9.042683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855158 -0.882462 -0.918064 2 6 0 -1.555377 -0.222580 -0.540033 3 6 0 -1.545922 -0.243899 0.985080 4 6 0 -2.834802 -0.916204 1.366821 5 8 0 -3.560788 -1.279038 0.224797 6 1 0 -0.689293 -0.754894 -0.996383 7 1 0 -0.666229 -0.763939 1.424418 8 8 0 -3.350530 -1.203415 2.434605 9 8 0 -3.389602 -1.136437 -1.985034 10 6 0 -0.301252 1.926185 0.916756 11 6 0 -1.516396 1.339021 1.545960 12 6 0 -1.514529 1.339052 -1.062602 13 6 0 -0.299114 1.926455 -0.428474 14 1 0 -1.487365 1.329396 -2.175377 15 1 0 0.505976 2.314140 -1.060423 16 1 0 0.502754 2.313259 1.550715 17 1 0 -1.491762 1.301445 2.656433 18 6 0 -2.763967 2.019927 1.004887 19 1 0 -2.805565 3.069060 1.396376 20 1 0 -3.673965 1.485110 1.384260 21 6 0 -2.758316 2.031461 -0.520452 22 1 0 -2.780571 3.086753 -0.896174 23 1 0 -3.672738 1.515892 -0.915261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505915 0.000000 3 C 2.396627 1.525291 0.000000 4 C 2.285225 2.398778 1.502975 0.000000 5 O 1.400470 2.392225 2.389400 1.401044 0.000000 6 H 2.171031 1.114323 2.218361 3.195930 3.164094 7 H 3.208220 2.223223 1.112348 2.174675 3.175357 8 O 3.404232 3.610136 2.505674 1.220093 2.221077 9 O 1.220065 2.507497 3.607958 3.404591 2.221034 10 C 4.216337 2.883099 2.502626 3.834138 4.623510 11 C 3.577525 2.606048 1.679612 2.618459 3.574808 12 C 2.598712 1.647253 2.588383 3.568109 3.563562 13 C 3.829239 2.491785 2.874561 4.211117 4.619575 14 H 2.888600 2.255572 3.530889 4.405165 4.106562 15 H 4.640662 3.309823 3.864962 5.242846 5.576853 16 H 5.251959 3.877836 3.325067 4.647852 5.583461 17 H 4.405148 3.541764 2.276937 2.895656 4.105194 18 C 3.482803 2.979312 2.570785 2.959203 3.482332 19 H 4.579697 4.018401 3.568132 3.985481 4.566062 20 H 3.402431 3.332795 2.770810 2.543778 2.999614 21 C 2.942519 2.555023 2.985597 3.500912 3.486942 22 H 3.969976 3.546776 4.019542 4.598669 4.574434 23 H 2.533880 2.765194 3.351345 3.438769 3.020580 6 7 8 9 10 6 H 0.000000 7 H 2.420928 0.000000 8 O 4.365207 2.901567 0.000000 9 O 2.900806 4.379484 4.420320 0.000000 10 C 3.316454 2.761829 4.625620 5.228570 0.000000 11 C 3.395894 2.271563 3.258484 4.701565 1.489039 12 C 2.251669 3.365628 4.697393 3.239572 2.394708 13 C 2.768464 3.287279 5.225365 4.621180 1.345232 14 H 2.524126 4.244389 5.580184 3.120107 3.365161 15 H 3.294198 4.125902 6.281803 5.285538 2.170567 16 H 4.162001 3.294180 5.291130 6.289066 1.094603 17 H 4.267968 2.542671 3.127067 5.575687 2.198657 18 C 4.001123 3.510900 3.574644 4.392457 2.466074 19 H 4.982623 4.389696 4.430457 5.427821 2.794241 20 H 4.426437 3.755837 2.904479 4.278495 3.433409 21 C 3.503019 3.996700 4.421256 3.546703 2.848476 22 H 4.375127 4.968240 5.461179 4.403620 3.283391 23 H 3.750199 4.439687 4.326668 2.873922 3.858957 11 12 13 14 15 11 C 0.000000 12 C 2.608563 0.000000 13 C 2.392748 1.491440 0.000000 14 H 3.721463 1.113148 2.195470 0.000000 15 H 3.440070 2.243489 1.094454 2.487217 0.000000 16 H 2.241903 3.442083 2.170207 4.337317 2.611140 17 H 1.111382 3.719296 3.365962 4.831893 4.339531 18 C 1.520797 2.509820 2.852851 3.495801 3.878736 19 H 2.162722 3.272045 3.304227 4.185870 4.191905 20 H 2.168546 3.266746 3.856216 4.180488 4.912807 21 C 2.508366 1.523273 2.463160 2.201587 3.320704 22 H 3.258331 2.164490 2.778967 2.529238 3.380133 23 H 3.276996 2.170448 3.433199 2.529531 4.256750 16 17 18 19 20 16 H 0.000000 17 H 2.494890 0.000000 18 C 3.324971 2.205069 0.000000 19 H 3.397062 2.537378 1.120569 0.000000 20 H 4.261281 2.532620 1.121628 1.806423 0.000000 21 C 3.873463 3.497097 1.525393 2.180155 2.182852 22 H 4.167226 4.179638 2.180006 2.292755 2.926396 23 H 4.914424 4.190423 2.183320 2.916846 2.299728 21 22 23 21 C 0.000000 22 H 1.120403 0.000000 23 H 1.121541 1.806635 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 -1.417466 1.142343 -0.206850 2 6 0 -0.126961 0.759497 -0.881985 3 6 0 -0.133050 -0.765780 -0.880022 4 6 0 -1.424489 -1.142869 -0.210004 5 8 0 -2.144185 0.001807 0.156982 6 1 0 -0.063551 1.201422 -1.902964 7 1 0 -0.048320 -1.219433 -1.892118 8 8 0 -1.952582 -2.208898 0.060785 9 8 0 -1.937427 2.211391 0.067627 10 6 0 2.357201 -0.684488 -0.645120 11 6 0 1.178799 -1.308741 0.017385 12 6 0 1.169874 1.299514 -0.021727 13 6 0 2.353483 0.660575 -0.666103 14 1 0 1.173389 2.411795 -0.065522 15 1 0 3.132309 1.289204 -1.108917 16 1 0 3.139768 -1.321622 -1.069152 17 1 0 1.166600 -2.419756 -0.008406 18 6 0 1.012722 -0.748005 1.421244 19 1 0 1.846967 -1.127032 2.066263 20 1 0 0.052225 -1.124771 1.861179 21 6 0 1.019539 0.777242 1.401296 22 1 0 1.867028 1.165228 2.023013 23 1 0 0.069231 1.174836 1.844790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827860 0.8921554 0.6704217 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 473.7187700780 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) = -0.145216907344 A.U. after 10 cycles Convg = 0.6977D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005833 -0.000127030 -0.000100248 2 6 0.001178115 0.045580712 -0.015213449 3 6 0.000987243 0.052292055 0.018543043 4 6 -0.000013235 0.000020266 0.000016670 5 8 -0.000038991 0.000067461 -0.000026999 6 1 0.000012589 0.000012939 -0.000012712 7 1 0.000006452 -0.000019912 0.000007709 8 8 0.000001590 -0.000021858 -0.000007632 9 8 0.000034208 -0.000080399 0.000019691 10 6 0.000003829 0.000030229 0.000022473 11 6 -0.000971720 -0.052289425 -0.018557745 12 6 -0.001163531 -0.045558694 0.015205505 13 6 0.000027280 -0.000005463 -0.000028803 14 1 -0.000008345 -0.000002151 0.000000728 15 1 -0.000000307 -0.000007162 0.000001502 16 1 0.000000139 -0.000006504 0.000006210 17 1 0.000000495 0.000003350 -0.000002755 18 6 0.000033446 0.000018107 -0.000048239 19 1 -0.000015527 0.000006051 0.000027424 20 1 -0.000023526 -0.000017767 0.000039120 21 6 -0.000001244 0.000065914 0.000152164 22 1 -0.000000029 -0.000013608 -0.000061667 23 1 -0.000043098 0.000052890 0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.052292055 RMS 0.012497815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048086614 RMS 0.005462595 Search for a local minimum. Step number 29 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.51D-06 DEPred=-9.04D-07 R= 1.67D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D+00 3.9477D-02 Trust test= 1.67D+00 RLast= 1.32D-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 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00293 0.00683 0.01220 0.01906 0.02008 Eigenvalues --- 0.02336 0.02449 0.02502 0.02811 0.03097 Eigenvalues --- 0.03231 0.03449 0.04083 0.04168 0.04782 Eigenvalues --- 0.04870 0.05488 0.06329 0.06850 0.06964 Eigenvalues --- 0.08043 0.08632 0.09017 0.10375 0.10836 Eigenvalues --- 0.11191 0.11473 0.12492 0.14094 0.15640 Eigenvalues --- 0.15890 0.16026 0.18022 0.18408 0.19732 Eigenvalues --- 0.20784 0.24352 0.26036 0.29063 0.29350 Eigenvalues --- 0.30687 0.30989 0.31871 0.32468 0.33564 Eigenvalues --- 0.33736 0.33862 0.33888 0.35013 0.35371 Eigenvalues --- 0.36769 0.40297 0.41573 0.45370 0.49741 Eigenvalues --- 0.51357 0.56178 0.64508 0.79770 0.96903 Eigenvalues --- 1.271751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.47355847D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50722 -0.38445 -0.33733 0.37605 -0.16149 Iteration 1 RMS(Cart)= 0.00047744 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84577 0.00348 -0.00004 0.00001 -0.00003 2.84574 R2 2.64651 -0.00081 0.00001 -0.00008 -0.00007 2.64644 R3 2.30559 -0.00002 -0.00004 0.00001 -0.00003 2.30556 R4 5.56056 -0.00924 0.00078 0.00085 0.00163 5.56219 R5 4.78834 -0.00004 0.00256 0.00111 0.00368 4.79202 R6 2.88238 0.00119 -0.00002 0.00001 -0.00002 2.88236 R7 2.10577 0.00001 -0.00003 0.00004 0.00000 2.10577 R8 3.11286 -0.04136 0.00000 0.00000 0.00000 3.11286 R9 2.84021 0.00213 0.00006 0.00002 0.00008 2.84029 R10 2.10203 0.00002 0.00002 0.00003 0.00005 2.10208 R11 3.17401 -0.04809 0.00000 0.00000 0.00000 3.17401 R12 2.64759 0.00155 0.00004 0.00001 0.00005 2.64764 R13 2.30564 0.00000 -0.00003 0.00000 -0.00003 2.30562 R14 4.80704 -0.00492 -0.00068 0.00014 -0.00053 4.80651 R15 2.81387 -0.00004 -0.00001 0.00003 0.00002 2.81390 R16 2.54212 -0.00078 -0.00006 0.00011 0.00005 2.54216 R17 2.06850 0.00000 -0.00001 0.00002 0.00001 2.06851 R18 2.10021 0.00000 -0.00001 -0.00001 -0.00003 2.10018 R19 2.87389 0.00246 0.00006 -0.00002 0.00004 2.87393 R20 2.81841 -0.00061 0.00002 0.00005 0.00007 2.81848 R21 2.10355 0.00000 -0.00001 0.00000 0.00000 2.10354 R22 2.87857 0.00229 -0.00007 0.00018 0.00011 2.87868 R23 2.06822 0.00000 -0.00001 0.00000 -0.00001 2.06821 R24 2.11757 0.00002 -0.00009 0.00005 -0.00004 2.11753 R25 2.11957 -0.00038 -0.00003 0.00010 0.00007 2.11964 R26 2.88258 -0.00083 -0.00010 0.00005 -0.00005 2.88252 R27 2.11725 0.00001 0.00003 0.00004 0.00007 2.11733 R28 2.11940 0.00194 0.00003 0.00002 0.00005 2.11946 A1 1.93276 0.00034 -0.00004 0.00002 -0.00002 1.93275 A2 2.33067 -0.00056 -0.00008 0.00002 -0.00006 2.33061 A3 1.05151 -0.00691 -0.00006 -0.00015 -0.00021 1.05130 A4 1.43383 -0.00545 -0.00004 -0.00019 -0.00023 1.43360 A5 2.01972 0.00024 0.00013 -0.00004 0.00008 2.01981 A6 1.75863 0.00155 -0.00059 -0.00030 -0.00089 1.75774 A7 1.67554 0.00122 -0.00077 -0.00040 -0.00117 1.67438 A8 1.91636 0.00269 -0.00011 0.00046 0.00034 1.91670 A9 1.62749 0.00197 -0.00003 0.00056 0.00053 1.62801 A10 1.82371 0.00047 0.00006 0.00003 0.00009 1.82380 A11 1.93768 -0.00003 0.00023 -0.00001 0.00022 1.93790 A12 1.98012 -0.00033 0.00002 0.00003 0.00004 1.98016 A13 1.82854 -0.00166 -0.00002 -0.00008 -0.00009 1.82845 A14 1.98926 -0.00033 0.00004 -0.00008 -0.00004 1.98922 A15 1.94846 0.00043 -0.00015 -0.00010 -0.00025 1.94820 A16 1.93176 0.00173 -0.00004 0.00007 0.00002 1.93178 A17 2.33238 -0.00096 0.00004 0.00001 0.00005 2.33242 A18 1.43273 -0.00515 -0.00010 -0.00005 -0.00014 1.43259 A19 2.01903 -0.00075 0.00000 -0.00008 -0.00007 2.01896 A20 1.65000 0.00196 -0.00035 0.00009 -0.00027 1.64973 A21 1.64765 0.00151 0.00069 0.00008 0.00077 1.64842 A22 1.90791 -0.00083 0.00004 -0.00004 0.00001 1.90792 A23 2.00858 -0.00039 0.00006 -0.00001 0.00005 2.00863 A24 2.08762 0.00019 0.00001 -0.00004 -0.00003 2.08759 A25 2.18699 0.00020 -0.00007 0.00005 -0.00002 2.18696 A26 2.00144 -0.00039 0.00000 -0.00005 -0.00005 2.00139 A27 1.92043 0.00112 -0.00008 0.00008 -0.00001 1.92043 A28 1.97014 -0.00074 -0.00006 -0.00003 -0.00008 1.97006 A29 1.99168 -0.00005 -0.00004 0.00015 0.00011 1.99179 A30 1.91246 0.00100 -0.00022 0.00012 -0.00010 1.91236 A31 1.96023 -0.00082 -0.00004 0.00011 0.00007 1.96029 A32 2.00844 -0.00092 -0.00001 -0.00008 -0.00009 2.00835 A33 2.18787 0.00046 0.00000 0.00005 0.00004 2.18791 A34 2.08688 0.00046 0.00001 0.00003 0.00004 2.08692 A35 1.90217 0.00267 0.00000 0.00004 0.00004 1.90221 A36 1.90894 -0.00127 0.00005 -0.00014 -0.00009 1.90885 A37 1.93491 -0.00125 -0.00001 -0.00008 -0.00008 1.93482 A38 1.87354 -0.00091 0.00033 -0.00011 0.00023 1.87377 A39 1.92028 -0.00065 0.00008 0.00016 0.00025 1.92053 A40 1.92286 0.00143 -0.00045 0.00012 -0.00033 1.92252 A41 1.75194 -0.00556 0.00042 0.00005 0.00047 1.75241 A42 1.07997 -0.00555 -0.00037 -0.00018 -0.00054 1.07942 A43 1.69866 -0.00055 0.00002 0.00003 0.00006 1.69871 A44 2.66109 0.00108 -0.00023 -0.00023 -0.00047 2.66063 A45 1.93423 -0.00071 0.00007 0.00001 0.00008 1.93431 A46 1.90181 0.00455 -0.00037 -0.00011 -0.00048 1.90133 A47 1.90868 -0.00050 0.00040 0.00004 0.00045 1.90913 A48 1.92025 -0.00041 0.00028 0.00022 0.00050 1.92075 A49 1.92358 -0.00090 0.00001 -0.00008 -0.00007 1.92351 A50 1.87417 -0.00201 -0.00042 -0.00008 -0.00050 1.87367 D1 -0.01033 0.00140 0.00063 0.00040 0.00103 -0.00930 D2 2.13053 0.00127 0.00082 0.00044 0.00126 2.13180 D3 3.13987 -0.00172 -0.00027 0.00050 0.00023 3.14009 D4 -1.00245 -0.00185 -0.00008 0.00054 0.00046 -1.00199 D5 1.57401 0.00052 -0.00009 -0.00003 -0.00012 1.57390 D6 -2.56831 0.00040 0.00010 0.00001 0.00011 -2.56819 D7 1.62117 0.00065 -0.00020 -0.00010 -0.00030 1.62086 D8 -2.52115 0.00053 -0.00002 -0.00006 -0.00007 -2.52123 D9 0.01393 -0.00295 -0.00092 -0.00051 -0.00143 0.01250 D10 -3.13459 -0.00045 -0.00019 -0.00059 -0.00078 -3.13537 D11 -1.06964 0.00392 -0.00066 -0.00025 -0.00091 -1.07055 D12 -1.44966 0.00241 -0.00059 -0.00016 -0.00075 -1.45041 D13 0.55651 -0.00109 0.00032 0.00005 0.00037 0.55687 D14 -1.35874 -0.00087 0.00023 0.00005 0.00028 -1.35846 D15 1.89719 -0.00295 -0.00109 -0.00037 -0.00145 1.89574 D16 2.43885 -0.00165 0.00060 0.00023 0.00083 2.43968 D17 0.52361 -0.00143 0.00051 0.00023 0.00074 0.52435 D18 -2.50364 -0.00351 -0.00081 -0.00018 -0.00099 -2.50464 D19 -1.70553 0.00071 0.00037 0.00023 0.00059 -1.70494 D20 2.66241 0.00092 0.00028 0.00023 0.00050 2.66291 D21 -0.36484 -0.00115 -0.00105 -0.00019 -0.00123 -0.36607 D22 0.00305 0.00054 -0.00012 -0.00015 -0.00027 0.00277 D23 2.13786 -0.00028 -0.00030 -0.00037 -0.00067 2.13719 D24 -2.10990 0.00046 -0.00046 -0.00017 -0.00063 -2.11053 D25 0.02491 -0.00036 -0.00064 -0.00039 -0.00103 0.02388 D26 0.00506 -0.00234 -0.00042 -0.00014 -0.00056 0.00450 D27 3.13910 0.00037 -0.00087 -0.00028 -0.00115 3.13795 D28 -1.59867 -0.00230 -0.00001 -0.00021 -0.00022 -1.59889 D29 -2.15611 -0.00110 -0.00037 0.00006 -0.00031 -2.15642 D30 0.97794 0.00160 -0.00082 -0.00008 -0.00090 0.97704 D31 2.52335 -0.00107 0.00004 -0.00001 0.00003 2.52338 D32 -0.01182 0.00331 0.00084 0.00040 0.00124 -0.01058 D33 3.13583 0.00114 0.00120 0.00051 0.00171 3.13754 D34 1.44110 -0.00141 0.00060 0.00039 0.00099 1.44208 D35 0.09205 0.00107 -0.00028 0.00023 -0.00005 0.09201 D36 -1.83275 -0.00027 -0.00028 0.00018 -0.00010 -1.83285 D37 2.42166 0.00006 -0.00032 0.00023 -0.00009 2.42157 D38 3.09690 -0.00053 0.00020 -0.00025 -0.00005 3.09685 D39 -0.94299 -0.00089 0.00005 -0.00025 -0.00020 -0.94319 D40 -0.04278 -0.00004 0.00006 0.00009 0.00015 -0.04263 D41 2.20051 -0.00041 -0.00009 0.00008 -0.00001 2.20051 D42 0.00041 0.00002 -0.00007 0.00029 0.00022 0.00063 D43 -3.14037 0.00057 -0.00009 0.00024 0.00015 -3.14021 D44 3.13996 -0.00049 0.00007 -0.00006 0.00001 3.13997 D45 -0.00081 0.00006 0.00006 -0.00011 -0.00005 -0.00087 D46 -1.22309 0.00003 -0.00029 -0.00015 -0.00043 -1.22352 D47 3.01670 0.00031 -0.00072 0.00004 -0.00068 3.01602 D48 0.89297 0.00018 -0.00019 0.00003 -0.00015 0.89281 D49 1.03722 -0.00017 -0.00041 -0.00017 -0.00057 1.03665 D50 -1.00617 0.00012 -0.00083 0.00002 -0.00082 -1.00699 D51 -3.12991 -0.00002 -0.00030 0.00001 -0.00029 -3.13020 D52 -3.12196 0.00069 -0.00009 0.00010 0.00001 -3.12196 D53 0.01886 0.00017 -0.00007 0.00014 0.00007 0.01893 D54 0.94610 0.00100 0.00017 -0.00026 -0.00009 0.94601 D55 -2.19627 0.00048 0.00019 -0.00021 -0.00003 -2.19629 D56 -2.43539 0.00113 -0.00014 0.00006 -0.00008 -2.43547 D57 -0.91320 -0.00140 -0.00030 0.00002 -0.00028 -0.91347 D58 1.20216 0.00062 -0.00014 0.00023 0.00008 1.20224 D59 -3.03723 0.00052 -0.00063 0.00009 -0.00054 -3.03777 D60 1.61504 0.00103 0.00011 -0.00032 -0.00020 1.61484 D61 3.13723 -0.00150 -0.00005 -0.00035 -0.00040 3.13684 D62 -1.03060 0.00052 0.00011 -0.00015 -0.00004 -1.03064 D63 1.01320 0.00042 -0.00037 -0.00029 -0.00066 1.01254 D64 -0.62854 0.00366 0.00040 -0.00009 0.00031 -0.62823 D65 -2.68991 0.00168 0.00019 -0.00001 0.00018 -2.68973 D66 1.50244 0.00219 0.00014 -0.00020 -0.00007 1.50237 D67 1.10808 -0.00554 -0.00010 -0.00016 -0.00025 1.10783 D68 0.01477 0.00057 0.00030 0.00002 0.00032 0.01509 D69 -2.08967 -0.00440 0.00052 0.00002 0.00054 -2.08913 D70 2.13003 -0.00113 0.00086 0.00003 0.00089 2.13092 D71 -3.06976 -0.00344 -0.00004 -0.00005 -0.00009 -3.06984 D72 2.12012 0.00267 0.00035 0.00013 0.00048 2.12060 D73 0.01568 -0.00229 0.00057 0.00013 0.00070 0.01638 D74 -2.04780 0.00097 0.00091 0.00014 0.00105 -2.04675 D75 -1.00747 -0.00407 0.00014 -0.00001 0.00014 -1.00733 D76 -2.10078 0.00204 0.00053 0.00017 0.00071 -2.10007 D77 2.07796 -0.00293 0.00076 0.00017 0.00093 2.07889 D78 0.01448 0.00034 0.00110 0.00018 0.00128 0.01576 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002231 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-3.686908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854685 -0.882957 -0.918209 2 6 0 -1.555256 -0.222619 -0.539831 3 6 0 -1.546113 -0.243803 0.985275 4 6 0 -2.835093 -0.916200 1.366688 5 8 0 -3.561100 -1.278507 0.224480 6 1 0 -0.688716 -0.754354 -0.995994 7 1 0 -0.666645 -0.764110 1.424809 8 8 0 -3.350681 -1.204319 2.434279 9 8 0 -3.388573 -1.137308 -1.985353 10 6 0 -0.301237 1.926212 0.916512 11 6 0 -1.516310 1.339169 1.545996 12 6 0 -1.514887 1.338970 -1.062568 13 6 0 -0.299210 1.926250 -0.428742 14 1 0 -1.488013 1.329015 -2.175344 15 1 0 0.505860 2.313687 -1.060861 16 1 0 0.502921 2.313235 1.550319 17 1 0 -1.491463 1.301791 2.656457 18 6 0 -2.763949 2.020181 1.005151 19 1 0 -2.805647 3.069170 1.396951 20 1 0 -3.673875 1.484947 1.384212 21 6 0 -2.758399 2.031797 -0.520162 22 1 0 -2.780063 3.086971 -0.896367 23 1 0 -3.673375 1.517073 -0.914868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505900 0.000000 3 C 2.396692 1.525281 0.000000 4 C 2.285223 2.398719 1.503018 0.000000 5 O 1.400435 2.392170 2.389476 1.401069 0.000000 6 H 2.171177 1.114323 2.218382 3.196152 3.164629 7 H 3.208018 2.223208 1.112373 2.174552 3.175416 8 O 3.404183 3.610071 2.505727 1.220080 2.221035 9 O 1.220052 2.507437 3.607997 3.404616 2.221050 10 C 4.216365 2.882876 2.502681 3.834370 4.623401 11 C 3.577905 2.606026 1.679612 2.618784 3.574885 12 C 2.598626 1.647253 2.588398 3.567915 3.562957 13 C 3.829057 2.491512 2.874603 4.211151 4.619209 14 H 2.888079 2.255437 3.530814 4.404726 4.105607 15 H 4.640275 3.309459 3.864974 5.242817 5.576389 16 H 5.251933 3.877548 3.325095 4.648151 5.583433 17 H 4.405648 3.541772 2.276993 2.896261 4.105587 18 C 3.483641 2.979607 2.570825 2.959409 3.482274 19 H 4.580577 4.018766 3.568150 3.985594 4.565927 20 H 3.402821 3.332608 2.770397 2.543496 2.999062 21 C 2.943384 2.555452 2.985688 3.500967 3.486679 22 H 3.970689 3.546922 4.019610 4.598894 4.574244 23 H 2.535825 2.766516 3.352085 3.439336 3.020925 6 7 8 9 10 6 H 0.000000 7 H 2.420923 0.000000 8 O 4.365237 2.901183 0.000000 9 O 2.900812 4.379198 4.420303 0.000000 10 C 3.315608 2.762196 4.626332 5.228539 0.000000 11 C 3.395506 2.271651 3.259339 4.701993 1.489050 12 C 2.251443 3.365933 4.697488 3.239472 2.394694 13 C 2.767513 3.287658 5.225784 4.620886 1.345255 14 H 2.523920 4.244635 5.579959 3.119451 3.365213 15 H 3.293038 4.126277 6.282139 5.284946 2.170610 16 H 4.160987 3.294494 5.291957 6.288955 1.094608 17 H 4.267614 2.542682 3.128361 5.576256 2.198624 18 C 4.001151 3.510993 3.575480 4.393518 2.466098 19 H 4.982662 4.389778 4.431232 5.429018 2.794503 20 H 4.426175 3.755442 2.905038 4.279204 3.433387 21 C 3.503233 3.996930 4.421760 3.547835 2.848302 22 H 4.374864 4.968422 5.462048 4.404623 3.283058 23 H 3.751553 4.440531 4.327458 2.876245 3.859101 11 12 13 14 15 11 C 0.000000 12 C 2.608564 0.000000 13 C 2.392819 1.491477 0.000000 14 H 3.721462 1.113146 2.195578 0.000000 15 H 3.440140 2.243545 1.094450 2.487405 0.000000 16 H 2.241900 3.442081 2.170220 4.337405 2.611182 17 H 1.111367 3.719284 3.365986 4.831879 4.339549 18 C 1.520821 2.509913 2.853035 3.495893 3.878943 19 H 2.162755 3.272443 3.304791 4.186358 4.192574 20 H 2.168528 3.266385 3.856153 4.180042 4.912777 21 C 2.508292 1.523331 2.463150 2.201684 3.320724 22 H 3.258377 2.164209 2.778592 2.528949 3.379692 23 H 3.277260 2.170853 3.433472 2.529816 4.256984 16 17 18 19 20 16 H 0.000000 17 H 2.494819 0.000000 18 C 3.324985 2.205021 0.000000 19 H 3.397290 2.537137 1.120547 0.000000 20 H 4.261370 2.532800 1.121663 1.806584 0.000000 21 C 3.873281 3.496990 1.525366 2.180297 2.182609 22 H 4.166884 4.179702 2.180383 2.293529 2.926845 23 H 4.914516 4.190638 2.183265 2.916584 2.299305 21 22 23 21 C 0.000000 22 H 1.120442 