Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003550/Gau-21213.inp" -scrdir="/home/scan-user-1/run/10003550/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21214. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.631265.cx1b/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12693 0.71 -0.37984 C -1.08102 -0.73429 0.07994 C 0.29216 -1.23504 -0.37312 C 1.42157 -0.69771 0.44735 C 1.32521 0.58979 0.69351 C 0.16369 1.38005 0.03476 H 0.28793 -2.30496 -0.36081 H -1.17413 -0.85146 1.13942 H -1.8813 -1.2609 -0.39666 H -1.17153 0.71855 -1.44888 H -1.98214 1.21832 0.01402 H 2.2448 -1.29656 0.77686 H 2.02477 1.07861 1.33894 H 0.34529 2.39254 -0.25982 C 0.61517 0.83661 -1.45271 H -0.06161 1.28931 -2.14693 C 0.5906 -0.57447 -1.66606 H -0.13268 -0.83645 -2.40979 C 2.00697 -0.95229 -2.12647 C 2.07104 1.23073 -1.77773 O 2.45681 2.42722 -1.83404 O 2.31439 -2.09761 -2.54754 O 2.94436 0.12197 -2.01874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 estimate D2E/DX2 ! ! R2 R(1,6) 1.5121 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(1,11) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5302 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.4958 estimate D2E/DX2 ! ! R9 R(3,7) 1.07 estimate D2E/DX2 ! ! R10 R(3,17) 1.4823 estimate D2E/DX2 ! ! R11 R(4,5) 1.3144 estimate D2E/DX2 ! ! R12 R(4,12) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.5516 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,14) 1.07 estimate D2E/DX2 ! ! R16 R(6,15) 1.6467 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.4273 estimate D2E/DX2 ! ! R19 R(15,20) 1.5429 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.5365 estimate D2E/DX2 ! ! R22 R(19,22) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.4298 estimate D2E/DX2 ! ! R24 R(20,21) 1.2584 estimate D2E/DX2 ! ! R25 R(20,23) 1.4318 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.2442 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.1679 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.4118 estimate D2E/DX2 ! ! A4 A(6,1,10) 107.8163 estimate D2E/DX2 ! ! A5 A(6,1,11) 111.7615 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.3083 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.4223 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.6962 estimate D2E/DX2 ! ! A9 A(1,2,9) 108.1227 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.5981 estimate D2E/DX2 ! ! A11 A(3,2,9) 112.224 estimate D2E/DX2 ! ! A12 A(8,2,9) 108.7878 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.4283 estimate D2E/DX2 ! ! A14 A(2,3,7) 108.6784 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.044 estimate D2E/DX2 ! ! A16 A(4,3,7) 110.8461 estimate D2E/DX2 ! ! A17 A(4,3,17) 99.5754 estimate D2E/DX2 ! ! A18 A(7,3,17) 117.1583 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.5312 estimate D2E/DX2 ! ! A20 A(3,4,12) 123.2838 estimate D2E/DX2 ! ! A21 A(5,4,12) 123.159 estimate D2E/DX2 ! ! A22 A(4,5,6) 118.3114 estimate D2E/DX2 ! ! A23 A(4,5,13) 120.8332 estimate D2E/DX2 ! ! A24 A(6,5,13) 120.8531 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.9813 estimate D2E/DX2 ! ! A26 A(1,6,14) 119.2535 estimate D2E/DX2 ! ! A27 A(1,6,15) 80.7996 estimate D2E/DX2 ! ! A28 A(5,6,14) 118.1486 estimate D2E/DX2 ! ! A29 A(5,6,15) 90.5834 estimate D2E/DX2 ! ! A30 A(14,6,15) 90.9774 estimate D2E/DX2 ! ! A31 A(6,15,16) 105.844 estimate D2E/DX2 ! ! A32 A(6,15,17) 117.1645 estimate D2E/DX2 ! ! A33 A(6,15,20) 111.3886 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0832 estimate D2E/DX2 ! ! A35 A(16,15,20) 110.6148 estimate D2E/DX2 ! ! A36 A(17,15,20) 103.7267 estimate D2E/DX2 ! ! A37 A(3,17,15) 108.2801 estimate D2E/DX2 ! ! A38 A(3,17,18) 111.1667 estimate D2E/DX2 ! ! A39 A(3,17,19) 109.7182 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.9516 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.7844 estimate D2E/DX2 ! ! A42 A(18,17,19) 110.7706 estimate D2E/DX2 ! ! A43 A(17,19,22) 123.3164 estimate D2E/DX2 ! ! A44 A(17,19,23) 113.3921 estimate D2E/DX2 ! ! A45 A(22,19,23) 123.2894 estimate D2E/DX2 ! ! A46 A(15,20,21) 122.7904 estimate D2E/DX2 ! ! A47 A(15,20,23) 114.4052 estimate D2E/DX2 ! ! A48 A(21,20,23) 122.8032 estimate D2E/DX2 ! ! A49 A(19,23,20) 101.222 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -47.8124 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 71.6 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -167.4881 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 68.7542 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -171.8333 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -50.9214 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -171.0813 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -51.6689 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 69.243 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 5.1856 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 176.0142 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 90.0808 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -111.6083 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 59.2203 estimate D2E/DX2 ! ! D15 D(10,1,6,15) -26.7131 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 128.2428 estimate D2E/DX2 ! ! D17 D(11,1,6,14) -60.9286 estimate D2E/DX2 ! ! D18 D(11,1,6,15) -146.862 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 73.5267 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -162.7016 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -35.2853 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -48.6172 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 75.1546 estimate D2E/DX2 ! ! D24 D(8,2,3,17) -157.4291 estimate D2E/DX2 ! ! D25 D(9,2,3,4) -169.5998 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -45.828 estimate D2E/DX2 ! ! D27 D(9,2,3,17) 81.5882 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -44.4515 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 137.3512 estimate D2E/DX2 ! ! D30 D(7,3,4,5) -167.0319 estimate D2E/DX2 ! ! D31 D(7,3,4,12) 14.7707 estimate D2E/DX2 ! ! D32 D(17,3,4,5) 68.9427 estimate D2E/DX2 ! ! D33 D(17,3,4,12) -109.2547 estimate D2E/DX2 ! ! D34 D(2,3,17,15) 60.7018 estimate D2E/DX2 ! ! D35 D(2,3,17,18) -61.4209 estimate D2E/DX2 ! ! D36 D(2,3,17,19) 175.708 estimate D2E/DX2 ! ! D37 D(4,3,17,15) -57.5572 estimate D2E/DX2 ! ! D38 D(4,3,17,18) -179.68 estimate D2E/DX2 ! ! D39 D(4,3,17,19) 57.4489 estimate D2E/DX2 ! ! D40 D(7,3,17,15) -177.0391 estimate D2E/DX2 ! ! D41 D(7,3,17,18) 60.8381 estimate D2E/DX2 ! ! D42 D(7,3,17,19) -62.0329 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -4.6782 estimate D2E/DX2 ! ! D44 D(3,4,5,13) 174.7704 estimate D2E/DX2 ! ! D45 D(12,4,5,6) 173.5217 estimate D2E/DX2 ! ! D46 D(12,4,5,13) -7.0297 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 25.498 estimate D2E/DX2 ! ! D48 D(4,5,6,14) -145.4277 estimate D2E/DX2 ! ! D49 D(4,5,6,15) -54.0069 estimate D2E/DX2 ! ! D50 D(13,5,6,1) -153.9504 estimate D2E/DX2 ! ! D51 D(13,5,6,14) 35.1238 estimate D2E/DX2 ! ! D52 D(13,5,6,15) 126.5446 estimate D2E/DX2 ! ! D53 D(1,6,15,16) 59.1747 estimate D2E/DX2 ! ! D54 D(1,6,15,17) -61.3752 estimate D2E/DX2 ! ! D55 D(1,6,15,20) 179.4538 estimate D2E/DX2 ! ! D56 D(5,6,15,16) -178.4866 estimate D2E/DX2 ! ! D57 D(5,6,15,17) 60.9635 estimate D2E/DX2 ! ! D58 D(5,6,15,20) -58.2075 estimate D2E/DX2 ! ! D59 D(14,6,15,16) -60.3207 estimate D2E/DX2 ! ! D60 D(14,6,15,17) 179.1294 estimate D2E/DX2 ! ! D61 D(14,6,15,20) 59.9585 estimate D2E/DX2 ! ! D62 D(6,15,17,3) -6.5731 estimate D2E/DX2 ! ! D63 D(6,15,17,18) 115.6813 estimate D2E/DX2 ! ! D64 D(6,15,17,19) -124.1299 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -125.9378 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -3.6834 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 116.5054 estimate D2E/DX2 ! ! D68 D(20,15,17,3) 116.6089 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -121.1368 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -0.948 estimate D2E/DX2 ! ! D71 D(6,15,20,21) -60.3854 estimate D2E/DX2 ! ! D72 D(6,15,20,23) 120.0128 estimate D2E/DX2 ! ! D73 D(16,15,20,21) 57.0407 estimate D2E/DX2 ! ! D74 D(16,15,20,23) -122.561 estimate D2E/DX2 ! ! D75 D(17,15,20,21) 172.7159 estimate D2E/DX2 ! ! D76 D(17,15,20,23) -6.8859 estimate D2E/DX2 ! ! D77 D(3,17,19,22) 71.4805 estimate D2E/DX2 ! ! D78 D(3,17,19,23) -108.0119 estimate D2E/DX2 ! ! D79 D(15,17,19,22) -171.9315 estimate D2E/DX2 ! ! D80 D(15,17,19,23) 8.576 estimate D2E/DX2 ! ! D81 D(18,17,19,22) -51.6244 estimate D2E/DX2 ! ! D82 D(18,17,19,23) 128.8831 estimate D2E/DX2 ! ! D83 D(17,19,23,20) -12.0678 estimate D2E/DX2 ! ! D84 D(22,19,23,20) 168.4396 estimate D2E/DX2 ! ! D85 D(15,20,23,19) 11.5689 estimate D2E/DX2 ! ! D86 D(21,20,23,19) -168.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126932 0.709997 -0.379840 2 6 0 -1.081022 -0.734293 0.079942 3 6 0 0.292158 -1.235038 -0.373124 4 6 0 1.421571 -0.697714 0.447354 5 6 0 1.325212 0.589793 0.693511 6 6 0 0.163690 1.380045 0.034758 7 1 0 0.287932 -2.304958 -0.360809 8 1 0 -1.174135 -0.851461 1.139423 9 1 0 -1.881297 -1.260898 -0.396658 10 1 0 -1.171527 0.718545 -1.448877 11 1 0 -1.982142 1.218322 0.014016 12 1 0 2.244804 -1.296559 0.776859 13 1 0 2.024767 1.078608 1.338943 14 1 0 0.345294 2.392539 -0.259821 15 6 0 0.615171 0.836612 -1.452711 16 1 0 -0.061611 1.289305 -2.146926 17 6 0 0.590602 -0.574472 -1.666055 18 1 0 -0.132677 -0.836448 -2.409787 19 6 0 2.006968 -0.952292 -2.126467 20 6 0 2.071036 1.230732 -1.777733 21 8 0 2.456809 2.427218 -1.834038 22 8 0 2.314388 -2.097613 -2.547542 23 8 0 2.944362 0.121973 -2.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516404 0.000000 3 C 2.407701 1.530241 0.000000 4 C 3.026677 2.529685 1.495820 0.000000 5 C 2.679467 2.814184 2.352640 1.314364 0.000000 6 C 1.512138 2.453931 2.649817 2.463653 1.551641 7 H 3.330489 2.129621 1.070000 2.126382 3.250711 8 H 2.179116 1.070000 2.141248 2.690778 2.919381 9 H 2.110398 1.070000 2.173736 3.455209 3.859433 10 H 1.070000 2.110975 2.667602 3.510789 3.292432 11 H 1.070000 2.151527 3.367683 3.929916 3.434436 12 H 4.090577 3.444264 2.266952 1.070000 2.100219 13 H 3.608781 3.810199 3.359474 2.077040 1.070000 14 H 2.238928 3.453534 3.629735 3.347855 2.262515 15 C 2.049880 2.773777 2.358300 2.571903 2.274059 16 H 2.143151 3.176962 3.105452 3.588644 3.237387 17 C 2.500826 2.422473 1.482257 2.274247 2.731798 18 H 2.738744 2.666185 2.118337 3.255486 3.713497 19 C 3.954142 3.801505 2.468750 2.651802 3.285588 20 C 3.528777 4.153041 3.349232 3.015249 2.659719 21 O 4.231635 5.116123 4.498011 4.005205 3.323424 22 O 4.942094 4.504567 3.092175 3.424360 4.324933 23 O 4.428001 4.619671 3.403485 3.012041 3.193242 6 7 8 9 10 6 C 0.000000 7 H 3.708256 0.000000 8 H 2.826603 2.549703 0.000000 9 H 3.367888 2.407675 1.739903 0.000000 10 H 2.102750 3.529233 3.027247 2.351411 0.000000 11 H 2.152017 4.207996 2.490667 2.515026 1.745545 12 H 3.470729 2.478004 3.466800 4.289886 4.548171 13 H 2.292460 4.165846 3.741383 4.872672 4.256510 14 H 1.070000 4.698933 3.845788 4.280658 2.552813 15 C 1.646730 3.341975 3.573565 3.427411 1.790599 16 H 2.195162 4.028787 4.076847 3.588625 1.430019 17 C 2.625863 2.188575 3.325918 2.862312 2.196397 18 H 3.313076 2.555728 3.698885 2.700095 2.102513 19 C 3.675373 2.811110 4.560221 4.266858 3.654265 20 C 2.635411 4.205739 4.834922 4.872014 3.299197 21 O 3.138051 5.409984 5.724942 5.872599 4.028987 22 O 4.836102 2.988532 5.226509 4.788545 4.614046 23 O 3.678550 3.961735 5.280490 5.275458 4.197759 11 12 13 14 15 11 H 0.000000 12 H 4.977311 0.000000 13 H 4.222590 2.450668 0.000000 14 H 2.621208 4.276948 2.665162 0.000000 15 C 3.007162 3.489570 3.136694 1.979073 0.000000 16 H 2.891910 4.533736 4.068003 2.223479 1.070000 17 C 3.557493 3.037371 3.717461 3.292541 1.427333 18 H 3.676604 4.002353 4.730220 3.908602 2.067463 19 C 5.020580 2.933323 4.016707 4.175335 2.364577 20 C 4.431565 3.597685 3.120730 2.575275 1.542891 21 O 4.957924 4.552828 3.474654 2.633981 2.463142 22 O 6.001431 3.420259 5.027626 5.410403 3.563098 23 O 5.441002 3.212005 3.610378 3.873553 2.501244 16 17 18 19 20 16 H 0.000000 17 C 2.032310 0.000000 18 H 2.143123 1.070000 0.000000 19 C 3.050278 1.536496 2.161428 0.000000 20 C 2.165160 2.337289 3.086920 2.211632 0.000000 21 O 2.781219 3.538516 