0.000000 23 H 1.121568 1.806357 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 -1.417625 1.142414 -0.206896 2 6 0 -0.127044 0.759475 -0.881798 3 6 0 -0.133135 -0.765793 -0.879924 4 6 0 -1.424578 -1.142797 -0.209771 5 8 0 -2.143847 0.001935 0.157971 6 1 0 -0.063088 1.201500 -1.902700 7 1 0 -0.048900 -1.219358 -1.892128 8 8 0 -1.953241 -2.208743 0.060170 9 8 0 -1.937575 2.211526 0.067289 10 6 0 2.357213 -0.684017 -0.645629 11 6 0 1.179090 -1.308786 0.016915 12 6 0 1.169598 1.299482 -0.021242 13 6 0 2.353178 0.661073 -0.666282 14 1 0 1.172644 2.411776 -0.064666 15 1 0 3.131687 1.290028 -1.109181 16 1 0 3.139783 -1.320849 -1.070123 17 1 0 1.167222 -2.419782 -0.009241 18 6 0 1.013270 -0.748673 1.421077 19 1 0 1.847465 -1.128151 2.065855 20 1 0 0.052563 -1.125297 1.860765 21 6 0 1.020024 0.776555 1.401681 22 1 0 1.867842 1.164883 2.022807 23 1 0 0.070143 1.173896 1.846385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827332 0.8920561 0.6703817 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 473.7104234544 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) = -0.145217483515 A.U. after 10 cycles Convg = 0.5180D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018780 -0.000017139 -0.000078830 2 6 0.001164481 0.045576109 -0.015232704 3 6 0.000980264 0.052263598 0.018537266 4 6 0.000005084 0.000028089 -0.000008296 5 8 -0.000017614 0.000017720 -0.000006289 6 1 0.000003437 -0.000007949 -0.000007207 7 1 0.000005558 -0.000000206 0.000004669 8 8 -0.000013995 0.000001746 0.000017975 9 8 0.000024133 -0.000107797 -0.000005496 10 6 0.000017332 0.000007478 -0.000002221 11 6 -0.000994356 -0.052276462 -0.018561344 12 6 -0.001158852 -0.045560537 0.015243438 13 6 -0.000006335 0.000017696 -0.000001898 14 1 -0.000010323 0.000015599 0.000002399 15 1 -0.000002120 -0.000006700 0.000003334 16 1 -0.000003704 -0.000004902 0.000003635 17 1 0.000003461 -0.000006050 0.000006140 18 6 0.000036348 -0.000035320 -0.000076003 19 1 -0.000022257 0.000006926 0.000015920 20 1 -0.000013218 0.000010555 0.000060646 21 6 0.000015038 0.000074540 0.000063231 22 1 0.000000453 -0.000004874 -0.000000398 23 1 0.000005964 0.000007879 0.000022033 ------------------------------------------------------------------- Cartesian Forces: Max 0.052276462 RMS 0.012496088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048095075 RMS 0.005461907 Search for a local minimum. Step number 30 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.76D-07 DEPred=-3.69D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.41D-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= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00264 0.00691 0.00880 0.01897 0.01948 Eigenvalues --- 0.02212 0.02432 0.02484 0.02837 0.02936 Eigenvalues --- 0.03214 0.03493 0.03964 0.04124 0.04757 Eigenvalues --- 0.04861 0.05560 0.06681 0.06911 0.06990 Eigenvalues --- 0.07971 0.08653 0.09067 0.10067 0.10640 Eigenvalues --- 0.11106 0.11601 0.12643 0.14231 0.15389 Eigenvalues --- 0.15869 0.16008 0.18103 0.18463 0.19868 Eigenvalues --- 0.20810 0.24313 0.25971 0.28691 0.29445 Eigenvalues --- 0.30651 0.31025 0.31884 0.32372 0.33516 Eigenvalues --- 0.33744 0.33864 0.33896 0.34848 0.35370 Eigenvalues --- 0.36496 0.40213 0.41631 0.45427 0.49667 Eigenvalues --- 0.51246 0.55992 0.64129 0.79706 0.97024 Eigenvalues --- 1.276651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.47272582D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55489 -0.33694 -0.32871 0.11864 -0.00788 Iteration 1 RMS(Cart)= 0.00053445 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84574 0.00346 -0.00001 -0.00001 -0.00002 2.84571 R2 2.64644 -0.00079 -0.00003 0.00001 -0.00001 2.64642 R3 2.30556 0.00002 0.00001 -0.00002 -0.00001 2.30555 R4 5.56219 -0.00925 0.00099 0.00078 0.00178 5.56397 R5 4.79202 -0.00007 0.00175 0.00082 0.00258 4.79459 R6 2.88236 0.00119 -0.00002 -0.00002 -0.00005 2.88231 R7 2.10577 0.00001 0.00001 0.00002 0.00002 2.10579 R8 3.11286 -0.04134 0.00000 0.00000 0.00000 3.11286 R9 2.84029 0.00212 0.00003 0.00005 0.00008 2.84037 R10 2.10208 0.00001 0.00004 0.00001 0.00005 2.10213 R11 3.17401 -0.04810 0.00000 0.00000 0.00000 3.17401 R12 2.64764 0.00155 0.00005 0.00003 0.00008 2.64772 R13 2.30562 0.00002 -0.00003 0.00002 -0.00001 2.30561 R14 4.80651 -0.00494 0.00095 -0.00026 0.00070 4.80721 R15 2.81390 -0.00005 0.00004 -0.00003 0.00001 2.81391 R16 2.54216 -0.00081 0.00004 -0.00007 -0.00002 2.54214 R17 2.06851 0.00000 0.00001 -0.00002 -0.00001 2.06850 R18 2.10018 0.00001 -0.00002 0.00003 0.00001 2.10019 R19 2.87393 0.00245 0.00003 -0.00004 -0.00001 2.87392 R20 2.81848 -0.00063 0.00004 0.00000 0.00004 2.81852 R21 2.10354 0.00000 -0.00002 -0.00001 -0.00002 2.10352 R22 2.87868 0.00225 0.00010 -0.00004 0.00006 2.87874 R23 2.06821 -0.00001 0.00000 -0.00002 -0.00003 2.06818 R24 2.11753 0.00001 -0.00001 0.00000 -0.00001 2.11752 R25 2.11964 -0.00041 0.00002 -0.00005 -0.00002 2.11961 R26 2.88252 -0.00084 -0.00017 -0.00002 -0.00019 2.88233 R27 2.11733 0.00000 0.00003 -0.00002 0.00000 2.11733 R28 2.11946 0.00192 0.00004 0.00000 0.00003 2.11949 A1 1.93275 0.00033 -0.00005 0.00003 -0.00001 1.93273 A2 2.33061 -0.00056 -0.00007 -0.00003 -0.00009 2.33052 A3 1.05130 -0.00690 -0.00013 -0.00021 -0.00033 1.05097 A4 1.43360 -0.00546 -0.00015 -0.00026 -0.00040 1.43320 A5 2.01981 0.00024 0.00012 -0.00001 0.00011 2.01992 A6 1.75774 0.00155 -0.00068 -0.00032 -0.00100 1.75674 A7 1.67438 0.00124 -0.00095 -0.00039 -0.00134 1.67303 A8 1.91670 0.00270 0.00026 0.00067 0.00093 1.91763 A9 1.62801 0.00198 0.00048 0.00079 0.00127 1.62928 A10 1.82380 0.00047 0.00008 -0.00002 0.00006 1.82386 A11 1.93790 -0.00004 0.00014 -0.00010 0.00004 1.93794 A12 1.98016 -0.00033 0.00003 -0.00003 0.00000 1.98016 A13 1.82845 -0.00165 -0.00005 0.00004 -0.00001 1.82844 A14 1.98922 -0.00033 -0.00004 0.00009 0.00005 1.98927 A15 1.94820 0.00043 -0.00022 0.00007 -0.00015 1.94806 A16 1.93178 0.00172 0.00001 -0.00005 -0.00005 1.93173 A17 2.33242 -0.00096 0.00003 0.00004 0.00007 2.33249 A18 1.43259 -0.00514 -0.00016 -0.00003 -0.00019 1.43241 A19 2.01896 -0.00075 -0.00004 0.00001 -0.00002 2.01893 A20 1.64973 0.00196 -0.00006 0.00023 0.00016 1.64990 A21 1.64842 0.00150 0.00045 -0.00007 0.00038 1.64880 A22 1.90792 -0.00083 0.00003 0.00000 0.00003 1.90795 A23 2.00863 -0.00039 0.00003 -0.00001 0.00002 2.00865 A24 2.08759 0.00019 -0.00004 -0.00001 -0.00005 2.08754 A25 2.18696 0.00020 0.00001 0.00002 0.00004 2.18700 A26 2.00139 -0.00040 -0.00004 -0.00001 -0.00004 2.00135 A27 1.92043 0.00111 -0.00004 -0.00006 -0.00011 1.92032 A28 1.97006 -0.00073 -0.00006 0.00007 0.00001 1.97007 A29 1.99179 -0.00005 0.00007 -0.00002 0.00005 1.99184 A30 1.91236 0.00099 -0.00004 -0.00013 -0.00017 1.91219 A31 1.96029 -0.00083 -0.00004 -0.00013 -0.00017 1.96012 A32 2.00835 -0.00091 -0.00008 0.00004 -0.00004 2.00831 A33 2.18791 0.00046 0.00005 -0.00002 0.00002 2.18793 A34 2.08692 0.00046 0.00003 -0.00001 0.00002 2.08694 A35 1.90221 0.00267 -0.00001 0.00005 0.00004 1.90225 A36 1.90885 -0.00128 0.00011 -0.00010 0.00002 1.90887 A37 1.93482 -0.00124 -0.00007 0.00004 -0.00003 1.93480 A38 1.87377 -0.00092 -0.00002 -0.00009 -0.00011 1.87366 A39 1.92053 -0.00066 0.00016 0.00002 0.00018 1.92071 A40 1.92252 0.00145 -0.00017 0.00007 -0.00011 1.92241 A41 1.75241 -0.00557 -0.00014 0.00009 -0.00004 1.75237 A42 1.07942 -0.00554 -0.00035 -0.00014 -0.00049 1.07894 A43 1.69871 -0.00056 0.00028 0.00002 0.00030 1.69901 A44 2.66063 0.00111 -0.00062 -0.00002 -0.00064 2.65999 A45 1.93431 -0.00071 0.00010 -0.00003 0.00007 1.93438 A46 1.90133 0.00457 -0.00038 0.00000 -0.00039 1.90094 A47 1.90913 -0.00052 0.00019 -0.00007 0.00012 1.90925 A48 1.92075 -0.00043 0.00039 0.00002 0.00041 1.92116 A49 1.92351 -0.00089 -0.00008 0.00003 -0.00005 1.92346 A50 1.87367 -0.00199 -0.00024 0.00005 -0.00018 1.87349 D1 -0.00930 0.00139 0.00069 0.00049 0.00118 -0.00812 D2 2.13180 0.00126 0.00085 0.00039 0.00124 2.13304 D3 3.14009 -0.00171 0.00016 0.00083 0.00099 3.14108 D4 -1.00199 -0.00184 0.00032 0.00073 0.00104 -1.00095 D5 1.57390 0.00052 -0.00015 0.00001 -0.00014 1.57376 D6 -2.56819 0.00039 0.00001 -0.00009 -0.00008 -2.56827 D7 1.62086 0.00066 -0.00038 -0.00003 -0.00041 1.62045 D8 -2.52123 0.00053 -0.00022 -0.00013 -0.00035 -2.52158 D9 0.01250 -0.00294 -0.00099 -0.00044 -0.00143 0.01107 D10 -3.13537 -0.00045 -0.00056 -0.00071 -0.00128 -3.13664 D11 -1.07055 0.00393 -0.00063 -0.00012 -0.00075 -1.07130 D12 -1.45041 0.00243 -0.00048 -0.00002 -0.00051 -1.45092 D13 0.55687 -0.00110 0.00029 0.00008 0.00037 0.55725 D14 -1.35846 -0.00089 0.00031 0.00012 0.00042 -1.35804 D15 1.89574 -0.00295 -0.00073 -0.00020 -0.00093 1.89481 D16 2.43968 -0.00166 0.00060 0.00028 0.00089 2.44057 D17 0.52435 -0.00145 0.00062 0.00032 0.00094 0.52529 D18 -2.50464 -0.00351 -0.00042 0.00001 -0.00041 -2.50505 D19 -1.70494 0.00070 0.00049 0.00041 0.00089 -1.70405 D20 2.66291 0.00091 0.00050 0.00044 0.00094 2.66386 D21 -0.36607 -0.00115 -0.00054 0.00013 -0.00041 -0.36648 D22 0.00277 0.00054 -0.00015 -0.00035 -0.00050 0.00227 D23 2.13719 -0.00027 -0.00048 -0.00017 -0.00066 2.13653 D24 -2.11053 0.00047 -0.00040 -0.00019 -0.00058 -2.11111 D25 0.02388 -0.00034 -0.00073 -0.00001 -0.00074 0.02314 D26 0.00450 -0.00233 -0.00043 0.00011 -0.00032 0.00418 D27 3.13795 0.00038 -0.00078 0.00001 -0.00078 3.13718 D28 -1.59889 -0.00230 -0.00031 -0.00013 -0.00044 -1.59933 D29 -2.15642 -0.00110 -0.00022 -0.00007 -0.00029 -2.15671 D30 0.97704 0.00161 -0.00057 -0.00017 -0.00075 0.97629 D31 2.52338 -0.00107 -0.00010 -0.00031 -0.00041 2.52298 D32 -0.01058 0.00330 0.00089 0.00020 0.00109 -0.00950 D33 3.13754 0.00113 0.00117 0.00028 0.00145 3.13900 D34 1.44208 -0.00141 0.00070 0.00025 0.00095 1.44303 D35 0.09201 0.00106 0.00020 0.00016 0.00036 0.09236 D36 -1.83285 -0.00027 0.00019 0.00024 0.00043 -1.83242 D37 2.42157 0.00005 0.00018 0.00021 0.00039 2.42196 D38 3.09685 -0.00052 0.00007 0.00006 0.00013 3.09698 D39 -0.94319 -0.00088 -0.00008 0.00010 0.00002 -0.94318 D40 -0.04263 -0.00005 0.00006 -0.00005 0.00001 -0.04262 D41 2.20051 -0.00041 -0.00009 -0.00001 -0.00010 2.20040 D42 0.00063 0.00001 -0.00004 -0.00021 -0.00025 0.00038 D43 -3.14021 0.00056 -0.00003 -0.00005 -0.00009 -3.14030 D44 3.13997 -0.00050 -0.00002 -0.00009 -0.00012 3.13986 D45 -0.00087 0.00006 -0.00002 0.00006 0.00005 -0.00082 D46 -1.22352 0.00003 0.00000 -0.00005 -0.00004 -1.22357 D47 3.01602 0.00034 -0.00003 0.00008 0.00005 3.01607 D48 0.89281 0.00017 0.00015 0.00004 0.00020 0.89301 D49 1.03665 -0.00016 -0.00013 -0.00005 -0.00018 1.03647 D50 -1.00699 0.00014 -0.00017 0.00008 -0.00008 -1.00707 D51 -3.13020 -0.00002 0.00002 0.00004 0.00006 -3.13014 D52 -3.12196 0.00069 -0.00004 -0.00007 -0.00012 -3.12208 D53 0.01893 0.00017 -0.00005 -0.00022 -0.00027 0.01866 D54 0.94601 0.00102 -0.00001 0.00023 0.00022 0.94622 D55 -2.19629 0.00049 -0.00001 0.00008 0.00007 -2.19623 D56 -2.43547 0.00113 -0.00010 -0.00005 -0.00014 -2.43562 D57 -0.91347 -0.00140 0.00004 -0.00006 -0.00002 -0.91349 D58 1.20224 0.00060 0.00034 -0.00006 0.00028 1.20252 D59 -3.03777 0.00052 -0.00005 -0.00003 -0.00009 -3.03785 D60 1.61484 0.00104 -0.00012 0.00019 0.00006 1.61490 D61 3.13684 -0.00149 0.00002 0.00017 0.00019 3.13702 D62 -1.03064 0.00050 0.00032 0.00017 0.00049 -1.03015 D63 1.01254 0.00043 -0.00008 0.00020 0.00012 1.01266 D64 -0.62823 0.00364 -0.00003 -0.00013 -0.00017 -0.62840 D65 -2.68973 0.00167 -0.00007 -0.00009 -0.00017 -2.68990 D66 1.50237 0.00219 -0.00015 -0.00010 -0.00026 1.50211 D67 1.10783 -0.00553 -0.00042 -0.00016 -0.00058 1.10725 D68 0.01509 0.00057 -0.00015 -0.00001 -0.00016 0.01493 D69 -2.08913 -0.00440 0.00001 -0.00001 0.00001 -2.08912 D70 2.13092 -0.00115 0.00011 -0.00010 0.00001 2.13093 D71 -3.06984 -0.00343 -0.00037 -0.00005 -0.00042 -3.07026 D72 2.12060 0.00267 -0.00009 0.00009 0.00000 2.12060 D73 0.01638 -0.00229 0.00006 0.00010 0.00017 0.01655 D74 -2.04675 0.00096 0.00016 0.00001 0.00017 -2.04658 D75 -1.00733 -0.00407 -0.00041 -0.00010 -0.00051 -1.00784 D76 -2.10007 0.00203 -0.00013 0.00004 -0.00009 -2.10016 D77 2.07889 -0.00293 0.00003 0.00005 0.00008 2.07897 D78 0.01576 0.00032 0.00013 -0.00005 0.00008 0.01584 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-2.700428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854177 -0.883607 -0.918501 2 6 0 -1.555193 -0.222645 -0.539731 3 6 0 -1.546437 -0.243769 0.985353 4 6 0 -2.835561 -0.916149 1.366466 5 8 0 -3.561447 -1.278098 0.224014 6 1 0 -0.688223 -0.753911 -0.995652 7 1 0 -0.667168 -0.764214 1.425188 8 8 0 -3.351177 -1.204860 2.433877 9 8 0 -3.387119 -1.138956 -1.985873 10 6 0 -0.301148 1.926091 0.916297 11 6 0 -1.516181 1.339213 1.546021 12 6 0 -1.515246 1.338941 -1.062509 13 6 0 -0.299423 1.926256 -0.428946 14 1 0 -1.488760 1.329160 -2.175283 15 1 0 0.505521 2.313663 -1.061220 16 1 0 0.503148 2.312998 1.549990 17 1 0 -1.491085 1.301872 2.656483 18 6 0 -2.763728 2.020576 1.005424 19 1 0 -2.805161 3.069538 1.397314 20 1 0 -3.673732 1.485599 1.384628 21 6 0 -2.758518 2.032027 -0.519788 22 1 0 -2.779910 3.087015 -0.896533 23 1 0 -3.673786 1.517549 -0.914190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505887 0.000000 3 C 2.396713 1.525255 0.000000 4 C 2.285275 2.398724 1.503058 0.000000 5 O 1.400427 2.392142 2.389506 1.401112 0.000000 6 H 2.171204 1.114336 2.218368 3.196401 3.165087 7 H 3.207825 2.223239 1.112400 2.174502 3.175492 8 O 3.404211 3.610076 2.505795 1.220074 2.221052 9 O 1.220046 2.507371 3.607998 3.404708 2.221114 10 C 4.216496 2.882657 2.502759 3.834609 4.623379 11 C 3.578412 2.606009 1.679612 2.619096 3.575071 12 C 2.598691 1.647253 2.588374 3.567714 3.562439 13 C 3.829068 2.491386 2.874768 4.211267 4.618987 14 H 2.887941 2.255559 3.530871 4.404461 4.104931 15 H 4.640094 3.309283 3.865159 5.242917 5.576092 16 H 5.251987 3.877266 3.325158 4.648446 5.583469 17 H 4.406229 3.541757 2.277004 2.896787 4.106038 18 C 3.484816 2.979949 2.570886 2.959707 3.482557 19 H 4.581785 4.019083 3.568207 3.985922 4.566239 20 H 3.404293 3.333086 2.770472 2.543866 2.999609 21 C 2.944324 2.555765 2.985604 3.500804 3.486382 22 H 3.971377 3.546983 4.019585 4.598868 4.573908 23 H 2.537189 2.767116 3.352031 3.439026 3.020558 6 7 8 9 10 6 H 0.000000 7 H 2.420953 0.000000 8 O 4.365358 2.900953 0.000000 9 O 2.900489 4.378801 4.420387 0.000000 10 C 3.314783 2.762368 4.626941 5.228797 0.000000 11 C 3.395112 2.271526 3.260032 4.702766 1.489055 12 C 2.251326 3.366175 4.697476 3.239829 2.394671 13 C 2.766879 3.288112 5.226170 4.620976 1.345244 14 H 2.524198 4.245070 5.579805 3.119494 3.365207 15 H 3.292315 4.126833 6.282502 5.284715 2.170599 16 H 4.159999 3.294610 5.292675 6.289078 1.094604 17 H 4.267191 2.542368 3.129409 5.577101 2.198602 18 C 4.001225 3.510957 3.576173 4.395351 2.466003 19 H 4.982618 4.389698 4.432051 5.431027 2.794447 20 H 4.426557 3.755360 2.905776 4.281438 3.433321 21 C 3.503430 3.996954 4.421857 3.549603 2.848198 22 H 4.374665 4.968504 5.462432 4.406155 3.283041 23 H 3.752300 4.440594 4.327256 2.878837 3.859051 11 12 13 14 15 11 C 0.000000 12 C 2.608530 0.000000 13 C 2.392826 1.491497 0.000000 14 H 3.721419 1.113133 2.195618 0.000000 15 H 3.440137 2.243565 1.094436 2.487477 0.000000 16 H 2.241866 3.442071 2.170226 4.337430 2.611212 17 H 1.111373 3.719255 3.365975 4.831844 4.339525 18 C 1.520814 2.509916 2.852913 3.495783 3.878777 19 H 2.162778 3.272549 3.304700 4.186320 4.192417 20 H 2.168526 3.266351 3.856059 4.179898 4.912639 21 C 2.508178 1.523365 2.463044 2.201584 3.320606 22 H 3.258511 2.163951 2.778276 2.528305 3.379239 23 H 3.277148 2.170989 3.433486 2.529859 4.256997 16 17 18 19 20 16 H 0.000000 17 H 2.494729 0.000000 18 C 3.324837 2.205029 0.000000 19 H 3.397142 2.537115 1.120543 0.000000 20 H 4.261251 2.532848 1.121652 1.806499 0.000000 21 C 3.873163 3.496886 1.525263 2.180340 2.182430 22 H 4.166899 4.179920 2.180595 2.294052 2.926968 23 H 4.914438 4.190514 2.183153 2.916544 2.299040 21 22 23 21 C 0.000000 22 H 1.120444 0.000000 23 H 1.121586 1.806252 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 -1.418115 1.142318 -0.206692 2 6 0 -0.127320 0.759701 -0.881339 3 6 0 -0.133173 -0.765542 -0.879917 4 6 0 -1.424444 -1.142947 -0.209567 5 8 0 -2.143582 0.001644 0.159036 6 1 0 -0.063067 1.202042 -1.902099 7 1 0 -0.049257 -1.218852 -1.892290 8 8 0 -1.953263 -2.209004 0.059603 9 8 0 -1.938567 2.211353 0.066816 10 6 0 2.357311 -0.682931 -0.646538 11 6 0 1.179657 -1.308605 0.015993 12 6 0 1.169113 1.299649 -0.020431 13 6 0 2.352839 0.662163 -0.666161 14 1 0 1.171768 2.411971 -0.062852 15 1 0 3.130988 1.291716 -1.108809 16 1 0 3.139949 -1.319217 -1.071714 17 1 0 1.168256 -2.419594 -0.010929 18 6 0 1.014324 -0.749522 1.420615 19 1 0 1.848889 -1.129208 2.064786 20 1 0 0.053977 -1.126776 1.860521 21 6 0 1.020332 0.775619 1.402206 22 1 0 1.868179 1.164383 2.023020 23 1 0 0.070472 1.172169 1.847704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826993 0.8919158 0.6703035 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 473.6996237832 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) = -0.145217906529 A.U. after 10 cycles Convg = 0.5860D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031121 0.000051097 -0.000056356 2 6 0.001164386 0.045569729 -0.015255505 3 6 0.000994278 0.052258458 0.018565962 4 6 0.000016103 0.000042224 -0.000052794 5 8 0.000009780 -0.000017273 0.000009333 6 1 -0.000002586 -0.000012966 -0.000003825 7 1 -0.000000418 -0.000001299 -0.000008376 8 8 -0.000018747 0.000024236 0.000014306 9 8 0.000009072 -0.000113014 -0.000003606 10 6 0.000019227 0.000008974 0.000014787 11 6 -0.001019522 -0.052279476 -0.018545773 12 6 -0.001156924 -0.045536683 0.015265011 13 6 0.000001047 -0.000002187 -0.000015333 14 1 -0.000000074 -0.000002720 -0.000003353 15 1 0.000003095 -0.000002056 -0.000001930 16 1 0.000001404 -0.000002257 0.000002696 17 1 0.000000932 -0.000008318 0.000002364 18 6 0.000018352 -0.000041138 -0.000034330 19 1 -0.000013345 0.000013923 0.000005619 20 1 -0.000021269 -0.000001197 0.000073491 21 6 0.000012695 0.000045257 -0.000033510 22 1 -0.000011202 0.000014911 0.000037743 23 1 0.000024837 -0.000008226 0.000023382 ------------------------------------------------------------------- Cartesian Forces: Max 0.052279476 RMS 0.012495470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048093942 RMS 0.005462376 Search for a local minimum. Step number 31 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.23D-07 DEPred=-2.70D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.46D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00265 0.00638 0.00642 0.01702 0.01932 Eigenvalues --- 0.02258 0.02417 0.02510 0.02796 0.02971 Eigenvalues --- 0.03224 0.03471 0.03861 0.04158 0.04706 Eigenvalues --- 0.04892 0.05376 0.06621 0.06836 0.07086 Eigenvalues --- 0.07955 0.08619 0.09176 0.09471 0.10530 Eigenvalues --- 0.11114 0.11553 0.12365 0.14506 0.15324 Eigenvalues --- 0.15894 0.16023 0.18128 0.18539 0.20009 Eigenvalues --- 0.21059 0.24523 0.26102 0.29080 0.29487 Eigenvalues --- 0.30523 0.30993 0.31953 0.32421 0.33594 Eigenvalues --- 0.33775 0.33869 0.33931 0.34868 0.35436 Eigenvalues --- 0.36789 0.40338 0.41722 0.45316 0.49659 Eigenvalues --- 0.51272 0.56021 0.64040 0.80013 0.97130 Eigenvalues --- 1.275251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.47294249D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.87866 -0.61761 -0.52792 0.25689 0.00998 Iteration 1 RMS(Cart)= 0.00071222 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84571 0.00346 0.00000 0.00002 0.00002 2.84573 R2 2.64642 -0.00080 -0.00005 0.00004 -0.00001 2.64641 R3 2.30555 0.00002 -0.00002 0.00005 0.00003 2.30559 R4 5.56397 -0.00926 0.00157 0.00054 0.00212 5.56609 R5 4.79459 -0.00008 0.00147 0.00061 0.00208 4.79667 R6 2.88231 