4.205763 3.421837 1.258400 22 O 4.156571 2.463416 2.756382 1.258400 3.424866 23 O 3.227223 2.479840 3.246484 1.429811 1.431827 21 22 23 21 O 0.000000 22 O 4.582954 0.000000 23 O 2.363468 2.367078 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 -2.134349 0.534943 -0.805384 2 6 0 -2.357878 -0.847671 -0.224097 3 6 0 -0.971872 -1.290578 0.249673 4 6 0 -0.516142 -0.591415 1.491026 5 6 0 -0.737832 0.704021 1.475120 6 6 0 -1.314296 1.336114 0.180617 7 1 0 -0.980906 -2.351100 0.391480 8 1 0 -3.040498 -0.862578 0.599741 9 1 0 -2.740564 -1.477108 -1.000152 10 1 0 -1.559029 0.431071 -1.701552 11 1 0 -3.061748 1.017093 -1.034214 12 1 0 -0.028880 -1.091879 2.301588 13 1 0 -0.534319 1.305852 2.336097 14 1 0 -0.998171 2.323790 -0.082939 15 6 0 -0.091933 0.678086 -0.705129 16 1 0 -0.250152 1.007011 -1.710950 17 6 0 0.011987 -0.745419 -0.715682 18 1 0 -0.155028 -1.133964 -1.698555 19 6 0 1.437440 -1.063972 -0.238789 20 6 0 1.287346 1.142074 -0.192473 21 8 0 1.634247 2.351494 -0.169332 22 8 0 1.932121 -2.220806 -0.263207 23 8 0 2.142941 0.081151 0.246308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857884 0.9825985 0.7148182 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 849.1487999725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.606485291 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0080 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.23535 -19.16389 -19.16035 -10.34630 -10.33841 Alpha occ. eigenvalues -- -10.22999 -10.22581 -10.22472 -10.21115 -10.20846 Alpha occ. eigenvalues -- -10.20310 -10.19951 -10.19395 -1.12009 -1.03863 Alpha occ. eigenvalues -- -1.01056 -0.93918 -0.80921 -0.80561 -0.78533 Alpha occ. eigenvalues -- -0.66964 -0.64766 -0.63677 -0.61680 -0.60256 Alpha occ. eigenvalues -- -0.56304 -0.52092 -0.50382 -0.48231 -0.47652 Alpha occ. eigenvalues -- -0.46549 -0.45245 -0.44184 -0.43093 -0.42419 Alpha occ. eigenvalues -- -0.41770 -0.41387 -0.40016 -0.38532 -0.36061 Alpha occ. eigenvalues -- -0.34361 -0.33563 -0.32290 -0.31153 -0.29641 Alpha occ. eigenvalues -- -0.27162 -0.26265 Alpha virt. eigenvalues -- -0.04341 -0.03502 0.00720 0.05755 0.08106 Alpha virt. eigenvalues -- 0.09809 0.11225 0.12951 0.13648 0.14614 Alpha virt. eigenvalues -- 0.14770 0.15723 0.16165 0.17942 0.18584 Alpha virt. eigenvalues -- 0.19075 0.20213 0.21824 0.23858 0.25107 Alpha virt. eigenvalues -- 0.26268 0.26533 0.29824 0.31610 0.34374 Alpha virt. eigenvalues -- 0.36537 0.38645 0.39108 0.46426 0.48439 Alpha virt. eigenvalues -- 0.50006 0.50965 0.53195 0.54999 0.56048 Alpha virt. eigenvalues -- 0.57246 0.57387 0.59103 0.60844 0.61860 Alpha virt. eigenvalues -- 0.62741 0.64059 0.65436 0.67077 0.68451 Alpha virt. eigenvalues -- 0.70259 0.71645 0.73003 0.73943 0.77463 Alpha virt. eigenvalues -- 0.78433 0.80116 0.81654 0.81813 0.82752 Alpha virt. eigenvalues -- 0.83218 0.84846 0.85572 0.86725 0.87743 Alpha virt. eigenvalues -- 0.88551 0.89886 0.93015 0.94619 0.95209 Alpha virt. eigenvalues -- 0.96470 0.97161 0.97838 0.99246 1.01961 Alpha virt. eigenvalues -- 1.03689 1.05633 1.07105 1.08381 1.10283 Alpha virt. eigenvalues -- 1.13280 1.17609 1.22976 1.26218 1.28771 Alpha virt. eigenvalues -- 1.31823 1.34458 1.38091 1.40101 1.40715 Alpha virt. eigenvalues -- 1.42798 1.46759 1.52116 1.53905 1.55579 Alpha virt. eigenvalues -- 1.61112 1.62392 1.65509 1.67857 1.70734 Alpha virt. eigenvalues -- 1.71125 1.72475 1.74035 1.75982 1.76717 Alpha virt. eigenvalues -- 1.78648 1.80152 1.80767 1.82658 1.84046 Alpha virt. eigenvalues -- 1.87096 1.89317 1.90275 1.92070 1.93772 Alpha virt. eigenvalues -- 1.95692 1.96404 1.97685 2.01051 2.01423 Alpha virt. eigenvalues -- 2.03309 2.08073 2.12454 2.13568 2.15924 Alpha virt. eigenvalues -- 2.17738 2.22053 2.22524 2.24607 2.28142 Alpha virt. eigenvalues -- 2.28912 2.31173 2.34601 2.38466 2.39989 Alpha virt. eigenvalues -- 2.42089 2.43561 2.45186 2.48491 2.50111 Alpha virt. eigenvalues -- 2.54538 2.56430 2.57977 2.58821 2.60683 Alpha virt. eigenvalues -- 2.64235 2.69021 2.69710 2.72291 2.73525 Alpha virt. eigenvalues -- 2.74159 2.75914 2.82639 2.85416 2.87768 Alpha virt. eigenvalues -- 2.93383 2.94636 2.99696 3.05789 3.16244 Alpha virt. eigenvalues -- 3.98069 4.09448 4.21799 4.22841 4.29300 Alpha virt. eigenvalues -- 4.40293 4.43952 4.47292 4.57836 4.62368 Alpha virt. eigenvalues -- 4.64634 4.73991 4.91011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150831 0.380736 -0.051291 -0.021556 -0.026497 0.329863 2 C 0.380736 5.020214 0.372100 -0.031508 -0.018137 -0.037601 3 C -0.051291 0.372100 5.008216 0.368740 -0.042412 -0.010075 4 C -0.021556 -0.031508 0.368740 5.040838 0.661948 -0.046037 5 C -0.026497 -0.018137 -0.042412 0.661948 4.931307 0.386467 6 C 0.329863 -0.037601 -0.010075 -0.046037 0.386467 5.057508 7 H 0.005963 -0.041088 0.375411 -0.037727 0.006627 0.000307 8 H -0.030402 0.377194 -0.042277 -0.001963 0.004383 -0.004572 9 H -0.037746 0.368897 -0.028546 0.004426 0.000717 0.005442 10 H 0.403001 -0.028694 -0.021216 0.002233 0.005113 -0.064749 11 H 0.359991 -0.026524 0.007162 0.000054 0.000310 -0.036309 12 H -0.000153 0.003082 -0.042590 0.373524 -0.042124 0.004777 13 H 0.002764 -0.000368 0.007119 -0.052473 0.374093 -0.040750 14 H -0.033615 0.004131 -0.000777 0.005098 -0.029137 0.368156 15 C -0.106563 -0.049052 -0.019536 -0.068514 -0.031990 0.293106 16 H -0.051767 0.003870 0.005770 0.004073 0.006366 -0.027037 17 C -0.023159 -0.053850 0.329882 -0.058213 -0.045640 -0.039663 18 H -0.001625 -0.003617 -0.033711 0.008840 0.001373 0.003169 19 C 0.000594 0.005141 -0.032056 -0.011434 -0.001984 0.002056 20 C 0.012288 0.000227 -0.004002 0.001811 -0.005118 -0.041165 21 O 0.000037 -0.000016 -0.000017 -0.000261 -0.002005 -0.006149 22 O -0.000001 0.000066 0.001941 -0.002911 0.000131 -0.000070 23 O -0.000360 -0.000138 -0.002567 0.002584 -0.005017 0.000768 7 8 9 10 11 12 1 C 0.005963 -0.030402 -0.037746 0.403001 0.359991 -0.000153 2 C -0.041088 0.377194 0.368897 -0.028694 -0.026524 0.003082 3 C 0.375411 -0.042277 -0.028546 -0.021216 0.007162 -0.042590 4 C -0.037727 -0.001963 0.004426 0.002233 0.000054 0.373524 5 C 0.006627 0.004383 0.000717 0.005113 0.000310 -0.042124 6 C 0.000307 -0.004572 0.005442 -0.064749 -0.036309 0.004777 7 H 0.572519 0.000085 -0.005178 -0.000254 -0.000135 -0.005666 8 H 0.000085 0.559739 -0.031907 0.005827 -0.005541 0.000386 9 H -0.005178 -0.031907 0.580820 -0.005352 -0.001244 -0.000104 10 H -0.000254 0.005827 -0.005352 0.662478 -0.045903 0.000020 11 H -0.000135 -0.005541 -0.001244 -0.045903 0.597855 0.000017 12 H -0.005666 0.000386 -0.000104 0.000020 0.000017 0.549854 13 H -0.000188 -0.000192 0.000013 -0.000196 -0.000026 -0.006871 14 H 0.000012 0.000039 -0.000150 0.002626 -0.003188 -0.000117 15 C 0.008152 0.001356 0.000118 -0.061038 0.009039 0.000348 16 H -0.000280 -0.000165 -0.000223 -0.011259 0.002617 0.000023 17 C -0.035542 0.006310 -0.003429 -0.000779 0.001631 0.002377 18 H -0.003795 -0.000068 0.003519 0.001242 -0.000278 -0.000288 19 C -0.002284 -0.000134 -0.000127 0.000055 -0.000003 0.004058 20 C -0.000038 0.000089 0.000005 0.007127 -0.000477 -0.000229 21 O 0.000002 0.000000 0.000000 -0.000197 0.000004 -0.000001 22 O 0.004145 0.000000 0.000004 0.000001 0.000000 -0.000003 23 O 0.000118 0.000000 0.000001 -0.000200 0.000003 -0.000352 13 14 15 16 17 18 1 C 0.002764 -0.033615 -0.106563 -0.051767 -0.023159 -0.001625 2 C -0.000368 0.004131 -0.049052 0.003870 -0.053850 -0.003617 3 C 0.007119 -0.000777 -0.019536 0.005770 0.329882 -0.033711 4 C -0.052473 0.005098 -0.068514 0.004073 -0.058213 0.008840 5 C 0.374093 -0.029137 -0.031990 0.006366 -0.045640 0.001373 6 C -0.040750 0.368156 0.293106 -0.027037 -0.039663 0.003169 7 H -0.000188 0.000012 0.008152 -0.000280 -0.035542 -0.003795 8 H -0.000192 0.000039 0.001356 -0.000165 0.006310 -0.000068 9 H 0.000013 -0.000150 0.000118 -0.000223 -0.003429 0.003519 10 H -0.000196 0.002626 -0.061038 -0.011259 -0.000779 0.001242 11 H -0.000026 -0.003188 0.009039 0.002617 0.001631 -0.000278 12 H -0.006871 -0.000117 0.000348 0.000023 0.002377 -0.000288 13 H 0.567534 -0.003343 0.002141 -0.000234 0.000309 0.000031 14 H -0.003343 0.535237 -0.049567 -0.003703 0.008257 -0.000295 15 C 0.002141 -0.049567 5.827591 0.377594 0.189046 -0.043747 16 H -0.000234 -0.003703 0.377594 0.562498 -0.050417 -0.009140 17 C 0.000309 0.008257 0.189046 -0.050417 5.474948 0.359588 18 H 0.000031 -0.000295 -0.043747 -0.009140 0.359588 0.547295 19 C -0.000085 0.000030 -0.053950 0.002981 0.311490 -0.021713 20 C 0.001196 -0.002874 0.253024 -0.018874 -0.056167 0.004648 21 O -0.000277 0.014093 -0.070921 -0.000904 0.004688 -0.000083 22 O 0.000001 0.000001 0.005607 -0.000064 -0.071961 -0.001139 23 O -0.000111 0.000346 -0.074295 0.001341 -0.074091 0.001388 19 20 21 22 23 1 C 0.000594 0.012288 0.000037 -0.000001 -0.000360 2 C 0.005141 0.000227 -0.000016 0.000066 -0.000138 3 C -0.032056 -0.004002 -0.000017 0.001941 -0.002567 4 C -0.011434 0.001811 -0.000261 -0.002911 0.002584 5 C -0.001984 -0.005118 -0.002005 0.000131 -0.005017 6 C 0.002056 -0.041165 -0.006149 -0.000070 0.000768 7 H -0.002284 -0.000038 0.000002 0.004145 0.000118 8 H -0.000134 0.000089 0.000000 0.000000 0.000000 9 H -0.000127 0.000005 0.000000 0.000004 0.000001 10 H 0.000055 0.007127 -0.000197 0.000001 -0.000200 11 H -0.000003 -0.000477 0.000004 0.000000 0.000003 12 H 0.004058 -0.000229 -0.000001 -0.000003 -0.000352 13 H -0.000085 0.001196 -0.000277 0.000001 -0.000111 14 H 0.000030 -0.002874 0.014093 0.000001 0.000346 15 C -0.053950 0.253024 -0.070921 0.005607 -0.074295 16 H 0.002981 -0.018874 -0.000904 -0.000064 0.001341 17 C 0.311490 -0.056167 0.004688 -0.071961 -0.074091 18 H -0.021713 0.004648 -0.000083 -0.001139 0.001388 19 C 4.456095 -0.021803 -0.000592 0.543532 0.184435 20 C -0.021803 4.531520 0.539714 -0.000878 0.176301 21 O -0.000592 0.539714 8.044862 -0.000021 -0.050020 22 O 0.543532 -0.000878 -0.000021 8.043515 -0.050801 23 O 0.184435 0.176301 -0.050020 -0.050801 8.329766 Mulliken charges: 1 1 C -0.261332 2 C -0.245065 3 C -0.145270 4 C -0.141570 5 C -0.128775 6 C -0.097442 7 H 0.158836 8 H 0.161811 9 H 0.150044 10 H 0.150113 11 H 0.140946 12 H 0.160032 13 H 0.149911 14 H 0.188740 15 C -0.337947 16 H 0.206934 17 C -0.175613 18 H 0.188406 19 C 0.635697 20 C 0.623676 21 O -0.471937 22 O -0.471095 23 O -0.439099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029727 2 C 0.066789 3 C 0.013567 4 C 0.018462 5 C 0.021136 6 C 0.091298 15 C -0.131013 17 C 0.012793 19 C 0.635697 20 C 0.623676 21 O -0.471937 22 O -0.471095 23 O -0.439099 Electronic spatial extent (au): = 1748.6213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7371 Y= -0.3968 Z= -0.8855 Tot= 4.8355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6213 YY= -84.6589 ZZ= -69.0026 XY= 0.8054 XZ= 0.8689 YZ= -0.5262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8604 YY= -5.8980 ZZ= 9.7584 XY= 0.8054 XZ= 0.8689 YZ= -0.5262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7481 YYY= -3.3598 ZZZ= -0.6990 XYY= -24.0882 XXY= 0.3595 XXZ= -4.2620 XZZ= 8.3256 YZZ= 0.1090 YYZ= 4.4524 XYZ= -1.0946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1122.6095 YYYY= -836.7494 ZZZZ= -336.6091 XXXY= 12.4816 XXXZ= -0.8605 YYYX= 1.5612 YYYZ= -2.8283 ZZZX= 5.1829 ZZZY= 3.3096 XXYY= -356.1613 XXZZ= -241.5943 YYZZ= -176.9942 XXYZ= -2.4091 YYXZ= 7.8408 ZZXY= -0.5922 N-N= 8.491487999725D+02 E-N=-3.125489318494D+03 KE= 6.077514033881D+02 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 -0.052592882 -0.001336032 0.066344007 2 6 0.009906646 0.011116857 -0.009636369 3 6 0.004733083 -0.024411527 0.028753584 4 6 -0.018808378 -0.016276028 0.022196231 5 6 -0.027310632 0.035049357 0.031700283 6 6 0.059185464 -0.047285765 -0.077551963 7 1 0.004636550 -0.016723404 -0.009840789 8 1 -0.002763553 0.000985181 0.017315479 9 1 -0.010922694 -0.013720951 -0.007631884 10 1 -0.037921071 -0.000393724 0.003162649 11 1 -0.019310096 0.006371390 0.007872196 12 1 0.006341131 -0.008031758 0.004869201 13 1 0.008465527 0.012123160 0.002120865 14 1 -0.006575788 0.022670075 0.024896398 15 6 0.075441458 0.070124914 -0.027102621 16 1 0.016590642 0.023600371 -0.019375569 17 6 0.021854655 -0.048117203 -0.030830442 18 1 -0.006148380 -0.010828796 -0.017251867 19 6 0.028216627 -0.083709470 -0.036202355 20 6 0.031447803 0.091167072 -0.004640943 21 8 -0.015484799 -0.084354967 0.003539792 22 8 -0.011889729 0.082919627 0.030050000 23 8 -0.057091583 -0.000938380 -0.002755881 ------------------------------------------------------------------- Cartesian Forces: Max 0.091167072 RMS 0.034690436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088428282 RMS 0.019551442 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 --- 0.00473 0.00520 0.00810 0.00819 0.01078 Eigenvalues --- 0.01117 0.01559 0.01892 0.02118 0.02491 Eigenvalues --- 0.03193 0.03428 0.04105 0.04375 0.04868 Eigenvalues --- 0.05136 0.05327 0.05574 0.05785 0.05928 Eigenvalues --- 0.06089 0.06736 0.06975 0.07169 0.07570 Eigenvalues --- 0.07700 0.08548 0.09174 0.10886 0.11969 Eigenvalues --- 0.14338 0.15641 0.15995 0.16000 0.18247 Eigenvalues --- 0.19394 0.22815 0.24999 0.24999 0.25368 Eigenvalues --- 0.26132 0.27013 0.27544 0.28467 0.29307 Eigenvalues --- 0.30575 0.31358 0.34740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39210 0.39540 Eigenvalues --- 0.56609 0.80209 0.80209 RFO step: Lambda=-1.56309957D-01 EMin= 4.73419129D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.06522345 RMS(Int)= 0.00198424 Iteration 2 RMS(Cart)= 0.00213080 RMS(Int)= 0.00069293 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00069292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86559 0.01544 0.00000 0.01227 0.01215 2.87773 R2 2.85753 0.05995 0.00000 0.07814 0.07852 2.93605 R3 2.02201 -0.00158 0.00000 -0.00185 -0.00185 2.02015 R4 2.02201 0.02136 0.00000 0.02503 0.02503 2.04703 R5 2.89174 0.03727 0.00000 0.04955 0.04850 2.94024 R6 2.02201 0.01728 0.00000 0.02025 0.02025 2.04225 R7 2.02201 0.01832 0.00000 0.02147 0.02147 2.04347 R8 2.82669 0.00559 0.00000 0.01026 0.01039 2.83708 R9 2.02201 0.01659 0.00000 0.01944 0.01944 2.04145 R10 2.80106 0.06092 0.00000 0.08618 0.08584 2.88690 R11 2.48379 0.02285 0.00000 0.01924 0.01956 2.50335 R12 2.02201 0.01087 0.00000 0.01274 0.01274 2.03475 R13 2.93218 -0.01171 0.00000 -0.01842 -0.01831 2.91387 R14 2.02201 0.01235 0.00000 0.01447 0.01447 2.03648 R15 2.02201 0.01348 0.00000 0.01580 0.01580 2.03780 R16 3.11187 0.05674 0.00000 0.08742 0.08788 3.19975 R17 2.02201 0.01206 0.00000 0.01413 0.01413 2.03614 R18 2.69727 0.07979 0.00000 0.09505 0.09483 2.79210 R19 2.91564 -0.01123 0.00000 -0.01559 -0.01578 2.89987 R20 2.02201 0.01880 0.00000 0.02203 0.02203 2.04403 R21 2.90356 -0.00857 0.00000 -0.00912 -0.00911 2.89444 R22 2.37803 -0.08843 0.00000 -0.05715 -0.05715 2.32088 R23 2.70195 -0.01682 0.00000 -0.02129 -0.02096 2.68099 R24 2.37803 -0.08511 0.00000 -0.05500 -0.05500 2.32303 R25 2.70576 -0.01493 0.00000 -0.02089 -0.02069 2.68507 A1 1.88922 -0.01718 0.00000 -0.02813 -0.02847 1.86074 A2 1.88789 -0.00986 0.00000 -0.02945 -0.02834 1.85954 A3 1.94450 0.01122 0.00000 0.02261 0.02239 1.96690 A4 1.88175 0.01507 0.00000 0.03364 0.03304 1.91478 A5 1.95061 0.01181 0.00000 0.02800 0.02819 1.97880 A6 1.90779 -0.01154 0.00000 -0.02790 -0.02835 1.87944 A7 1.82251 0.02030 0.00000 0.03780 0.03724 1.85975 A8 1.98437 -0.00019 0.00000 -0.00267 -0.00244 1.98194 A9 1.88710 -0.01044 0.00000 -0.01428 -0.01431 1.87278 A10 1.91285 -0.01672 0.00000 -0.03498 -0.03485 1.87800 A11 1.95868 0.00390 0.00000 0.01215 0.01238 1.97106 A12 1.89871 0.00373 0.00000 0.00351 0.00341 1.90211 A13 1.97970 -0.02132 0.00000 -0.04977 -0.04999 1.92971 A14 1.89680 0.00175 0.00000 0.00054 0.00036 1.89716 A15 1.86827 0.02376 0.00000 0.05832 0.05798 1.92625 A16 1.93463 0.00542 0.00000 0.00702 0.00673 1.94136 A17 1.73792 -0.00231 0.00000 0.00123 0.00227 1.74019 A18 2.04480 -0.00877 0.00000 -0.01977 -0.01996 2.02484 A19 1.98149 0.00272 0.00000 0.00244 0.00164 1.98314 A20 2.15171 -0.00317 0.00000 -0.00477 -0.00446 2.14725 A21 2.14953 0.00034 0.00000 0.00183 0.00215 2.15168 A22 2.06492 0.00724 0.00000 0.00318 0.00228 2.06720 A23 2.10894 0.00260 0.00000 0.01064 0.01110 2.12004 A24 2.10928 -0.00986 0.00000 -0.01381 -0.01336 2.09592 A25 2.12898 -0.00205 0.00000 -0.00224 -0.00670 2.12228 A26 2.08137 0.01317 0.00000 0.03089 0.02766 2.10903 A27 1.41022 0.04784 0.00000 0.12066 0.12128 1.53150 A28 2.06208 -0.00499 0.00000 -0.00893 -0.01028 2.05180 A29 1.58098 -0.00039 0.00000 0.00522 0.00534 1.58632 A30 1.58785 -0.00901 0.00000 -0.00188 -0.00363 1.58422 A31 1.84733 0.00478 0.00000 0.01398 0.01415 1.86147 A32 2.04491 -0.02449 0.00000 -0.05263 -0.05205 1.99286 A33 1.94410 0.01911 0.00000 0.03292 0.03324 1.97733 A34 1.88641 0.00996 0.00000 0.02357 0.02382 1.91023 A35 1.93059 -0.01297 0.00000 -0.03161 -0.03175 1.89884 A36 1.81037 0.00274 0.00000 0.01161 0.01134 1.82171 A37 1.88984 -0.00549 0.00000 0.00199 0.00181 1.89166 A38 1.94023 0.00063 0.00000 0.00337 0.00334 1.94357 A39 1.91494 0.01217 0.00000 0.01281 0.01313 1.92808 A40 1.93647 0.00795 0.00000 0.01287 0.01285 1.94932 A41 1.84629 -0.00957 0.00000 -0.01644 -0.01668 1.82961 A42 1.93331 -0.00599 0.00000 -0.01498 -0.01495 1.91836 A43 2.15228 0.01970 0.00000 0.02803 0.02799 2.18027 A44 1.97907 -0.01600 0.00000 -0.02035 -0.02029 1.95878 A45 2.15181 -0.00369 0.00000 -0.00765 -0.00768 2.14413 A46 2.14310 0.02426 0.00000 0.03688 0.03699 2.18009 A47 1.99675 -0.02257 0.00000 -0.03421 -0.03445 1.96230 A48 2.14332 -0.00169 0.00000 -0.00268 -0.00257 2.14075 A49 1.76666 0.04680 0.00000 0.06320 0.06369 1.83035 D1 -0.83448 0.01757 0.00000 0.05655 0.05641 -0.77807 D2 1.24966 0.01025 0.00000 0.03697 0.03663 1.28628 D3 -2.92322 0.00748 0.00000 0.02959 0.02939 -2.89383 D4 1.19999 0.02097 0.00000 0.06558 0.06596 1.26595 D5 -2.99906 0.01365 0.00000 0.04600 0.04618 -2.95288 D6 -0.88875 0.01087 0.00000 0.03862 0.03894 -0.84981 D7 -2.98593 0.00720 0.00000 0.02591 0.02619 -2.95974 D8 -0.90179 -0.00012 0.00000 0.00633 0.00641 -0.89539 D9 1.20852 -0.00290 0.00000 -0.00105 -0.00084 1.20768 D10 0.09051 -0.04185 0.00000 -0.12965 -0.12907 -0.03856 D11 3.07203 0.00308 0.00000 0.01519 0.01724 3.08927 D12 1.57221 -0.01119 0.00000 -0.04552 -0.04592 1.52629 D13 -1.94793 -0.02922 0.00000 -0.09805 -0.09766 -2.04559 D14 1.03359 0.01572 0.00000 0.04679 0.04865 1.08224 D15 -0.46623 0.00145 0.00000 -0.01392 -0.01451 -0.48074 D16 2.23826 -0.03188 0.00000 -0.10231 -0.10244 2.13582 D17 -1.06340 0.01305 0.00000 0.04253 0.04387 -1.01953 D18 -2.56323 -0.00121 0.00000 -0.01818 -0.01928 -2.58251 D19 1.28328 0.00912 0.00000 0.02821 0.02686 1.31014 D20 -2.83968 0.00259 0.00000 0.00303 0.00232 -2.83736 D21 -0.61584 0.00856 0.00000 0.01743 0.01747 -0.59837 D22 -0.84853 0.00634 0.00000 0.02783 0.02723 -0.82130 D23 1.31170 -0.00018 0.00000 0.00265 0.00269 1.31439 D24 -2.74766 0.00578 0.00000 0.01705 0.01785 -2.72981 D25 -2.96007 0.01058 0.00000 0.03950 0.03885 -2.92122 D26 -0.79985 0.00405 0.00000 0.01433 0.01431 -0.78554 D27 1.42398 0.01002 0.00000 0.02872 0.02947 1.45345 D28 -0.77582 -0.01305 0.00000 -0.04962 -0.04982 -0.82564 D29 2.39723 -0.00954 0.00000 -0.03226 -0.03188 2.36535 D30 -2.91526 -0.00392 0.00000 -0.01937 -0.01998 -2.93524 D31 0.25780 -0.00041 0.00000 -0.00202 -0.00204 0.25575 D32 1.20328 0.00513 0.00000 -0.00027 -0.00112 1.20216 D33 -1.90685 0.00864 0.00000 0.01708 0.01682 -1.89003 D34 1.05945 -0.00750 0.00000 -0.01436 -0.01415 1.04530 D35 -1.07200 -0.01416 0.00000 -0.03384 -0.03360 -1.10560 D36 3.06668 -0.01542 0.00000 -0.02599 -0.02601 3.04067 D37 -1.00456 0.00860 0.00000 0.01931 0.01944 -0.98512 D38 -3.13601 0.00195 0.00000 -0.00017 -0.00001 -3.13601 D39 1.00267 0.00069 0.00000 0.00768 0.00759 1.01026 D40 -3.08991 0.00780 0.00000 0.01944 0.01927 -3.07064 D41 1.06183 0.00115 0.00000 -0.00003 -0.00018 1.06165 D42 -1.08268 -0.00011 0.00000 0.00781 0.00741 -1.07527 D43 -0.08165 0.00665 0.00000 0.01657 0.01704 -0.06461 D44 3.05032 0.00380 0.00000 0.01838 0.01932 3.06964 D45 3.02853 0.00307 0.00000 -0.00089 -0.00109 3.02744 D46 -0.12269 0.00023 0.00000 0.00091 0.00120 -0.12149 D47 0.44502 0.02947 0.00000 0.09441 0.09477 0.53980 D48 -2.53819 -0.01658 0.00000 -0.05239 -0.05027 -2.58847 D49 -0.94260 -0.02712 0.00000 -0.05194 -0.05182 -0.99441 D50 -2.68694 0.03225 0.00000 0.09247 0.09238 -2.59456 D51 0.61303 -0.01380 0.00000 -0.05434 -0.05267 0.56036 D52 2.20862 -0.02434 0.00000 -0.05388 -0.05421 2.15441 D53 1.03279 0.01627 0.00000 0.04791 0.04753 1.08032 D54 -1.07120 0.01527 0.00000 0.04013 0.03937 -1.03183 D55 3.13206 0.01419 0.00000 0.03667 0.03681 -3.11431 D56 -3.11518 0.00993 0.00000 0.03375 0.03443 -3.08075 D57 1.06401 0.00893 0.00000 0.02597 0.02627 1.09029 D58 -1.01591 0.00785 0.00000 0.02250 0.02371 -0.99220 D59 -1.05279 0.00475 0.00000 0.02490 0.02418 -1.02861 D60 3.12640 0.00375 0.00000 0.01712 0.01603 -3.14076 D61 1.04647 0.00267 0.00000 0.01366 0.01347 1.05994 D62 -0.11472 -0.00705 0.00000 -0.02019 -0.02013 -0.13485 D63 2.01902 -0.00487 0.00000 -0.00655 -0.00645 2.01257 D64 -2.16648 -0.01352 0.00000 -0.02750 -0.02758 -2.19406 D65 -2.19803 -0.00473 0.00000 -0.02173 -0.02171 -2.21974 D66 -0.06429 -0.00255 0.00000 -0.00809 -0.00803 -0.07232 D67 2.03340 -0.01120 0.00000 -0.02904 -0.02916 2.00424 D68 2.03521 0.00430 0.00000 -0.00186 -0.00176 2.03345 D69 -2.11424 0.00648 0.00000 0.01178 0.01192 -2.10232 D70 -0.01655 -0.00217 0.00000 -0.00917 -0.00921 -0.02576 D71 -1.05392 -0.00890 0.00000 -0.01782 -0.01755 -1.07148 D72 2.09462 -0.00840 0.00000 -0.01462 -0.01438 2.08024 D73 0.99555 0.00077 0.00000 0.00009 0.00002 0.99557 D74 -2.13909 0.00127 0.00000 0.00329 0.00320 -2.13590 D75 3.01446 0.00792 0.00000 0.01936 0.01902 3.03348 D76 -0.12018 0.00842 0.00000 0.02256 0.02219 -0.09799 D77 1.24757 0.00256 0.00000 -0.00197 -0.00175 1.24582 D78 -1.88516 0.00120 0.00000 -0.00522 -0.00499 -1.89016 D79 -3.00077 -0.00303 0.00000 -0.00220 -0.00231 -3.00308 D80 0.14968 -0.00439 0.00000 -0.00546 -0.00556 0.14412 D81 -0.90102 -0.00254 0.00000 -0.00491 -0.00478 -0.90579 D82 2.24943 -0.00391 0.00000 -0.00816 -0.00802 2.24141 D83 -0.21062 0.00236 0.00000 0.00901 0.00917 -0.20145 D84 2.93982 0.00085 0.00000 0.00556 0.00580 2.94562 D85 0.20191 -0.00504 0.00000 -0.01774 -0.01776 0.18415 D86 -2.93273 -0.00465 0.00000 -0.01472 -0.01486 -2.94758 Item Value Threshold Converged? Maximum Force 0.088428 0.000450 NO RMS Force 0.019551 0.000300 NO Maximum Displacement 0.381436 0.001800 NO RMS Displacement 0.065274 0.001200 NO Predicted change in Energy=-8.253695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215698 0.713636 -0.314433 2 6 0 -1.101164 -0.742215 0.117303 3 6 0 0.279518 -1.248153 -0.391209 4 6 0 1.387954 -0.702047 0.461487 5 6 0 1.290558 0.599278 0.689380 6 6 0 0.150060 1.381015 0.006910 7 1 0 0.276516 -2.328414 -0.384266 8 1 0 -1.124392 -0.877949 1.189207 9 1 0 -1.933174 -1.274591 -0.322784 10 1 0 -1.373374 0.706096 -1.371733 11 1 0 -2.058782 1.219359 0.140394 12 1 0 2.208896 -1.303642 0.812928 13 1 0 1.981742 1.109808 1.339745 14 1 0 0.337060 2.410621 -0.253476 15 6 0 0.680815 0.874843 -1.519241 16 1 0 0.047387 1.360305 -2.243158 17 6 0 0.630056 -0.587625 -1.723364 18 1 0 -0.076832 -0.859125 -2.495748 19 6 0 2.048224 -0.972588 -2.155364 20 6 0 2.140381 1.249581 -1.809173 21 8 0 2.575943 2.398194 -1.855401 22 8 0 2.384074 -2.084367 -2.554772 23 8 0 2.957648 0.109925 -2.037551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522832 0.000000 3 C 2.467829 1.555906 0.000000 4 C 3.063529 2.513123 1.501317 0.000000 5 C 2.702228 2.801288 2.367040 1.324714 0.000000 6 C 1.553689 2.466953 2.662289 2.465394 1.541952 7 H 3.389048 2.160000 1.080287 2.143750 3.279082 8 H 2.191441 1.080713 2.146096 2.621526 2.874719 9 H 2.113738 1.081360 2.213908 3.460170 3.863717 10 H 1.069019 2.094978 2.740907 3.601180 3.369887 11 H 1.083243 2.182965 3.440766 3.959153 3.450213 12 H 4.131367 3.428643 2.274978 1.076742 2.116533 13 H 3.621723 3.798508 3.384338 2.099223 1.077659 14 H 2.300985 3.485161 3.661818 3.362180 2.253686 15 C 2.252623 2.910087 2.437336 2.628671 2.307755 16 H 2.394482 3.363263 3.207438 3.655889 3.274816 17 C 2.661798 2.531615 1.527681 2.315400 2.768815 18 H 2.920398 2.809085 2.169657 3.303863 3.760550 19 C 4.109205 3.890596 2.513265 2.712390 3.337273 20 C 3.712782 4.264526 3.422296 3.087215 2.718062 21 O 4.425930 5.222532 4.551183 4.048553 3.371086 22 O 5.079989 4.592194 3.131998 3.464229 4.349971 23 O 4.555262 4.673702 3.424499 3.060789 3.233390 6 7 8 9 10 6 C 0.000000 7 H 3.732140 0.000000 8 H 2.850434 2.557774 0.000000 9 H 3.391284 2.448888 1.759991 0.000000 10 H 2.162643 3.592420 3.021524 2.310150 0.000000 