0.00119 -0.00005 0.00004 -0.00001 2.88231 R7 2.10579 0.00001 0.00004 0.00000 0.00004 2.10584 R8 3.11286 -0.04135 0.00000 0.00000 0.00000 3.11286 R9 2.84037 0.00210 0.00009 -0.00008 0.00001 2.84037 R10 2.10213 0.00000 0.00006 -0.00002 0.00004 2.10217 R11 3.17401 -0.04809 0.00000 0.00000 0.00000 3.17401 R12 2.64772 0.00153 0.00008 -0.00002 0.00006 2.64778 R13 2.30561 0.00001 0.00000 -0.00001 0.00000 2.30560 R14 4.80721 -0.00495 0.00159 -0.00041 0.00119 4.80840 R15 2.81391 -0.00004 0.00003 0.00002 0.00005 2.81395 R16 2.54214 -0.00079 0.00001 0.00005 0.00006 2.54221 R17 2.06850 0.00000 -0.00001 0.00002 0.00000 2.06850 R18 2.10019 0.00000 0.00002 0.00000 0.00001 2.10020 R19 2.87392 0.00245 -0.00004 0.00001 -0.00003 2.87389 R20 2.81852 -0.00062 0.00004 0.00000 0.00004 2.81856 R21 2.10352 0.00000 -0.00003 0.00001 -0.00001 2.10350 R22 2.87874 0.00225 0.00014 0.00002 0.00015 2.87890 R23 2.06818 0.00000 -0.00003 0.00003 0.00000 2.06818 R24 2.11752 0.00002 0.00006 -0.00001 0.00005 2.11757 R25 2.11961 -0.00041 0.00001 0.00004 0.00004 2.11966 R26 2.88233 -0.00080 -0.00014 -0.00004 -0.00018 2.88215 R27 2.11733 0.00000 0.00000 -0.00001 -0.00001 2.11732 R28 2.11949 0.00191 0.00005 -0.00002 0.00003 2.11952 A1 1.93273 0.00032 0.00002 -0.00007 -0.00005 1.93268 A2 2.33052 -0.00055 -0.00009 0.00007 -0.00001 2.33051 A3 1.05097 -0.00689 -0.00032 -0.00015 -0.00046 1.05051 A4 1.43320 -0.00545 -0.00040 -0.00018 -0.00058 1.43263 A5 2.01992 0.00024 0.00006 0.00000 0.00006 2.01997 A6 1.75674 0.00155 -0.00084 -0.00033 -0.00117 1.75557 A7 1.67303 0.00125 -0.00117 -0.00041 -0.00159 1.67144 A8 1.91763 0.00270 0.00101 0.00068 0.00169 1.91932 A9 1.62928 0.00198 0.00136 0.00080 0.00216 1.63144 A10 1.82386 0.00047 0.00003 0.00003 0.00006 1.82393 A11 1.93794 -0.00004 -0.00002 -0.00011 -0.00013 1.93781 A12 1.98016 -0.00033 0.00001 -0.00002 -0.00001 1.98015 A13 1.82844 -0.00166 -0.00002 -0.00001 -0.00003 1.82841 A14 1.98927 -0.00033 0.00003 -0.00009 -0.00006 1.98921 A15 1.94806 0.00043 -0.00010 -0.00005 -0.00015 1.94791 A16 1.93173 0.00173 -0.00002 0.00001 -0.00001 1.93173 A17 2.33249 -0.00096 0.00005 -0.00001 0.00005 2.33254 A18 1.43241 -0.00512 -0.00020 0.00014 -0.00005 1.43235 A19 2.01893 -0.00075 -0.00004 -0.00001 -0.00004 2.01889 A20 1.64990 0.00196 0.00035 0.00027 0.00062 1.65051 A21 1.64880 0.00148 0.00012 -0.00028 -0.00017 1.64863 A22 1.90795 -0.00083 -0.00001 0.00004 0.00003 1.90798 A23 2.00865 -0.00039 0.00000 -0.00002 -0.00002 2.00863 A24 2.08754 0.00019 -0.00009 0.00004 -0.00005 2.08749 A25 2.18700 0.00019 0.00009 -0.00002 0.00007 2.18707 A26 2.00135 -0.00040 -0.00006 0.00000 -0.00006 2.00129 A27 1.92032 0.00111 -0.00013 0.00011 -0.00002 1.92030 A28 1.97007 -0.00073 0.00002 -0.00002 0.00000 1.97008 A29 1.99184 -0.00006 0.00013 -0.00005 0.00008 1.99191 A30 1.91219 0.00101 -0.00007 0.00011 0.00005 1.91223 A31 1.96012 -0.00081 -0.00013 0.00003 -0.00010 1.96003 A32 2.00831 -0.00091 -0.00004 -0.00003 -0.00007 2.00824 A33 2.18793 0.00046 0.00003 0.00001 0.00004 2.18797 A34 2.08694 0.00046 0.00001 0.00002 0.00003 2.08697 A35 1.90225 0.00268 0.00001 0.00004 0.00005 1.90230 A36 1.90887 -0.00129 0.00005 0.00000 0.00005 1.90892 A37 1.93480 -0.00124 -0.00003 -0.00003 -0.00007 1.93473 A38 1.87366 -0.00091 -0.00036 0.00006 -0.00030 1.87335 A39 1.92071 -0.00067 0.00022 -0.00011 0.00012 1.92083 A40 1.92241 0.00146 0.00009 0.00005 0.00014 1.92256 A41 1.75237 -0.00558 -0.00039 -0.00004 -0.00043 1.75194 A42 1.07894 -0.00555 -0.00037 -0.00009 -0.00045 1.07848 A43 1.69901 -0.00056 0.00038 0.00009 0.00047 1.69949 A44 2.65999 0.00113 -0.00074 0.00007 -0.00067 2.65931 A45 1.93438 -0.00072 0.00005 0.00002 0.00007 1.93444 A46 1.90094 0.00458 -0.00033 0.00020 -0.00014 1.90080 A47 1.90925 -0.00052 -0.00009 0.00005 -0.00004 1.90921 A48 1.92116 -0.00045 0.00040 -0.00016 0.00024 1.92140 A49 1.92346 -0.00088 -0.00004 -0.00008 -0.00012 1.92335 A50 1.87349 -0.00198 0.00000 -0.00002 -0.00001 1.87347 D1 -0.00812 0.00138 0.00103 0.00037 0.00139 -0.00672 D2 2.13304 0.00125 0.00105 0.00030 0.00135 2.13439 D3 3.14108 -0.00170 0.00113 0.00080 0.00193 -3.14018 D4 -1.00095 -0.00183 0.00115 0.00073 0.00188 -0.99907 D5 1.57376 0.00051 -0.00012 -0.00004 -0.00017 1.57359 D6 -2.56827 0.00038 -0.00010 -0.00011 -0.00021 -2.56848 D7 1.62045 0.00066 -0.00039 -0.00013 -0.00053 1.61993 D8 -2.52158 0.00053 -0.00037 -0.00020 -0.00057 -2.52215 D9 0.01107 -0.00292 -0.00122 -0.00023 -0.00145 0.00962 D10 -3.13664 -0.00045 -0.00130 -0.00058 -0.00188 -3.13852 D11 -1.07130 0.00393 -0.00060 0.00003 -0.00057 -1.07188 D12 -1.45092 0.00243 -0.00035 0.00012 -0.00024 -1.45116 D13 0.55725 -0.00112 0.00028 0.00005 0.00033 0.55758 D14 -1.35804 -0.00090 0.00040 0.00008 0.00048 -1.35756 D15 1.89481 -0.00295 -0.00054 0.00026 -0.00028 1.89453 D16 2.44057 -0.00168 0.00075 0.00015 0.00090 2.44147 D17 0.52529 -0.00146 0.00088 0.00017 0.00105 0.52634 D18 -2.50505 -0.00351 -0.00006 0.00035 0.00029 -2.50476 D19 -1.70405 0.00068 0.00082 0.00027 0.00109 -1.70295 D20 2.66386 0.00090 0.00094 0.00030 0.00124 2.66509 D21 -0.36648 -0.00115 0.00000 0.00047 0.00048 -0.36600 D22 0.00227 0.00054 -0.00045 -0.00035 -0.00080 0.00147 D23 2.13653 -0.00027 -0.00057 -0.00047 -0.00104 2.13549 D24 -2.11111 0.00047 -0.00046 -0.00022 -0.00068 -2.11179 D25 0.02314 -0.00034 -0.00058 -0.00034 -0.00092 0.02222 D26 0.00418 -0.00233 -0.00024 0.00023 -0.00001 0.00417 D27 3.13718 0.00039 -0.00051 0.00015 -0.00036 3.13682 D28 -1.59933 -0.00231 -0.00055 -0.00011 -0.00065 -1.59998 D29 -2.15671 -0.00109 -0.00021 0.00038 0.00017 -2.15654 D30 0.97629 0.00162 -0.00047 0.00029 -0.00019 0.97611 D31 2.52298 -0.00107 -0.00051 0.00004 -0.00047 2.52250 D32 -0.00950 0.00329 0.00090 -0.00001 0.00089 -0.00860 D33 3.13900 0.00111 0.00112 0.00006 0.00118 3.14017 D34 1.44303 -0.00140 0.00082 0.00025 0.00107 1.44410 D35 0.09236 0.00106 0.00061 0.00015 0.00075 0.09312 D36 -1.83242 -0.00028 0.00067 0.00016 0.00083 -1.83158 D37 2.42196 0.00004 0.00065 0.00017 0.00082 2.42278 D38 3.09698 -0.00052 0.00002 -0.00002 0.00000 3.09699 D39 -0.94318 -0.00088 -0.00011 0.00005 -0.00006 -0.94324 D40 -0.04262 -0.00005 0.00006 -0.00006 0.00000 -0.04262 D41 2.20040 -0.00040 -0.00008 0.00001 -0.00007 2.20033 D42 0.00038 0.00001 -0.00014 -0.00001 -0.00015 0.00023 D43 -3.14030 0.00057 0.00004 -0.00003 0.00001 -3.14029 D44 3.13986 -0.00049 -0.00018 0.00003 -0.00014 3.13971 D45 -0.00082 0.00006 0.00001 0.00001 0.00002 -0.00080 D46 -1.22357 0.00003 0.00014 0.00011 0.00025 -1.22331 D47 3.01607 0.00033 0.00054 0.00002 0.00056 3.01663 D48 0.89301 0.00017 0.00041 -0.00002 0.00039 0.89340 D49 1.03647 -0.00016 -0.00003 0.00019 0.00015 1.03662 D50 -1.00707 0.00014 0.00036 0.00010 0.00046 -1.00662 D51 -3.13014 -0.00002 0.00023 0.00006 0.00029 -3.12985 D52 -3.12208 0.00070 -0.00007 0.00003 -0.00003 -3.12211 D53 0.01866 0.00018 -0.00024 0.00005 -0.00019 0.01847 D54 0.94622 0.00101 0.00007 -0.00007 0.00000 0.94622 D55 -2.19623 0.00049 -0.00010 -0.00005 -0.00015 -2.19638 D56 -2.43562 0.00114 -0.00008 0.00001 -0.00007 -2.43569 D57 -0.91349 -0.00139 0.00021 0.00006 0.00028 -0.91322 D58 1.20252 0.00059 0.00052 0.00000 0.00052 1.20304 D59 -3.03785 0.00053 0.00029 0.00012 0.00041 -3.03745 D60 1.61490 0.00104 -0.00009 -0.00005 -0.00013 1.61477 D61 3.13702 -0.00149 0.00020 0.00001 0.00021 3.13724 D62 -1.03015 0.00049 0.00051 -0.00005 0.00046 -1.02969 D63 1.01266 0.00043 0.00027 0.00007 0.00034 1.01301 D64 -0.62840 0.00364 -0.00045 -0.00011 -0.00056 -0.62896 D65 -2.68990 0.00166 -0.00029 -0.00018 -0.00047 -2.69037 D66 1.50211 0.00219 -0.00039 -0.00012 -0.00051 1.50160 D67 1.10725 -0.00554 -0.00068 -0.00010 -0.00078 1.10647 D68 0.01493 0.00057 -0.00043 -0.00003 -0.00046 0.01447 D69 -2.08912 -0.00440 -0.00031 -0.00018 -0.00049 -2.08961 D70 2.13093 -0.00115 -0.00053 -0.00001 -0.00055 2.13039 D71 -3.07026 -0.00343 -0.00054 -0.00015 -0.00069 -3.07095 D72 2.12060 0.00267 -0.00029 -0.00008 -0.00037 2.12023 D73 0.01655 -0.00230 -0.00017 -0.00023 -0.00039 0.01616 D74 -2.04658 0.00095 -0.00039 -0.00006 -0.00045 -2.04704 D75 -1.00784 -0.00407 -0.00079 -0.00011 -0.00090 -1.00874 D76 -2.10016 0.00204 -0.00053 -0.00004 -0.00058 -2.10074 D77 2.07897 -0.00294 -0.00042 -0.00019 -0.00060 2.07837 D78 0.01584 0.00032 -0.00064 -0.00002 -0.00066 0.01518 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004984 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-2.621175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853586 -0.884393 -0.918969 2 6 0 -1.555162 -0.222553 -0.539777 3 6 0 -1.546779 -0.243659 0.985304 4 6 0 -2.836089 -0.915885 1.366071 5 8 0 -3.561729 -1.277743 0.223392 6 1 0 -0.687761 -0.753354 -0.995478 7 1 0 -0.667765 -0.764437 1.425307 8 8 0 -3.351924 -1.204840 2.433309 9 8 0 -3.385241 -1.141594 -1.986559 10 6 0 -0.300984 1.925930 0.916152 11 6 0 -1.516072 1.339287 1.546048 12 6 0 -1.515618 1.339093 -1.062407 13 6 0 -0.299540 1.926236 -0.429126 14 1 0 -1.489531 1.329385 -2.175184 15 1 0 0.505354 2.313480 -1.061562 16 1 0 0.503504 2.312549 1.549780 17 1 0 -1.490715 1.301845 2.656507 18 6 0 -2.763506 2.021110 1.005815 19 1 0 -2.804453 3.070138 1.397654 20 1 0 -3.673660 1.486728 1.385566 21 6 0 -2.758772 2.032274 -0.519307 22 1 0 -2.780325 3.087096 -0.896494 23 1 0 -3.674158 1.517596 -0.913209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505896 0.000000 3 C 2.396777 1.525250 0.000000 4 C 2.285325 2.398696 1.503061 0.000000 5 O 1.400422 2.392105 2.389532 1.401146 0.000000 6 H 2.171134 1.114360 2.218377 3.196662 3.165490 7 H 3.207465 2.223211 1.112420 2.174414 3.175391 8 O 3.404232 3.610053 2.505820 1.220072 2.221050 9 O 1.220064 2.507390 3.608074 3.404797 2.221163 10 C 4.216795 2.882476 2.502779 3.834723 4.623407 11 C 3.579107 2.606058 1.679612 2.619283 3.575330 12 C 2.598965 1.647253 2.588281 3.567363 3.561977 13 C 3.829195 2.491209 2.874832 4.211231 4.618781 14 H 2.887825 2.255520 3.530783 4.403970 4.104179 15 H 4.639957 3.308995 3.865212 5.242847 5.575765 16 H 5.252163 3.876996 3.325131 4.648594 5.583514 17 H 4.406936 3.541776 2.276982 2.897169 4.106510 18 C 3.486381 2.980431 2.570996 2.959897 3.483070 19 H 4.583391 4.019475 3.568337 3.986274 4.566884 20 H 3.406701 3.334159 2.770933 2.544495 3.000912 21 C 2.945448 2.556040 2.985407 3.500325 3.486052 22 H 3.972228 3.547117 4.019543 4.598496 4.573462 23 H 2.538291 2.767257 3.351435 3.437923 3.019673 6 7 8 9 10 6 H 0.000000 7 H 2.420893 0.000000 8 O 4.365568 2.900816 0.000000 9 O 2.899892 4.378099 4.420445 0.000000 10 C 3.313983 2.762579 4.627280 5.229539 0.000000 11 C 3.394790 2.271532 3.260394 4.704028 1.489079 12 C 2.251258 3.366365 4.697195 3.240888 2.394663 13 C 2.766166 3.288500 5.226300 4.621551 1.345278 14 H 2.524350 4.245341 5.579337 3.120101 3.365244 15 H 3.291406 4.127262 6.282618 5.284873 2.170652 16 H 4.158992 3.294724 5.293106 6.289606 1.094605 17 H 4.266799 2.542169 3.130078 5.578323 2.198585 18 C 4.001442 3.511036 3.576412 4.398130 2.465991 19 H 4.982625 4.389780 4.432577 5.434050 2.794354 20 H 4.427519 3.755626 2.906168 4.285147 3.433393 21 C 3.503648 3.996927 4.421388 3.552286 2.848257 22 H 4.374663 4.968699 5.462144 4.408626 3.283462 23 H 3.752673 4.440128 4.326046 2.882159 3.858964 11 12 13 14 15 11 C 0.000000 12 C 2.608455 0.000000 13 C 2.392858 1.491519 0.000000 14 H 3.721340 1.113125 2.195685 0.000000 15 H 3.440180 2.243604 1.094435 2.487602 0.000000 16 H 2.241861 3.442092 2.170296 4.337530 2.611343 17 H 1.111380 3.719185 3.365990 4.831770 4.339555 18 C 1.520798 2.509963 2.852925 3.495747 3.878785 19 H 2.162820 3.272539 3.304576 4.186217 4.192266 20 H 2.168566 3.266728 3.856288 4.180205 4.912851 21 C 2.508032 1.523446 2.463168 2.201580 3.320788 22 H 3.258708 2.163913 2.778546 2.527992 3.379558 23 H 3.276748 2.171041 3.433565 2.529940 4.257201 16 17 18 19 20 16 H 0.000000 17 H 2.494650 0.000000 18 C 3.324784 2.205023 0.000000 19 H 3.397008 2.537219 1.120569 0.000000 20 H 4.261179 2.532731 1.121675 1.806338 0.000000 21 C 3.873257 3.496754 1.525170 2.180364 2.182471 22 H 4.167459 4.180195 2.180685 2.294337 2.926948 23 H 4.914380 4.190090 2.182995 2.916653 2.298983 21 22 23 21 C 0.000000 22 H 1.120439 0.000000 23 H 1.121600 1.806252 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 -1.419092 1.141907 -0.206177 2 6 0 -0.127826 0.760283 -0.880504 3 6 0 -0.132921 -0.764959 -0.880096 4 6 0 -1.423773 -1.143410 -0.209521 5 8 0 -2.143324 0.000633 0.160103 6 1 0 -0.063472 1.203334 -1.900976 7 1 0 -0.049386 -1.217504 -1.892865 8 8 0 -1.952181 -2.209861 0.058885 9 8 0 -1.940920 2.210564 0.066268 10 6 0 2.357638 -0.680896 -0.647825 11 6 0 1.180702 -1.308056 0.014631 12 6 0 1.168296 1.300152 -0.019078 13 6 0 2.352270 0.664249 -0.665964 14 1 0 1.170070 2.412517 -0.060163 15 1 0 3.129750 1.294838 -1.108310 16 1 0 3.140447 -1.316259 -1.074072 17 1 0 1.170061 -2.419028 -0.013527 18 6 0 1.015805 -0.750661 1.419958 19 1 0 1.851101 -1.130335 2.063233 20 1 0 0.056206 -1.129440 1.860243 21 6 0 1.020342 0.774409 1.403101 22 1 0 1.867866 1.163607 2.024075 23 1 0 0.070112 1.169473 1.849165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826458 0.8917312 0.6702087 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 473.6851093638 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) = -0.145218371803 A.U. after 10 cycles Convg = 0.7870D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036303 0.000073017 -0.000062953 2 6 0.001156651 0.045560094 -0.015262181 3 6 0.000999722 0.052250360 0.018570063 4 6 0.000002984 0.000045983 -0.000076877 5 8 0.000029354 -0.000040660 0.000016356 6 1 -0.000007057 -0.000008568 0.000001940 7 1 -0.000001826 0.000008207 -0.000010307 8 8 -0.000023363 0.000040699 0.000014205 9 8 0.000015207 -0.000077028 0.000042570 10 6 0.000006873 0.000006249 -0.000024651 11 6 -0.001016235 -0.052282976 -0.018533019 12 6 -0.001176902 -0.045524186 0.015271321 13 6 -0.000016438 -0.000003884 0.000028219 14 1 0.000007329 0.000002149 -0.000006969 15 1 -0.000000364 -0.000000542 0.000000932 16 1 0.000000505 -0.000000451 -0.000005065 17 1 -0.000001374 -0.000008287 0.000000211 18 6 0.000004832 -0.000032116 0.000024944 19 1 0.000003937 0.000009157 -0.000007652 20 1 -0.000007493 -0.000015530 0.000055981 21 6 0.000038761 -0.000012126 -0.000108236 22 1 -0.000013744 0.000020569 0.000054797 23 1 0.000034944 -0.000010129 0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.052282976 RMS 0.012494094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048094770 RMS 0.005462434 Search for a local minimum. Step number 32 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.65D-07 DEPred=-2.62D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.95D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00271 0.00501 0.00621 0.01523 0.01934 Eigenvalues --- 0.02294 0.02391 0.02524 0.02698 0.02956 Eigenvalues --- 0.03164 0.03502 0.03738 0.04255 0.04603 Eigenvalues --- 0.04964 0.05165 0.06378 0.06858 0.07078 Eigenvalues --- 0.07917 0.08611 0.08805 0.09238 0.10412 Eigenvalues --- 0.11134 0.11405 0.12045 0.14049 0.15342 Eigenvalues --- 0.15918 0.16074 0.18095 0.18427 0.19749 Eigenvalues --- 0.20843 0.24605 0.26480 0.29381 0.29940 Eigenvalues --- 0.30540 0.31001 0.31963 0.32689 0.33699 Eigenvalues --- 0.33786 0.33883 0.33979 0.35194 0.35457 Eigenvalues --- 0.38075 0.40626 0.41760 0.45380 0.49698 Eigenvalues --- 0.51348 0.55962 0.64355 0.80128 0.97845 Eigenvalues --- 1.272901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.47291710D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.04945 -0.95139 -0.54998 0.44413 0.00779 Iteration 1 RMS(Cart)= 0.00087030 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84573 0.00346 0.00003 0.00000 0.00003 2.84576 R2 2.64641 -0.00081 0.00002 -0.00003 -0.00001 2.64641 R3 2.30559 -0.00003 0.00005 -0.00006 -0.00002 2.30557 R4 5.56609 -0.00929 0.00165 0.00052 0.00218 5.56827 R5 4.79667 -0.00009 0.00073 0.00088 0.00161 4.79829 R6 2.88231 0.00119 0.00000 0.00002 0.00002 2.88232 R7 2.10584 0.00000 0.00005 0.00000 0.00005 2.10588 R8 3.11286 -0.04134 0.00000 0.00000 0.00000 3.11286 R9 2.84037 0.00210 -0.00002 0.00003 0.00001 2.84038 R10 2.10217 -0.00001 0.00002 0.00000 0.00002 2.10219 R11 3.17401 -0.04809 0.00000 0.00000 0.00000 3.17401 R12 2.64778 0.00151 0.00005 -0.00004 0.00001 2.64779 R13 2.30560 0.00001 0.00001 0.00002 0.00002 2.30563 R14 4.80840 -0.00496 0.00158 -0.00076 0.00083 4.80922 R15 2.81395 -0.00005 0.00004 -0.00002 0.00001 2.81397 R16 2.54221 -0.00083 0.00005 -0.00006 -0.00001 2.54220 R17 2.06850 0.00000 0.00000 -0.00001 -0.00002 2.06849 R18 2.10020 0.00000 0.00003 -0.00001 0.00002 2.10022 R19 2.87389 0.00245 -0.00005 -0.00004 -0.00009 2.87380 R20 2.81856 -0.00063 0.00001 0.00001 0.00002 2.81858 R21 2.10350 0.00001 -0.00002 0.00002 0.00001 2.10351 R22 2.87890 0.00221 0.00012 -0.00011 0.00001 2.87890 R23 2.06818 0.00000 0.00000 -0.00001 -0.00002 2.06817 R24 2.11757 0.00001 0.00007 -0.00001 0.00007 2.11763 R25 2.11966 -0.00042 0.00001 0.00000 0.00001 2.11967 R26 2.88215 -0.00077 -0.00018 0.00018 0.00000 2.88216 R27 2.11732 0.00000 -0.00004 0.00003 -0.00002 2.11731 R28 2.11952 0.00190 0.00001 -0.00001 -0.00001 2.11951 A1 1.93268 0.00032 -0.00004 0.00005 0.00001 1.93269 A2 2.33051 -0.00054 0.00001 0.00005 0.00005 2.33056 A3 1.05051 -0.00689 -0.00042 -0.00017 -0.00058 1.04993 A4 1.43263 -0.00545 -0.00054 -0.00019 -0.00073 1.43190 A5 2.01997 0.00024 0.00003 -0.00010 -0.00007 2.01990 A6 1.75557 0.00156 -0.00091 -0.00016 -0.00108 1.75450 A7 1.67144 0.00126 -0.00126 -0.00021 -0.00148 1.66996 A8 1.91932 0.00268 0.00171 0.00052 0.00223 1.92155 A9 1.63144 0.00197 0.00215 0.00058 0.00273 1.63417 A10 1.82393 0.00047 0.00003 -0.00004 -0.00001 1.82392 A11 1.93781 -0.00004 -0.00024 -0.00001 -0.00025 1.93755 A12 1.98015 -0.00033 -0.00003 0.00000 -0.00003 1.98012 A13 1.82841 -0.00166 0.00001 -0.00001 0.00001 1.82842 A14 1.98921 -0.00033 -0.00004 0.00000 -0.00003 1.98918 A15 1.94791 0.00043 -0.00005 0.00006 0.00000 1.94791 A16 1.93173 0.00173 -0.00002 0.00002 0.00000 1.93173 A17 2.33254 -0.00096 0.00003 -0.00001 0.00002 2.33255 A18 1.43235 -0.00513 -0.00001 0.00006 0.00005 1.43241 A19 2.01889 -0.00075 -0.00001 0.00000 -0.00002 2.01887 A20 1.65051 0.00197 0.00079 0.00043 0.00121 1.65173 A21 1.64863 0.00147 -0.00050 -0.00042 -0.00091 1.64772 A22 1.90798 -0.00083 0.00003 -0.00003 0.00001 1.90799 A23 2.00863 -0.00038 -0.00005 0.00001 -0.00003 2.00859 A24 2.08749 0.00019 -0.00004 0.00002 -0.00002 2.08747 A25 2.18707 0.00018 0.00009 -0.00004 0.00005 2.18712 A26 2.00129 -0.00039 -0.00005 0.00003 -0.00002 2.00127 A27 1.92030 0.00109 -0.00003 -0.00006 -0.00009 1.92021 A28 1.97008 -0.00072 0.00004 -0.00001 0.00004 1.97011 A29 1.99191 -0.00005 0.00004 -0.00004 0.00000 1.99191 A30 1.91223 0.00099 0.00008 -0.00005 0.00003 1.91226 A31 1.96003 -0.00081 -0.00015 0.00007 -0.00008 1.95994 A32 2.00824 -0.00090 -0.00004 0.00005 0.00001 2.00825 A33 2.18797 0.00045 0.00002 -0.00003 0.00000 2.18797 A34 2.08697 0.00045 0.00002 -0.00002 -0.00001 2.08697 A35 1.90230 0.00267 0.00004 -0.00003 0.00000 1.90230 A36 1.90892 -0.00129 0.00009 -0.00005 0.00004 1.90896 A37 1.93473 -0.00124 -0.00003 -0.00001 -0.00005 1.93469 A38 1.87335 -0.00090 -0.00044 0.00013 -0.00030 1.87305 A39 1.92083 -0.00067 0.00003 0.00000 0.00003 1.92086 A40 1.92256 0.00145 0.00030 -0.00003 0.00027 1.92283 A41 1.75194 -0.00558 -0.00068 0.00016 -0.00051 1.75143 A42 1.07848 -0.00555 -0.00027 -0.00010 -0.00036 1.07812 A43 1.69949 -0.00056 0.00050 0.00003 0.00053 1.70002 A44 2.65931 0.00114 -0.00056 0.00016 -0.00040 2.65891 A45 1.93444 -0.00072 0.00004 0.00000 0.00004 1.93448 A46 1.90080 0.00458 0.00004 0.00011 0.00014 1.90094 A47 1.90921 -0.00052 -0.00024 0.00005 -0.00019 1.90902 A48 1.92140 -0.00046 0.00006 -0.00018 -0.00012 1.92128 A49 1.92335 -0.00087 -0.00009 0.00007 -0.00002 1.92333 A50 1.87347 -0.00198 0.00020 -0.00006 0.00015 1.87362 D1 -0.00672 0.00138 0.00110 0.00028 0.00139 -0.00534 D2 2.13439 0.00125 0.00096 0.00025 0.00120 2.13559 D3 -3.14018 -0.00171 0.00202 0.00059 0.00261 -3.13756 D4 -0.99907 -0.00184 0.00188 0.00055 0.00243 -0.99664 D5 1.57359 0.00051 -0.00014 -0.00001 -0.00014 1.57345 D6 -2.56848 0.00038 -0.00028 -0.00004 -0.00032 -2.56881 D7 1.61993 0.00067 -0.00045 -0.00002 -0.00048 1.61945 D8 -2.52215 0.00054 -0.00060 -0.00006 -0.00066 -2.52281 D9 0.00962 -0.00292 -0.00100 -0.00007 -0.00107 0.00855 D10 -3.13852 -0.00043 -0.00174 -0.00032 -0.00206 -3.14058 D11 -1.07188 0.00393 -0.00025 0.00016 -0.00010 -1.07198 D12 -1.45116 0.00243 0.00005 0.00021 0.00025 -1.45091 D13 0.55758 -0.00112 0.00021 0.00009 0.00030 0.55788 D14 -1.35756 -0.00090 0.00041 0.00010 0.00051 -1.35704 D15 1.89453 -0.00296 0.00029 -0.00001 0.00029 1.89482 D16 2.44147 -0.00167 0.00065 0.00024 0.00089 2.44237 D17 0.52634 -0.00145 0.00085 0.00025 0.00110 0.52744 D18 -2.50476 -0.00351 0.00073 0.00014 0.00087 -2.50388 D19 -1.70295 0.00068 0.00096 0.00027 0.00123 -1.70173 D20 2.66509 0.00090 0.00116 0.00028 0.00144 2.66653 D21 -0.36600 -0.00115 0.00104 0.00017 0.00121 -0.36479 D22 0.00147 0.00055 -0.00076 -0.00037 -0.00113 0.00034 D23 2.13549 -0.00026 -0.00085 -0.00029 -0.00114 2.13435 D24 -2.11179 0.00047 -0.00048 -0.00032 -0.00080 -2.11259 D25 0.02222 -0.00033 -0.00056 -0.00025 -0.00081 0.02142 D26 0.00417 -0.00233 0.00022 0.00035 0.00057 0.00474 D27 3.13682 0.00039 0.00008 0.00039 0.00047 3.13728 D28 -1.59998 -0.00232 -0.00063 -0.00013 -0.00076 -1.60073 D29 -2.15654 -0.00109 0.00029 0.00031 0.00061 -2.15593 D30 0.97611 0.00163 0.00015 0.00036 0.00050 0.97661 D31 2.52250 -0.00108 -0.00056 -0.00017 -0.00072 2.52178 D32 -0.00860 0.00328 0.00048 -0.00018 0.00029 -0.00831 D33 3.14017 0.00110 0.00059 -0.00021 0.00037 3.14055 D34 1.44410 -0.00141 0.00076 0.00004 0.00080 1.44490 D35 0.09312 0.00106 0.00086 0.00013 0.00099 0.09411 D36 -1.83158 -0.00029 0.00097 0.00016 0.00113 -1.83045 D37 2.42278 0.00004 0.00095 0.00017 0.00111 2.42389 D38 3.09699 -0.00052 0.00004 -0.00002 0.00001 3.09700 D39 -0.94324 -0.00088 0.00003 -0.00006 -0.00003 -0.94327 D40 -0.04262 -0.00004 -0.00007 0.00008 0.00001 -0.04262 D41 2.20033 -0.00040 -0.00008 0.00004 -0.00004 2.20029 D42 0.00023 0.00002 -0.00028 0.00005 -0.00023 0.00000 D43 -3.14029 0.00057 -0.00006 0.00006 0.00000 -3.14029 D44 3.13971 -0.00049 -0.00017 -0.00006 -0.00022 3.13949 D45 -0.00080 0.00007 0.00005 -0.00005 0.00000 -0.00080 D46 -1.22331 0.00004 0.00047 0.00005 0.00052 -1.22280 D47 3.01663 0.00033 0.00092 -0.00006 0.00086 3.01749 D48 0.89340 0.00017 0.00050 0.00002 0.00052 0.89393 D49 1.03662 -0.00015 0.00041 0.00004 0.00044 1.03706 D50 -1.00662 0.00013 0.00086 -0.00008 0.00078 -1.00583 D51 -3.12985 -0.00003 0.00044 0.00001 0.00045 -3.12940 D52 -3.12211 0.00070 -0.00005 0.00002 -0.00003 -3.12214 D53 0.01847 0.00018 -0.00025 0.00001 -0.00024 0.01823 D54 0.94622 0.00102 0.00006 0.00000 0.00006 0.94628 D55 -2.19638 0.00050 -0.00014 -0.00001 -0.00016 -2.19654 D56 -2.43569 0.00115 -0.00005 0.00002 -0.00003 -2.43572 D57 -0.91322 -0.00139 0.00042 0.00001 0.00043 -0.91278 D58 1.20304 0.00058 0.00054 -0.00014 0.00041 1.20345 D59 -3.03745 0.00052 0.00067 -0.00012 0.00056 -3.03689 D60 1.61477 0.00106 -0.00005 0.00005 0.00000 1.61477 D61 3.13724 -0.00148 0.00042 0.00005 0.00047 3.13771 D62 -1.02969 0.00049 0.00055 -0.00010 0.00044 -1.02924 D63 1.01301 0.00043 0.00068 -0.00008 0.00060 1.01360 D64 -0.62896 0.00363 -0.00075 -0.00008 -0.00083 -0.62979 D65 -2.69037 0.00166 -0.00060 -0.00009 -0.00068 -2.69105 D66 1.50160 0.00219 -0.00054 -0.00015 -0.00069 1.50091 D67 1.10647 -0.00554 -0.00077 -0.00009 -0.00086 1.10562 D68 0.01447 0.00057 -0.00065 0.00000 -0.00065 0.01381 D69 -2.08961 -0.00440 -0.00077 -0.00002 -0.00078 -2.09039 D70 2.13039 -0.00115 -0.00100 0.00012 -0.00088 2.12951 D71 -3.07095 -0.00344 -0.00073 -0.00014 -0.00087 -3.07182 D72 2.12023 0.00267 -0.00061 -0.00005 -0.00066 2.11957 D73 0.01616 -0.00230 -0.00072 -0.00007 -0.00079 0.01536 D74 -2.04704 0.00095 -0.00095 0.00007 -0.00089 -2.04792 D75 -1.00874 -0.00407 -0.00107 0.00000 -0.00106 -1.00979 D76 -2.10074 0.00204 -0.00095 0.00010 -0.00085 -2.10160 D77 2.07837 -0.00293 -0.00106 0.00008 -0.00098 2.07739 D78 0.01518 0.00032 -0.00129 0.00021 -0.00108 0.01410 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006368 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-3.276162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852968 -0.885300 -0.919519 2 6 0 -1.555175 -0.222408 -0.539947 3 6 0 -1.547194 -0.243587 0.985145 4 6 0 -2.836815 -0.915430 1.365556 5 8 0 -3.561933 -1.277677 0.222662 6 1 0 -0.687362 -0.752786 -0.995419 7 1 0 -0.668442 -0.764683 1.425322 8 8 0 -3.353225 -1.203914 2.432657 9 8 0 -3.383119 -1.144964 -1.987251 10 6 0 -0.300793 1.925781 0.916017 11 6 0 -1.515856 1.339271 1.546101 12 6 0 -1.515993 1.339330 -1.062325 13 6 0 -0.299734 1.926358 -0.429256 14 1 0 -1.490229 1.329878 -2.175115 15 1 0 0.505059 2.313550 -1.061839 16 1 0 0.503926 2.312081 1.549532 17 1 0 -1.490209 1.301604 2.656556 18 6 0 -2.763154 2.021582 1.006305 19 1 0 -2.803416 3.070735 1.397981 20 1 0 -3.673441 1.487959 1.386823 21 6 0 -2.759027 2.032419 -0.518823 22 1 0 -2.781035 3.087189 -0.896102 23 1 0 -3.674375 1.517300 -0.912230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505910 0.000000 3 C 2.396787 1.525260 0.000000 4 C 2.285331 2.398713 1.503067 0.000000 5 O 1.400418 2.392121 2.389539 1.401151 0.000000 6 H 2.170983 1.114385 2.218384 3.197000 3.165817 7 H 3.207020 2.223204 1.112430 2.174429 3.175192 8 O 3.404241 3.610084 2.505846 1.220084 2.221053 9 O 1.220056 2.507424 3.608080 3.404768 2.221104 10 C 4.217222 2.882364 2.502889 3.834838 4.623626 11 C 3.579925 2.606143 1.679612 2.619391 3.575799 12 C 2.599399 1.647253 2.588192 3.566949 3.561712 13 C 3.829462 2.491100 2.874952 4.211163 4.618742 14 H 2.888007 2.255567 3.530762 4.403527 4.103734 15 H 4.639961 3.308779 3.865338 5.242774 5.575597 16 H 5.252447 3.876784 3.325217 4.648788 5.583741 17 H 4.407717 3.541816 2.276944 2.897459 4.107136 18 C 3.488097 2.980872 2.570991 2.959819 3.483856 19 H 4.585136 4.019759 3.568369 3.986437 4.567867 20 H 3.409508 3.335393 2.771376 2.544931 3.002740 21 C 2.946602 2.556159 2.985073 3.499536 3.485856 22 H 3.973209 3.547254 4.019394 4.597735 4.573127 23 H 2.539143 2.766982 3.350471 3.436276 3.018695 6 7 8 9 10 6 H 0.000000 7 H 2.420844 0.000000 8 O 4.366011 2.900984 0.000000 9 O 2.899076 4.377184 4.420402 0.000000 10 C 3.313268 2.762816 4.627368 5.230599 0.000000 11 C 3.394470 2.271413 3.260322 4.705600 1.489087 12 C 2.251235 3.366541 4.696638 3.242432 2.394676 13 C 2.765612 3.288937 5.226180 4.622513 1.345274 14 H 2.524632 4.245664 5.578747 3.121405 3.365256 15 H 3.290698 4.127782 6.282548 5.285417 2.170639 16 H 4.158047 3.294898 5.293368 6.290399 1.094597 17 H 4.266380 2.541806 3.130268 5.579762 2.198587 18 C 4.001615 3.510934 3.575820 4.401448 2.465877 19 H 4.982505 4.389679 4.432321 5.437643 2.793981 20 H 4.428621 3.755782 2.905596 4.289632 3.433381 21 C 3.503756 3.996751 4.420199 3.555494 2.848341 22 H 4.374784 4.968800 5.460916 4.411828 3.283937 23 H 3.752660 4.439282 4.323935 2.885854 3.858808 11 12 13 14 15 11 C 0.000000 12 C 2.608426 0.000000 13 C 2.392835 1.491530 0.000000 14 H 3.721315 1.113128 2.195697 0.000000 15 H 3.440155 2.243603 1.094427 2.487603 0.000000 16 H 2.241850 3.442109 2.170313 4.337554 2.611372 17 H 1.111390 3.719161 3.365975 4.831753 4.339538 18 C 1.520749 2.510001 2.852777 3.495743 3.878617 19 H 2.162803 3.272357 3.304060 4.185935 4.191663 20 H 2.168559 3.267261 3.856453 4.180766 4.912983 21 C 2.507954 1.523450 2.463207 2.201526 3.320866 22 H 3.258872 2.164017 2.778907 2.527884 3.380000 23 H 3.276322 2.170902 3.433481 2.529921 4.257236 16 17 18 19 20 16 H 0.000000 17 H 2.494622 0.000000 18 C 3.324649 2.205013 0.000000 19 H 3.396620 2.537390 1.120604 0.000000 20 H 4.260991 2.532479 1.121682 1.806169 0.000000 21 C 3.873392 3.496715 1.525171 2.180414 2.182676 22 H 4.168080 4.180421 2.180594 2.294250 2.926716 23 H 4.914280 4.189670 2.182979 2.916985 2.299240 21 22 23 21 C 0.000000 22 H 1.120430 0.000000 23 H 1.121597 1.806340 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 -1.420420 1.141255 -0.205427 2 6 0 -0.128473 0.761212 -0.879375 3 6 0 -0.132514 -0.764042 -0.880504 4 6 0 -1.422748 -1.144072 -0.209621 5 8 0 -2.143243 -0.000900 0.160881 6 1 0 -0.064156 1.205315 -1.899420 7 1 0 -0.049219 -1.215476 -1.893800 8 8 0 -1.950102 -2.211164 0.058367 9 8 0 -1.944276 2.209228 0.065764 10 6 0 2.358192 -0.678089 -0.649316 11 6 0 1.182083 -1.307266 0.012713 12 6 0 1.167235 1.300945 -0.017243 13 6 0 2.351632 0.667073 -0.665373 14 1 0 1.168042 2.413377 -0.056585 15 1 0 3.128354 1.299022 -1.107087 16 1 0 3.141336 -1.312143 -1.076873 17 1 0 1.172398 -2.418213 -0.017140 18 6 0 1.017492 -0.752132 1.418918 19 1 0 1.853764 -1.131678 2.061060 20 1 0 0.058875 -1.133042 1.859521 21 6 0 1.020062 0.772967 1.404192 22 1 0 1.867078 1.162263 2.025783 23 1 0 0.069251 1.166158 1.850664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826581 0.8915326 0.6700974 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 473.6715321681 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) = -0.145218909121 A.U. after 10 cycles Convg = 0.7449D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003331 0.000051876 -0.000049352 2 6 0.001146032 0.045545753 -0.015248100 3 6 0.001026852 0.052264579 0.018581349 4 6 -0.000008834 0.000048487 -0.000060995 5 8 0.000040555 -0.000039796 0.000034066 6 1 -0.000007796 0.000001658 0.000005624 7 1 -0.000007223 -0.000000097 -0.000013948 8 8 -0.000011314 0.000050740 -0.000008572 9 8 -0.000003787 -0.000025964 0.000023686 10 6 -0.000000082 -0.000006893 -0.000023337 11 6 -0.001026424 -0.052292700 -0.018523082 12 6 -0.001175678 -0.045517985 0.015256683 13 6 -0.000010065 -0.000016358 0.000021125 14 1 0.000013066 -0.000002900 -0.000005449 15 1 0.000002131 0.000005261 -0.000003063 16 1 0.000003791 0.000005677 -0.000005042 17 1 -0.000002529 -0.000005975 -0.000003850 18 6 -0.000027759 -0.000004107 0.000046868 19 1 0.000015894 0.000001999 -0.000021987 20 1 -0.000003167 -0.000032293 0.000027264 21 6 0.000024943 -0.000045321 -0.000088103 22 1 -0.000010951 0.000014568 0.000040698 23 1 0.000025677 -0.000000207 0.000017517 ------------------------------------------------------------------- Cartesian Forces: Max 0.052292700 RMS 0.012493999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048096045 RMS 0.005463015 Search for a local minimum. Step number 33 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -5.37D-07 DEPred=-3.28D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.16D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00259 0.00465 0.00666 0.01314 0.01936 Eigenvalues --- 0.02256 0.02349 0.02477 0.02524 0.02833 Eigenvalues --- 0.03152 0.03518 0.03693 0.04281 0.04324 Eigenvalues --- 0.04895 0.05269 0.06137 0.06961 0.07175 Eigenvalues --- 0.08010 0.08392 0.08720 0.09210 0.10279 Eigenvalues --- 0.11115 0.11153 0.11833 0.13578 0.15452 Eigenvalues --- 0.15909 0.16064 0.17933 0.18377 0.19795 Eigenvalues --- 0.20778 0.24777 0.26501 0.29332 0.29728 Eigenvalues --- 0.30836 0.31044 0.32042 0.32750 0.33690 Eigenvalues --- 0.33776 0.33881 0.33989 0.35350 0.35523 Eigenvalues --- 0.37804 0.40493 0.41759 0.45635 0.49739 Eigenvalues --- 0.51317 0.55967 0.64414 0.80429 0.97846 Eigenvalues --- 1.277051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.47293604D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95722 -1.02495 -0.56415 0.74867 -0.11679 Iteration 1 RMS(Cart)= 0.00070938 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84576 0.00347 0.00004 -0.00001 0.00002 2.84578 R2 2.64641 -0.00080 0.00000 0.00007 0.00007 2.64647 R3 2.30557 -0.00001 -0.00001 0.00003 0.00002 2.30559 R4 5.56827 -0.00932 0.00101 0.00023 0.00125 5.56952 R5 4.79829 -0.00009 0.00020 0.00055 0.00075 4.79903 R6 2.88232 0.00118 0.00005 0.00002 0.00007 2.88239 R7 2.10588 -0.00001 0.00003 -0.00001 0.00002 2.10590 R8 3.11286 -0.04135 0.00000 0.00000 0.00000 3.11286 R9 2.84038 0.00210 -0.00003 -0.00002 -0.00005 2.84033 R10 2.10219 -0.00001 -0.00001 -0.00001 -0.00002 2.10217 R11 3.17401 -0.04810 0.00000 0.00000 0.00000 3.17401 R12 2.64779 0.00150 -0.00004 0.00000 -0.00004 2.64775 R13 2.30563 -0.00001 0.00003 -0.00001 0.00002 2.30564 R14 4.80922 -0.00496 0.00020 -0.00082 -0.00061 4.80861 R15 2.81397 -0.00005 0.00001 -0.00001 0.00000 2.81397 R16 2.54220 -0.00082 0.00001 0.00000 0.00000 2.54220 R17 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 R18 2.10022 0.00000 0.00001 0.00000 0.00001 2.10023 R19 2.87380 0.00247 -0.00007 0.00004 -0.00003 2.87377 R20 2.81858 -0.00064 0.00000 0.00000 0.00000 2.81858 R21 2.10351 0.00001 0.00002 -0.00001 0.00001 2.10352 R22 2.87890 0.00222 -0.00003 -0.00005 -0.00009 2.87881 R23 2.06817 0.00001 0.00000 0.00001 0.00001 2.06818 R24 2.11763 -0.00001 0.00006 -0.00004 0.00002 2.11765 R25 2.11967 -0.00042 0.00003 -0.00002 0.00001 2.11968 R26 2.88216 -0.00078 0.00013 -0.00007 0.00006 2.88221 R27 2.11731 0.00000 -0.00001 0.00000 -0.00001 2.11729 R28 2.11951 0.00189 -0.00002 -0.00003 -0.00006 2.11945 A1 1.93269 0.00031 0.00002 -0.00005 -0.00004 1.93266 A2 2.33056 -0.00054 0.00010 0.00003 0.00013 2.33069 A3 1.04993 -0.00688 -0.00034 -0.00006 -0.00039 1.04954 A4 1.43190 -0.00543 -0.00044 -0.00006 -0.00049 1.43140 A5 2.01990 0.00025 -0.00013 0.00003 -0.00011 2.01979 A6 1.75450 0.00156 -0.00043 -0.00023 -0.00065 1.75384 A7 1.66996 0.00125 -0.00059 -0.00032 -0.00091 1.66905 A8 1.92155 0.00266 0.00148 0.00023 0.00170 1.92325 A9 1.63417 0.00194 0.00173 0.00030 0.00203 1.63620 A10 1.82392 0.00047 -0.00004 0.00003 -0.00001 1.82391 A11 1.93755 -0.00004 -0.00023 0.00000 -0.00023 1.93732 A12 1.98012 -0.00033 -0.00002 -0.00001 -0.00003 1.98009 A13 1.82842 -0.00167 0.00000 0.00000 0.00000 1.82842 A14 1.98918 -0.00032 -0.00006 -0.00002 -0.00008 1.98910 A15 1.94791 0.00043 0.00008 -0.00001 0.00007 1.94798 A16 1.93173 0.00174 0.00003 -0.00001 0.00002 1.93174 A17 2.33255 -0.00096 -0.00002 -0.00002 -0.00004 2.33252 A18 1.43241 -0.00512 0.00016 0.00018 0.00034 1.43275 A19 2.01887 -0.00075 -0.00001 0.00003 0.00002 2.01890 A20 1.65173 0.00197 0.00099 0.00031 0.00129 1.65302 A21 1.64772 0.00147 -0.00101 -0.00040 -0.00142 1.64630 A22 1.90799 -0.00082 -0.00001 0.00003 0.00002 1.90801 A23 2.00859 -0.00037 -0.00003 0.00002 -0.00002 2.00858 A24 2.08747 0.00019 0.00002 0.00001 0.00003 2.08750 A25 2.18712 0.00018 0.00002 -0.00003 -0.00001 2.18710 A26 2.00127 -0.00038 0.00001 0.00000 0.00001 2.00128 A27 1.92021 0.00109 -0.00002 0.00005 0.00003 1.92024 A28 1.97011 -0.00072 0.00002 0.00001 0.00003 1.97014 A29 1.99191 -0.00006 -0.00002 -0.00006 -0.00008 1.99184 A30 1.91226 0.00100 0.00012 0.00001 0.00013 1.91240 A31 1.95994 -0.00081 0.00004 -0.00001 0.00003 1.95997 A32 2.00825 -0.00090 0.00003 -0.00002 0.00001 2.00825 A33 2.18797 0.00045 -0.00001 0.00001 0.00000 2.18797 A34 2.08697 0.00045 -0.00002 0.00002 0.00000 2.08696 A35 1.90230 0.00268 -0.00003 0.00004 0.00001 1.90230 A36 1.90896 -0.00129 0.00002 0.00005 0.00007 1.90903 A37 1.93469 -0.00124 -0.00003 -0.00001 -0.00004 1.93464 A38 1.87305 -0.00089 -0.00017 0.00012 -0.00006 1.87299 A39 1.92086 -0.00068 -0.00007 -0.00009 -0.00016 1.92070 A40 1.92283 0.00145 0.00028 -0.00009 0.00018 1.92301 A41 1.75143 -0.00558 -0.00038 0.00007 -0.00031 1.75113 A42 1.07812 -0.00555 -0.00007 -0.00010 -0.00017 1.07795 A43 1.70002 -0.00056 0.00029 0.00009 0.00038 1.70040 A44 2.65891 0.00113 0.00001 0.00001 0.00002 2.65893 A45 1.93448 -0.00072 0.00000 0.00003 0.00003 1.93452 A46 1.90094 0.00458 0.00033 0.00003 0.00037 1.90131 A47 1.90902 -0.00052 -0.00020 0.00011 -0.00009 1.90893 A48 1.92128 -0.00045 -0.00033 -0.00009 -0.00042 1.92086 A49 1.92333 -0.00088 0.00001 -0.00005 -0.00004 1.92329 A50 1.87362 -0.00199 0.00020 -0.00004 0.00016 1.87378 D1 -0.00534 0.00137 0.00060 0.00020 0.00080 -0.00454 D2 2.13559 0.00125 0.00042 0.00020 0.00063 2.13622 D3 -3.13756 -0.00174 0.00177 0.00020 0.00197 -3.13559 D4 -0.99664 -0.00186 0.00159 0.00020 0.00180 -0.99484 D5 1.57345 0.00051 -0.00005 -0.00007 -0.00012 1.57333 D6 -2.56881 0.00039 -0.00023 -0.00006 -0.00029 -2.56910 D7 1.61945 0.00066 -0.00020 -0.00016 -0.00036 1.61909 D8 -2.52281 0.00054 -0.00038 -0.00015 -0.00053 -2.52334 D9 0.00855 -0.00291 -0.00019 0.00003 -0.00016 0.00839 D10 -3.14058 -0.00041 -0.00113 0.00003 -0.00110 3.14151 D11 -1.07198 0.00392 0.00031 0.00017 0.00048 -1.07150 D12 -1.45091 0.00243 0.00049 0.00022 0.00071 -1.45020 D13 0.55788 -0.00112 0.00007 0.00011 0.00019 0.55807 D14 -1.35704 -0.00090 0.00022 0.00012 0.00034 -1.35670 D15 1.89482 -0.00296 0.00071 -0.00002 0.00069 1.89551 D16 2.44237 -0.00167 0.00033 0.00017 0.00050 2.44287 D17 0.52744 -0.00145 0.00048 0.00018 0.00065 0.52810 D18 -2.50388 -0.00352 0.00096 0.00004 0.00100 -2.50288 D19 -1.70173 0.00069 0.00061 0.00018 0.00079 -1.70094 D20 2.66653 0.00090 0.00076 0.00019 0.00094 2.66748 D21 -0.36479 -0.00116 0.00124 0.00005 0.00129 -0.36350 D22 0.00034 0.00055 -0.00075 -0.00033 -0.00107 -0.00073 D23 2.13435 -0.00026 -0.00069 -0.00035 -0.00103 2.13331 D24 -2.11259 0.00047 -0.00042 -0.00034 -0.00076 -2.11335 D25 0.02142 -0.00034 -0.00036 -0.00036 -0.00072 0.02069 D26 0.00474 -0.00232 0.00069 0.00037 0.00106 0.00580 D27 3.13728 0.00040 0.00083 0.00036 0.00119 3.13847 D28 -1.60073 -0.00231 -0.00043 -0.00003 -0.00045 -1.60119 D29 -2.15593 -0.00109 0.00072 0.00039 0.00111 -2.15482 D30 0.97661 0.00163 0.00086 0.00038 0.00124 0.97785 D31 2.52178 -0.00108 -0.00040 0.00000 -0.00040 2.52138 D32 -0.00831 0.00328 -0.00032 -0.00026 -0.00058 -0.00889 D33 3.14055 0.00110 -0.00044 -0.00025 -0.00069 3.13986 D34 1.44490 -0.00141 0.00021 0.00005 0.00026 1.44516 D35 0.09411 0.00105 0.00066 0.00003 0.00069 0.09480 D36 -1.83045 -0.00029 0.00074 0.00007 0.00081 -1.82964 D37 2.42389 0.00003 0.00076 0.00006 0.00081 2.42470 D38 3.09700 -0.00052 -0.00007 0.00009 0.00002 3.09702 D39 -0.94327 -0.00088 -0.00006 0.00015 0.00008 -0.94319 D40 -0.04262 -0.00004 0.00002 -0.00009 -0.00007 -0.04268 D41 2.20029 -0.00040 0.00003 -0.00003 0.00000 2.20030 D42 0.00000 0.00002 -0.00003 -0.00014 -0.00017 -0.00017 D43 -3.14029 0.00057 0.00007 -0.00014 -0.00007 -3.14036 D44 3.13949 -0.00048 -0.00013 0.00005 -0.00008 3.13941 D45 -0.00080 0.00007 -0.00003 0.00005 0.00002 -0.00078 D46 -1.22280 0.00004 0.00045 0.00003 0.00049 -1.22231 D47 3.01749 0.00032 0.00067 -0.00016 0.00051 3.01800 D48 0.89393 0.00016 0.00033 -0.00007 0.00026 0.89419 D49 1.03706 -0.00015 0.00046 0.00008 0.00054 1.03761 D50 -1.00583 0.00013 0.00068 -0.00011 0.00057 -1.00526 D51 -3.12940 -0.00003 0.00034 -0.00002 0.00032 -3.12908 D52 -3.12214 0.00070 0.00005 0.00002 0.00007 -3.12207 D53 0.01823 0.00019 -0.00004 0.00002 -0.00002 0.01821 D54 0.94628 0.00101 -0.00009 0.00007 -0.00002 0.94626 D55 -2.19654 0.00050 -0.00018 0.00007 -0.00011 -2.19665 D56 -2.43572 0.00115 0.00005 -0.00006 -0.00001 -2.43573 D57 -0.91278 -0.00139 0.00038 -0.00002 0.00036 -0.91242 D58 1.20345 0.00059 0.00018 -0.00008 0.00010 1.20355 D59 -3.03689 0.00052 0.00050 -0.00005 0.00045 -3.03644 D60 1.61477 0.00105 -0.00005 0.00001 -0.00004 1.61473 D61 3.13771 -0.00148 0.00027 0.00006 0.00034 3.13804 D62 -1.02924 0.00050 0.00008 -0.00001 0.00008 -1.02917 D63 1.01360 0.00042 0.00040 0.00003 0.00042 1.01402 D64 -0.62979 0.00364 -0.00062 0.00000 -0.00062 -0.63041 D65 -2.69105 0.00166 -0.00050 -0.00013 -0.00063 -2.69169 D66 1.50091 0.00219 -0.00047 -0.00004 -0.00051 1.50040 D67 1.10562 -0.00555 -0.00043 -0.00006 -0.00048 1.10513 D68 0.01381 0.00057 -0.00046 0.00002 -0.00044 0.01337 D69 -2.09039 -0.00440 -0.00066 0.00001 -0.00064 -2.09103 D70 2.12951 -0.00114 -0.00071 0.00014 -0.00056 2.12895 D71 -3.07182 -0.00345 -0.00053 -0.00009 -0.00061 -3.07243 D72 2.11957 0.00267 -0.00055 -0.00001 -0.00057 2.11900 D73 0.01536 -0.00231 -0.00076 -0.00002 -0.00077 0.01459 D74 -2.04792 0.00095 -0.00080 0.00012 -0.00069 -2.04861 D75 -1.00979 -0.00407 -0.00061 -0.00006 -0.00067 -1.01046 D76 -2.10160 0.00204 -0.00064 0.00002 -0.00062 -2.10222 D77 2.07739 -0.00293 -0.00084 0.00001 -0.00082 2.07656 D78 0.01410 0.00033 -0.00089 0.00015 -0.00074 0.01336 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004672 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-8.852078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852475 -0.885914 -0.919986 2 6 0 -1.555130 -0.222281 -0.540139 3 6 0 -1.547412 -0.243559 0.984989 4 6 0 -2.837400 -0.914786 1.365140 5 8 0 -3.561874 -1.277844 0.222123 6 1 0 -0.687069 -0.752400 -0.995462 7 1 0 -0.668944 -0.765085 1.425195 8 8 0 -3.354572 -1.202137 2.432186 9 8 0 -3.381616 -1.147436 -1.987774 10 6 0 -0.300592 1.925646 0.915929 11 6 0 -1.515617 1.339213 1.546164 12 6 0 -1.516243 1.339555 -1.062249 13 6 0 -0.299844 1.926470 -0.429345 14 1 0 -1.490619 1.330282 -2.175051 15 1 0 0.504846 2.313709 -1.062042 16 1 0 0.504311 2.311774 1.549318 17 1 0 -1.489752 1.301340 2.656612 18 6 0 -2.762937 2.021715 1.006711 19 1 0 -2.802747 3.070997 1.398114 20 1 0 -3.673263 1.488515 1.387743 21 6 0 -2.759238 2.032378 -0.518450 22 1 0 -2.781824 3.087246 -0.895401 23 1 0 -3.674497 1.516891 -0.911494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505920 0.000000 3 C 2.396818 1.525295 0.000000 4 C 2.285358 2.398722 1.503040 0.000000 5 O 1.400453 2.392128 2.389511 1.401128 0.000000 6 H 2.170830 1.114395 2.218399 3.197301 3.165929 7 H 3.206600 2.223174 1.112420 2.174448 3.174799 8 O 3.404285 3.610101 2.505809 1.220093 2.221055 9 O 1.220064 2.507511 3.608132 3.404751 2.221068 10 C 4.217529 2.882289 2.502954 3.834741 4.623815 11 C 3.580541 2.606240 1.679612 2.619235 3.576204 12 C 2.599705 1.647253 2.588128 3.566473 3.561600 13 C 3.829642 2.491014 2.875030 4.210951 4.618753 14 H 2.888142 2.255560 3.530729 4.403078 4.103518 15 H 4.639975 3.308644 3.865452 5.242614 5.575530 16 H 5.252683 3.876669 3.325321 4.648833 5.583964 17 H 4.408303 3.541879 2.276919 2.897459 4.107628 18 C 3.489195 2.981117 2.570883 2.959233 3.484389 19 H 4.586197 4.019833 3.568308 3.986071 4.568550 20 H 3.411337 3.336171 2.771558 2.544609 3.003967 21 C 2.947261 2.556136 2.984751 3.498542 3.485719 22 H 3.973864 3.547387 4.019192 4.596672 4.572892 23 H 2.539540 2.766647 3.349675 3.434653 3.017998 6 7 8 9 10 6 H 0.000000 7 H 2.420759 0.000000 8 O 4.366533 2.901318 0.000000 9 O 2.898503 4.376431 4.420381 0.000000 10 C 3.312810 2.763162 4.626970 5.231446 0.000000 11 C 3.394289 2.271466 3.259640 4.706814 1.489088 12 C 2.251281 3.366720 4.695821 3.243662 2.394681 13 C 2.765281 3.289380 5.225697 4.623302 1.345275 14 H 2.524814 4.245879 5.578002 3.122504 3.365231 15 H 3.290306 4.128329 6.282190 5.285933 2.170643 16 H 4.157457 3.295298 5.293204 6.291072 1.094599 17 H 4.266121 2.541697 3.129747 5.580858 2.198598 18 C 4.001705 3.510868 3.574247 4.403774 2.465890 19 H 4.982336 4.389690 4.430970 5.440084 2.793763 20 H 4.429303 3.755802 2.903797 4.292716 3.433453 21 C 3.503771 3.996609 4.418457 3.557736 2.848468 22 H 4.375030 4.968892 5.458909 4.414245 3.284318 23 H 3.752526 4.438567 4.321535 2.888390 3.858729 11 12 13 14 15 11 C 0.000000 12 C 2.608413 0.000000 13 C 2.392825 1.491530 0.000000 14 H 3.721310 1.113135 2.195649 0.000000 15 H 3.440152 2.243608 1.094433 2.487528 0.000000 16 H 2.241873 3.442111 2.170307 4.337510 2.611361 17 H 1.111394 3.719151 3.365976 4.831749 4.339550 18 C 1.520733 2.510017 2.852745 3.495780 3.878582 19 H 2.162800 3.272059 3.303645 4.185604 4.191184 20 H 2.168600 3.267627 3.856627 4.181205 4.913144 21 C 2.507928 1.523403 2.463285 2.201513 3.320976 22 H 3.258856 2.164245 2.779358 2.528168 3.380581 23 H 3.276037 2.170768 3.433439 2.529965 4.257287 16 17 18 19 20 16 H 0.000000 17 H 2.494667 0.000000 18 C 3.324675 2.205020 0.000000 19 H 3.396457 2.537609 1.120613 0.000000 20 H 4.260985 2.532347 1.121687 1.806144 0.000000 21 C 3.873561 3.496716 1.525202 2.180330 2.182842 22 H 4.168536 4.180395 2.180308 2.293668 2.926321 23 H 4.914252 4.189385 2.182957 2.917102 2.299413 21 22 23 21 C 0.000000 22 H 1.120424 0.000000 23 H 1.121566 1.806416 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 -1.421548 1.140637 -0.204853 2 6 0 -0.128984 0.762102 -0.878487 3 6 0 -0.132018 -0.763188 -0.881089 4 6 0 -1.421613 -1.144715 -0.209887 5 8 0 -2.143306 -0.002416 0.160885 6 1 0 -0.064732 1.207200 -1.898112 7 1 0 -0.048930 -1.213504 -1.894889 8 8 0 -1.947598 -2.212451 0.058266 9 8 0 -1.947191 2.207925 0.065614 10 6 0 2.358739 -0.675533 -0.650391 11 6 0 1.183267 -1.306524 0.011047 12 6 0 1.166248 1.301699 -0.015554 13 6 0 2.351109 0.669645 -0.664612 14 1 0 1.166215 2.414187 -0.053488 15 1 0 3.127270 1.302813 -1.105585 16 1 0 3.142337 -1.308368 -1.078923 17 1 0 1.174440 -2.417441 -0.020290 18 6 0 1.018455 -0.753368 1.417988 19 1 0 1.855437 -1.132649 2.059378 20 1 0 0.060499 -1.136037 1.858519 21 6 0 1.019396 0.771780 1.405142 22 1 0 1.865882 1.160775 2.027632 23 1 0 0.068044 1.163353 1.851809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826703 0.8914657 0.6700570 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 473.6671102824 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) = -0.145219161880 A.U. after 10 cycles Convg = 0.7553D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007824 -0.000014416 -0.000038322 2 6 0.001127647 0.045536902 -0.015222480 3 6 0.001044515 0.052287360 0.018563990 4 6 -0.000015768 0.000028769 -0.000041395 5 8 0.000032430 -0.000014663 0.000014325 6 1 -0.000002224 0.000012496 0.000004975 7 1 -0.000005587 -0.000000760 -0.000007054 8 8 -0.000007795 0.000041145 -0.000015765 9 8 0.000001822 0.000028754 0.000042612 10 6 -0.000010449 -0.000000440 -0.000027065 11 6 -0.001032345 -0.052304900 -0.018526530 12 6 -0.001152507 -0.045530811 0.015218186 13 6 -0.000006621 -0.000012598 0.000024675 14 1 0.000008915 -0.000000814 -0.000004264 15 1 -0.000001480 0.000003582 -0.000000819 16 1 0.000001300 0.000003878 -0.000003894 17 1 -0.000002621 -0.000002852 -0.000006257 18 6 -0.000021603 0.000011340 0.000046974 19 1 0.000016240 -0.000001354 -0.000011385 20 1 0.000004561 -0.000034737 0.000012847 21 6 0.000003749 -0.000038036 -0.000027374 22 1 0.000003060 0.000001025 -0.000002520 23 1 0.000006936 0.000001131 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.052304900 RMS 0.012494858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048098081 RMS 0.005463212 Search for a local minimum. Step number 34 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.53D-07 DEPred=-8.85D-08 R= 2.86D+00 Trust test= 2.86D+00 RLast= 7.18D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00240 0.00442 0.00687 0.01070 0.01933 Eigenvalues --- 0.02025 0.02299 0.02432 0.02488 0.02822 Eigenvalues --- 0.03151 0.03429 0.03761 0.04089 0.04284 Eigenvalues --- 0.04861 0.05332 0.06041 0.06964 0.07208 Eigenvalues --- 0.07893 0.08492 0.08819 0.09323 0.10416 Eigenvalues --- 0.10871 0.11190 0.11722 0.13500 0.15472 Eigenvalues --- 0.15900 0.16019 0.17902 0.18351 0.20121 Eigenvalues --- 0.20853 0.24459 0.26763 0.29166 0.29652 Eigenvalues --- 0.30732 0.31053 0.32045 0.32577 0.33569 Eigenvalues --- 0.33775 0.33884 0.33939 0.35158 0.35488 Eigenvalues --- 0.36731 0.40276 0.41737 0.45564 0.49723 Eigenvalues --- 0.51386 0.55997 0.64250 0.80325 0.98177 Eigenvalues --- 1.281441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.47271814D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82323 -0.89347 -0.34892 0.65186 -0.23271 Iteration 1 RMS(Cart)= 0.00053289 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84578 0.00347 0.00000 -0.00001 -0.00001 2.84577 R2 2.64647 -0.00082 0.00006 -0.00004 0.00002 2.64649 R3 2.30559 -0.00004 0.00000 -0.00003 -0.00003 2.30556 R4 5.56952 -0.00933 0.00040 0.00005 0.00045 5.56997 R5 4.79903 -0.00009 0.00023 0.00000 0.00023 4.79926 R6 2.88239 0.00117 0.00005 -0.00001 0.00004 2.88243 R7 2.10590 -0.00001 0.00000 -0.00001 -0.00001 2.10589 R8 3.11286 -0.04135 0.00000 0.00000 0.00000 3.11286 R9 2.84033 0.00210 -0.00003 -0.00001 -0.00004 2.84030 R10 2.10217 -0.00001 -0.00002 -0.00001 -0.00003 2.10214 R11 3.17401 -0.04810 0.00000 0.00000 0.00000 3.17401 R12 2.64775 0.00150 -0.00005 -0.00003 -0.00007 2.64767 R13 2.30564 -0.00002 0.00001 0.00000 0.00001 2.30565 R14 4.80861 -0.00496 -0.00089 -0.00036 -0.00125 4.80736 R15 2.81397 -0.00005 -0.00002 0.00000 -0.00002 2.81395 R16 2.54220 -0.00082 -0.00003 0.00001 -0.00002 2.54218 R17 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 R18 2.10023 -0.00001 0.00000 -0.00001 -0.00001 2.10022 R19 2.87377 0.00247 -0.00001 -0.00001 -0.00002 2.87375 R20 2.81858 -0.00064 -0.00001 0.00000 -0.00001 2.81858 R21 2.10352 0.00000 0.00001 0.00001 0.00002 2.10354 R22 2.87881 0.00223 -0.00012 0.00003 -0.00009 2.87872 R23 2.06818 0.00000 0.00001 0.00000 0.00001 2.06818 R24 2.11765 -0.00001 -0.00001 0.00001 0.00000 2.11765 R25 2.11968 -0.00042 -0.00002 0.00003 0.00001 2.11970 R26 2.88221 -0.00078 0.00008 0.00008 0.00016 2.88237 R27 2.11729 0.00000 0.00000 0.00002 0.00001 2.11731 R28 2.11945 0.00190 -0.00005 0.00001 -0.00004 2.11941 A1 1.93266 0.00031 -0.00001 0.00000 -0.00001 1.93264 A2 2.33069 -0.00054 0.00009 0.00002 0.00011 2.33080 A3 1.04954 -0.00688 -0.00017 -0.00001 -0.00017 1.04937 A4 1.43140 -0.00543 -0.00020 0.00000 -0.00020 1.43120 A5 2.01979 0.00025 -0.00008 -0.00002 -0.00010 2.01969 A6 1.75384 0.00156 -0.00020 -0.00024 -0.00045 1.75339 A7 1.66905 0.00125 -0.00029 -0.00037 -0.00066 1.66839 A8 1.92325 0.00263 0.00075 0.00011 0.00086 1.92411 A9 1.63620 0.00192 0.00087 0.00018 0.00105 1.63724 A10 1.82391 0.00048 -0.00002 0.00001 -0.00001 1.82390 A11 1.93732 -0.00003 -0.00011 0.00008 -0.00003 1.93729 A12 1.98009 -0.00033 -0.00002 0.00002 0.00000 1.98009 A13 1.82842 -0.00167 0.00001 -0.00003 -0.00002 1.82840 A14 1.98910 -0.00032 -0.00003 -0.00002 -0.00004 1.98906 A15 1.94798 0.00043 0.00009 0.00000 0.00008 1.94806 A16 1.93174 0.00174 0.00000 0.00003 0.00003 1.93177 A17 2.33252 -0.00096 -0.00004 -0.00002 -0.00005 2.33247 A18 1.43275 -0.00514 0.00025 0.00012 0.00038 1.43312 A19 2.01890 -0.00076 0.00003 -0.00001 0.00002 2.01892 A20 1.65302 0.00196 0.00076 0.00030 0.00106 1.65407 A21 1.64630 0.00148 -0.00094 -0.00042 -0.00136 1.64493 A22 1.90801 -0.00082 0.00001 -0.00001 0.00000 1.90801 A23 2.00858 -0.00037 0.00000 0.00002 0.00002 2.00859 A24 2.08750 0.00019 0.00003 -0.00001 0.00003 2.08753 A25 2.18710 0.00018 -0.00004 -0.00001 -0.00004 2.18706 A26 2.00128 -0.00038 0.00002 0.00001 0.00004 2.00131 A27 1.92024 0.00108 0.00001 -0.00004 -0.00002 1.92021 A28 1.97014 -0.00072 0.00002 -0.00001 0.00001 1.97015 A29 1.99184 -0.00005 -0.00009 0.00002 -0.00007 1.99177 A30 1.91240 0.00098 0.00005 0.00002 0.00007 1.91246 A31 1.95997 -0.00081 0.00003 0.00005 0.00009 1.96006 A32 2.00825 -0.00090 0.00002 0.00000 0.00003 2.00828 A33 2.18797 0.00045 -0.00002 0.00001 -0.00001 2.18796 A34 2.08696 0.00045 -0.00001 -0.00001 -0.00002 2.08695 A35 1.90230 0.00267 -0.00001 -0.00003 -0.00003 1.90227 A36 1.90903 -0.00128 0.00004 0.00000 0.00004 1.90906 A37 1.93464 -0.00124 -0.00001 -0.00004 -0.00006 1.93459 A38 1.87299 -0.00089 0.00008 0.00004 0.00012 1.87311 A39 1.92070 -0.00067 -0.00014 0.00005 -0.00009 1.92061 A40 1.92301 0.00144 0.00005 -0.00001 0.00003 1.92304 A41 1.75113 -0.00557 -0.00005 -0.00003 -0.00007 1.75105 A42 1.07795 -0.00555 -0.00004 -0.00006 -0.00009 1.07786 A43 1.70040 -0.00056 0.00015 0.00017 0.00032 1.70072 A44 2.65893 0.00111 0.00018 -0.00023 -0.00005 2.65888 A45 1.93452 -0.00071 0.00001 0.00003 0.00004 1.93456 A46 1.90131 0.00456 0.00026 -0.00010 0.00016 1.90147 A47 1.90893 -0.00051 -0.00002 0.00001 0.00000 1.90892 A48 1.92086 -0.00043 -0.00034 0.00006 -0.00028 1.92059 A49 1.92329 -0.00089 0.00001 0.00000 0.00001 1.92330 A50 1.87378 -0.00200 0.00008 0.00000 0.00008 1.87386 D1 -0.00454 0.00138 0.00025 0.00020 0.00045 -0.00409 D2 2.13622 0.00126 0.00015 0.00028 0.00043 2.13664 D3 -3.13559 -0.00176 0.00086 0.00004 0.00090 -3.13469 D4 -0.99484 -0.00188 0.00076 0.00012 0.00088 -0.99396 D5 1.57333 0.00052 -0.00005 -0.00010 -0.00015 1.57318 D6 -2.56910 0.00040 -0.00015 -0.00002 -0.00017 -2.56927 D7 1.61909 0.00067 -0.00014 -0.00020 -0.00034 1.61876 D8 -2.52334 0.00055 -0.00024 -0.00012 -0.00036 -2.52370 D9 0.00839 -0.00292 0.00022 -0.00010 0.00013 0.00852 D10 3.14151 -0.00040 -0.00027 0.00003 -0.00024 3.14127 D11 -1.07150 0.00392 0.00047 0.00000 0.00046 -1.07104 D12 -1.45020 0.00242 0.00055 0.00004 0.00059 -1.44961 D13 0.55807 -0.00111 0.00008 0.00010 0.00018 0.55825 D14 -1.35670 -0.00090 0.00014 0.00015 0.00030 -1.35640 D15 1.89551 -0.00297 0.00045 -0.00004 0.00041 1.89592 D16 2.44287 -0.00166 0.00018 0.00023 0.00041 2.44328 D17 0.52810 -0.00144 0.00024 0.00029 0.00053 0.52862 D18 -2.50288 -0.00352 0.00054 0.00009 0.00064 -2.50224 D19 -1.70094 0.00070 0.00031 0.00012 0.00043 -1.70050 D20 2.66748 0.00091 0.00037 0.00018 0.00055 2.66803 D21 -0.36350 -0.00116 0.00068 -0.00002 0.00066 -0.36284 D22 -0.00073 0.00055 -0.00058 -0.00021 -0.00080 -0.00153 D23 2.13331 -0.00026 -0.00049 -0.00025 -0.00074 2.13258 D24 -2.11335 0.00046 -0.00043 -0.00033 -0.00075 -2.11410 D25 0.02069 -0.00035 -0.00033 -0.00036 -0.00069 0.02000 D26 0.00580 -0.00233 0.00076 0.00017 0.00093 0.00673 D27 3.13847 0.00039 0.00091 0.00028 0.00119 3.13966 D28 -1.60119 -0.00231 -0.00015 -0.00019 -0.00034 -1.60153 D29 -2.15482 -0.00110 0.00073 0.00022 0.00095 -2.15387 D30 0.97785 0.00163 0.00089 0.00032 0.00121 0.97906 D31 2.52138 -0.00108 -0.00017 -0.00015 -0.00032 2.52106 D32 -0.00889 0.00329 -0.00062 -0.00005 -0.00068 -0.00957 D33 3.13986 0.00111 -0.00075 -0.00013 -0.00088 3.13898 D34 1.44516 -0.00141 -0.00007 0.00019 0.00012 1.44527 D35 0.09480 0.00105 0.00027 0.00024 0.00050 0.09530 D36 -1.82964 -0.00029 0.00034 0.00024 0.00058 -1.82906 D37 2.42470 0.00004 0.00034 0.00027 0.00060 2.42531 D38 3.09702 -0.00052 0.00004 -0.00006 -0.00001 3.09700 D39 -0.94319 -0.00088 0.00010 -0.00010 0.00001 -0.94318 D40 -0.04268 -0.00004 -0.00005 0.00002 -0.00003 -0.04272 D41 2.20030 -0.00041 0.00001 -0.00002 -0.00001 2.20028 D42 -0.00017 0.00002 -0.00012 0.00004 -0.00008 -0.00025 D43 -3.14036 0.00057 -0.00008 0.00002 -0.00007 -3.14043 D44 3.13941 -0.00049 -0.00002 -0.00004 -0.00006 3.13935 D45 -0.00078 0.00007 0.00002 -0.00006 -0.00005 -0.00083 D46 -1.22231 0.00004 0.00025 0.00013 0.00038 -1.22193 D47 3.01800 0.00031 0.00014 0.00010 0.00024 3.01824 D48 0.89419 0.00017 0.00006 0.00015 0.00021 0.89440 D49 1.03761 -0.00015 0.00031 0.00010 0.00042 1.03803 D50 -1.00526 0.00012 0.00020 0.00007 0.00027 -1.00499 D51 -3.12908 -0.00003 0.00013 0.00012 0.00025 -3.12883 D52 -3.12207 0.00070 0.00005 0.00003 0.00008 -3.12199 D53 0.01821 0.00019 0.00002 0.00005 0.00007 0.01828 D54 0.94626 0.00101 0.00003 -0.00007 -0.00004 0.94622 D55 -2.19665 0.00050 0.00000 -0.00005 -0.00005 -2.19670 D56 -2.43573 0.00115 -0.00001 -0.00003 -0.00004 -2.43577 D57 -0.91242 -0.00139 0.00015 0.00014 0.00029 -0.91214 D58 1.20355 0.00061 -0.00010 0.00017 0.00007 1.20362 D59 -3.03644 0.00052 0.00014 0.00012 0.00025 -3.03619 D60 1.61473 0.00105 0.00004 -0.00011 -0.00007 1.61466 D61 3.13804 -0.00149 0.00020 0.00006 0.00026 3.13830 D62 -1.02917 0.00051 -0.00005 0.00009 0.00004 -1.02913 D63 1.01402 0.00042 0.00019 0.00004 0.00023 1.01425 D64 -0.63041 0.00365 -0.00026 -0.00016 -0.00042 -0.63083 D65 -2.69169 0.00167 -0.00031 -0.00015 -0.00047 -2.69215 D66 1.50040 0.00219 -0.00022 -0.00023 -0.00045 1.49995 D67 1.10513 -0.00555 -0.00015 -0.00018 -0.00032 1.10481 D68 0.01337 0.00057 -0.00016 -0.00018 -0.00034 0.01304 D69 -2.09103 -0.00440 -0.00027 -0.00011 -0.00038 -2.09141 D70 2.12895 -0.00114 -0.00017 -0.00014 -0.00031 2.12864 D71 -3.07243 -0.00345 -0.00025 -0.00021 -0.00046 -3.07289 D72 2.11900 0.00266 -0.00027 -0.00020 -0.00047 2.11853 D73 0.01459 -0.00231 -0.00038 -0.00014 -0.00051 0.01408 D74 -2.04861 0.00096 -0.00028 -0.00017 -0.00045 -2.04906 D75 -1.01046 -0.00407 -0.00022 -0.00014 -0.00035 -1.01081 D76 -2.10222 0.00204 -0.00023 -0.00013 -0.00036 -2.10258 D77 2.07656 -0.00293 -0.00034 -0.00007 -0.00040 2.07616 D78 0.01336 0.00033 -0.00024 -0.00010 -0.00034 0.01302 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003289 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.606107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852048 -0.886288 -0.920332 2 6 0 -1.554988 -0.222252 -0.540243 3 6 0 -1.547531 -0.243584 0.984905 4 6 0 -2.837891 -0.914204 1.364790 5 8 0 -3.561780 -1.277960 0.221673 6 1 0 -0.686705 -0.752110 -0.995431 7 1 0 -0.669346 -0.765489 1.425187 8 8 0 -3.355825 -1.200397 2.431783 9 8 0 -3.380657 -1.148708 -1.988146 10 6 0 -0.300472 1.925617 0.915826 11 6 0 -1.515359 1.339122 1.546244 12 6 0 -1.516422 1.339639 -1.062210 13 6 0 -0.299973 1.926582 -0.429436 14 1 0 -1.490874 1.330459 -2.175026 15 1 0 0.504581 2.313949 -1.062233 16 1 0 0.504565 2.311713 1.549068 17 1 0 -1.489304 1.301112 2.656676 18 6 0 -2.762760 2.021680 1.007083 19 1 0 -2.802249 3.071046 1.398286 20 1 0 -3.673056 1.488627 1.388415 21 6 0 -2.759407 2.032176 -0.518165 22 1 0 -2.782388 3.087107 -0.894938 23 1 0 -3.674620 1.516451 -0.910945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505914 0.000000 3 C 2.396823 1.525315 0.000000 4 C 2.285336 2.398706 1.503021 0.000000 5 O 1.400465 2.392123 2.389489 1.401089 0.000000 6 H 2.170796 1.114388 2.218411 3.197580 3.166057 7 H 3.206282 2.223147 1.112403 2.174477 3.174468 8 O 3.404281 3.610086 2.505769 1.220097 2.221040 9 O 1.220049 2.507551 3.608135 3.404669 2.220994 10 C 4.217680 2.882237 2.503070 3.834664 4.623947 11 C 3.580947 2.606317 1.679611 2.619064 3.576513 12 C 2.599766 1.647253 2.588097 3.566009 3.561415 13 C 3.829662 2.490950 2.875132 4.210741 4.618704 14 H 2.888083 2.255558 3.530721 4.402643 4.103252 15 H 4.639894 3.308566 3.865606 5.242473 5.575439 16 H 5.252809 3.876591 3.325495 4.648926 5.584164 17 H 4.408716 3.541927 2.276904 2.897461 4.108042 18 C 3.489868 2.981302 2.570739 2.958550 3.484670 19 H 4.586825 4.019872 3.568189 3.985551 4.568935 20 H 3.412416 3.336621 2.771504 2.543945 3.004608 21 C 2.947500 2.556083 2.984451 3.497547 3.485422 22 H 3.974087 3.547418 4.018978 4.595643 4.572535 23 H 2.539660 2.766469 3.349102 3.433245 3.017332 6 7 8 9 10 6 H 0.000000 7 H 2.420718 0.000000 8 O 4.367031 2.901647 0.000000 9 O 2.898301 4.375947 4.420302 0.000000 10 C 3.312447 2.763615 4.626583 5.231832 0.000000 11 C 3.394117 2.271514 3.258934 4.707499 1.489078 12 C 2.251290 3.366935 4.695016 3.244164 2.394688 13 C 2.765015 3.289880 5.225209 4.623592 1.345263 14 H 2.524922 4.246110 5.577273 3.122895 3.365210 15 H 3.290037 4.128958 6.281839 5.286055 2.170629 16 H 4.156996 3.295843 5.293082 6.291371 1.094600 17 H 4.265885 2.541600 3.129220 5.581506 2.198610 18 C 4.001747 3.510770 3.572573 4.405060 2.465850 19 H 4.982161 4.389647 4.429423 5.441397 2.793503 20 H 4.429663 3.755618 2.901741 4.294438 3.433457 21 C 3.503730 3.996486 4.416722 3.558767 2.848516 22 H 4.375108 4.968945 5.456976 4.415332 3.284483 23 H 3.752485 4.438067 4.319343 2.889611 3.858677 11 12 13 14 15 11 C 0.000000 12 C 2.608455 0.000000 13 C 2.392819 1.491528 0.000000 14 H 3.721361 1.113147 2.195608 0.000000 15 H 3.440145 2.243598 1.094436 2.487449 0.000000 16 H 2.241882 3.442105 2.170273 4.337455 2.611301 17 H 1.111388 3.719185 3.365978 4.831792 4.339551 18 C 1.520721 2.510082 2.852710 3.495897 3.878531 19 H 2.162762 3.271874 3.303294 4.185440 