11 H 2.218769 4.279670 2.524241 2.539704 1.737743 12 H 3.477909 2.493496 3.381362 4.295047 4.652360 13 H 2.281460 4.207300 3.690787 4.876056 4.332655 14 H 1.078359 4.741226 3.877096 4.328921 2.661107 15 C 1.693236 3.422350 3.696856 3.589501 2.066381 16 H 2.252505 4.136983 4.261922 3.814857 1.790512 17 C 2.664543 2.224526 3.412542 3.000615 2.410621 18 H 3.366453 2.596540 3.831009 2.887974 2.322574 19 C 3.717244 2.848509 4.610922 4.393300 3.890938 20 C 2.697556 4.278598 4.916850 5.017435 3.582347 21 O 3.223005 5.458243 5.804759 6.014183 4.323683 22 O 4.854060 3.035203 5.270878 4.927082 4.827492 23 O 3.698383 3.983380 5.296311 5.364462 4.422272 11 12 13 14 15 11 H 0.000000 12 H 5.003091 0.000000 13 H 4.216192 2.480701 0.000000 14 H 2.704497 4.293802 2.633523 0.000000 15 C 3.221564 3.538339 3.149828 2.019640 0.000000 16 H 3.183887 4.594388 4.079421 2.268460 1.077479 17 C 3.737464 3.072164 3.753794 3.351999 1.477516 18 H 3.898393 4.045922 4.777596 3.986268 2.129375 19 C 5.190630 2.991015 4.068978 4.241623 2.384840 20 C 4.629763 3.660472 3.156008 2.649561 1.534543 21 O 5.182039 4.578023 3.495993 2.752983 2.454610 22 O 6.157718 3.461448 5.052908 5.448958 3.567959 23 O 5.580221 3.268644 3.654899 3.917092 2.457175 16 17 18 19 20 16 H 0.000000 17 C 2.098600 0.000000 18 H 2.237208 1.081656 0.000000 19 C 3.074646 1.531673 2.155133 0.000000 20 C 2.140381 2.379868 3.135930 2.250862 0.000000 21 O 2.760645 3.566374 4.249397 3.425002 1.229293 22 O 4.174083 2.451133 2.749683 1.228158 3.424983 23 O 3.174168 2.450097 3.218240 1.418720 1.420879 21 22 23 21 O 0.000000 22 O 4.540846 0.000000 23 O 2.327027 2.326246 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 -2.256277 0.567692 -0.804124 2 6 0 -2.424676 -0.821952 -0.204500 3 6 0 -1.006455 -1.292567 0.229105 4 6 0 -0.577405 -0.587558 1.483231 5 6 0 -0.773244 0.722165 1.449492 6 6 0 -1.311286 1.350983 0.148449 7 1 0 -1.024696 -2.363590 0.369093 8 1 0 -3.057233 -0.840593 0.671551 9 1 0 -2.862235 -1.450706 -0.967749 10 1 0 -1.782131 0.434411 -1.752925 11 1 0 -3.202530 1.066082 -0.976258 12 1 0 -0.110718 -1.094090 2.310880 13 1 0 -0.571589 1.343421 2.306654 14 1 0 -0.997850 2.355577 -0.086938 15 6 0 -0.009760 0.715065 -0.728298 16 1 0 -0.111118 1.077391 -1.737956 17 6 0 0.049124 -0.761239 -0.739014 18 1 0 -0.093143 -1.159742 -1.734471 19 6 0 1.455756 -1.101103 -0.237115 20 6 0 1.358049 1.146986 -0.182984 21 8 0 1.754559 2.308761 -0.118036 22 8 0 1.947344 -2.226572 -0.231458 23 8 0 2.146883 0.042936 0.238577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881837 0.9383564 0.6896779 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.3474635914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.09D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000512 0.003489 0.007692 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674702937 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0088 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 -0.007834065 0.004409168 0.051782680 2 6 0.007895279 0.004838773 -0.012854745 3 6 0.003922394 -0.010102316 0.016721984 4 6 -0.015152873 -0.008514954 0.017426412 5 6 -0.022806787 0.024919804 0.030865286 6 6 0.045729917 -0.043304645 -0.085543344 7 1 0.003829774 -0.008803609 -0.008963209 8 1 -0.002595001 0.001179771 0.009211065 9 1 -0.004479662 -0.011003146 -0.003421614 10 1 -0.012717699 0.006392973 -0.010058801 11 1 -0.007094910 0.002286557 0.007216848 12 1 0.002964302 -0.004643323 0.003574415 13 1 0.005428518 0.007450419 -0.000263325 14 1 -0.009415615 0.015951683 0.025538152 15 6 0.029427359 0.031112113 -0.009197778 16 1 0.001819824 0.013323857 -0.008634028 17 6 0.005479891 -0.020012900 -0.011366220 18 1 -0.002358671 -0.006129795 -0.009228417 19 6 0.016175906 -0.047572938 -0.018932759 20 6 0.015921438 0.049296828 0.000898315 21 8 -0.009570943 -0.048878531 0.002139232 22 8 -0.005701943 0.047002819 0.016864067 23 8 -0.038866428 0.000801391 -0.003774219 ------------------------------------------------------------------- Cartesian Forces: Max 0.085543344 RMS 0.022300328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049592392 RMS 0.009908957 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= -6.82D-02 DEPred=-8.25D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3462D+00 Trust test= 8.27D-01 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00510 0.00807 0.00834 0.01105 Eigenvalues --- 0.01139 0.01611 0.01911 0.02147 0.02679 Eigenvalues --- 0.03194 0.03553 0.04159 0.04329 0.04863 Eigenvalues --- 0.05226 0.05384 0.05647 0.05891 0.06095 Eigenvalues --- 0.06372 0.06677 0.07149 0.07342 0.07516 Eigenvalues --- 0.07803 0.08514 0.09193 0.10879 0.13447 Eigenvalues --- 0.14323 0.15635 0.15992 0.16011 0.18342 Eigenvalues --- 0.21204 0.23268 0.24201 0.25000 0.25380 Eigenvalues --- 0.26066 0.26961 0.27544 0.28424 0.30024 Eigenvalues --- 0.30691 0.33029 0.35588 0.36854 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38602 0.39624 0.44528 Eigenvalues --- 0.55807 0.72677 0.80214 RFO step: Lambda=-8.69578481D-02 EMin= 4.61488319D-03 Quartic linear search produced a step of 1.48446. Iteration 1 RMS(Cart)= 0.09624719 RMS(Int)= 0.02563139 Iteration 2 RMS(Cart)= 0.03016277 RMS(Int)= 0.00754546 Iteration 3 RMS(Cart)= 0.00082983 RMS(Int)= 0.00751883 Iteration 4 RMS(Cart)= 0.00000431 RMS(Int)= 0.00751883 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00751883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87773 0.00769 0.01803 0.01138 0.02787 2.90561 R2 2.93605 0.01007 0.11656 -0.09888 0.02076 2.95681 R3 2.02015 0.01178 -0.00275 0.06166 0.05891 2.07906 R4 2.04703 0.00962 0.03715 -0.00220 0.03495 2.08199 R5 2.94024 0.00587 0.07200 -0.06117 0.00675 2.94698 R6 2.04225 0.00904 0.03005 0.00444 0.03449 2.07674 R7 2.04347 0.01026 0.03187 0.00799 0.03985 2.08333 R8 2.83708 0.00625 0.01542 0.02829 0.04141 2.87849 R9 2.04145 0.00874 0.02886 0.00451 0.03337 2.07482 R10 2.88690 0.02679 0.12742 0.00261 0.12657 3.01347 R11 2.50335 0.01567 0.02903 0.01255 0.04627 2.54962 R12 2.03475 0.00602 0.01891 0.00441 0.02333 2.05807 R13 2.91387 -0.00942 -0.02718 -0.03673 -0.05775 2.85612 R14 2.03648 0.00685 0.02149 0.00508 0.02656 2.06304 R15 2.03780 0.00743 0.02345 0.00531 0.02876 2.06656 R16 3.19975 0.01473 0.13046 -0.09555 0.03618 3.23594 R17 2.03614 0.01073 0.02098 0.02486 0.04584 2.08198 R18 2.79210 0.03915 0.14078 0.00268 0.13816 2.93027 R19 2.89987 -0.01161 -0.02342 -0.03932 -0.06402 2.83584 R20 2.04403 0.00967 0.03270 0.00399 0.03669 2.08072 R21 2.89444 -0.00632 -0.01353 -0.01289 -0.02619 2.86825 R22 2.32088 -0.04959 -0.08483 -0.01063 -0.09547 2.22542 R23 2.68099 -0.01501 -0.03111 -0.03396 -0.06289 2.61811 R24 2.32303 -0.04914 -0.08165 -0.01382 -0.09547 2.22756 R25 2.68507 -0.01371 -0.03071 -0.03268 -0.06201 2.62306 A1 1.86074 -0.00189 -0.04227 0.04630 -0.00403 1.85671 A2 1.85954 -0.00014 -0.04207 0.04319 0.00643 1.86598 A3 1.96690 0.00145 0.03324 -0.02403 0.00858 1.97548 A4 1.91478 -0.00037 0.04904 -0.08157 -0.03241 1.88237 A5 1.97880 0.00367 0.04185 0.00550 0.05072 2.02952 A6 1.87944 -0.00292 -0.04208 0.00986 -0.03351 1.84593 A7 1.85975 0.00715 0.05528 -0.00437 0.04284 1.90259 A8 1.98194 -0.00319 -0.00362 -0.03962 -0.04298 1.93895 A9 1.87278 0.00099 -0.02125 0.06712 0.04904 1.92182 A10 1.87800 -0.00431 -0.05173 0.00211 -0.04811 1.82989 A11 1.97106 -0.00138 0.01838 -0.01458 0.00395 1.97501 A12 1.90211 0.00075 0.00506 -0.01223 -0.00795 1.89416 A13 1.92971 -0.01304 -0.07421 -0.06320 -0.14661 1.78309 A14 1.89716 0.00462 0.00054 0.03075 0.03125 1.92840 A15 1.92625 0.00170 0.08607 -0.06124 0.03092 1.95717 A16 1.94136 0.00185 0.01000 0.00052 0.01440 1.95576 A17 1.74019 0.00948 0.00337 0.13126 0.13852 1.87871 A18 2.02484 -0.00543 -0.02962 -0.03852 -0.07117 1.95367 A19 1.98314 0.00145 0.00244 0.01047 0.00219 1.98532 A20 2.14725 -0.00165 -0.00662 -0.00781 -0.01010 2.13716 A21 2.15168 0.00000 0.00318 -0.00470 0.00223 2.15391 A22 2.06720 0.00019 0.00338 -0.03436 -0.03363 2.03357 A23 2.12004 0.00382 0.01648 0.02990 0.04712 2.16716 A24 2.09592 -0.00400 -0.01983 0.00475 -0.01433 2.08159 A25 2.12228 -0.00339 -0.00994 -0.03087 -0.09466 2.02762 A26 2.10903 0.00331 0.04106 -0.00680 -0.01176 2.09727 A27 1.53150 0.01242 0.18004 -0.00838 0.18007 1.71157 A28 2.05180 0.00044 -0.01527 0.04146 -0.01601 2.03579 A29 1.58632 0.01382 0.00793 0.17413 0.19050 1.77683 A30 1.58422 0.00021 -0.00539 0.11920 0.10645 1.69067 A31 1.86147 0.00102 0.02100 -0.00687 0.01754 1.87902 A32 1.99286 -0.01013 -0.07726 -0.02248 -0.09806 1.89480 A33 1.97733 0.00688 0.04934 -0.01763 0.03266 2.01000 A34 1.91023 0.00682 0.03536 0.04554 0.08098 1.99120 A35 1.89884 -0.00504 -0.04714 -0.00267 -0.05110 1.84774 A36 1.82171 0.00062 0.01683 0.00739 0.02279 1.84450 A37 1.89166 -0.00245 0.00269 0.01893 0.01777 1.90942 A38 1.94357 -0.00051 0.00496 -0.00904 -0.00475 1.93881 A39 1.92808 0.00623 0.01950 -0.00004 0.02420 1.95228 A40 1.94932 0.00533 0.01908 0.01879 0.03830 1.98762 A41 1.82961 -0.00498 -0.02476 -0.00084 -0.02702 1.80259 A42 1.91836 -0.00369 -0.02220 -0.02662 -0.04911 1.86925 A43 2.18027 0.01451 0.04155 0.03817 0.07992 2.26019 A44 1.95878 -0.01050 -0.03012 -0.02156 -0.05211 1.90666 A45 2.14413 -0.00401 -0.01140 -0.01659 -0.02779 2.11633 A46 2.18009 0.01541 0.05491 0.03171 0.08775 2.26784 A47 1.96230 -0.01195 -0.05113 -0.01395 -0.06756 1.89474 A48 2.14075 -0.00347 -0.00381 -0.01787 -0.02042 2.12033 A49 1.83035 0.02768 0.09455 0.03784 0.13441 1.96476 D1 -0.77807 0.00765 0.08374 0.09020 0.17699 -0.60108 D2 1.28628 0.00520 0.05437 0.06728 0.12057 1.40686 D3 -2.89383 0.00485 0.04362 0.07373 0.11647 -2.77736 D4 1.26595 0.00624 0.09792 0.03986 0.14092 1.40687 D5 -2.95288 0.00378 0.06855 0.01693 0.08450 -2.86838 D6 -0.84981 0.00343 0.05780 0.02339 0.08039 -0.76942 D7 -2.95974 0.00340 0.03888 0.06570 0.10887 -2.85087 D8 -0.89539 0.00094 0.00951 0.04278 0.05245 -0.84293 D9 1.20768 0.00059 -0.00124 0.04923 0.04835 1.25603 D10 -0.03856 -0.02415 -0.19160 -0.20968 -0.38987 -0.42843 D11 3.08927 0.00740 0.02559 0.12528 0.15239 -3.04152 D12 1.52629 -0.00012 -0.06816 -0.00894 -0.07936 1.44693 D13 -2.04559 -0.02279 -0.14497 -0.24458 -0.37964 -2.42523 D14 1.08224 0.00876 0.07222 0.09037 0.16262 1.24486 D15 -0.48074 0.00124 -0.02153 -0.04384 -0.06913 -0.54987 D16 2.13582 -0.02125 -0.15206 -0.20282 -0.34634 1.78948 D17 -1.01953 0.01029 0.06513 0.13214 0.19592 -0.82361 D18 -2.58251 0.00278 -0.02863 -0.00208 -0.03583 -2.61834 D19 1.31014 0.00194 0.03987 -0.00276 0.02838 1.33851 D20 -2.83736 -0.00105 0.00344 -0.02221 -0.02369 -2.86105 D21 -0.59837 -0.00339 0.02594 -0.09346 -0.06999 -0.66836 D22 -0.82130 0.00408 0.04042 0.04546 0.08251 -0.73879 D23 1.31439 0.00109 0.00400 0.02601 0.03045 1.34484 D24 -2.72981 -0.00126 0.02649 -0.04524 -0.01585 -2.74566 D25 -2.92122 0.00691 0.05767 0.06826 0.12131 -2.79992 D26 -0.78554 0.00392 0.02125 0.04881 0.06924 -0.71630 D27 1.45345 0.00157 0.04374 -0.02244 0.02294 1.47639 D28 -0.82564 -0.00772 -0.07395 -0.07959 -0.15090 -0.97654 D29 2.36535 -0.00346 -0.04733 -0.03463 -0.07912 2.28623 D30 -2.93524 -0.00597 -0.02966 -0.07604 -0.10556 -3.04080 D31 0.25575 -0.00171 -0.00304 -0.03108 -0.03379 0.22196 D32 1.20216 -0.00593 -0.00166 -0.10670 -0.11515 1.08701 D33 -1.89003 -0.00167 0.02497 -0.06174 -0.04337 -1.93340 D34 1.04530 -0.00056 -0.02101 0.03961 0.01682 1.06212 D35 -1.10560 -0.00526 -0.04988 0.00892 -0.04139 -1.14699 D36 3.04067 -0.00456 -0.03861 0.04918 0.00779 3.04846 D37 -0.98512 0.00881 0.02886 0.06851 0.09950 -0.88562 D38 -3.13601 0.00412 -0.00001 0.03782 0.04128 -3.09473 D39 1.01026 0.00482 0.01126 0.07808 0.09047 1.10072 D40 -3.07064 0.00291 0.02861 -0.00021 0.02838 -3.04227 D41 1.06165 -0.00179 -0.00027 -0.03090 -0.02983 1.03181 D42 -1.07527 -0.00109 0.01100 0.00936 0.01935 -1.05592 D43 -0.06461 0.00238 0.02529 -0.00010 0.02250 -0.04211 D44 3.06964 0.00363 0.02869 0.04574 0.07502 -3.13853 D45 3.02744 -0.00194 -0.00162 -0.04528 -0.05046 2.97698 D46 -0.12149 -0.00070 0.00178 0.00056 0.00206 -0.11944 D47 0.53980 0.01731 0.14069 0.15862 0.29080 0.83060 D48 -2.58847 -0.01326 -0.07463 -0.16545 -0.23203 -2.82050 D49 -0.99441 -0.00580 -0.07692 0.06115 -0.01134 -1.00575 D50 -2.59456 0.01605 0.13713 0.11332 0.24072 -2.35384 D51 0.56036 -0.01452 -0.07818 -0.21075 -0.28211 0.27825 D52 2.15441 -0.00706 -0.08047 0.01585 -0.06142 2.09299 D53 1.08032 0.00578 