4.190760 20 H 2.168622 3.267848 3.856693 4.181513 4.913195 21 C 2.507940 1.523353 2.463299 2.201539 3.320997 22 H 3.258862 2.164323 2.779550 2.528328 3.380817 23 H 3.275917 2.170706 3.433410 2.530067 4.257301 16 17 18 19 20 16 H 0.000000 17 H 2.494719 0.000000 18 C 3.324647 2.205010 0.000000 19 H 3.396224 2.537723 1.120611 0.000000 20 H 4.260962 2.532276 1.121695 1.806227 0.000000 21 C 3.873642 3.496746 1.525287 2.180337 2.182945 22 H 4.168748 4.180407 2.180183 2.293366 2.926111 23 H 4.914234 4.189260 2.183020 2.917250 2.299529 21 22 23 21 C 0.000000 22 H 1.120431 0.000000 23 H 1.121545 1.806458 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 -1.422289 1.140195 -0.204604 2 6 0 -0.129298 0.762729 -0.878007 3 6 0 -0.131626 -0.762580 -0.881655 4 6 0 -1.420751 -1.145134 -0.210177 5 8 0 -2.143373 -0.003470 0.160594 6 1 0 -0.064914 1.208553 -1.897299 7 1 0 -0.048692 -1.212109 -1.895799 8 8 0 -1.945614 -2.213326 0.058377 9 8 0 -1.949002 2.206968 0.065742 10 6 0 2.359202 -0.673622 -0.650951 11 6 0 1.184097 -1.306023 0.009769 12 6 0 1.165431 1.302254 -0.014275 13 6 0 2.350750 0.671552 -0.663805 14 1 0 1.164775 2.414788 -0.051197 15 1 0 3.126585 1.305635 -1.104043 16 1 0 3.143245 -1.305503 -1.080079 17 1 0 1.175925 -2.416907 -0.022697 18 6 0 1.018885 -0.754389 1.417248 19 1 0 1.856310 -1.133493 2.058160 20 1 0 0.061272 -1.138277 1.857482 21 6 0 1.018590 0.770855 1.405816 22 1 0 1.864638 1.159672 2.029025 23 1 0 0.066818 1.161240 1.852575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827050 0.8914977 0.6700715 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 473.6704807964 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) = -0.145219405031 A.U. after 10 cycles Convg = 0.5089D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024144 -0.000045301 -0.000014808 2 6 0.001114773 0.045535767 -0.015208064 3 6 0.001065307 0.052306909 0.018551313 4 6 -0.000014535 0.000016940 -0.000007536 5 8 0.000013206 -0.000003234 0.000005971 6 1 0.000001915 0.000011944 0.000002468 7 1 -0.000001202 -0.000003442 -0.000000227 8 8 -0.000006158 0.000025015 -0.000012276 9 8 -0.000006211 0.000045102 0.000007632 10 6 -0.000004445 -0.000004948 -0.000014292 11 6 -0.001048341 -0.052311055 -0.018539716 12 6 -0.001121676 -0.045544299 0.015200276 13 6 -0.000002393 -0.000005235 0.000010060 14 1 0.000001524 0.000001766 0.000001420 15 1 -0.000001418 0.000002242 -0.000000503 16 1 -0.000000710 0.000003667 -0.000000372 17 1 -0.000000084 -0.000001946 -0.000002690 18 6 -0.000019516 0.000013090 -0.000002354 19 1 0.000006110 -0.000003975 -0.000006133 20 1 0.000010083 -0.000023033 0.000008969 21 6 -0.000015177 -0.000005532 0.000039636 22 1 0.000007083 -0.000010281 -0.000023343 23 1 -0.000002279 -0.000000161 0.000004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.052311055 RMS 0.012496492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048102306 RMS 0.005463328 Search for a local minimum. Step number 35 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.43D-07 DEPred=-1.61D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.05D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00218 0.00419 0.00658 0.00867 0.01805 Eigenvalues --- 0.01935 0.02312 0.02425 0.02492 0.02827 Eigenvalues --- 0.03137 0.03337 0.03776 0.03905 0.04293 Eigenvalues --- 0.04807 0.05163 0.05842 0.06771 0.07059 Eigenvalues --- 0.07924 0.08548 0.08731 0.09315 0.10581 Eigenvalues --- 0.11081 0.11435 0.11609 0.13966 0.15544 Eigenvalues --- 0.15941 0.16059 0.17989 0.18325 0.19906 Eigenvalues --- 0.20963 0.24186 0.26705 0.29147 0.29379 Eigenvalues --- 0.30912 0.31024 0.32080 0.32467 0.33612 Eigenvalues --- 0.33791 0.33893 0.33955 0.34933 0.35516 Eigenvalues --- 0.36944 0.40430 0.41745 0.45322 0.49641 Eigenvalues --- 0.51404 0.56015 0.64235 0.80332 0.97886 Eigenvalues --- 1.271401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.47269048D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.39615 -1.70305 -0.09629 0.72222 -0.31903 Iteration 1 RMS(Cart)= 0.00058042 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84577 0.00348 -0.00003 -0.00001 -0.00004 2.84573 R2 2.64649 -0.00081 0.00001 0.00003 0.00004 2.64654 R3 2.30556 -0.00001 -0.00003 0.00001 -0.00001 2.30555 R4 5.56997 -0.00932 0.00005 -0.00001 0.00005 5.57001 R5 4.79926 -0.00009 0.00010 -0.00028 -0.00017 4.79909 R6 2.88243 0.00117 0.00002 -0.00001 0.00001 2.88244 R7 2.10589 -0.00001 -0.00003 0.00000 -0.00003 2.10586 R8 3.11286 -0.04135 0.00000 0.00000 0.00000 3.11286 R9 2.84030 0.00212 -0.00004 0.00005 0.00002 2.84032 R10 2.10214 0.00000 -0.00003 0.00002 -0.00002 2.10212 R11 3.17401 -0.04810 0.00000 0.00000 0.00000 3.17401 R12 2.64767 0.00152 -0.00007 0.00003 -0.00004 2.64763 R13 2.30565 -0.00001 0.00000 0.00001 0.00000 2.30565 R14 4.80736 -0.00494 -0.00152 0.00007 -0.00144 4.80592 R15 2.81395 -0.00005 -0.00002 -0.00001 -0.00003 2.81392 R16 2.54218 -0.00081 -0.00001 -0.00002 -0.00003 2.54215 R17 2.06849 0.00000 0.00001 -0.00001 0.00001 2.06850 R18 2.10022 0.00000 -0.00002 0.00001 -0.00001 2.10021 R19 2.87375 0.00248 0.00001 0.00002 0.00002 2.87377 R20 2.81858 -0.00063 0.00000 0.00000 -0.00001 2.81857 R21 2.10354 0.00000 0.00002 -0.00001 0.00000 2.10355 R22 2.87872 0.00225 -0.00006 0.00002 -0.00004 2.87868 R23 2.06818 0.00000 0.00001 -0.00001 0.00000 2.06819 R24 2.11765 -0.00001 -0.00002 -0.00001 -0.00003 2.11761 R25 2.11970 -0.00043 0.00003 -0.00003 0.00000 2.11969 R26 2.88237 -0.00082 0.00015 -0.00011 0.00003 2.88241 R27 2.11731 0.00000 0.00002 -0.00002 0.00001 2.11731 R28 2.11941 0.00191 -0.00003 0.00000 -0.00003 2.11938 A1 1.93264 0.00031 -0.00002 0.00001 -0.00002 1.93263 A2 2.33080 -0.00054 0.00009 -0.00004 0.00005 2.33086 A3 1.04937 -0.00687 -0.00003 -0.00001 -0.00003 1.04934 A4 1.43120 -0.00543 -0.00002 0.00000 -0.00002 1.43118 A5 2.01969 0.00026 -0.00007 0.00003 -0.00004 2.01966 A6 1.75339 0.00156 -0.00036 -0.00012 -0.00049 1.75290 A7 1.66839 0.00125 -0.00056 -0.00025 -0.00081 1.66758 A8 1.92411 0.00262 0.00032 0.00000 0.00031 1.92442 A9 1.63724 0.00191 0.00043 0.00009 0.00052 1.63776 A10 1.82390 0.00048 0.00002 0.00001 0.00003 1.82393 A11 1.93729 -0.00003 0.00008 0.00002 0.00011 1.93739 A12 1.98009 -0.00033 0.00002 0.00001 0.00003 1.98012 A13 1.82840 -0.00167 -0.00004 0.00000 -0.00003 1.82837 A14 1.98906 -0.00032 -0.00004 0.00004 0.00000 1.98905 A15 1.94806 0.00043 0.00004 0.00002 0.00007 1.94813 A16 1.93177 0.00174 0.00004 -0.00002 0.00002 1.93179 A17 2.33247 -0.00096 -0.00005 0.00001 -0.00004 2.33243 A18 1.43312 -0.00514 0.00038 0.00003 0.00041 1.43354 A19 2.01892 -0.00076 0.00002 0.00000 0.00002 2.01894 A20 1.65407 0.00195 0.00079 0.00038 0.00116 1.65524 A21 1.64493 0.00149 -0.00116 -0.00034 -0.00149 1.64344 A22 1.90801 -0.00082 0.00000 -0.00001 0.00000 1.90801 A23 2.00859 -0.00037 0.00004 -0.00001 0.00003 2.00862 A24 2.08753 0.00019 0.00002 -0.00001 0.00001 2.08754 A25 2.18706 0.00018 -0.00006 0.00002 -0.00004 2.18702 A26 2.00131 -0.00038 0.00004 -0.00001 0.00003 2.00134 A27 1.92021 0.00108 -0.00001 -0.00003 -0.00005 1.92016 A28 1.97015 -0.00072 -0.00001 0.00003 0.00002 1.97017 A29 1.99177 -0.00005 -0.00005 0.00000 -0.00005 1.99172 A30 1.91246 0.00099 0.00005 0.00001 0.00006 1.91252 A31 1.96006 -0.00081 0.00011 -0.00007 0.00004 1.96010 A32 2.00828 -0.00091 0.00001 0.00000 0.00001 2.00829 A33 2.18796 0.00046 0.00000 0.00000 0.00000 2.18796 A34 2.08695 0.00046 -0.00001 0.00000 -0.00001 2.08694 A35 1.90227 0.00268 -0.00003 0.00004 0.00000 1.90227 A36 1.90906 -0.00129 0.00003 -0.00002 0.00001 1.90907 A37 1.93459 -0.00124 -0.00007 0.00001 -0.00005 1.93453 A38 1.87311 -0.00090 0.00021 -0.00005 0.00015 1.87327 A39 1.92061 -0.00067 -0.00005 -0.00002 -0.00007 1.92054 A40 1.92304 0.00145 -0.00008 0.00004 -0.00003 1.92301 A41 1.75105 -0.00556 0.00006 -0.00010 -0.00003 1.75102 A42 1.07786 -0.00555 -0.00008 -0.00004 -0.00011 1.07774 A43 1.70072 -0.00056 0.00027 0.00021 0.00048 1.70120 A44 2.65888 0.00109 -0.00013 -0.00029 -0.00042 2.65846 A45 1.93456 -0.00071 0.00005 0.00001 0.00007 1.93463 A46 1.90147 0.00456 0.00000 -0.00008 -0.00008 1.90139 A47 1.90892 -0.00051 0.00009 -0.00003 0.00006 1.90898 A48 1.92059 -0.00041 -0.00013 0.00008 -0.00006 1.92053 A49 1.92330 -0.00089 -0.00001 -0.00001 -0.00002 1.92328 A50 1.87386 -0.00201 0.00000 0.00003 0.00003 1.87389 D1 -0.00409 0.00138 0.00027 0.00006 0.00033 -0.00376 D2 2.13664 0.00126 0.00035 0.00009 0.00044 2.13708 D3 -3.13469 -0.00177 0.00022 -0.00008 0.00014 -3.13455 D4 -0.99396 -0.00189 0.00030 -0.00005 0.00026 -0.99370 D5 1.57318 0.00052 -0.00017 -0.00010 -0.00027 1.57291 D6 -2.56927 0.00041 -0.00009 -0.00006 -0.00015 -2.56943 D7 1.61876 0.00066 -0.00034 -0.00022 -0.00055 1.61820 D8 -2.52370 0.00055 -0.00025 -0.00018 -0.00044 -2.52414 D9 0.00852 -0.00292 0.00019 0.00009 0.00028 0.00880 D10 3.14127 -0.00039 0.00024 0.00020 0.00043 -3.14148 D11 -1.07104 0.00391 0.00035 0.00013 0.00048 -1.07056 D12 -1.44961 0.00241 0.00043 0.00018 0.00061 -1.44900 D13 0.55825 -0.00111 0.00018 0.00009 0.00027 0.55852 D14 -1.35640 -0.00090 0.00026 0.00018 0.00044 -1.35596 D15 1.89592 -0.00298 0.00016 0.00010 0.00026 1.89618 D16 2.44328 -0.00166 0.00035 0.00016 0.00052 2.44380 D17 0.52862 -0.00144 0.00043 0.00026 0.00069 0.52931 D18 -2.50224 -0.00352 0.00033 0.00017 0.00051 -2.50173 D19 -1.70050 0.00071 0.00022 0.00013 0.00035 -1.70016 D20 2.66803 0.00092 0.00029 0.00022 0.00052 2.66854 D21 -0.36284 -0.00116 0.00020 0.00014 0.00034 -0.36250 D22 -0.00153 0.00056 -0.00058 -0.00017 -0.00075 -0.00228 D23 2.13258 -0.00026 -0.00058 -0.00011 -0.00069 2.13189 D24 -2.11410 0.00046 -0.00071 -0.00021 -0.00092 -2.11503 D25 0.02000 -0.00035 -0.00071 -0.00015 -0.00086 0.01914 D26 0.00673 -0.00233 0.00074 0.00023 0.00098 0.00771 D27 3.13966 0.00039 0.00099 0.00026 0.00125 3.14091 D28 -1.60153 -0.00231 -0.00024 -0.00019 -0.00043 -1.60196 D29 -2.15387 -0.00110 0.00080 0.00016 0.00096 -2.15291 D30 0.97906 0.00162 0.00104 0.00019 0.00123 0.98029 D31 2.52106 -0.00107 -0.00019 -0.00026 -0.00044 2.52061 D32 -0.00957 0.00329 -0.00060 -0.00020 -0.00080 -0.01037 D33 3.13898 0.00111 -0.00080 -0.00022 -0.00102 3.13796 D34 1.44527 -0.00142 0.00010 -0.00003 0.00007 1.44535 D35 0.09530 0.00104 0.00033 0.00030 0.00063 0.09593 D36 -1.82906 -0.00029 0.00037 0.00036 0.00073 -1.82833 D37 2.42531 0.00004 0.00041 0.00035 0.00076 2.42607 D38 3.09700 -0.00052 -0.00003 0.00008 0.00005 3.09706 D39 -0.94318 -0.00088 -0.00002 0.00009 0.00006 -0.94312 D40 -0.04272 -0.00005 -0.00003 -0.00008 -0.00011 -0.04283 D41 2.20028 -0.00041 -0.00003 -0.00007 -0.00010 2.20019 D42 -0.00025 0.00002 -0.00001 -0.00018 -0.00020 -0.00045 D43 -3.14043 0.00057 -0.00007 -0.00010 -0.00017 -3.14060 D44 3.13935 -0.00049 -0.00001 -0.00002 -0.00003 3.13932 D45 -0.00083 0.00007 -0.00006 0.00006 0.00000 -0.00083 D46 -1.22193 0.00004 0.00025 0.00018 0.00043 -1.22150 D47 3.01824 0.00032 0.00001 0.00023 0.00024 3.01848 D48 0.89440 0.00017 0.00013 0.00018 0.00031 0.89471 D49 1.03803 -0.00016 0.00028 0.00016 0.00045 1.03847 D50 -1.00499 0.00012 0.00004 0.00022 0.00025 -1.00473 D51 -3.12883 -0.00003 0.00016 0.00017 0.00032 -3.12850 D52 -3.12199 0.00070 0.00009 -0.00001 0.00008 -3.12191 D53 0.01828 0.00018 0.00014 -0.00008 0.00005 0.01833 D54 0.94622 0.00101 -0.00007 0.00009 0.00001 0.94624 D55 -2.19670 0.00050 -0.00002 0.00001 -0.00001 -2.19671 D56 -2.43577 0.00114 -0.00006 -0.00007 -0.00013 -2.43590 D57 -0.91214 -0.00140 0.00020 0.00017 0.00037 -0.91176 D58 1.20362 0.00062 0.00007 0.00022 0.00029 1.20391 D59 -3.03619 0.00052 0.00012 0.00019 0.00031 -3.03587 D60 1.61466 0.00104 -0.00013 -0.00001 -0.00014 1.61452 D61 3.13830 -0.00149 0.00014 0.00022 0.00036 3.13866 D62 -1.02913 0.00052 0.00001 0.00027 0.00027 -1.02885 D63 1.01425 0.00042 0.00006 0.00024 0.00030 1.01455 D64 -0.63083 0.00365 -0.00024 -0.00025 -0.00049 -0.63132 D65 -2.69215 0.00167 -0.00033 -0.00025 -0.00058 -2.69273 D66 1.49995 0.00220 -0.00035 -0.00022 -0.00057 1.49938 D67 1.10481 -0.00555 -0.00020 -0.00024 -0.00044 1.10438 D68 0.01304 0.00057 -0.00022 -0.00027 -0.00048 0.01255 D69 -2.09141 -0.00440 -0.00017 -0.00023 -0.00039 -2.09180 D70 2.12864 -0.00114 -0.00008 -0.00030 -0.00038 2.12826 D71 -3.07289 -0.00345 -0.00032 -0.00020 -0.00052 -3.07340 D72 2.11853 0.00267 -0.00034 -0.00023 -0.00056 2.11796 D73 0.01408 -0.00230 -0.00029 -0.00019 -0.00047 0.01361 D74 -2.04906 0.00096 -0.00020 -0.00026 -0.00046 -2.04952 D75 -1.01081 -0.00407 -0.00014 -0.00025 -0.00039 -1.01120 D76 -2.10258 0.00204 -0.00016 -0.00028 -0.00044 -2.10302 D77 2.07616 -0.00293 -0.00011 -0.00024 -0.00034 2.07581 D78 0.01302 0.00033 -0.00002 -0.00031 -0.00033 0.01269 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003543 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-8.659153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851493 -0.886604 -0.920729 2 6 0 -1.554698 -0.222308 -0.540270 3 6 0 -1.547626 -0.243650 0.984887 4 6 0 -2.838459 -0.913586 1.364407 5 8 0 -3.561651 -1.278070 0.221110 6 1 0 -0.686119 -0.751816 -0.995267 7 1 0 -0.669805 -0.765972 1.425377 8 8 0 -3.357307 -1.198522 2.431295 9 8 0 -3.379740 -1.149249 -1.988660 10 6 0 -0.300320 1.925565 0.915677 11 6 0 -1.515033 1.339008 1.546338 12 6 0 -1.516623 1.339627 -1.062144 13 6 0 -0.300142 1.926711 -0.429570 14 1 0 -1.491249 1.330557 -2.174967 15 1 0 0.504198 2.314294 -1.062507 16 1 0 0.504831 2.311718 1.548745 17 1 0 -1.488738 1.300896 2.656757 18 6 0 -2.762546 2.021628 1.007478 19 1 0 -2.801703 3.071095 1.398393 20 1 0 -3.672781 1.488721 1.389156 21 6 0 -2.759647 2.031804 -0.517791 22 1 0 -2.783019 3.086674 -0.894720 23 1 0 -3.674839 1.515768 -0.910164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505894 0.000000 3 C 2.396838 1.525323 0.000000 4 C 2.285333 2.398688 1.503030 0.000000 5 O 1.400488 2.392110 2.389493 1.401065 0.000000 6 H 2.170845 1.114374 2.218430 3.197936 3.166259 7 H 3.206015 2.223145 1.112394 2.174527 3.174157 8 O 3.404292 3.610068 2.505758 1.220099 2.221036 9 O 1.220042 2.507555 3.608148 3.404641 2.220984 10 C 4.217721 2.882118 2.503209 3.834617 4.624065 11 C 3.581326 2.606380 1.679612 2.618918 3.576866 12 C 2.599612 1.647253 2.588062 3.565441 3.561069 13 C 3.829539 2.490873 2.875303 4.210545 4.618597 14 H 2.887764 2.255582 3.530720 4.402082 4.102765 15 H 4.639668 3.308494 3.865861 5.242373 5.575292 16 H 5.252854 3.876458 3.325721 4.649102 5.584394 17 H 4.409157 3.541961 2.276893 2.897558 4.108577 18 C 3.490517 2.981555 2.570608 2.957810 3.484960 19 H 4.587394 4.019943 3.568085 3.984995 4.569326 20 H 3.413540 3.337152 2.771430 2.543183 3.005297 21 C 2.947524 2.556057 2.984078 3.496312 3.484888 22 H 3.973954 3.547361 4.018728 4.594432 4.571907 23 H 2.539568 2.766357 3.348404 3.431467 3.016309 6 7 8 9 10 6 H 0.000000 7 H 2.420740 0.000000 8 O 4.367621 2.902006 0.000000 9 O 2.898340 4.375648 4.420286 0.000000 10 C 3.311935 2.764179 4.626249 5.231872 0.000000 11 C 3.393876 2.271560 3.258248 4.707947 1.489064 12 C 2.251298 3.367255 4.694085 3.244094 2.394680 13 C 2.764688 3.290596 5.224738 4.623442 1.345248 14 H 2.525115 4.246490 5.576384 3.122587 3.365179 15 H 3.289743 4.129878 6.281540 5.285723 2.170616 16 H 4.156392 3.296538 5.293088 6.291376 1.094603 17 H 4.265571 2.541435 3.128813 5.582025 2.198615 18 C 4.001815 3.510687 3.570764 4.405931 2.465809 19 H 4.981962 4.389624 4.427777 5.442202 2.793237 20 H 4.430082 3.755372 2.899457 4.295858 3.433440 21 C 3.503718 3.996359 4.414669 3.559083 2.848580 22 H 4.375055 4.969045 5.454822 4.415408 3.284739 23 H 3.752549 4.437491 4.316659 2.890079 3.858629 11 12 13 14 15 11 C 0.000000 12 C 2.608483 0.000000 13 C 2.392816 1.491524 0.000000 14 H 3.721391 1.113150 2.195574 0.000000 15 H 3.440139 2.243590 1.094438 2.487391 0.000000 16 H 2.241879 3.442089 2.170240 4.337400 2.611253 17 H 1.111384 3.719207 3.365980 4.831816 4.339551 18 C 1.520733 2.510136 2.852639 3.495959 3.878416 19 H 2.162760 3.271643 3.302858 4.185172 4.190198 20 H 2.168639 3.268045 3.856721 4.181755 4.913185 21 C 2.507919 1.523331 2.463329 2.201548 3.321025 22 H 3.258971 2.164246 2.779669 2.528172 3.380906 23 H 3.275731 2.170719 3.433428 2.530237 4.257371 16 17 18 19 20 16 H 0.000000 17 H 2.494749 0.000000 18 C 3.324587 2.205032 0.000000 19 H 3.395943 2.537905 1.120593 0.000000 20 H 4.260896 2.532219 1.121693 1.806314 0.000000 21 C 3.873724 3.496740 1.525305 2.180288 2.182934 22 H 4.169057 4.180569 2.180160 2.293242 2.925956 23 H 4.914205 4.189050 2.183008 2.917335 2.299480 21 22 23 21 C 0.000000 22 H 1.120435 0.000000 23 H 1.121529 1.806468 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 -1.422878 1.139840 -0.204598 2 6 0 -0.129531 0.763239 -0.877757 3 6 0 -0.131254 -0.762076 -0.882282 4 6 0 -1.419972 -1.145483 -0.210491 5 8 0 -2.143460 -0.004334 0.160084 6 1 0 -0.064802 1.209702 -1.896732 7 1 0 -0.048493 -1.210982 -1.896706 8 8 0 -1.943785 -2.214048 0.058636 9 8 0 -1.950186 2.206227 0.066082 10 6 0 2.359648 -0.671804 -0.651383 11 6 0 1.184856 -1.305605 0.008519 12 6 0 1.164544 1.302709 -0.013012 13 6 0 2.350423 0.673364 -0.662825 14 1 0 1.163274 2.415281 -0.048864 15 1 0 3.126021 1.308357 -1.102172 16 1 0 3.144203 -1.302747 -1.080963 17 1 0 1.177351 -2.416456 -0.025067 18 6 0 1.019149 -0.755456 1.416534 19 1 0 1.856970 -1.134311 2.057043 20 1 0 0.061847 -1.140554 1.856384 21 6 0 1.017497 0.769816 1.406473 22 1 0 1.862976 1.158768 2.030377 23 1 0 0.065215 1.158922 1.853221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827229 0.8915986 0.6701239 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 473.6779900223 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) = -0.145219492668 A.U. after 9 cycles Convg = 0.9754D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010311 -0.000055418 0.000007392 2 6 0.001100862 0.045536698 -0.015201450 3 6 0.001076138 0.052317535 0.018548810 4 6 -0.000000476 0.000005989 0.000006788 5 8 0.000005811 0.000008420 -0.000010621 6 1 0.000003356 0.000006843 0.000000074 7 1 -0.000001005 -0.000004462 0.000001729 8 8 -0.000004181 0.000008051 -0.000008598 9 8 -0.000004128 0.000038622 -0.000003965 10 6 0.000000093 0.000001812 0.000004427 11 6 -0.001074706 -0.052313964 -0.018551614 12 6 -0.001089168 -0.045551255 0.015195024 13 6 0.000000744 -0.000001810 -0.000007773 14 1 -0.000003531 -0.000000096 0.000002243 15 1 -0.000000297 -0.000000022 -0.000000386 16 1 -0.000001107 0.000000675 0.000002095 17 1 0.000000317 -0.000000502 -0.000001715 18 6 -0.000005556 0.000005702 -0.000024071 19 1 -0.000002483 0.000000240 0.000005630 20 1 0.000008581 -0.000011932 0.000015857 21 6 -0.000012737 0.000023426 0.000046998 22 1 0.000000070 -0.000009261 -0.000025030 23 1 -0.000006908 -0.000005291 -0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.052317535 RMS 0.012497709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048103581 RMS 0.005463229 Search for a local minimum. Step number 36 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -8.76D-08 DEPred=-8.66D-09 R= 1.01D+01 Trust test= 1.01D+01 RLast= 5.21D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00408 0.00621 0.00798 0.01572 Eigenvalues --- 0.01935 0.02359 0.02411 0.02508 0.02807 Eigenvalues --- 0.02983 0.03204 0.03617 0.03887 0.04285 Eigenvalues --- 0.04594 0.04978 0.05679 0.06604 0.07038 Eigenvalues --- 0.07926 0.08434 0.08572 0.09166 0.10426 Eigenvalues --- 0.11103 0.11252 0.11664 0.13928 0.15385 Eigenvalues --- 0.15917 0.16089 0.17929 0.18352 0.19640 Eigenvalues --- 0.20804 0.24253 0.26841 0.29324 0.29515 Eigenvalues --- 0.30761 0.31027 0.32192 0.32670 0.33687 Eigenvalues --- 0.33786 0.33893 0.34040 0.35053 0.35560 Eigenvalues --- 0.37615 0.40530 0.41947 0.45240 0.49680 Eigenvalues --- 0.51466 0.55943 0.64321 0.80461 0.98106 Eigenvalues --- 