0.07055 0.01190 0.07727 1.15759 D54 -1.03183 0.00274 0.05845 -0.02668 0.02575 -1.00608 D55 -3.11431 0.00427 0.05465 -0.00637 0.04496 -3.06935 D56 -3.08075 0.00181 0.05110 -0.02532 0.03203 -3.04872 D57 1.09029 -0.00123 0.03900 -0.06389 -0.01949 1.07080 D58 -0.99220 0.00030 0.03520 -0.04359 -0.00028 -0.99248 D59 -1.02861 0.00258 0.03590 0.02314 0.05887 -0.96974 D60 -3.14076 -0.00046 0.02380 -0.01544 0.00735 -3.13341 D61 1.05994 0.00106 0.02000 0.00487 0.02656 1.08650 D62 -0.13485 -0.00124 -0.02989 0.01518 -0.01327 -0.14812 D63 2.01257 -0.00007 -0.00958 0.02918 0.02037 2.03294 D64 -2.19406 -0.00470 -0.04095 0.00665 -0.03544 -2.22950 D65 -2.21974 -0.00075 -0.03222 0.00622 -0.02357 -2.24330 D66 -0.07232 0.00042 -0.01192 0.02022 0.01008 -0.06224 D67 2.00424 -0.00421 -0.04329 -0.00231 -0.04574 1.95850 D68 2.03345 0.00162 -0.00261 -0.01551 -0.01616 2.01728 D69 -2.10232 0.00279 0.01769 -0.00152 0.01748 -2.08484 D70 -0.02576 -0.00184 -0.01368 -0.02405 -0.03834 -0.06410 D71 -1.07148 -0.00311 -0.02606 0.00463 -0.02296 -1.09444 D72 2.08024 -0.00247 -0.02135 0.01611 -0.00784 2.07240 D73 0.99557 -0.00096 0.00004 -0.01671 -0.01628 0.97929 D74 -2.13590 -0.00033 0.00474 -0.00523 -0.00116 -2.13706 D75 3.03348 0.00490 0.02823 0.03828 0.06405 3.09753 D76 -0.09799 0.00553 0.03294 0.04976 0.07917 -0.01882 D77 1.24582 0.00057 -0.00260 -0.02601 -0.02575 1.22007 D78 -1.89016 0.00006 -0.00741 -0.02942 -0.03314 -1.92330 D79 -3.00308 -0.00203 -0.00343 -0.00432 -0.00850 -3.01158 D80 0.14412 -0.00254 -0.00825 -0.00773 -0.01588 0.12824 D81 -0.90579 -0.00048 -0.00709 0.00366 -0.00231 -0.90811 D82 2.24141 -0.00100 -0.01191 0.00025 -0.00970 2.23171 D83 -0.20145 0.00204 0.01362 0.03371 0.04945 -0.15200 D84 2.94562 0.00146 0.00861 0.03018 0.04237 2.98799 D85 0.18415 -0.00358 -0.02637 -0.04923 -0.07723 0.10692 D86 -2.94758 -0.00309 -0.02205 -0.03837 -0.06440 -3.01198 Item Value Threshold Converged? Maximum Force 0.049592 0.000450 NO RMS Force 0.009909 0.000300 NO Maximum Displacement 0.538646 0.001800 NO RMS Displacement 0.120031 0.001200 NO Predicted change in Energy=-4.849522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232151 0.724676 -0.205641 2 6 0 -1.078062 -0.769092 0.124621 3 6 0 0.299239 -1.268135 -0.410136 4 6 0 1.266590 -0.713008 0.627309 5 6 0 1.178976 0.623253 0.791830 6 6 0 0.198225 1.349944 -0.099433 7 1 0 0.321654 -2.365149 -0.449410 8 1 0 -1.034080 -0.931563 1.210618 9 1 0 -1.931928 -1.336893 -0.280237 10 1 0 -1.551110 0.788855 -1.256626 11 1 0 -2.025072 1.218540 0.378488 12 1 0 2.033838 -1.326131 1.097967 13 1 0 1.793587 1.196886 1.488277 14 1 0 0.334542 2.430307 -0.200143 15 6 0 0.762208 0.926045 -1.659718 16 1 0 0.165477 1.488958 -2.395153 17 6 0 0.670750 -0.613957 -1.816180 18 1 0 -0.027214 -0.941497 -2.602258 19 6 0 2.066595 -1.001954 -2.268760 20 6 0 2.194321 1.277685 -1.937909 21 8 0 2.721277 2.331455 -1.975187 22 8 0 2.472546 -2.045158 -2.634499 23 8 0 2.893211 0.107875 -2.202144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537582 0.000000 3 C 2.521561 1.559476 0.000000 4 C 3.000742 2.398590 1.523229 0.000000 5 C 2.611278 2.734595 2.407490 1.349198 0.000000 6 C 1.564678 2.483832 2.638386 2.434200 1.511391 7 H 3.467096 2.199117 1.097945 2.186732 3.347569 8 H 2.188185 1.098964 2.125527 2.383506 2.736869 9 H 2.178375 1.102449 2.236002 3.382807 3.830041 10 H 1.100192 2.135138 2.893362 3.707322 3.417157 11 H 1.101740 2.216293 3.493981 3.824635 3.284987 12 H 4.070859 3.307812 2.299255 1.089086 2.150489 13 H 3.499634 3.737780 3.451577 2.160252 1.091715 14 H 2.315974 3.512417 3.704568 3.381393 2.227673 15 C 2.476360 3.073101 2.567144 2.858565 2.505089 16 H 2.707666 3.604780 3.399964 3.898254 3.454489 17 C 2.829630 2.617082 1.594657 2.517037 2.930990 18 H 3.157813 2.927435 2.240238 3.486580 3.927235 19 C 4.256694 3.958708 2.578543 3.018396 3.577202 20 C 3.879083 4.376278 3.522304 3.376964 2.985077 21 O 4.619808 5.334562 4.612234 4.261203 3.599032 22 O 5.224568 4.674174 3.205436 3.724022 4.531387 23 O 4.624400 4.685500 3.439969 3.365345 3.488280 6 7 8 9 10 6 C 0.000000 7 H 3.733582 0.000000 8 H 2.905183 2.578542 0.000000 9 H 3.433560 2.482854 1.786916 0.000000 10 H 2.171195 3.755874 3.051959 2.370056 0.000000 11 H 2.277877 4.362954 2.509472 2.640612 1.755810 12 H 3.458991 2.530910 3.095238 4.198435 4.782168 13 H 2.255977 4.313851 3.550084 4.840159 4.346031 14 H 1.093576 4.801947 3.894296 4.397169 2.714075 15 C 1.712383 3.534246 3.862149 3.779183 2.352178 16 H 2.300158 4.320238 4.505491 4.105778 2.175559 17 C 2.650926 2.248689 3.488385 3.107361 2.686567 18 H 3.400832 2.604467 3.943590 3.029200 2.669664 19 C 3.705160 2.865861 4.661032 4.478236 4.161635 20 C 2.714703 4.358067 5.021611 5.158471 3.838144 21 O 3.293570 5.490380 5.907567 6.162949 4.598829 22 O 4.808930 3.082750 5.321790 5.044163 5.110770 23 O 3.636905 3.975025 5.305751 5.391015 4.594532 11 12 13 14 15 11 H 0.000000 12 H 4.844353 0.000000 13 H 3.976715 2.564308 0.000000 14 H 2.714953 4.322444 2.549687 0.000000 15 C 3.465367 3.780763 3.323699 2.139173 0.000000 16 H 3.544675 4.859773 4.221029 2.394325 1.101737 17 C 3.929640 3.295065 3.931839 3.462969 1.550630 18 H 4.188323 4.252946 4.961903 4.155730 2.235908 19 C 5.355395 3.382457 4.361738 4.365730 2.406146 20 C 4.813780 4.002769 3.450488 2.794127 1.500663 21 O 5.413519 4.826467 3.760776 2.976080 2.431593 22 O 6.321264 3.826325 5.288584 5.525119 3.564197 23 O 5.664163 3.699409 4.001791 3.993556 2.346231 16 17 18 19 20 16 H 0.000000 17 C 2.238920 0.000000 18 H 2.446863 1.101070 0.000000 19 C 3.136059 1.517812 2.121065 0.000000 20 C 2.090435 2.431953 3.209571 2.307060 0.000000 21 O 2.723653 3.592408 4.319680 3.409752 1.178772 22 O 4.227272 2.442223 2.732747 1.177640 3.406454 23 O 3.063523 2.368405 3.128922 1.385442 1.388064 21 22 23 21 O 0.000000 22 O 4.432979 0.000000 23 O 2.241736 2.235943 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 -2.308394 0.621326 -0.856118 2 6 0 -2.436748 -0.814231 -0.320526 3 6 0 -1.040922 -1.296009 0.180998 4 6 0 -0.912934 -0.574168 1.516209 5 6 0 -1.044862 0.765434 1.424559 6 6 0 -1.236880 1.331104 0.036233 7 1 0 -1.030934 -2.387469 0.299736 8 1 0 -3.082455 -0.848595 0.568070 9 1 0 -2.869707 -1.470032 -1.093744 10 1 0 -1.902509 0.547326 -1.876022 11 1 0 -3.277771 1.135237 -0.956303 12 1 0 -0.623104 -1.086921 2.432283 13 1 0 -0.980302 1.447483 2.274548 14 1 0 -1.036081 2.398597 -0.090441 15 6 0 0.162459 0.762375 -0.770398 16 1 0 0.169270 1.204214 -1.779633 17 6 0 0.143302 -0.788090 -0.758451 18 1 0 0.076431 -1.240807 -1.759915 19 6 0 1.505771 -1.149298 -0.195457 20 6 0 1.466416 1.156784 -0.141013 21 8 0 1.932685 2.226299 0.027019 22 8 0 2.020493 -2.204036 -0.098373 23 8 0 2.143560 0.003937 0.232004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882136 0.8740544 0.6587145 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.6727471691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.000022 0.030194 0.008169 Ang= -3.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.728154509 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0092 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 0.002256710 0.001189021 0.004110784 2 6 -0.008935964 -0.004195470 -0.006243131 3 6 0.006666282 0.001913528 0.007565497 4 6 0.006220703 0.011293589 -0.010381201 5 6 -0.004382076 0.001502672 0.008282769 6 6 0.024125048 -0.011900467 -0.060670872 7 1 0.002031197 0.003873203 -0.003891765 8 1 -0.006708915 0.000191762 -0.003661141 9 1 0.003793901 0.000924301 0.000271842 10 1 -0.001887344 0.004515448 0.004311436 11 1 0.007566366 -0.001878491 0.003732676 12 1 -0.004221921 0.000062665 0.002150325 13 1 -0.000142346 -0.003263958 -0.002473899 14 1 -0.010045135 0.000653193 0.017834618 15 6 -0.020830311 -0.001043244 0.017452213 16 1 -0.001883285 -0.003547190 0.005168877 17 6 -0.006612317 0.004158514 0.005874468 18 1 -0.000030522 0.001284973 0.005181808 19 6 -0.011776464 0.030256325 0.013568257 20 6 -0.012569804 -0.034470880 0.006319106 21 8 0.015292744 0.033716960 0.000641320 22 8 0.011861417 -0.035291394 -0.010346480 23 8 0.010212035 0.000054941 -0.004797506 ------------------------------------------------------------------- Cartesian Forces: Max 0.060670872 RMS 0.013318985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038564715 RMS 0.005687629 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.35D-02 DEPred=-4.85D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.18D+00 DXNew= 8.4853D-01 3.5358D+00 Trust test= 1.10D+00 RLast= 1.18D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00482 0.00740 0.00864 0.01108 Eigenvalues --- 0.01185 0.01704 0.01979 0.02161 0.02731 Eigenvalues --- 0.03238 0.03426 0.03973 0.04441 0.04816 Eigenvalues --- 0.05224 0.05434 0.05546 0.05924 0.06139 Eigenvalues --- 0.06367 0.07147 0.07288 0.07374 0.07812 Eigenvalues --- 0.07987 0.08333 0.09247 0.10755 0.11770 Eigenvalues --- 0.13786 0.15710 0.15992 0.16357 0.18653 Eigenvalues --- 0.21475 0.22912 0.24422 0.24997 0.25363 Eigenvalues --- 0.26584 0.27038 0.27695 0.28579 0.30219 Eigenvalues --- 0.31308 0.32630 0.34369 0.37013 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.38371 0.39881 0.41211 Eigenvalues --- 0.56339 0.79884 0.80220 RFO step: Lambda=-2.32797194D-02 EMin= 4.27412585D-03 Quartic linear search produced a step of -0.01552. Iteration 1 RMS(Cart)= 0.04175422 RMS(Int)= 0.00250107 Iteration 2 RMS(Cart)= 0.00237815 RMS(Int)= 0.00127662 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00127659 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90561 -0.00234 -0.00043 -0.00265 -0.00352 2.90209 R2 2.95681 -0.00559 -0.00032 -0.01996 -0.02022 2.93659 R3 2.07906 -0.00331 -0.00091 -0.00632 -0.00723 2.07183 R4 2.08199 -0.00431 -0.00054 -0.01203 -0.01258 2.06941 R5 2.94698 0.00192 -0.00010 0.00197 0.00200 2.94898 R6 2.07674 -0.00391 -0.00054 -0.01060 -0.01114 2.06560 R7 2.08333 -0.00351 -0.00062 -0.00979 -0.01041 2.07292 R8 2.87849 -0.00298 -0.00064 -0.00360 -0.00508 2.87340 R9 2.07482 -0.00369 -0.00052 -0.01002 -0.01054 2.06428 R10 3.01347 -0.01467 -0.00196 -0.03866 -0.03993 2.97353 R11 2.54962 -0.00790 -0.00072 -0.01381 -0.01536 2.53426 R12 2.05807 -0.00208 -0.00036 -0.00580 -0.00616 2.05191 R13 2.85612 -0.00258 0.00090 -0.01348 -0.01242 2.84369 R14 2.06304 -0.00337 -0.00041 -0.00883 -0.00924 2.05380 R15 2.06656 -0.00225 -0.00045 -0.00646 -0.00691 2.05965 R16 3.23594 -0.02735 -0.00056 -0.11766 -0.11825 3.11769 R17 2.08198 -0.00424 -0.00071 -0.01045 -0.01116 2.07082 R18 2.93027 -0.00744 -0.00214 -0.02760 -0.02892 2.90135 R19 2.83584 0.00647 0.00099 0.02054 0.02147 2.85731 R20 2.08072 -0.00406 -0.00057 -0.01111 -0.01168 2.06904 R21 2.86825 0.00460 0.00041 0.01198 0.01237 2.88062 R22 2.22542 0.03856 0.00148 0.04886 0.05034 2.27576 R23 2.61811 0.00457 0.00098 0.01041 0.01153 2.62963 R24 2.22756 0.03696 0.00148 0.04681 0.04829 2.27585 R25 2.62306 0.00523 0.00096 0.01312 0.01418 2.63724 A1 1.85671 0.00332 0.00006 0.02465 0.02384 1.88055 A2 1.86598 0.00287 -0.00010 0.02365 0.02265 1.88863 A3 1.97548 -0.00275 -0.00013 -0.01771 -0.01628 1.95920 A4 1.88237 -0.00374 0.00050 -0.01323 -0.01286 1.86952 A5 2.02952 -0.00063 -0.00079 -0.01490 -0.01565 2.01387 A6 1.84593 0.00106 0.00052 0.00018 0.00053 1.84646 A7 1.90259 -0.00454 -0.00066 -0.00395 -0.00764 1.89495 A8 1.93895 -0.00126 0.00067 -0.02972 -0.02797 1.91099 A9 1.92182 0.00314 -0.00076 0.02893 0.02854 1.95037 A10 1.82989 0.00148 0.00075 0.00003 0.00146 1.83135 A11 1.97501 0.00295 -0.00006 0.01889 0.01931 1.99432 A12 1.89416 -0.00191 0.00012 -0.01710 -0.01718 1.87698 A13 1.78309 0.00437 0.00227 0.02986 0.03183 1.81493 A14 1.92840 0.00013 -0.00048 0.00923 0.00845 1.93685 A15 1.95717 -0.00190 -0.00048 -0.01545 -0.01655 1.94061 A16 1.95576 0.00151 -0.00022 0.01341 0.01242 1.96818 A17 1.87871 -0.00342 -0.00215 -0.00625 -0.00794 1.87077 A18 1.95367 -0.00038 0.00110 -0.02605 -0.02465 1.92902 A19 1.98532 0.00088 -0.00003 0.00228 0.00170 1.98702 A20 2.13716 -0.00037 0.00016 -0.00044 -0.00028 2.13687 A21 2.15391 -0.00024 -0.00003 0.00220 0.00214 2.15605 A22 2.03357 -0.00130 0.00052 -0.02028 -0.01908 2.01448 A23 2.16716 -0.00128 -0.00073 0.00055 -0.00049 2.16667 A24 2.08159 0.00255 0.00022 0.01929 0.01913 2.10072 A25 2.02762 0.00088 0.00147 -0.01818 -0.02005 2.00756 A26 2.09727 -0.00385 0.00018 -0.05788 -0.06608 2.03119 A27 1.71157 0.00021 -0.00279 0.05201 0.04883 1.76041 A28 2.03579 -0.00138 0.00025 -0.03316 -0.04220 1.99359 A29 1.77683 0.00043 -0.00296 0.03163 0.02938 1.80621 A30 1.69067 0.00760 -0.00165 0.12554 0.12755 1.81823 A31 1.87902 -0.00130 -0.00027 -0.00354 -0.00370 1.87531 A32 1.89480 0.00332 0.00152 -0.00129 -0.00058 1.89422 A33 2.01000 -0.00384 -0.00051 -0.02359 -0.02373 1.98627 A34 1.99120 -0.00084 -0.00126 0.00941 0.00847 1.99967 A35 1.84774 0.00385 0.00079 0.02977 0.03055 1.87829 A36 1.84450 -0.00137 -0.00035 -0.01048 -0.01121 1.83329 A37 1.90942 0.00032 -0.00028 0.00735 0.00728 1.91671 A38 1.93881 -0.00062 0.00007 -0.01144 -0.01138 1.92744 A39 1.95228 -0.00335 -0.00038 -0.01939 -0.01996 1.93231 A40 1.98762 -0.00040 -0.00059 0.00279 0.00210 1.98973 A41 1.80259 0.00259 0.00042 0.01271 0.01308 1.81567 A42 1.86925 0.00152 0.00076 0.00877 0.00945 1.87870 A43 2.26019 -0.00309 -0.00124 -0.01068 -0.01187 2.24832 A44 1.90666 0.00182 0.00081 0.00591 0.00657 1.91323 A45 2.11633 0.00128 0.00043 0.00479 0.00527 2.12160 A46 2.26784 -0.00374 -0.00136 -0.01580 -0.01704 2.25080 A47 1.89474 0.00352 0.00105 0.01704 0.01785 1.91259 A48 2.12033 0.00022 0.00032 -0.00136 -0.00094 2.11939 A49 1.96476 -0.00642 -0.00209 -0.02089 -0.02309 1.94167 D1 -0.60108 0.00522 -0.00275 0.12349 0.12043 -0.48065 D2 1.40686 0.00364 -0.00187 0.10456 0.10270 1.50956 D3 -2.77736 0.00250 -0.00181 0.08295 0.08140 -2.69596 D4 1.40687 0.00385 -0.00219 0.13104 0.12843 1.53530 D5 -2.86838 0.00227 -0.00131 0.11211 0.11070 -2.75768 D6 -0.76942 0.00113 -0.00125 0.09050 0.08940 -0.68002 D7 -2.85087 0.00543 -0.00169 0.13635 0.13408 -2.71679 D8 -0.84293 0.00385 -0.00081 0.11742 0.11635 -0.72658 D9 1.25603 0.00270 -0.00075 0.09581 0.09505 1.35108 D10 -0.42843 -0.00226 0.00605 -0.12642 -0.12064 -0.54907 D11 -3.04152 0.00672 -0.00236 0.09963 0.09307 -2.94845 D12 1.44693 -0.00138 0.00123 -0.06630 -0.06582 1.38111 D13 -2.42523 -0.00543 0.00589 -0.15943 -0.15234 -2.57757 D14 1.24486 0.00355 -0.00252 0.06662 0.06138 1.30624 D15 -0.54987 -0.00455 0.00107 -0.09931 -0.09752 -0.64739 D16 1.78948 -0.00363 0.00537 -0.14046 -0.13420 1.65528 D17 -0.82361 0.00535 -0.00304 0.08560 0.07951 -0.74410 D18 -2.61834 -0.00275 0.00056 -0.08034 -0.07938 -2.69772 D19 1.33851 -0.00527 -0.00044 -0.07523 -0.07503 1.26348 D20 -2.86105 -0.00106 0.00037 -0.03901 -0.03793 -2.89898 D21 -0.66836 -0.00288 0.00109 -0.07778 -0.07589 -0.74425 D22 -0.73879 -0.00236 -0.00128 -0.03861 -0.03964 -0.77843 D23 1.34484 0.00186 -0.00047 -0.00238 -0.00254 1.34229 D24 -2.74566 0.00003 0.00025 -0.04115 -0.04050 -2.78616 D25 -2.79992 -0.00253 -0.00188 -0.02794 -0.02997 -2.82989 D26 -0.71630 0.00168 -0.00107 0.00829 0.00713 -0.70917 D27 1.47639 -0.00014 -0.00036 -0.03049 -0.03083 1.44556 D28 -0.97654 0.00141 0.00234 -0.00099 0.00208 -0.97445 D29 2.28623 -0.00097 0.00123 -0.03693 -0.03543 2.25079 D30 -3.04080 -0.00196 0.00164 -0.03522 -0.03336 -3.07416 D31 0.22196 -0.00433 0.00052 -0.07117 -0.07088 0.15108 D32 1.08701 -0.00008 0.00179 -0.00678 -0.00483 1.08218 D33 -1.93340 -0.00245 0.00067 -0.04272 -0.04235 -1.97576 D34 1.06212 0.00126 -0.00026 0.02553 0.02488 1.08700 D35 -1.14699 0.00198 0.00064 0.02476 0.02505 -1.12194 D36 3.04846 0.00272 -0.00012 0.03444 0.03374 3.08221 D37 -0.88562 -0.00106 -0.00154 0.00126 -0.00017 -0.88580 D38 -3.09473 -0.00033 -0.00064 0.00049 -0.00001 -3.09474 D39 1.10072 0.00041 -0.00140 0.01017 0.00869 1.10941 D40 -3.04227 -0.00033 -0.00044 0.00562 0.00528 -3.03699 D41 1.03181 0.00039 0.00046 0.00486 0.00545 1.03726 D42 -1.05592 0.00113 -0.00030 0.01454 0.01414 -1.04178 D43 -0.04211 -0.00295 -0.00035 -0.02198 -0.02282 -0.06492 D44 -3.13853 -0.00216 -0.00116 -0.01109 -0.01310 3.13156 D45 2.97698 -0.00056 0.00078 0.01415 0.01498 2.99196 D46 -0.11944 0.00023 -0.00003 0.02504 0.02470 -0.09473 D47 0.83060 0.00281 -0.00451 0.08057 0.07474 0.90533 D48 -2.82050 -0.00665 0.00360 -0.14523 -0.14193 -2.96243 D49 -1.00575 0.00201 0.00018 0.00829 0.00835 -0.99740 D50 -2.35384 0.00196 -0.00374 0.06980 0.06493 -2.28892 D51 0.27825 -0.00750 0.00438 -0.15600 -0.15174 0.12651 D52 2.09299 0.00116 0.00095 -0.00248 -0.00146 2.09153 D53 1.15759 -0.00146 -0.00120 0.00551 0.00571 1.16330 D54 -1.00608 -0.00166 -0.00040 -0.00297 -0.00196 -1.00804 D55 -3.06935 0.00015 -0.00070 0.02624 0.02711 -3.04225 D56 -3.04872 -0.00034 -0.00050 0.01156 0.01055 -3.03817 D57 1.07080 -0.00054 0.00030 0.00308 0.00289 1.07368 D58 -0.99248 0.00127 0.00000 0.03229 0.03195 -0.96053 D59 -0.96974 0.00065 -0.00091 0.02315 0.02112 -0.94862 D60 -3.13341 0.00045 -0.00011 0.01467 0.01345 -3.11996 D61 1.08650 0.00226 -0.00041 0.04388 0.04252 1.12902 D62 -0.14812 0.00113 0.00021 0.00577 0.00580 -0.14233 D63 2.03294 0.00028 -0.00032 -0.00149 -0.00195 2.03099 D64 -2.22950 0.00347 0.00055 0.01799 0.01848 -2.21102 D65 -2.24330 0.00097 0.00037 0.00512 0.00544 -2.23787 D66 -0.06224 0.00011 -0.00016 -0.00214 -0.00231 -0.06455 D67 1.95850 0.00331 0.00071 0.01734 0.01812 1.97662 D68 2.01728 -0.00240 0.00025 -0.02944 -0.02920 1.98808 D69 -2.08484 -0.00326 -0.00027 -0.03670 -0.03694 -2.12178 D70 -0.06410 -0.00006 0.00059 -0.01722 -0.01652 -0.08061 D71 -1.09444 0.00125 0.00036 0.00854 0.00898 -1.08546 D72 2.07240 0.00142 0.00012 0.01400 0.01436 2.08675 D73 0.97929 0.00005 0.00025 0.01099 0.01119 0.99048 D74 -2.13706 0.00022 0.00002 0.01644 0.01657 -2.12049 D75 3.09753 0.00032 -0.00099 0.03151 0.03077 3.12830 D76 -0.01882 0.00050 -0.00123 0.03697 0.03614 0.01732 D77 1.22007 -0.00097 0.00040 -0.02381 -0.02348 1.19659 D78 -1.92330 -0.00042 0.00051 -0.01366 -0.01326 -1.93656 D79 -3.01158 -0.00069 0.00013 -0.01706 -0.01706 -3.02864 D80 0.12824 -0.00014 0.00025 -0.00691 -0.00684 0.12140 D81 -0.90811 0.00084 0.00004 -0.00358 -0.00353 -0.91164 D82 2.23171 0.00138 0.00015 0.00658 0.00669 2.23840 D83 -0.15200 0.00138 -0.00077 0.03553 0.03449 -0.11751 D84 2.98799 0.00186 -0.00066 0.04468 0.04381 3.03181 D85 0.10692 -0.00121 0.00120 -0.04604 -0.04475 0.06217 D86 -3.01198 -0.00098 0.00100 -0.04085 -0.03954 -3.05152 Item Value Threshold Converged? Maximum Force 0.038565 0.000450 NO RMS Force 0.005688 0.000300 NO Maximum Displacement 0.200406 0.001800 NO RMS Displacement 0.041712 0.001200 NO Predicted change in Energy=-1.585847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216785 0.726845 -0.185524 2 6 0 -1.088905 -0.780333 0.079994 3 6 0 0.311293 -1.255828 -0.418618 4 6 0 1.279794 -0.681795 0.603405 5 6 0 1.185513 0.647594 0.752764 6 6 0 0.213637 1.333844 -0.168642 7 1 0 0.355904 -2.345683 -0.477731 8 1 0 -1.080352 -0.961336 1.157940 9 1 0 -1.932058 -1.340466 -0.342648 10 1 0 -1.613504 0.863867 -1.198369 11 1 0 -1.938169 1.206255 0.484539 12 1 0 2.030320 -1.289439 1.099888 13 1 0 1.790824 1.228194 1.443918 14 1 0 0.277900 2.421799 -0.156501 15 6 0 0.747215 0.914321 -1.672359 16 1 0 0.145616 1.469156 -2.401110 17 6 0 0.668158 -0.612805 -1.809716 18 1 0 -0.030943 -0.955135 -2.579685 19 6 0 2.071276 -1.017667 -2.246771 20 6 0 2.198749 1.256120 -1.922238 21 8 0 2.731737 2.336049 -1.931225 22 8 0 2.473731 -2.101551 -2.583687 23 8 0 2.912464 0.089936 -2.201945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535721 0.000000 3 C 2.514030 1.560533 0.000000 4 C 2.973143 2.427839 1.520539 0.000000 5 C 2.580252 2.768496 2.399877 1.341071 0.000000 6 C 1.553976 2.495633 2.603541 2.407395 1.504817 7 H 3.463981 2.202010 1.092368 2.188824 3.340969 8 H 2.161820 1.093071 2.123426 2.440480 2.808374 9 H 2.193189 1.096942 2.246232 3.412456 3.856366 10 H 1.096365 2.147746 2.967484 3.742544 3.418800 11 H 1.095086 2.198053 3.455087 3.732847 3.184562 12 H 4.032539 3.320984 2.293914 1.085824 2.141562 13 H 3.457187 3.766604 3.439247 2.148411 1.086826 14 H 2.260043 3.489662 3.687108 3.348664 2.190510 15 C 2.470450 3.051873 2.543903 2.830253 2.478805 16 H 2.704808 3.569331 3.373909 3.865238 3.421005 17 C 2.825893 2.585796 1.573526 2.490384 2.902165 18 H 3.157101 2.867705 2.208563 3.453231 3.892778 19 C 4.254810 3.931528 2.548805 2.977039 3.543287 20 C 3.868098 4.354853 3.483281 3.313437 2.924481 21 O 4.607367 5.324860 4.587821 4.199984 3.527816 22 O 5.231722 4.640387 3.174730 3.687648 4.511010 23 O 4.639213 4.687810 3.428910 3.336341 3.467513 6 7 8 9 10 6 C 0.000000 7 H 3.695226 0.000000 8 H 2.949929 2.579664 0.000000 9 H 3.433107 2.502695 1.766609 0.000000 10 H 2.149340 3.833940 3.027839 2.385963 0.000000 11 H 2.252375 4.336473 2.426473 2.677697 1.747803 12 H 3.433820 2.531442 3.128466 4.217102 4.816239 13 H 2.258103 4.303989 3.622082 4.863094 4.324796 14 H 1.089919 4.778929 3.875334 4.367288 2.662715 15 C 1.649809 3.493979 3.855994 3.745757 2.408362 16 H 2.237599 4.277453 4.480751 4.055610 2.215280 17 C 2.586340 2.207839 3.462043 3.072931 2.785729 18 H 3.333522 2.549801 3.882156 2.960921 2.778723 19 C 3.646786 2.799220 4.639827 4.444837 4.268129 20 C 2.649869 4.296005 5.015686 5.128443 3.900144 21 O 3.232945 5.447553 5.911659 6.147464 4.646021 22 O 4.768900 2.996639 5.285014 5.001248 5.236249 23 O 3.600735 3.929523 5.323211 5.382604 4.700055 11 12 13 14 15 11 H 0.000000 12 H 4.728218 0.000000 13 H 3.850490 2.552291 0.000000 14 H 2.607574 4.292176 2.504990 0.000000 15 C 3.456692 3.766732 3.301336 2.188738 0.000000 16 H 3.569068 4.839312 4.189154 2.441987 1.095829 17 C 3.919888 3.283155 3.903305 3.477678 1.535328 18 H 4.206968 4.230817 4.926980 4.167840 2.218926 19 C 5.336809 3.357926 4.329403 4.406286 2.411569 20 C 4.786350 3.954931 3.390898 2.857673 1.512024 21 O 5.377766 4.777425 3.674813 3.029573 2.454923 22 O 6.310345 3.798008 5.270215 5.583333 3.592612 23 O 5.656147 3.685506 3.980706 4.069687 2.376631 16 17 18 19 20 16 H 0.000000 17 C 2.226513 0.000000 18 H 2.437262 1.094890 0.000000 19 C 3.149012 1.524359 2.129335 0.000000 20 C 2.118976 2.418316 3.208334 2.300365 0.000000 21 O 2.767727 3.601230 4.345663 3.432664 1.204326 22 O 4.266544 2.464851 2.754573 1.204279 3.433233 23 O 3.097961 2.384239 3.146189 1.391542 1.395568 21 22 23 21 O 0.000000 22 O 4.492724 0.000000 23 O 2.269575 2.267340 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 -2.334308 0.601205 -0.795117 2 6 0 -2.417765 -0.855433 -0.315867 3 6 0 -1.011011 -1.289874 0.201403 4 6 0 -0.856468 -0.543262 1.516974 5 6 0 -1.001740 0.785350 1.406713 6 6 0 -1.200844 1.299413 0.006509 7 1 0 -0.956400 -2.374218 0.321749 8 1 0 -3.070184 -0.914689 0.559142 9 1 0 -2.837681 -1.513447 -1.086561 10 1 0 -2.030046 0.598453 -1.848414 11 1 0 -3.307069 1.103369 -0.767169 12 1 0 -0.572940 -1.041160 2.439321 13 1 0 -0.933643 1.477770 2.241643 14 1 0 -1.140537 2.383846 -0.084555 15 6 0 0.131553 0.751691 -0.797598 16 1 0 0.106761 1.181267 -1.805413 17 6 0 0.129008 -0.783111 -0.757520 18 1 0 0.038190 -1.254197 -1.741702 19 6 0 1.501680 -1.140485 -0.199193 20 6 0 1.440125 1.158700 -0.158692 21 8 0 1.884900 2.263767 0.018520 22 8 0 2.009341 -2.226128 -0.081104 23 8 0 2.158530 0.018343 0.203370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842745 0.8881337 0.6622249 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.2544150122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004051 -0.006156 -0.003925 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744432934 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0094 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 -0.001199267 -0.000498677 -0.000853167 2 6 0.000176294 -0.001452614 -0.000543330 3 6 0.002777091 0.000243349 0.006086687 4 6 0.002777038 0.002714559 -0.005773868 5 6 -0.003146944 0.000749455 0.007320746 6 6 0.015857233 -0.003819338 -0.037445436 7 1 0.001799752 0.000142594 -0.001425336 8 1 -0.004738964 -0.001745587 0.000661486 9 1 0.002402328 0.000128214 -0.003244573 10 1 -0.002708186 0.002971777 0.000996653 11 1 0.004591788 0.000550141 0.004246305 12 1 -0.002550371 -0.001618927 0.002462275 13 1 0.001125925 -0.000823924 -0.000740881 14 1 -0.005158274 0.001114207 0.007098979 15 6 -0.009852070 0.005400470 0.018028096 16 1 -0.000551230 -0.002135425 -0.000050132 17 6 -0.000254784 -0.002222085 -0.000174707 18 1 -0.001181588 0.000293900 0.001016333 19 6 0.003450660 -0.007528524 -0.001814527 20 6 0.006571772 0.007239196 0.000000736 21 8 -0.004700066 -0.010547732 0.001708117 22 8 -0.003704747 0.010149297 0.004336392 23 8 -0.001783391 0.000695673 -0.001896849 ------------------------------------------------------------------- Cartesian Forces: Max 0.037445436 RMS 0.006528191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018743920 RMS 0.002415208 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.63D-02 DEPred=-1.59D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 1.4270D+00 1.8185D+00 Trust test= 1.03D+00 RLast= 6.