1.267671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.47253810D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10477 -1.41928 -0.02389 0.49079 -0.15239 Iteration 1 RMS(Cart)= 0.00043581 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84573 0.00348 -0.00004 0.00001 -0.00003 2.84570 R2 2.64654 -0.00082 0.00002 -0.00004 -0.00002 2.64652 R3 2.30555 0.00000 -0.00001 0.00001 -0.00001 2.30554 R4 5.57001 -0.00931 -0.00018 0.00008 -0.00009 5.56992 R5 4.79909 -0.00009 -0.00027 -0.00014 -0.00041 4.79867 R6 2.88244 0.00117 -0.00002 0.00000 -0.00002 2.88242 R7 2.10586 0.00000 -0.00002 0.00000 -0.00002 2.10584 R8 3.11286 -0.04134 0.00000 0.00000 0.00000 3.11286 R9 2.84032 0.00212 0.00005 -0.00004 0.00001 2.84032 R10 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 R11 3.17401 -0.04810 0.00000 0.00000 0.00000 3.17401 R12 2.64763 0.00153 -0.00001 0.00001 0.00000 2.64762 R13 2.30565 -0.00001 0.00000 -0.00001 -0.00001 2.30564 R14 4.80592 -0.00493 -0.00086 0.00003 -0.00083 4.80509 R15 2.81392 -0.00005 -0.00002 0.00001 -0.00001 2.81391 R16 2.54215 -0.00079 -0.00003 0.00004 0.00001 2.54216 R17 2.06850 0.00000 0.00000 0.00000 0.00001 2.06851 R18 2.10021 0.00000 0.00000 -0.00001 -0.00001 2.10020 R19 2.87377 0.00247 0.00003 -0.00001 0.00002 2.87379 R20 2.81857 -0.00063 0.00000 -0.00001 -0.00001 2.81856 R21 2.10355 0.00000 -0.00001 0.00000 -0.00001 2.10354 R22 2.87868 0.00227 0.00001 0.00006 0.00008 2.87875 R23 2.06819 0.00000 -0.00001 0.00001 0.00000 2.06819 R24 2.11761 0.00000 -0.00003 0.00002 -0.00001 2.11760 R25 2.11969 -0.00042 -0.00001 0.00003 0.00002 2.11971 R26 2.88241 -0.00082 -0.00003 0.00002 -0.00002 2.88239 R27 2.11731 0.00000 0.00001 0.00000 0.00001 2.11732 R28 2.11938 0.00192 0.00000 0.00002 0.00001 2.11939 A1 1.93263 0.00031 0.00000 -0.00002 -0.00003 1.93260 A2 2.33086 -0.00055 -0.00001 0.00000 -0.00001 2.33084 A3 1.04934 -0.00687 0.00006 -0.00002 0.00005 1.04939 A4 1.43118 -0.00543 0.00010 -0.00003 0.00007 1.43126 A5 2.01966 0.00026 0.00002 0.00003 0.00005 2.01970 A6 1.75290 0.00157 -0.00034 0.00000 -0.00035 1.75256 A7 1.66758 0.00125 -0.00061 -0.00003 -0.00064 1.66694 A8 1.92442 0.00262 -0.00016 -0.00004 -0.00020 1.92422 A9 1.63776 0.00191 -0.00003 -0.00001 -0.00004 1.63772 A10 1.82393 0.00049 0.00003 0.00002 0.00005 1.82398 A11 1.93739 -0.00003 0.00017 -0.00002 0.00015 1.93755 A12 1.98012 -0.00033 0.00004 0.00000 0.00004 1.98017 A13 1.82837 -0.00168 -0.00003 -0.00002 -0.00005 1.82831 A14 1.98905 -0.00032 0.00003 -0.00004 -0.00001 1.98904 A15 1.94813 0.00043 0.00003 -0.00006 -0.00004 1.94809 A16 1.93179 0.00174 0.00001 0.00002 0.00002 1.93181 A17 2.33243 -0.00096 -0.00001 0.00000 -0.00001 2.33242 A18 1.43354 -0.00515 0.00023 -0.00002 0.00022 1.43376 A19 2.01894 -0.00076 0.00001 -0.00002 -0.00001 2.01893 A20 1.65524 0.00195 0.00070 0.00019 0.00089 1.65613 A21 1.64344 0.00150 -0.00088 -0.00015 -0.00103 1.64241 A22 1.90801 -0.00082 -0.00001 0.00001 0.00000 1.90801 A23 2.00862 -0.00037 0.00003 -0.00001 0.00002 2.00864 A24 2.08754 0.00018 -0.00001 -0.00001 -0.00001 2.08753 A25 2.18702 0.00019 -0.00002 0.00001 -0.00001 2.18701 A26 2.00134 -0.00039 0.00002 -0.00001 0.00001 2.00135 A27 1.92016 0.00109 -0.00007 0.00002 -0.00005 1.92012 A28 1.97017 -0.00073 0.00002 -0.00002 0.00000 1.97016 A29 1.99172 -0.00004 0.00000 0.00003 0.00003 1.99175 A30 1.91252 0.00099 0.00001 0.00004 0.00005 1.91257 A31 1.96010 -0.00082 -0.00001 0.00000 0.00000 1.96009 A32 2.00829 -0.00092 0.00000 -0.00002 -0.00001 2.00827 A33 2.18796 0.00046 0.00000 0.00001 0.00001 2.18797 A34 2.08694 0.00046 -0.00001 0.00001 0.00000 2.08694 A35 1.90227 0.00268 0.00001 0.00001 0.00002 1.90229 A36 1.90907 -0.00130 -0.00002 -0.00009 -0.00011 1.90896 A37 1.93453 -0.00124 -0.00003 -0.00003 -0.00006 1.93447 A38 1.87327 -0.00090 0.00011 -0.00005 0.00006 1.87333 A39 1.92054 -0.00067 0.00001 0.00004 0.00005 1.92059 A40 1.92301 0.00146 -0.00007 0.00011 0.00004 1.92305 A41 1.75102 -0.00556 0.00001 -0.00001 0.00001 1.75102 A42 1.07774 -0.00555 -0.00010 -0.00002 -0.00011 1.07763 A43 1.70120 -0.00056 0.00038 0.00006 0.00045 1.70165 A44 2.65846 0.00109 -0.00051 -0.00012 -0.00064 2.65782 A45 1.93463 -0.00071 0.00005 0.00001 0.00006 1.93469 A46 1.90139 0.00455 -0.00024 0.00004 -0.00021 1.90118 A47 1.90898 -0.00052 0.00007 -0.00006 0.00001 1.90899 A48 1.92053 -0.00041 0.00015 0.00005 0.00020 1.92073 A49 1.92328 -0.00089 -0.00002 -0.00002 -0.00004 1.92324 A50 1.87389 -0.00200 -0.00002 -0.00001 -0.00003 1.87386 D1 -0.00376 0.00138 0.00016 -0.00004 0.00012 -0.00365 D2 2.13708 0.00126 0.00032 -0.00004 0.00029 2.13737 D3 -3.13455 -0.00177 -0.00040 -0.00012 -0.00052 -3.13507 D4 -0.99370 -0.00188 -0.00023 -0.00012 -0.00035 -0.99405 D5 1.57291 0.00052 -0.00023 -0.00004 -0.00027 1.57264 D6 -2.56943 0.00041 -0.00006 -0.00004 -0.00010 -2.56953 D7 1.61820 0.00067 -0.00046 -0.00008 -0.00054 1.61766 D8 -2.52414 0.00055 -0.00029 -0.00007 -0.00037 -2.52450 D9 0.00880 -0.00292 0.00016 0.00008 0.00024 0.00904 D10 -3.14148 -0.00040 0.00061 0.00014 0.00075 -3.14073 D11 -1.07056 0.00391 0.00021 0.00010 0.00030 -1.07026 D12 -1.44900 0.00241 0.00028 0.00012 0.00040 -1.44861 D13 0.55852 -0.00112 0.00022 0.00002 0.00024 0.55877 D14 -1.35596 -0.00090 0.00036 0.00005 0.00040 -1.35556 D15 1.89618 -0.00298 -0.00003 0.00018 0.00015 1.89634 D16 2.44380 -0.00166 0.00041 -0.00001 0.00040 2.44420 D17 0.52931 -0.00144 0.00054 0.00002 0.00056 0.52987 D18 -2.50173 -0.00352 0.00015 0.00016 0.00031 -2.50142 D19 -1.70016 0.00070 0.00016 0.00000 0.00017 -1.69999 D20 2.66854 0.00092 0.00030 0.00003 0.00033 2.66887 D21 -0.36250 -0.00115 -0.00009 0.00017 0.00008 -0.36242 D22 -0.00228 0.00056 -0.00039 -0.00001 -0.00040 -0.00268 D23 2.13189 -0.00026 -0.00036 -0.00013 -0.00049 2.13140 D24 -2.11503 0.00046 -0.00064 0.00000 -0.00065 -2.11567 D25 0.01914 -0.00035 -0.00061 -0.00012 -0.00074 0.01841 D26 0.00771 -0.00234 0.00051 0.00005 0.00057 0.00827 D27 3.14091 0.00038 0.00067 0.00008 0.00075 -3.14153 D28 -1.60196 -0.00231 -0.00033 -0.00014 -0.00047 -1.60243 D29 -2.15291 -0.00110 0.00048 0.00016 0.00064 -2.15227 D30 0.98029 0.00162 0.00064 0.00019 0.00082 0.98111 D31 2.52061 -0.00107 -0.00036 -0.00003 -0.00040 2.52022 D32 -0.01037 0.00330 -0.00043 -0.00008 -0.00051 -0.01089 D33 3.13796 0.00112 -0.00056 -0.00010 -0.00066 3.13730 D34 1.44535 -0.00142 0.00008 -0.00003 0.00005 1.44540 D35 0.09593 0.00104 0.00045 0.00019 0.00065 0.09657 D36 -1.82833 -0.00029 0.00052 0.00020 0.00072 -1.82760 D37 2.42607 0.00004 0.00054 0.00021 0.00076 2.42682 D38 3.09706 -0.00052 0.00006 -0.00004 0.00002 3.09708 D39 -0.94312 -0.00088 0.00003 -0.00005 -0.00002 -0.94313 D40 -0.04283 -0.00004 -0.00008 0.00001 -0.00008 -0.04290 D41 2.20019 -0.00041 -0.00011 -0.00001 -0.00011 2.20007 D42 -0.00045 0.00001 -0.00017 0.00004 -0.00014 -0.00058 D43 -3.14060 0.00057 -0.00014 0.00004 -0.00011 -3.14071 D44 3.13932 -0.00049 -0.00002 -0.00001 -0.00003 3.13929 D45 -0.00083 0.00006 0.00001 -0.00001 0.00000 -0.00083 D46 -1.22150 0.00004 0.00027 0.00001 0.00028 -1.22122 D47 3.01848 0.00033 0.00014 0.00012 0.00026 3.01874 D48 0.89471 0.00017 0.00026 0.00005 0.00032 0.89503 D49 1.03847 -0.00016 0.00025 0.00001 0.00025 1.03872 D50 -1.00473 0.00013 0.00012 0.00011 0.00023 -1.00450 D51 -3.12850 -0.00003 0.00024 0.00005 0.00029 -3.12822 D52 -3.12191 0.00070 0.00003 0.00001 0.00004 -3.12187 D53 0.01833 0.00018 0.00001 0.00001 0.00001 0.01834 D54 0.94624 0.00101 0.00004 -0.00006 -0.00002 0.94622 D55 -2.19671 0.00049 0.00002 -0.00006 -0.00004 -2.19675 D56 -2.43590 0.00114 -0.00013 -0.00001 -0.00014 -2.43605 D57 -0.91176 -0.00140 0.00026 0.00005 0.00032 -0.91145 D58 1.20391 0.00062 0.00032 0.00014 0.00047 1.20438 D59 -3.03587 0.00052 0.00020 0.00012 0.00032 -3.03556 D60 1.61452 0.00104 -0.00012 -0.00009 -0.00022 1.61430 D61 3.13866 -0.00150 0.00027 -0.00003 0.00024 3.13890 D62 -1.02885 0.00052 0.00033 0.00006 0.00039 -1.02846 D63 1.01455 0.00042 0.00021 0.00004 0.00024 1.01479 D64 -0.63132 0.00365 -0.00032 -0.00014 -0.00047 -0.63179 D65 -2.69273 0.00168 -0.00039 -0.00008 -0.00047 -2.69320 D66 1.49938 0.00220 -0.00042 -0.00016 -0.00059 1.49879 D67 1.10438 -0.00555 -0.00035 -0.00007 -0.00041 1.10397 D68 0.01255 0.00057 -0.00038 -0.00006 -0.00044 0.01211 D69 -2.09180 -0.00440 -0.00021 -0.00015 -0.00036 -2.09215 D70 2.12826 -0.00114 -0.00026 -0.00015 -0.00042 2.12784 D71 -3.07340 -0.00344 -0.00035 -0.00004 -0.00039 -3.07379 D72 2.11796 0.00267 -0.00038 -0.00004 -0.00043 2.11753 D73 0.01361 -0.00230 -0.00022 -0.00012 -0.00034 0.01327 D74 -2.04952 0.00096 -0.00027 -0.00013 -0.00040 -2.04992 D75 -1.01120 -0.00407 -0.00026 -0.00001 -0.00026 -1.01146 D76 -2.10302 0.00205 -0.00029 -0.00001 -0.00030 -2.10332 D77 2.07581 -0.00292 -0.00012 -0.00009 -0.00021 2.07560 D78 0.01269 0.00033 -0.00017 -0.00009 -0.00027 0.01242 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-9.876065D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851041 -0.886803 -0.921040 2 6 0 -1.554425 -0.222394 -0.540230 3 6 0 -1.547709 -0.243675 0.984919 4 6 0 -2.838856 -0.913207 1.364098 5 8 0 -3.561523 -1.278161 0.220622 6 1 0 -0.685586 -0.751610 -0.995040 7 1 0 -0.670194 -0.766330 1.425618 8 8 0 -3.358376 -1.197367 2.430860 9 8 0 -3.379160 -1.149096 -1.989116 10 6 0 -0.300210 1.925555 0.915555 11 6 0 -1.514803 1.338963 1.546405 12 6 0 -1.516760 1.339557 -1.062085 13 6 0 -0.300253 1.926779 -0.429699 14 1 0 -1.491594 1.330494 -2.174910 15 1 0 0.503933 2.314485 -1.062758 16 1 0 0.505007 2.311762 1.548510 17 1 0 -1.488324 1.300810 2.656813 18 6 0 -2.762384 2.021666 1.007776 19 1 0 -2.801305 3.071202 1.398513 20 1 0 -3.672521 1.488852 1.389849 21 6 0 -2.759859 2.031492 -0.517487 22 1 0 -2.783538 3.086201 -0.894861 23 1 0 -3.675027 1.515114 -0.909482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505878 0.000000 3 C 2.396866 1.525312 0.000000 4 C 2.285323 2.398635 1.503033 0.000000 5 O 1.400477 2.392066 2.389510 1.401063 0.000000 6 H 2.170933 1.114363 2.218443 3.198158 3.166403 7 H 3.205840 2.223126 1.112392 2.174500 3.173920 8 O 3.404272 3.610012 2.505751 1.220094 2.221024 9 O 1.220038 2.507529 3.608168 3.404646 2.221003 10 C 4.217722 2.882022 2.503323 3.834643 4.624164 11 C 3.581599 2.606425 1.679612 2.618897 3.577164 12 C 2.599400 1.647253 2.588013 3.565004 3.560737 13 C 3.829384 2.490805 2.875441 4.210431 4.618489 14 H 2.887333 2.255568 3.530677 4.401578 4.102226 15 H 4.639416 3.308418 3.866058 5.242315 5.575133 16 H 5.252862 3.876344 3.325890 4.649285 5.584577 17 H 4.409499 3.541977 2.276882 2.897745 4.109048 18 C 3.491043 2.981827 2.570550 2.957413 3.485268 19 H 4.587876 4.020100 3.568049 3.984735 4.569718 20 H 3.414495 3.337648 2.771362 2.542745 3.005956 21 C 2.947477 2.556089 2.983776 3.495405 3.484433 22 H 3.973663 3.547292 4.018572 4.593606 4.571347 23 H 2.539348 2.766267 3.347772 3.430028 3.015361 6 7 8 9 10 6 H 0.000000 7 H 2.420751 0.000000 8 O 4.367986 2.902176 0.000000 9 O 2.898538 4.375547 4.420288 0.000000 10 C 3.311511 2.764652 4.626140 5.231685 0.000000 11 C 3.393676 2.271611 3.257913 4.708097 1.489059 12 C 2.251294 3.367507 4.693421 3.243657 2.394671 13 C 2.764391 3.291184 5.224481 4.623035 1.345255 14 H 2.525253 4.246784 5.575668 3.121825 3.365185 15 H 3.289449 4.130619 6.281394 5.285162 2.170631 16 H 4.155888 3.297098 5.293228 6.291191 1.094606 17 H 4.265308 2.541309 3.128745 5.582290 2.198613 18 C 4.001927 3.510666 3.569671 4.406303 2.465774 19 H 4.981892 4.389649 4.426822 5.442505 2.793068 20 H 4.430479 3.755142 2.897959 4.296770 3.433387 21 C 3.503759 3.996269 4.413219 3.558844 2.848632 22 H 4.374955 4.969189 5.453422 4.414736 3.285060 23 H 3.752614 4.436970 4.314592 2.889837 3.858577 11 12 13 14 15 11 C 0.000000 12 C 2.608491 0.000000 13 C 2.392832 1.491519 0.000000 14 H 3.721397 1.113146 2.195589 0.000000 15 H 3.440156 2.243587 1.094439 2.487418 0.000000 16 H 2.241869 3.442082 2.170246 4.337414 2.611270 17 H 1.111379 3.719209 3.365992 4.831816 4.339566 18 C 1.520744 2.510215 2.852618 3.496015 3.878361 19 H 2.162778 3.271573 3.302623 4.185064 4.189877 20 H 2.168577 3.268268 3.856776 4.181989 4.913219 21 C 2.507870 1.523371 2.463398 2.201578 3.321106 22 H 3.259188 2.164129 2.779809 2.527875 3.381006 23 H 3.275512 2.170766 3.433476 2.530369 4.257487 16 17 18 19 20 16 H 0.000000 17 H 2.494740 0.000000 18 C 3.324514 2.205036 0.000000 19 H 3.395724 2.538016 1.120587 0.000000 20 H 4.260762 2.532050 1.121704 1.806357 0.000000 21 C 3.873789 3.496695 1.525297 2.180314 2.182966 22 H 4.169454 4.180859 2.180300 2.293491 2.926040 23 H 4.914169 4.188802 2.182978 2.917472 2.299483 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.121535 1.806455 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 -1.423205 1.139651 -0.204746 2 6 0 -0.129665 0.763467 -0.877729 3 6 0 -0.131020 -0.761837 -0.882662 4 6 0 -1.419534 -1.145661 -0.210709 5 8 0 -2.143536 -0.004765 0.159634 6 1 0 -0.064586 1.210258 -1.896526 7 1 0 -0.048441 -1.210440 -1.897232 8 8 0 -1.942765 -2.214399 0.058843 9 8 0 -1.950548 2.205876 0.066486 10 6 0 2.359948 -0.670668 -0.651596 11 6 0 1.185344 -1.305378 0.007755 12 6 0 1.163908 1.302948 -0.012240 13 6 0 2.350200 0.674510 -0.662169 14 1 0 1.162146 2.415538 -0.047384 15 1 0 3.125639 1.310103 -1.100931 16 1 0 3.144848 -1.301023 -1.081418 17 1 0 1.178297 -2.416206 -0.026539 18 6 0 1.019325 -0.756192 1.416121 19 1 0 1.857397 -1.134889 2.056386 20 1 0 0.062243 -1.142224 1.855659 21 6 0 1.016651 0.769074 1.406898 22 1 0 1.861615 1.158460 2.031233 23 1 0 0.063924 1.157258 1.853512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827224 0.8916900 0.6701747 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 473.6842749721 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) = -0.145219634586 A.U. after 9 cycles Convg = 0.4171D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001458 -0.000026096 0.000013436 2 6 0.001097428 0.045542423 -0.015210539 3 6 0.001087850 0.052312601 0.018549375 4 6 0.000002410 0.000004175 0.000011481 5 8 -0.000005086 0.000002835 -0.000010533 6 1 0.000001618 0.000000930 -0.000000639 7 1 0.000002627 0.000000165 0.000003479 8 8 -0.000006437 -0.000005179 0.000003528 9 8 -0.000000551 0.000013376 -0.000009254 10 6 0.000002939 0.000001213 -0.000002264 11 6 -0.001086309 -0.052311386 -0.018560399 12 6 -0.001084756 -0.045544983 0.015210029 13 6 -0.000003932 0.000001161 0.000001675 14 1 -0.000004045 0.000002605 0.000001300 15 1 -0.000000173 -0.000001250 0.000001404 16 1 -0.000001310 -0.000000777 0.000000544 17 1 0.000001272 -0.000000709 0.000001144 18 6 0.000002671 -0.000003731 -0.000027690 19 1 -0.000004995 0.000000213 0.000003419 20 1 0.000004977 0.000000654 0.000009113 21 6 0.000007275 0.000021027 0.000017272 22 1 -0.000009191 -0.000003859 -0.000003121 23 1 -0.000002822 -0.000005409 -0.000002759 ------------------------------------------------------------------- Cartesian Forces: Max 0.052312601 RMS 0.012497866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048106301 RMS 0.005463166 Search for a local minimum. Step number 37 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.42D-07 DEPred=-9.88D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.06D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00212 0.00412 0.00604 0.00874 0.01410 Eigenvalues --- 0.01936 0.02282 0.02429 0.02497 0.02689 Eigenvalues --- 0.02849 0.03184 0.03516 0.03867 0.04205 Eigenvalues --- 0.04361 0.04948 0.05412 0.06624 0.06963 Eigenvalues --- 0.07945 0.08050 0.08581 0.09020 0.10127 Eigenvalues --- 0.10907 0.11168 0.11640 0.13373 0.15366 Eigenvalues --- 0.15887 0.16032 0.17899 0.18386 0.19705 Eigenvalues --- 0.20796 0.24316 0.26832 0.29281 0.29620 Eigenvalues --- 0.30761 0.31035 0.32152 0.32648 0.33626 Eigenvalues --- 0.33775 0.33899 0.34000 0.35057 0.35551 Eigenvalues --- 0.37108 0.40377 0.41786 0.45267 0.49604 Eigenvalues --- 0.51456 0.55868 0.64082 0.80438 0.98200 Eigenvalues --- 1.271941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.47238301D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28842 -0.23913 -0.37815 0.43157 -0.10271 Iteration 1 RMS(Cart)= 0.00008640 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84570 0.00348 -0.00001 0.00001 0.00000 2.84570 R2 2.64652 -0.00081 0.00000 -0.00001 -0.00002 2.64650 R3 2.30554 0.00001 0.00001 0.00000 0.00000 2.30554 R4 5.56992 -0.00930 -0.00004 -0.00006 -0.00009 5.56983 R5 4.79867 -0.00009 -0.00013 -0.00024 -0.00037 4.79831 R6 2.88242 0.00117 -0.00001 0.00000 -0.00001 2.88241 R7 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 R8 3.11286 -0.04134 0.00000 0.00000 0.00000 3.11286 R9 2.84032 0.00213 0.00001 0.00003 0.00003 2.84035 R10 2.10212 0.00000 0.00001 0.00000 0.00001 2.10213 R11 3.17401 -0.04811 0.00000 0.00000 0.00000 3.17401 R12 2.64762 0.00153 0.00002 0.00001 0.00003 2.64765 R13 2.30564 0.00001 0.00000 0.00001 0.00000 2.30565 R14 4.80509 -0.00492 0.00004 -0.00003 0.00001 4.80510 R15 2.81391 -0.00005 0.00000 -0.00001 -0.00001 2.81391 R16 2.54216 -0.00081 0.00001 -0.00002 -0.00001 2.54216 R17 2.06851 0.00000 0.00000 0.00000 0.00000 2.06850 R18 2.10020 0.00000 0.00000 0.00000 0.00000 2.10021 R19 2.87379 0.00247 0.00001 -0.00001 0.00000 2.87379 R20 2.81856 -0.00063 0.00000 -0.00001 -0.00001 2.81856 R21 2.10354 0.00000 -0.00001 0.00000 -0.00001 2.10354 R22 2.87875 0.00225 0.00004 0.00000 0.00004 2.87879 R23 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R24 2.11760 0.00000 0.00000 0.00000 0.00000 2.11761 R25 2.11971 -0.00042 0.00000 0.00000 0.00000 2.11971 R26 2.88239 -0.00083 -0.00005 0.00000 -0.00005 2.88234 R27 2.11732 0.00000 0.00000 -0.00001 -0.00001 2.11731 R28 2.11939 0.00192 0.00001 0.00002 0.00002 2.11942 A1 1.93260 0.00031 -0.00001 0.00003 0.00002 1.93262 A2 2.33084 -0.00055 -0.00002 -0.00003 -0.00006 2.33079 A3 1.04939 -0.00688 0.00003 -0.00001 0.00003 1.04941 A4 1.43126 -0.00543 0.00004 -0.00001 0.00003 1.43129 A5 2.01970 0.00026 0.00003 0.00001 0.00004 2.01974 A6 1.75256 0.00157 -0.00004 0.00002 -0.00002 1.75253 A7 1.66694 0.00126 -0.00010 0.00002 -0.00009 1.66685 A8 1.92422 0.00263 -0.00015 -0.00005 -0.00020 1.92402 A9 1.63772 0.00192 -0.00012 -0.00004 -0.00017 1.63755 A10 1.82398 0.00049 0.00002 -0.00002 0.00000 1.82398 A11 1.93755 -0.00003 0.00004 0.00000 0.00004 1.93759 A12 1.98017 -0.00034 0.00001 0.00000 0.00001 1.98018 A13 1.82831 -0.00167 -0.00001 0.00001 0.00000 1.82832 A14 1.98904 -0.00032 0.00000 0.00002 0.00003 1.98907 A15 1.94809 0.00043 -0.00003 0.00002 -0.00001 1.94808 A16 1.93181 0.00174 0.00000 -0.00001 -0.00001 1.93180 A17 2.33242 -0.00096 0.00001 0.00002 0.00003 2.33245 A18 1.43376 -0.00516 0.00000 -0.00002 -0.00002 1.43374 A19 2.01893 -0.00076 -0.00001 -0.00002 -0.00002 2.01891 A20 1.65613 0.00195 0.00010 0.00002 0.00011 1.65624 A21 1.64241 0.00151 -0.00007 0.00001 -0.00006 1.64235 A22 1.90801 -0.00082 0.00000 -0.00001 -0.00001 1.90800 A23 2.00864 -0.00037 0.00000 -0.00001 -0.00001 2.00864 A24 2.08753 0.00019 -0.00001 0.00000 -0.00001 2.08752 A25 2.18701 0.00019 0.00001 0.00000 0.00001 2.18703 A26 2.00135 -0.00039 -0.00001 0.00000 -0.00001 2.00135 A27 1.92012 0.00109 0.00000 -0.00001 -0.00002 1.92010 A28 1.97016 -0.00072 0.00000 0.00001 0.00001 1.97018 A29 1.99175 -0.00005 0.00002 0.00001 0.00003 1.99178 A30 1.91257 0.00099 0.00001 0.00000 0.00001 1.91258 A31 1.96009 -0.00082 -0.00002 -0.00002 -0.00004 1.96005 A32 2.00827 -0.00092 -0.00001 0.00002 0.00001 2.00828 A33 2.18797 0.00046 0.00001 -0.00001 -0.00001 2.18796 A34 2.08694 0.00046 0.00000 0.00000 0.00000 2.08694 A35 1.90229 0.00268 0.00002 0.00000 0.00002 1.90230 A36 1.90896 -0.00130 -0.00004 -0.00003 -0.00006 1.90890 A37 1.93447 -0.00124 -0.00001 0.00002 0.00002 1.93449 A38 1.87333 -0.00090 -0.00002 -0.00003 -0.00005 1.87328 A39 1.92059 -0.00067 0.00002 0.00001 0.00003 1.92062 A40 1.92305 0.00146 0.00002 0.00002 