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00486 0.00725 0.00840 0.01130 Eigenvalues --- 0.01180 0.01710 0.01939 0.02165 0.02784 Eigenvalues --- 0.03231 0.03506 0.03972 0.04537 0.04816 Eigenvalues --- 0.05277 0.05391 0.05455 0.05781 0.05983 Eigenvalues --- 0.06028 0.07051 0.07333 0.07494 0.07869 Eigenvalues --- 0.08104 0.08514 0.09051 0.10879 0.11273 Eigenvalues --- 0.13731 0.15761 0.15973 0.16257 0.18554 Eigenvalues --- 0.18969 0.22540 0.24189 0.24994 0.25343 Eigenvalues --- 0.26701 0.27135 0.27652 0.28649 0.30286 Eigenvalues --- 0.31137 0.33103 0.33788 0.37032 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.38322 0.39862 0.41095 Eigenvalues --- 0.56291 0.80212 0.95965 RFO step: Lambda=-9.49030654D-03 EMin= 4.30189211D-03 Quartic linear search produced a step of 0.58977. Iteration 1 RMS(Cart)= 0.05223431 RMS(Int)= 0.00375586 Iteration 2 RMS(Cart)= 0.00338479 RMS(Int)= 0.00238355 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00238353 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00238353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90209 0.00178 -0.00207 0.01529 0.01252 2.91461 R2 2.93659 -0.00065 -0.01193 0.00937 -0.00266 2.93393 R3 2.07183 0.00043 -0.00426 0.00549 0.00122 2.07305 R4 2.06941 -0.00019 -0.00742 0.00448 -0.00293 2.06648 R5 2.94898 -0.00045 0.00118 -0.00003 0.00117 2.95015 R6 2.06560 0.00090 -0.00657 0.00808 0.00151 2.06711 R7 2.07292 -0.00066 -0.00614 0.00210 -0.00404 2.06888 R8 2.87340 -0.00193 -0.00300 -0.00635 -0.01052 2.86289 R9 2.06428 0.00001 -0.00622 0.00447 -0.00175 2.06253 R10 2.97353 -0.00433 -0.02355 0.00400 -0.01844 2.95509 R11 2.53426 -0.00014 -0.00906 0.00472 -0.00511 2.52915 R12 2.05191 0.00027 -0.00363 0.00373 0.00009 2.05200 R13 2.84369 0.00296 -0.00733 0.01600 0.00920 2.85289 R14 2.05380 -0.00028 -0.00545 0.00272 -0.00273 2.05108 R15 2.05965 0.00089 -0.00408 0.00647 0.00240 2.06205 R16 3.11769 -0.01874 -0.06974 -0.09048 -0.16052 2.95717 R17 2.07082 -0.00075 -0.00658 0.00211 -0.00448 2.06634 R18 2.90135 0.00093 -0.01705 0.01559 -0.00049 2.90086 R19 2.85731 0.00057 0.01266 -0.00548 0.00705 2.86436 R20 2.06904 -0.00005 -0.00689 0.00472 -0.00217 2.06687 R21 2.88062 -0.00177 0.00730 -0.01254 -0.00526 2.87536 R22 2.27576 -0.01159 0.02969 -0.03835 -0.00866 2.26710 R23 2.62963 -0.00183 0.00680 -0.01311 -0.00604 2.62360 R24 2.27585 -0.01155 0.02848 -0.03770 -0.00922 2.26663 R25 2.63724 -0.00220 0.00836 -0.01527 -0.00670 2.63054 A1 1.88055 0.00133 0.01406 0.01044 0.02101 1.90156 A2 1.88863 0.00168 0.01336 0.01495 0.02750 1.91614 A3 1.95920 -0.00064 -0.00960 -0.00110 -0.00788 1.95132 A4 1.86952 -0.00188 -0.00758 0.00207 -0.00562 1.86389 A5 2.01387 -0.00104 -0.00923 -0.02726 -0.03550 1.97837 A6 1.84646 0.00063 0.00031 0.00340 0.00298 1.84944 A7 1.89495 -0.00136 -0.00451 0.00567 -0.00425 1.89070 A8 1.91099 0.00044 -0.01649 0.01408 -0.00035 1.91063 A9 1.95037 0.00067 0.01683 -0.00920 0.00856 1.95892 A10 1.83135 0.00032 0.00086 0.01357 0.01567 1.84702 A11 1.99432 0.00053 0.01139 -0.01996 -0.00690 1.98742 A12 1.87698 -0.00059 -0.01013 -0.00139 -0.01220 1.86478 A13 1.81493 0.00186 0.01877 0.00549 0.02311 1.83804 A14 1.93685 0.00068 0.00498 0.01135 0.01602 1.95287 A15 1.94061 -0.00284 -0.00976 -0.02115 -0.03166 1.90895 A16 1.96818 -0.00025 0.00733 0.00138 0.00793 1.97612 A17 1.87077 -0.00024 -0.00468 0.01020 0.00651 1.87728 A18 1.92902 0.00072 -0.01454 -0.00712 -0.02135 1.90767 A19 1.98702 0.00022 0.00100 -0.00068 -0.00125 1.98577 A20 2.13687 -0.00092 -0.00017 -0.00677 -0.00721 2.12967 A21 2.15605 0.00078 0.00126 0.01047 0.01148 2.16753 A22 2.01448 -0.00068 -0.01125 -0.00067 -0.01101 2.00347 A23 2.16667 -0.00060 -0.00029 -0.00352 -0.00423 2.16245 A24 2.10072 0.00124 0.01128 0.00410 0.01485 2.11558 A25 2.00756 -0.00149 -0.01183 -0.03397 -0.05264 1.95493 A26 2.03119 -0.00192 -0.03897 -0.03008 -0.08256 1.94863 A27 1.76041 -0.00043 0.02880 0.02341 0.05205 1.81245 A28 1.99359 -0.00017 -0.02489 -0.00396 -0.04760 1.94599 A29 1.80621 0.00233 0.01733 0.03216 0.05143 1.85764 A30 1.81823 0.00305 0.07523 0.03852 0.11956 1.93778 A31 1.87531 -0.00037 -0.00218 0.01394 0.01229 1.88761 A32 1.89422 0.00217 -0.00034 0.00546 0.00353 1.89775 A33 1.98627 -0.00112 -0.01399 -0.00574 -0.01915 1.96712 A34 1.99967 -0.00065 0.00499 -0.01178 -0.00641 1.99326 A35 1.87829 0.00132 0.01802 -0.00067 0.01721 1.89550 A36 1.83329 -0.00144 -0.00661 -0.00241 -0.00908 1.82421 A37 1.91671 0.00003 0.00430 0.00278 0.00690 1.92360 A38 1.92744 -0.00032 -0.00671 -0.00808 -0.01481 1.91263 A39 1.93231 -0.00074 -0.01177 0.00316 -0.00831 1.92401 A40 1.98973 0.00014 0.00124 0.00050 0.00185 1.99158 A41 1.81567 -0.00003 0.00771 -0.00454 0.00291 1.81858 A42 1.87870 0.00091 0.00557 0.00678 0.01221 1.89091 A43 2.24832 -0.00053 -0.00700 0.00282 -0.00415 2.24416 A44 1.91323 0.00082 0.00388 0.00184 0.00540 1.91863 A45 2.12160 -0.00029 0.00311 -0.00479 -0.00166 2.11994 A46 2.25080 -0.00028 -0.01005 0.00693 -0.00320 2.24760 A47 1.91259 0.00080 0.01053 -0.00278 0.00708 1.91967 A48 2.11939 -0.00051 -0.00055 -0.00292 -0.00355 2.11584 A49 1.94167 -0.00009 -0.01362 0.00973 -0.00392 1.93775 D1 -0.48065 0.00269 0.07103 0.07473 0.14587 -0.33478 D2 1.50956 0.00258 0.06057 0.10125 0.16195 1.67151 D3 -2.69596 0.00255 0.04801 0.10295 0.15186 -2.54410 D4 1.53530 0.00204 0.07574 0.09020 0.16544 1.70074 D5 -2.75768 0.00192 0.06529 0.11672 0.18152 -2.57616 D6 -0.68002 0.00190 0.05273 0.11842 0.17144 -0.50858 D7 -2.71679 0.00348 0.07908 0.10300 0.18171 -2.53508 D8 -0.72658 0.00336 0.06862 0.12952 0.19779 -0.52879 D9 1.35108 0.00334 0.05606 0.13121 0.18771 1.53879 D10 -0.54907 -0.00188 -0.07115 -0.07532 -0.14489 -0.69396 D11 -2.94845 0.00261 0.05489 0.01052 0.05796 -2.89049 D12 1.38111 0.00002 -0.03882 -0.03734 -0.07752 1.30359 D13 -2.57757 -0.00355 -0.08984 -0.09899 -0.18499 -2.76255 D14 1.30624 0.00094 0.03620 -0.01315 0.01787 1.32411 D15 -0.64739 -0.00164 -0.05751 -0.06101 -0.11761 -0.76500 D16 1.65528 -0.00241 -0.07915 -0.08852 -0.16465 1.49063 D17 -0.74410 0.00208 0.04689 -0.00268 0.03821 -0.70589 D18 -2.69772 -0.00051 -0.04682 -0.05054 -0.09728 -2.79500 D19 1.26348 -0.00122 -0.04425 -0.03513 -0.07840 1.18508 D20 -2.89898 -0.00003 -0.02237 -0.02420 -0.04523 -2.94421 D21 -0.74425 -0.00065 -0.04476 -0.04036 -0.08360 -0.82785 D22 -0.77843 -0.00125 -0.02338 -0.06103 -0.08404 -0.86246 D23 1.34229 -0.00007 -0.00150 -0.05009 -0.05087 1.29142 D24 -2.78616 -0.00069 -0.02389 -0.06626 -0.08923 -2.87540 D25 -2.82989 -0.00102 -0.01768 -0.05742 -0.07551 -2.90541 D26 -0.70917 0.00016 0.00420 -0.04649 -0.04235 -0.75152 D27 1.44556 -0.00046 -0.01818 -0.06265 -0.08071 1.36485 D28 -0.97445 0.00017 0.00123 -0.01143 -0.00890 -0.98335 D29 2.25079 -0.00093 -0.02090 -0.05089 -0.07109 2.17970 D30 -3.07416 -0.00169 -0.01967 -0.02935 -0.04819 -3.12236 D31 0.15108 -0.00280 -0.04180 -0.06881 -0.11039 0.04070 D32 1.08218 -0.00227 -0.00285 -0.02830 -0.03087 1.05131 D33 -1.97576 -0.00338 -0.02498 -0.06776 -0.09306 -2.06882 D34 1.08700 0.00065 0.01468 0.00410 0.01791 1.10491 D35 -1.12194 0.00068 0.01477 0.00728 0.02124 -1.10070 D36 3.08221 0.00022 0.01990 0.00200 0.02067 3.10288 D37 -0.88580 0.00001 -0.00010 0.00256 0.00305 -0.88274 D38 -3.09474 0.00004 0.00000 0.00574 0.00638 -3.08835 D39 1.10941 -0.00042 0.00512 0.00046 0.00581 1.11522 D40 -3.03699 0.00003 0.00311 -0.00140 0.00223 -3.03476 D41 1.03726 0.00005 0.00321 0.00179 0.00556 1.04282 D42 -1.04178 -0.00041 0.00834 -0.00350 0.00498 -1.03679 D43 -0.06492 -0.00179 -0.01346 -0.00330 -0.01757 -0.08250 D44 3.13156 -0.00085 -0.00772 -0.00134 -0.01048 3.12108 D45 2.99196 -0.00077 0.00884 0.03571 0.04514 3.03710 D46 -0.09473 0.00018 0.01457 0.03767 0.05223 -0.04251 D47 0.90533 0.00178 0.04408 0.04028 0.08033 0.98566 D48 -2.96243 -0.00334 -0.08371 -0.05450 -0.13713 -3.09956 D49 -0.99740 0.00156 0.00492 0.00823 0.01343 -0.98398 D50 -2.28892 0.00082 0.03829 0.03815 0.07282 -2.21609 D51 0.12651 -0.00431 -0.08949 -0.05663 -0.14463 -0.01812 D52 2.09153 0.00060 -0.00086 0.00610 0.00592 2.09746 D53 1.16330 -0.00052 0.00337 -0.01016 -0.00526 1.15804 D54 -1.00804 -0.00083 -0.00116 -0.00780 -0.00734 -1.01537 D55 -3.04225 0.00020 0.01599 -0.00500 0.01281 -3.02943 D56 -3.03817 -0.00148 0.00622 -0.02675 -0.02109 -3.05926 D57 1.07368 -0.00179 0.00170 -0.02440 -0.02316 1.05052 D58 -0.96053 -0.00076 0.01885 -0.02160 -0.00301 -0.96354 D59 -0.94862 0.00061 0.01246 -0.00121 0.01018 -0.93844 D60 -3.11996 0.00031 0.00793 0.00114 0.00811 -3.11185 D61 1.12902 0.00133 0.02508 0.00394 0.02826 1.15728 D62 -0.14233 0.00035 0.00342 0.01260 0.01605 -0.12628 D63 2.03099 0.00006 -0.00115 0.00447 0.00325 2.03425 D64 -2.21102 0.00121 0.01090 0.01006 0.02083 -2.19020 D65 -2.23787 -0.00032 0.00321 -0.00149 0.00198 -2.23589 D66 -0.06455 -0.00061 -0.00136 -0.00962 -0.01082 -0.07536 D67 1.97662 0.00054 0.01069 -0.00403 0.00676 1.98338 D68 1.98808 -0.00064 -0.01722 0.00735 -0.00966 1.97842 D69 -2.12178 -0.00093 -0.02179 -0.00078 -0.02246 -2.14424 D70 -0.08061 0.00022 -0.00974 0.00481 -0.00488 -0.08550 D71 -1.08546 0.00129 0.00530 0.05296 0.05785 -1.02761 D72 2.08675 0.00123 0.00847 0.00617 0.01427 2.10102 D73 0.99048 0.00104 0.00660 0.06645 0.07307 1.06356 D74 -2.12049 0.00098 0.00977 0.01966 0.02949 -2.09100 D75 3.12830 0.00019 0.01815 0.05098 0.06945 -3.08544 D76 0.01732 0.00012 0.02132 0.00420 0.02587 0.04319 D77 1.19659 -0.00040 -0.01385 -0.03232 -0.04602 1.15057 D78 -1.93656 -0.00006 -0.00782 -0.01478 -0.02243 -1.95899 D79 -3.02864 -0.00073 -0.01006 -0.03008 -0.04033 -3.06897 D80 0.12140 -0.00039 -0.00404 -0.01254 -0.01675 0.10465 D81 -0.91164 -0.00014 -0.00208 -0.02858 -0.03058 -0.94222 D82 2.23840 0.00020 0.00395 -0.01104 -0.00700 2.23140 D83 -0.11751 0.00051 0.02034 0.01500 0.03524 -0.08227 D84 3.03181 0.00082 0.02584 0.03099 0.05687 3.08868 D85 0.06217 -0.00045 -0.02639 -0.01240 -0.03889 0.02328 D86 -3.05152 -0.00051 -0.02332 -0.05523 -0.07861 -3.13013 Item Value Threshold Converged? Maximum Force 0.018744 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.264760 0.001800 NO RMS Displacement 0.052381 0.001200 NO Predicted change in Energy=-8.729368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186486 0.735861 -0.162774 2 6 0 -1.090843 -0.790813 0.034597 3 6 0 0.330440 -1.255726 -0.413743 4 6 0 1.284323 -0.664317 0.603847 5 6 0 1.193274 0.665941 0.719403 6 6 0 0.247721 1.322914 -0.257051 7 1 0 0.398826 -2.342564 -0.486922 8 1 0 -1.159002 -1.025611 1.100792 9 1 0 -1.908342 -1.324649 -0.460694 10 1 0 -1.682649 0.956723 -1.115916 11 1 0 -1.798064 1.207912 0.611148 12 1 0 1.984282 -1.278814 1.162033 13 1 0 1.786003 1.255417 1.411679 14 1 0 0.246674 2.408235 -0.144050 15 6 0 0.729059 0.907747 -1.686999 16 1 0 0.114401 1.436951 -2.420343 17 6 0 0.669557 -0.621816 -1.802455 18 1 0 -0.036712 -0.985984 -2.554010 19 6 0 2.073945 -1.018446 -2.233240 20 6 0 2.183949 1.251435 -1.937381 21 8 0 2.720159 2.323619 -1.897624 22 8 0 2.490256 -2.107514 -2.515888 23 8 0 2.902645 0.095442 -2.228730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542347 0.000000 3 C 2.516041 1.561153 0.000000 4 C 2.941616 2.445703 1.514974 0.000000 5 C 2.538973 2.794331 2.391925 1.338369 0.000000 6 C 1.552568 2.518860 2.584720 2.400996 1.509684 7 H 3.477784 2.213375 1.091444 2.188698 3.337285 8 H 2.167980 1.093868 2.136634 2.519390 2.922330 9 H 2.203527 1.094805 2.240334 3.429635 3.869767 10 H 1.097013 2.174349 3.072540 3.793189 3.424016 11 H 1.093533 2.197151 3.413274 3.606440 3.041966 12 H 3.983440 3.311443 2.284469 1.085873 2.145620 13 H 3.403605 3.789413 3.428800 2.142348 1.085382 14 H 2.202529 3.471999 3.674828 3.328159 2.162681 15 C 2.454001 3.026722 2.541789 2.833316 2.462668 16 H 2.698231 3.527361 3.365059 3.863907 3.408288 17 C 2.824312 2.549967 1.563766 2.483956 2.879647 18 H 3.163027 2.801816 2.188219 3.438120 3.867422 19 C 4.242031 3.900100 2.531142 2.966137 3.511529 20 C 3.843811 4.334021 3.470277 3.307155 2.895296 21 O 4.559886 5.287429 4.552403 4.152920 3.453709 22 O 5.209641 4.589439 3.131990 3.642779 4.454360 23 O 4.625938 4.675045 3.425794 3.349581 3.455272 