0.00004 1.92309 A41 1.75102 -0.00555 -0.00001 0.00001 0.00001 1.75103 A42 1.07763 -0.00555 -0.00003 0.00002 0.00000 1.07763 A43 1.70165 -0.00057 0.00009 -0.00001 0.00008 1.70173 A44 2.65782 0.00110 -0.00019 0.00001 -0.00018 2.65765 A45 1.93469 -0.00071 0.00001 -0.00002 -0.00001 1.93468 A46 1.90118 0.00456 -0.00008 0.00010 0.00002 1.90120 A47 1.90899 -0.00052 0.00000 -0.00005 -0.00005 1.90894 A48 1.92073 -0.00042 0.00010 -0.00002 0.00008 1.92081 A49 1.92324 -0.00089 -0.00002 0.00000 -0.00001 1.92323 A50 1.87386 -0.00200 -0.00002 -0.00001 -0.00003 1.87383 D1 -0.00365 0.00138 -0.00002 0.00001 -0.00001 -0.00365 D2 2.13737 0.00126 0.00003 -0.00001 0.00002 2.13739 D3 -3.13507 -0.00175 -0.00024 -0.00004 -0.00028 -3.13535 D4 -0.99405 -0.00187 -0.00019 -0.00006 -0.00025 -0.99430 D5 1.57264 0.00052 -0.00005 0.00001 -0.00004 1.57260 D6 -2.56953 0.00040 -0.00001 0.00000 -0.00001 -2.56954 D7 1.61766 0.00067 -0.00011 0.00002 -0.00009 1.61757 D8 -2.52450 0.00055 -0.00006 0.00000 -0.00006 -2.52456 D9 0.00904 -0.00292 0.00003 0.00000 0.00003 0.00907 D10 -3.14073 -0.00041 0.00020 0.00004 0.00024 -3.14049 D11 -1.07026 0.00391 0.00001 0.00000 0.00001 -1.07025 D12 -1.44861 0.00241 0.00002 0.00000 0.00002 -1.44858 D13 0.55877 -0.00113 0.00004 -0.00001 0.00003 0.55880 D14 -1.35556 -0.00091 0.00007 0.00001 0.00008 -1.35548 D15 1.89634 -0.00298 -0.00001 0.00025 0.00025 1.89658 D16 2.44420 -0.00167 0.00006 0.00001 0.00007 2.44426 D17 0.52987 -0.00145 0.00009 0.00003 0.00012 0.52999 D18 -2.50142 -0.00352 0.00001 0.00027 0.00028 -2.50114 D19 -1.69999 0.00070 0.00000 0.00000 0.00001 -1.69998 D20 2.66887 0.00092 0.00004 0.00002 0.00006 2.66893 D21 -0.36242 -0.00115 -0.00005 0.00027 0.00023 -0.36220 D22 -0.00268 0.00056 0.00000 -0.00001 -0.00001 -0.00269 D23 2.13140 -0.00026 -0.00004 0.00004 0.00000 2.13140 D24 -2.11567 0.00047 -0.00006 0.00000 -0.00006 -2.11573 D25 0.01841 -0.00035 -0.00010 0.00005 -0.00005 0.01836 D26 0.00827 -0.00234 0.00001 0.00001 0.00003 0.00830 D27 -3.14153 0.00037 0.00001 0.00001 0.00002 -3.14151 D28 -1.60243 -0.00231 -0.00009 0.00000 -0.00009 -1.60252 D29 -2.15227 -0.00110 0.00003 -0.00004 0.00000 -2.15227 D30 0.98111 0.00161 0.00003 -0.00004 -0.00001 0.98110 D31 2.52022 -0.00107 -0.00007 -0.00005 -0.00012 2.52009 D32 -0.01089 0.00330 -0.00003 -0.00001 -0.00003 -0.01092 D33 3.13730 0.00112 -0.00002 -0.00001 -0.00003 3.13727 D34 1.44540 -0.00142 0.00001 -0.00002 -0.00001 1.44539 D35 0.09657 0.00103 0.00012 0.00003 0.00016 0.09673 D36 -1.82760 -0.00029 0.00014 0.00004 0.00018 -1.82743 D37 2.42682 0.00004 0.00014 0.00005 0.00020 2.42702 D38 3.09708 -0.00052 0.00001 0.00000 0.00002 3.09709 D39 -0.94313 -0.00088 0.00000 0.00001 0.00002 -0.94312 D40 -0.04290 -0.00004 -0.00002 0.00001 -0.00001 -0.04292 D41 2.20007 -0.00041 -0.00003 0.00002 -0.00001 2.20006 D42 -0.00058 0.00001 -0.00004 -0.00001 -0.00005 -0.00063 D43 -3.14071 0.00057 -0.00002 0.00001 -0.00001 -3.14072 D44 3.13929 -0.00049 0.00000 -0.00002 -0.00002 3.13927 D45 -0.00083 0.00006 0.00002 0.00000 0.00002 -0.00081 D46 -1.22122 0.00004 0.00003 0.00000 0.00003 -1.22120 D47 3.01874 0.00033 0.00006 0.00004 0.00010 3.01884 D48 0.89503 0.00017 0.00006 0.00002 0.00008 0.89511 D49 1.03872 -0.00016 0.00001 0.00000 0.00001 1.03874 D50 -1.00450 0.00013 0.00005 0.00005 0.00009 -1.00441 D51 -3.12822 -0.00003 0.00005 0.00002 0.00007 -3.12814 D52 -3.12187 0.00070 0.00000 -0.00001 -0.00002 -3.12189 D53 0.01834 0.00018 -0.00002 -0.00004 -0.00005 0.01829 D54 0.94622 0.00101 0.00001 0.00001 0.00001 0.94623 D55 -2.19675 0.00049 -0.00001 -0.00002 -0.00002 -2.19677 D56 -2.43605 0.00115 -0.00004 0.00002 -0.00002 -2.43606 D57 -0.91145 -0.00139 0.00005 0.00003 0.00008 -0.91136 D58 1.20438 0.00061 0.00014 0.00006 0.00019 1.20457 D59 -3.03556 0.00052 0.00007 0.00007 0.00014 -3.03542 D60 1.61430 0.00105 -0.00005 0.00002 -0.00003 1.61427 D61 3.13890 -0.00150 0.00004 0.00003 0.00007 3.13898 D62 -1.02846 0.00051 0.00012 0.00006 0.00018 -1.02828 D63 1.01479 0.00042 0.00005 0.00008 0.00013 1.01492 D64 -0.63179 0.00366 -0.00009 -0.00004 -0.00012 -0.63191 D65 -2.69320 0.00168 -0.00007 -0.00001 -0.00009 -2.69329 D66 1.49879 0.00220 -0.00010 -0.00001 -0.00012 1.49868 D67 1.10397 -0.00554 -0.00008 -0.00001 -0.00009 1.10388 D68 0.01211 0.00057 -0.00009 -0.00003 -0.00012 0.01199 D69 -2.09215 -0.00440 -0.00006 -0.00013 -0.00019 -2.09234 D70 2.12784 -0.00115 -0.00009 -0.00011 -0.00020 2.12765 D71 -3.07379 -0.00344 -0.00005 0.00001 -0.00004 -3.07383 D72 2.11753 0.00267 -0.00005 -0.00001 -0.00007 2.11747 D73 0.01327 -0.00230 -0.00003 -0.00011 -0.00014 0.01313 D74 -2.04992 0.00096 -0.00006 -0.00009 -0.00015 -2.05006 D75 -1.01146 -0.00407 -0.00005 -0.00001 -0.00005 -1.01151 D76 -2.10332 0.00204 -0.00005 -0.00003 -0.00008 -2.10340 D77 2.07560 -0.00292 -0.00003 -0.00013 -0.00015 2.07545 D78 0.01242 0.00033 -0.00006 -0.00010 -0.00016 0.01225 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-6.006873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0035 ! ! R2 R(1,5) 1.4005 -DE/DX = -0.0008 ! ! R3 R(1,9) 1.22 -DE/DX = 0.0 ! ! R4 R(1,21) 2.9475 -DE/DX = -0.0093 ! ! R5 R(1,23) 2.5393 -DE/DX = -0.0001 ! ! R6 R(2,3) 1.5253 -DE/DX = 0.0012 ! ! R7 R(2,6) 1.1144 -DE/DX = 0.0 ! ! R8 R(2,12) 1.6473 -DE/DX = -0.0413 ! ! R9 R(3,4) 1.503 -DE/DX = 0.0021 ! ! R10 R(3,7) 1.1124 -DE/DX = 0.0 ! ! R11 R(3,11) 1.6796 -DE/DX = -0.0481 ! ! R12 R(4,5) 1.4011 -DE/DX = 0.0015 ! ! R13 R(4,8) 1.2201 -DE/DX = 0.0 ! ! R14 R(4,20) 2.5427 -DE/DX = -0.0049 ! ! R15 R(10,11) 1.4891 -DE/DX = -0.0001 ! ! R16 R(10,13) 1.3453 -DE/DX = -0.0008 ! ! R17 R(10,16) 1.0946 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1114 -DE/DX = 0.0 ! ! R19 R(11,18) 1.5207 -DE/DX = 0.0025 ! ! R20 R(12,13) 1.4915 -DE/DX = -0.0006 ! ! R21 R(12,14) 1.1131 -DE/DX = 0.0 ! ! R22 R(12,21) 1.5234 -DE/DX = 0.0023 ! ! R23 R(13,15) 1.0944 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1206 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1217 -DE/DX = -0.0004 ! ! R26 R(18,21) 1.5253 -DE/DX = -0.0008 ! ! R27 R(21,22) 1.1204 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1215 -DE/DX = 0.0019 ! ! A1 A(2,1,5) 110.7298 -DE/DX = 0.0003 ! ! A2 A(2,1,9) 133.5476 -DE/DX = -0.0005 ! ! A3 A(2,1,21) 60.1255 -DE/DX = -0.0069 ! ! A4 A(2,1,23) 82.0049 -DE/DX = -0.0054 ! ! A5 A(5,1,9) 115.7204 -DE/DX = 0.0003 ! ! A6 A(5,1,21) 100.4141 -DE/DX = 0.0016 ! ! A7 A(5,1,23) 95.5086 -DE/DX = 0.0013 ! ! A8 A(9,1,21) 110.2497 -DE/DX = 0.0026 ! ! A9 A(9,1,23) 93.8345 -DE/DX = 0.0019 ! ! A10 A(1,2,3) 104.5065 -DE/DX = 0.0005 ! ! A11 A(1,2,6) 111.0133 -DE/DX = 0.0 ! ! A12 A(3,2,6) 113.4552 -DE/DX = -0.0003 ! ! A13 A(2,3,4) 104.7547 -DE/DX = -0.0017 ! ! A14 A(2,3,7) 113.9638 -DE/DX = -0.0003 ! ! A15 A(4,3,7) 111.6174 -DE/DX = 0.0004 ! ! A16 A(3,4,5) 110.6847 -DE/DX = 0.0017 ! ! A17 A(3,4,8) 133.6376 -DE/DX = -0.001 ! ! A18 A(3,4,20) 82.1482 -DE/DX = -0.0052 ! ! A19 A(5,4,8) 115.6763 -DE/DX = -0.0008 ! ! A20 A(5,4,20) 94.8891 -DE/DX = 0.0019 ! ! A21 A(8,4,20) 94.1033 -DE/DX = 0.0015 ! ! A22 A(1,5,4) 109.3208 -DE/DX = -0.0008 ! ! A23 A(11,10,13) 115.0867 -DE/DX = -0.0004 ! ! A24 A(11,10,16) 119.6067 -DE/DX = 0.0002 ! ! A25 A(13,10,16) 125.3066 -DE/DX = 0.0002 ! ! A26 A(10,11,17) 114.669 -DE/DX = -0.0004 ! ! A27 A(10,11,18) 110.0147 -DE/DX = 0.0011 ! ! A28 A(17,11,18) 112.8821 -DE/DX = -0.0007 ! ! A29 A(13,12,14) 114.1189 -DE/DX = 0.0 ! ! A30 A(13,12,21) 109.5821 -DE/DX = 0.001 ! ! A31 A(14,12,21) 112.3051 -DE/DX = -0.0008 ! ! A32 A(10,13,12) 115.0656 -DE/DX = -0.0009 ! ! A33 A(10,13,15) 125.3614 -DE/DX = 0.0005 ! ! A34 A(12,13,15) 119.573 -DE/DX = 0.0005 ! ! A35 A(11,18,19) 108.9931 -DE/DX = 0.0027 ! ! A36 A(11,18,20) 109.3755 -DE/DX = -0.0013 ! ! A37 A(11,18,21) 110.8372 -DE/DX = -0.0012 ! ! A38 A(19,18,20) 107.3336 -DE/DX = -0.0009 ! ! A39 A(19,18,21) 110.0418 -DE/DX = -0.0007 ! ! A40 A(20,18,21) 110.1827 -DE/DX = 0.0015 ! ! A41 A(4,20,18) 100.3262 -DE/DX = -0.0056 ! ! A42 A(1,21,12) 61.7436 -DE/DX = -0.0055 ! ! A43 A(1,21,18) 97.4974 -DE/DX = -0.0006 ! ! A44 A(1,21,22) 152.2821 -DE/DX = 0.0011 ! ! A45 A(12,21,18) 110.8494 -DE/DX = -0.0007 ! ! A46 A(12,21,22) 108.9295 -DE/DX = 0.0046 ! ! A47 A(12,21,23) 109.3773 -DE/DX = -0.0005 ! ! A48 A(18,21,22) 110.0495 -DE/DX = -0.0004 ! ! A49 A(18,21,23) 110.1935 -DE/DX = -0.0009 ! ! A50 A(22,21,23) 107.3642 -DE/DX = -0.002 ! ! D1 D(5,1,2,3) -0.2089 -DE/DX = 0.0014 ! ! D2 D(5,1,2,6) 122.4624 -DE/DX = 0.0013 ! ! D3 D(9,1,2,3) -179.6263 -DE/DX = -0.0018 ! ! D4 D(9,1,2,6) -56.955 -DE/DX = -0.0019 ! ! D5 D(21,1,2,3) 90.1056 -DE/DX = 0.0005 ! ! D6 D(21,1,2,6) -147.223 -DE/DX = 0.0004 ! ! D7 D(23,1,2,3) 92.6853 -DE/DX = 0.0007 ! ! D8 D(23,1,2,6) -144.6434 -DE/DX = 0.0006 ! ! D9 D(2,1,5,4) 0.5181 -DE/DX = -0.0029 ! ! D10 D(9,1,5,4) -179.9506 -DE/DX = -0.0004 ! ! D11 D(21,1,5,4) -61.3213 -DE/DX = 0.0039 ! ! D12 D(23,1,5,4) -82.999 -DE/DX = 0.0024 ! ! D13 D(2,1,21,12) 32.015 -DE/DX = -0.0011 ! ! D14 D(2,1,21,18) -77.6678 -DE/DX = -0.0009 ! ! D15 D(2,1,21,22) 108.652 -DE/DX = -0.003 ! ! D16 D(5,1,21,12) 140.0421 -DE/DX = -0.0017 ! ! D17 D(5,1,21,18) 30.3593 -DE/DX = -0.0014 ! ! D18 D(5,1,21,22) -143.3209 -DE/DX = -0.0035 ! ! D19 D(9,1,21,12) -97.4022 -DE/DX = 0.0007 ! ! D20 D(9,1,21,18) 152.915 -DE/DX = 0.0009 ! ! D21 D(9,1,21,22) -20.7652 -DE/DX = -0.0012 ! ! D22 D(1,2,3,4) -0.1535 -DE/DX = 0.0006 ! ! D23 D(1,2,3,7) 122.1202 -DE/DX = -0.0003 ! ! D24 D(6,2,3,4) -121.219 -DE/DX = 0.0005 ! ! D25 D(6,2,3,7) 1.0547 -DE/DX = -0.0003 ! ! D26 D(2,3,4,5) 0.4741 -DE/DX = -0.0023 ! ! D27 D(2,3,4,8) -179.9962 -DE/DX = 0.0004 ! ! D28 D(2,3,4,20) -91.8122 -DE/DX = -0.0023 ! ! D29 D(7,3,4,5) -123.316 -DE/DX = -0.0011 ! ! D30 D(7,3,4,8) 56.2137 -DE/DX = 0.0016 ! ! D31 D(7,3,4,20) 144.3977 -DE/DX = -0.0011 ! ! D32 D(3,4,5,1) -0.6239 -DE/DX = 0.0033 ! ! D33 D(8,4,5,1) 179.7538 -DE/DX = 0.0011 ! ! D34 D(20,4,5,1) 82.8151 -DE/DX = -0.0014 ! ! D35 D(3,4,20,18) 5.5333 -DE/DX = 0.001 ! ! D36 D(5,4,20,18) -104.714 -DE/DX = -0.0003 ! ! D37 D(8,4,20,18) 139.0466 -DE/DX = 0.0 ! ! D38 D(13,10,11,17) 177.4494 -DE/DX = -0.0005 ! ! D39 D(13,10,11,18) -54.0375 -DE/DX = -0.0009 ! ! D40 D(16,10,11,17) -2.4582 -DE/DX = 0.0 ! ! D41 D(16,10,11,18) 126.0548 -DE/DX = -0.0004 ! ! D42 D(11,10,13,12) -0.0334 -DE/DX = 0.0 ! ! D43 D(11,10,13,15) -179.9492 -DE/DX = 0.0006 ! ! D44 D(16,10,13,12) 179.8682 -DE/DX = -0.0005 ! ! D45 D(16,10,13,15) -0.0476 -DE/DX = 0.0001 ! ! D46 D(10,11,18,19) -69.9708 -DE/DX = 0.0 ! ! D47 D(10,11,18,20) 172.961 -DE/DX = 0.0003 ! ! D48 D(10,11,18,21) 51.2812 -DE/DX = 0.0002 ! ! D49 D(17,11,18,19) 59.5144 -DE/DX = -0.0002 ! ! D50 D(17,11,18,20) -57.5537 -DE/DX = 0.0001 ! ! D51 D(17,11,18,21) -179.2335 -DE/DX = 0.0 ! ! D52 D(14,12,13,10) -178.87 -DE/DX = 0.0007 ! ! D53 D(14,12,13,15) 1.051 -DE/DX = 0.0002 ! ! D54 D(21,12,13,10) 54.2144 -DE/DX = 0.001 ! ! D55 D(21,12,13,15) -125.8645 -DE/DX = 0.0005 ! ! D56 D(13,12,21,1) -139.5751 -DE/DX = 0.0011 ! ! D57 D(13,12,21,18) -52.222 -DE/DX = -0.0014 ! ! D58 D(13,12,21,22) 69.0058 -DE/DX = 0.0006 ! ! D59 D(13,12,21,23) -173.9245 -DE/DX = 0.0005 ! ! D60 D(14,12,21,1) 92.4928 -DE/DX = 0.001 ! ! D61 D(14,12,21,18) 179.8459 -DE/DX = -0.0015 ! ! D62 D(14,12,21,22) -58.9264 -DE/DX = 0.0005 ! ! D63 D(14,12,21,23) 58.1433 -DE/DX = 0.0004 ! ! D64 D(11,18,20,4) -36.1989 -DE/DX = 0.0037 ! ! D65 D(19,18,20,4) -154.309 -DE/DX = 0.0017 ! ! D66 D(21,18,20,4) 85.8746 -DE/DX = 0.0022 ! ! D67 D(11,18,21,1) 63.2527 -DE/DX = -0.0055 ! ! D68 D(11,18,21,12) 0.6938 -DE/DX = 0.0006 ! ! D69 D(11,18,21,22) -119.8716 -DE/DX = -0.0044 ! ! D70 D(11,18,21,23) 121.9165 -DE/DX = -0.0011 ! ! D71 D(19,18,21,1) -176.1153 -DE/DX = -0.0034 ! ! D72 D(19,18,21,12) 121.3258 -DE/DX = 0.0027 ! ! D73 D(19,18,21,22) 0.7604 -DE/DX = -0.0023 ! ! D74 D(19,18,21,23) -117.4515 -DE/DX = 0.001 ! ! D75 D(20,18,21,1) -57.9524 -DE/DX = -0.0041 ! ! D76 D(20,18,21,12) -120.5113 -DE/DX = 0.002 ! ! D77 D(20,18,21,22) 118.9234 -DE/DX = -0.0029 ! ! D78 D(20,18,21,23) 0.7114 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851041 -0.886803 -0.921040 2 6 0 -1.554425 -0.222394 -0.540230 3 6 0 -1.547709 -0.243675 0.984919 4 6 0 -2.838856 -0.913207 1.364098 5 8 0 -3.561523 -1.278161 0.220622 6 1 0 -0.685586 -0.751610 -0.995040 7 1 0 -0.670194 -0.766330 1.425618 8 8 0 -3.358376 -1.197367 2.430860 9 8 0 -3.379160 -1.149096 -1.989116 10 6 0 -0.300210 1.925555 0.915555 11 6 0 -1.514803 1.338963 1.546405 12 6 0 -1.516760 1.339557 -1.062085 13 6 0 -0.300253 1.926779 -0.429699 14 1 0 -1.491594 1.330494 -2.174910 15 1 0 0.503933 2.314485 -1.062758 16 1 0 0.505007 2.311762 1.548510 17 1 0 -1.488324 1.300810 2.656813 18 6 0 -2.762384 2.021666 1.007776 19 1 0 -2.801305 3.071202 1.398513 20 1 0 -3.672521 1.488852 1.389849 21 6 0 -2.759859 2.031492 -0.517487 22 1 0 -2.783538 3.086201 -0.894861 23 1 0 -3.675027 1.515114 -0.909482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505878 0.000000 3 C 2.396866 1.525312 0.000000 4 C 2.285323 2.398635 1.503033 0.000000 5 O 1.400477 2.392066 2.389510 1.401063 0.000000 6 H 2.170933 1.114363 2.218443 3.198158 3.166403 7 H 3.205840 2.223126 1.112392 2.174500 3.173920 8 O 3.404272 3.610012 2.505751 1.220094 2.221024 9 O 1.220038 2.507529 3.608168 3.404646 2.221003 10 C 4.217722 2.882022 2.503323 3.834643 4.624164 11 C 3.581599 2.606425 1.679612 2.618897 3.577164 12 C 2.599400 1.647253 2.588013 3.565004 3.560737 13 C 3.829384 2.490805 2.875441 4.210431 4.618489 14 H 2.887333 2.255568 3.530677 4.401578 4.102226 15 H 4.639416 3.308418 3.866058 5.242315 5.575133 16 H 5.252862 3.876344 3.325890 4.649285 5.584577 17 H 4.409499 3.541977 2.276882 2.897745 4.109048 18 C 3.491043 2.981827 2.570550 2.957413 3.485268 19 H 4.587876 4.020100 3.568049 3.984735 4.569718 20 H 3.414495 3.337648 2.771362 2.542745 3.005956 21 C 2.947477 2.556089 2.983776 3.495405 3.484433 22 H 3.973663 3.547292 4.018572 4.593606 4.571347 23 H 2.539348 2.766267 3.347772 3.430028 3.015361 6 7 8 9 10 6 H 0.000000 7 H 2.420751 0.000000 8 O 4.367986 2.902176 0.000000 9 O 2.898538 4.375547 4.420288 0.000000 10 C 3.311511 2.764652 4.626140 5.231685 0.000000 11 C 3.393676 2.271611 3.257913 4.708097 1.489059 12 C 2.251294 3.367507 4.693421 3.243657 2.394671 13 C 2.764391 3.291184 5.224481 4.623035 1.345255 14 H 2.525253 4.246784 5.575668 3.121825 3.365185 15 H 3.289449 4.130619 6.281394 5.285162 2.170631 16 H 4.155888 3.297098 5.293228 6.291191 1.094606 17 H 4.265308 2.541309 3.128745 5.582290 2.198613 18 C 4.001927 3.510666 3.569671 4.406303 2.465774 19 H 4.981892 4.389649 4.426822 5.442505 2.793068 20 H 4.430479 3.755142 2.897959 4.296770 3.433387 21 C 3.503759 3.996269 4.413219 3.558844 2.848632 22 H 4.374955 4.969189 5.453422 4.414736 3.285060 23 H 3.752614 4.436970 4.314592 2.889837 3.858577 11 12 13 14 15 11 C 0.000000 12 C 2.608491 0.000000 13 C 2.392832 1.491519 0.000000 14 H 3.721397 1.113146 2.195589 0.000000 15 H 3.440156 2.243587 1.094439 2.487418 0.000000 16 H 2.241869 3.442082 2.170246 4.337414 2.611270 17 H 1.111379 3.719209 3.365992 4.831816 4.339566 18 C 1.520744 2.510215 2.852618 3.496015 3.878361 19 H 2.162778 3.271573 3.302623 4.185064 4.189877 20 H 2.168577 3.268268 3.856776 4.181989 4.913219 21 C 2.507870 1.523371 2.463398 2.201578 3.321106 22 H 3.259188 2.164129 2.779809 2.527875 3.381006 23 H 3.275512 2.170766 3.433476 2.530369 4.257487 16 17 18 19 20 16 H 0.000000 17 H 2.494740 0.000000 18 C 3.324514 2.205036 0.000000 19 H 3.395724 2.538016 1.120587 0.000000 20 H 4.260762 2.532050 1.121704 1.806357 0.000000 21 C 3.873789 3.496695 1.525297 2.180314 2.182966 22 H 4.169454 4.180859 2.180300 2.293491 2.926040 23 H 4.914169 4.188802 2.182978 2.917472 2.299483 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.121535 1.806455 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 -1.423205 1.139651 -0.204746 2 6 0 -0.129665 0.763467 -0.877729 3 6 0 -0.131020 -0.761837 -0.882662 4 6 0 -1.419534 -1.145661 -0.210709 5 8 0 -2.143536 -0.004765 0.159634 6 1 0 -0.064586 1.210258 -1.896526 7 1 0 -0.048441 -1.210440 -1.897232 8 8 0 -1.942765 -2.214399 0.058843 9 8 0 -1.950548 2.205876 0.066486 10 6 0 2.359948 -0.670668 -0.651596 11 6 0 1.185344 -1.305378 0.007755 12 6 0 1.163908 1.302948 -0.012240 13 6 0 2.350200 0.674510 -0.662169 14 1 0 1.162146 2.415538 -0.047384 15 1 0 3.125639 1.310103 -1.100931 16 1 0 3.144848 -1.301023 -1.081418 17 1 0 1.178297 -2.416206 -0.026539 18 6 0 1.019325 -0.756192 1.416121 19 1 0 1.857397 -1.134889 2.056386 20 1 0 0.062243 -1.142224 1.855659 21 6 0 1.016651 0.769074 1.406898 22 1 0 1.861615 1.158460 2.031233 23 1 0 0.063924 1.157258 1.853512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827224 0.8916900 0.6701747 ********************************************************************** 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 -- -1.57699 -1.47354 -1.45118 -1.37198 -1.21607 Alpha occ. eigenvalues -- -1.19144 -1.18311 -0.97545 -0.89356 -0.86923 Alpha occ. eigenvalues -- -0.84195 -0.79685 -0.68594 -0.67286 -0.66428 Alpha occ. eigenvalues -- -0.65945 -0.63091 -0.59592 -0.58507 -0.56463 Alpha occ. eigenvalues -- -0.55280 -0.54676 -0.53579 -0.51908 -0.51273 Alpha occ. eigenvalues -- -0.50096 -0.48343 -0.45848 -0.44751 -0.44422 Alpha occ. eigenvalues -- -0.43215 -0.42828 -0.41389 -0.38641 Alpha virt. eigenvalues -- 0.00280 0.02028 0.03263 0.05866 0.08039 Alpha virt. eigenvalues -- 0.08332 0.09886 0.10041 0.10975 0.11472 Alpha virt. eigenvalues -- 0.12313 0.12488 0.12941 0.13074 0.13469 Alpha virt. eigenvalues -- 0.13562 0.14534 0.15029 0.15666 0.15923 Alpha virt. eigenvalues -- 0.16052 0.16504 0.16623 0.17949 0.18933 Alpha virt. eigenvalues -- 0.19283 0.22147 0.22566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.693213 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692099 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.253173 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855481 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 0.854348 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257011 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.256956 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163059 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.049581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053700 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 4.161743 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877301 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855825 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855840 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876560 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164535 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 0.901225 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900591 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164283 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901481 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900680 Mulliken atomic charges: 1 1 C 0.306787 2 C -0.151799 3 C -0.159515 4 C 0.307901 5 O -0.253173 6 H 0.144519 7 H 0.145652 8 O -0.257011 9 O -0.256956 10 C -0.163059 11 C -0.049581 12 C -0.053700 13 C -0.161743 14 H 0.122699 15 H 0.144175 16 H 0.144160 17 H 0.123440 18 C -0.164535 19 H 0.098775 20 H 0.099409 21 C -0.164283 22 H 0.098519 23 H 0.099320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306787 2 C -0.007280 3 C -0.013863 4 C 0.307901 5 O -0.253173 8 O -0.257011 9 O -0.256956 10 C -0.018899 11 C 0.073859 12 C 0.068999 13 C -0.017568 18 C 0.033648 21 C 0.033555 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1136 Y= 0.0058 Z= -1.6843 Tot= 5.3839 N-N= 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 3 minutes 56.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 05:59:43 2012.