6 7 8 9 10 6 C 0.000000 7 H 3.675787 0.000000 8 H 3.055843 2.584962 0.000000 9 H 3.420478 2.521876 1.757604 0.000000 10 H 2.144312 3.951388 3.019544 2.384305 0.000000 11 H 2.225360 4.317171 2.374189 2.752248 1.749047 12 H 3.434885 2.522754 3.154061 4.217566 4.861384 13 H 2.270579 4.298187 3.738020 4.879621 4.302267 14 H 1.091188 4.765585 3.913675 4.321895 2.602633 15 C 1.564865 3.480484 3.882580 3.666511 2.478885 16 H 2.170394 4.254851 4.481535 3.944382 2.271902 17 C 2.519563 2.182865 3.454783 2.989960 2.914789 18 H 3.269241 2.510549 3.823439 2.828368 2.924266 19 C 3.566846 2.758430 4.644111 4.369701 4.388816 20 C 2.564683 4.267005 5.058731 5.056052 3.963867 21 O 3.131429 5.399254 5.937654 6.066107 4.675916 22 O 4.679653 2.923360 5.250521 4.917760 5.363078 23 O 3.527440 3.904725 5.370237 5.318665 4.796361 11 12 13 14 15 11 H 0.000000 12 H 4.559980 0.000000 13 H 3.672689 2.554205 0.000000 14 H 2.488383 4.280124 2.473624 0.000000 15 C 3.428984 3.804421 3.292387 2.205640 0.000000 16 H 3.591645 4.868804 4.184686 2.478386 1.093460 17 C 3.906730 3.308827 3.886015 3.479992 1.535068 18 H 4.234827 4.240182 4.906410 4.172402 2.219084 19 C 5.295249 3.406421 4.305670 4.409737 2.411912 20 C 4.727930 4.006044 3.372622 2.882231 1.515756 21 O 5.287067 4.783361 3.600721 3.033202 2.452251 22 O 6.257802 3.803926 5.218339 5.572366 3.588966 23 O 5.603495 3.772166 3.980579 4.092565 2.382811 16 17 18 19 20 16 H 0.000000 17 C 2.220024 0.000000 18 H 2.431321 1.093742 0.000000 19 C 3.147030 1.521577 2.135140 0.000000 20 C 2.133237 2.412604 3.212105 2.291723 0.000000 21 O 2.801677 3.590210 4.357139 3.420473 1.199450 22 O 4.268144 2.455857 2.764933 1.199697 3.422139 23 O 3.100108 2.383873 3.148827 1.388348 1.392023 21 22 23 21 O 0.000000 22 O 4.479961 0.000000 23 O 2.260024 2.259544 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 -2.332327 0.624280 -0.739072 2 6 0 -2.398720 -0.864961 -0.343360 3 6 0 -1.002303 -1.288185 0.211706 4 6 0 -0.847052 -0.537710 1.518547 5 6 0 -0.968905 0.789490 1.396383 6 6 0 -1.123131 1.283114 -0.021960 7 1 0 -0.920348 -2.370667 0.324691 8 1 0 -3.100229 -0.990819 0.486455 9 1 0 -2.759632 -1.495585 -1.162295 10 1 0 -2.149112 0.714311 -1.816924 11 1 0 -3.279715 1.137074 -0.551154 12 1 0 -0.635475 -1.047543 2.453653 13 1 0 -0.905211 1.482454 2.229329 14 1 0 -1.175467 2.372280 -0.062829 15 6 0 0.117297 0.750499 -0.813454 16 1 0 0.078129 1.162482 -1.825577 17 6 0 0.116013 -0.783561 -0.757875 18 1 0 0.001060 -1.265845 -1.732790 19 6 0 1.489416 -1.138179 -0.207235 20 6 0 1.433461 1.152678 -0.178252 21 8 0 1.853398 2.253330 0.047352 22 8 0 1.975117 -2.223907 -0.050510 23 8 0 2.164424 0.017711 0.161266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909912 0.9040871 0.6708460 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.1420224543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001080 -0.002016 0.001124 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753063954 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0091 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 -0.003642564 -0.001074939 -0.002876118 2 6 0.003208997 -0.000688715 0.002924742 3 6 -0.000930789 -0.000129375 0.001662214 4 6 0.000719945 -0.000329229 -0.001362019 5 6 0.000636802 -0.000720786 0.003114304 6 6 0.001853145 0.003572074 0.000560714 7 1 0.000547798 -0.000658816 0.000617112 8 1 -0.002828244 -0.001302037 0.000255533 9 1 0.001693403 -0.000120190 -0.004165565 10 1 -0.002506156 0.000581300 0.000652397 11 1 0.003138688 0.000387131 0.002933697 12 1 -0.001590675 -0.000744907 0.001686146 13 1 0.000679509 0.000489664 -0.000134820 14 1 0.000040975 0.001165571 -0.002728919 15 6 -0.002325262 0.002909312 0.004621781 16 1 -0.000039148 -0.001335918 -0.003000309 17 6 0.000532743 -0.003287545 -0.002989615 18 1 -0.000704969 0.000443203 -0.000647264 19 6 0.001656463 -0.003894354 -0.000228425 20 6 0.005618626 0.003823639 0.000964030 21 8 -0.002080406 -0.002581425 -0.000365456 22 8 -0.001268466 0.002457285 0.000717222 23 8 -0.002410414 0.001039059 -0.002211382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618626 RMS 0.002122369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003359196 RMS 0.000969810 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -8.63D-03 DEPred=-8.73D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-01 DXNew= 2.4000D+00 2.3647D+00 Trust test= 9.89D-01 RLast= 7.88D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00489 0.00625 0.00821 0.01121 Eigenvalues --- 0.01169 0.01719 0.01952 0.02182 0.03082 Eigenvalues --- 0.03253 0.03817 0.04119 0.04626 0.04781 Eigenvalues --- 0.05238 0.05297 0.05343 0.05382 0.05886 Eigenvalues --- 0.05969 0.06974 0.07412 0.07761 0.07885 Eigenvalues --- 0.08210 0.08642 0.08943 0.10721 0.10970 Eigenvalues --- 0.13680 0.15875 0.15992 0.16209 0.18847 Eigenvalues --- 0.18933 0.22583 0.24207 0.24994 0.25341 Eigenvalues --- 0.26755 0.27346 0.27651 0.28688 0.30094 Eigenvalues --- 0.31430 0.33036 0.34089 0.37066 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.37265 0.38341 0.39857 0.41138 Eigenvalues --- 0.56252 0.80211 0.94278 RFO step: Lambda=-3.57700297D-03 EMin= 4.32606585D-03 Quartic linear search produced a step of 0.24025. Iteration 1 RMS(Cart)= 0.05177083 RMS(Int)= 0.00209599 Iteration 2 RMS(Cart)= 0.00220256 RMS(Int)= 0.00066922 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00066921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91461 0.00147 0.00301 0.00947 0.01249 2.92710 R2 2.93393 0.00266 -0.00064 0.00927 0.00854 2.94247 R3 2.07305 0.00068 0.00029 0.00314 0.00344 2.07649 R4 2.06648 0.00049 -0.00070 0.00111 0.00041 2.06689 R5 2.95015 -0.00151 0.00028 -0.00766 -0.00731 2.94285 R6 2.06711 0.00070 0.00036 0.00159 0.00196 2.06907 R7 2.06888 0.00068 -0.00097 0.00215 0.00118 2.07006 R8 2.86289 0.00068 -0.00253 0.00301 0.00038 2.86326 R9 2.06253 0.00065 -0.00042 0.00177 0.00135 2.06388 R10 2.95509 0.00223 -0.00443 0.00424 -0.00015 2.95494 R11 2.52915 0.00214 -0.00123 0.00305 0.00177 2.53092 R12 2.05200 0.00026 0.00002 0.00059 0.00061 2.05261 R13 2.85289 0.00320 0.00221 0.01028 0.01254 2.86543 R14 2.05108 0.00055 -0.00066 0.00165 0.00100 2.05207 R15 2.06205 0.00088 0.00058 0.00224 0.00282 2.06487 R16 2.95717 0.00064 -0.03856 0.01473 -0.02385 2.93332 R17 2.06634 0.00139 -0.00108 0.00480 0.00372 2.07006 R18 2.90086 0.00336 -0.00012 0.00553 0.00533 2.90618 R19 2.86436 0.00203 0.00169 0.00754 0.00940 2.87377 R20 2.06687 0.00075 -0.00052 0.00205 0.00153 2.06841 R21 2.87536 -0.00011 -0.00126 0.00030 -0.00122 2.87414 R22 2.26710 -0.00284 -0.00208 -0.00174 -0.00382 2.26328 R23 2.62360 0.00071 -0.00145 0.00272 0.00129 2.62489 R24 2.26663 -0.00325 -0.00221 -0.00243 -0.00464 2.26199 R25 2.63054 -0.00036 -0.00161 -0.00016 -0.00150 2.62904 A1 1.90156 -0.00020 0.00505 0.00788 0.01043 1.91199 A2 1.91614 -0.00028 0.00661 -0.00042 0.00649 1.92262 A3 1.95132 0.00070 -0.00189 -0.00163 -0.00261 1.94870 A4 1.86389 0.00047 -0.00135 0.00867 0.00749 1.87138 A5 1.97837 -0.00100 -0.00853 -0.02101 -0.02852 1.94985 A6 1.84944 0.00032 0.00071 0.00728 0.00762 1.85705 A7 1.89070 0.00110 -0.00102 0.00972 0.00598 1.89669 A8 1.91063 -0.00001 -0.00008 0.01167 0.01219 1.92283 A9 1.95892 -0.00016 0.00206 -0.01085 -0.00842 1.95050 A10 1.84702 0.00015 0.00376 0.01567 0.01972 1.86674 A11 1.98742 -0.00146 -0.00166 -0.02871 -0.02932 1.95810 A12 1.86478 0.00041 -0.00293 0.00537 0.00228 1.86705 A13 1.83804 -0.00045 0.00555 0.00538 0.01058 1.84862 A14 1.95287 0.00002 0.00385 -0.00365 0.00038 1.95325 A15 1.90895 -0.00057 -0.00761 -0.01763 -0.02580 1.88315 A16 1.97612 -0.00016 0.00191 -0.00365 -0.00187 1.97424 A17 1.87728 0.00114 0.00156 0.01832 0.02030 1.89758 A18 1.90767 0.00003 -0.00513 0.00141 -0.00374 1.90392 A19 1.98577 0.00067 -0.00030 0.00714 0.00609 1.99187 A20 2.12967 -0.00071 -0.00173 -0.00543 -0.00719 2.12248 A21 2.16753 0.00005 0.00276 -0.00143 0.00129 2.16882 A22 2.00347 -0.00053 -0.00265 0.00016 -0.00283 2.00064 A23 2.16245 0.00041 -0.00102 0.00217 0.00124 2.16369 A24 2.11558 0.00012 0.00357 -0.00112 0.00252 2.11809 A25 1.95493 -0.00120 -0.01265 -0.01421 -0.02834 1.92659 A26 1.94863 0.00071 -0.01983 0.01294 -0.00858 1.94005 A27 1.81245 -0.00079 0.01250 -0.00462 0.00764 1.82009 A28 1.94599 0.00087 -0.01144 0.01930 0.00430 1.95029 A29 1.85764 0.00104 0.01236 0.00673 0.01969 1.87733 A30 1.93778 -0.00074 0.02872 -0.02307 0.00658 1.94436 A31 1.88761 0.00083 0.00295 0.01655 0.01984 1.90744 A32 1.89775 0.00040 0.00085 0.01145 0.01170 1.90945 A33 1.96712 0.00037 -0.00460 0.00439 0.00018 1.96729 A34 1.99326 -0.00093 -0.00154 -0.02377 -0.02544 1.96782 A35 1.89550 -0.00052 0.00413 -0.00919 -0.00536 1.89014 A36 1.82421 -0.00021 -0.00218 -0.00047 -0.00264 1.82157 A37 1.92360 -0.00048 0.00166 -0.00580 -0.00458 1.91902 A38 1.91263 0.00002 -0.00356 -0.00261 -0.00625 1.90637 A39 1.92401 0.00080 -0.00200 0.01627 0.01484 1.93885 A40 1.99158 0.00008 0.00044 -0.00751 -0.00698 1.98460 A41 1.81858 -0.00011 0.00070 0.00379 0.00415 1.82273 A42 1.89091 -0.00028 0.00293 -0.00267 0.00032 1.89123 A43 2.24416 -0.00015 -0.00100 0.00059 -0.00099 2.24317 A44 1.91863 -0.00038 0.00130 -0.00152 -0.00232 1.91632 A45 2.11994 0.00055 -0.00040 0.00346 0.00249 2.12243 A46 2.24760 -0.00020 -0.00077 -0.00053 -0.00300 2.24460 A47 1.91967 -0.00102 0.00170 -0.00423 -0.00476 1.91491 A48 2.11584 0.00123 -0.00085 0.00613 0.00356 2.11940 A49 1.93775 0.00178 -0.00094 0.00870 0.00697 1.94472 D1 -0.33478 0.00040 0.03504 0.06429 0.09979 -0.23499 D2 1.67151 0.00117 0.03891 0.09433 0.13341 1.80492 D3 -2.54410 0.00157 0.03648 0.10193 0.13895 -2.40515 D4 1.70074 0.00069 0.03975 0.07901 0.11875 1.81949 D5 -2.57616 0.00146 0.04361 0.10905 0.15237 -2.42379 D6 -0.50858 0.00186 0.04119 0.11665 0.15791 -0.35067 D7 -2.53508 0.00134 0.04366 0.08676 0.13074 -2.40434 D8 -0.52879 0.00211 0.04752 0.11681 0.16436 -0.36443 D9 1.53879 0.00251 0.04510 0.12440 0.16990 1.70869 D10 -0.69396 -0.00056 -0.03481 -0.04729 -0.08153 -0.77549 D11 -2.89049 -0.00134 0.01393 -0.07205 -0.05936 -2.94985 D12 1.30359 -0.00034 -0.01862 -0.04843 -0.06734 1.23626 D13 -2.76255 -0.00039 -0.04444 -0.05578 -0.09918 -2.86174 D14 1.32411 -0.00116 0.00429 -0.08054 -0.07702 1.24709 D15 -0.76500 -0.00016 -0.02826 -0.05692 -0.08499 -0.84999 D16 1.49063 -0.00052 -0.03956 -0.05857 -0.09744 1.39319 D17 -0.70589 -0.00130 0.00918 -0.08334 -0.07528 -0.78117 D18 -2.79500 -0.00030 -0.02337 -0.05971 -0.08325 -2.87825 D19 1.18508 0.00022 -0.01884 -0.04342 -0.06207 1.12302 D20 -2.94421 -0.00026 -0.01087 -0.04652 -0.05709 -3.00130 D21 -0.82785 -0.00060 -0.02008 -0.05917 -0.07873 -0.90657 D22 -0.86246 -0.00038 -0.02019 -0.06988 -0.09001 -0.95248 D23 1.29142 -0.00087 -0.01222 -0.07297 -0.08503 1.20639 D24 -2.87540 -0.00121 -0.02144 -0.08563 -0.10667 -2.98207 D25 -2.90541 -0.00019 -0.01814 -0.07086 -0.08912 -2.99452 D26 -0.75152 -0.00067 -0.01017 -0.07396 -0.08413 -0.83565 D27 1.36485 -0.00101 -0.01939 -0.08662 -0.10578 1.25907 D28 -0.98335 -0.00059 -0.00214 -0.01804 -0.01961 -1.00296 D29 2.17970 -0.00092 -0.01708 -0.03160 -0.04828 2.13142 D30 -3.12236 -0.00021 -0.01158 -0.01500 -0.02623 3.13460 D31 0.04070 -0.00054 -0.02652 -0.02856 -0.05491 -0.01421 D32 1.05131 -0.00093 -0.00742 -0.02711 -0.03447 1.01685 D33 -2.06882 -0.00126 -0.02236 -0.04067 -0.06314 -2.13196 D34 1.10491 0.00017 0.00430 0.00784 0.01155 1.11646 D35 -1.10070 0.00039 0.00510 0.02348 0.02806 -1.07263 D36 3.10288 0.00023 0.00497 0.01841 0.02247 3.12535 D37 -0.88274 0.00038 0.00073 0.00076 0.00182 -0.88092 D38 -3.08835 0.00060 0.00153 0.01640 0.01834 -3.07001 D39 1.11522 0.00044 0.00140 0.01133 0.01275 1.12797 D40 -3.03476 -0.00016 0.00053 -0.00712 -0.00643 -3.04119 D41 1.04282 0.00006 0.00134 0.00852 0.01009 1.05291 D42 -1.03679 -0.00010 0.00120 0.00345 0.00450 -1.03230 D43 -0.08250 0.00034 -0.00422 0.03207 0.02767 -0.05483 D44 3.12108 0.00042 -0.00252 0.01021 0.00729 3.12837 D45 3.03710 0.00066 0.01084 0.04592 0.05710 3.09419 D46 -0.04251 0.00075 0.01255 0.02405 0.03672 -0.00579 D47 0.98566 -0.00045 0.01930 -0.01052 0.00745 0.99311 D48 -3.09956 0.00024 -0.03294 0.01077 -0.02203 -3.12159 D49 -0.98398 0.00050 0.00323 -0.00187 0.00164 -0.98234 D50 -2.21609 -0.00051 0.01750 0.01083 0.02719 -2.18890 D51 -0.01812 0.00018 -0.03475 0.03211 -0.00229 -0.02041 D52 2.09746 0.00043 0.00142 0.01947 0.02139 2.11884 D53 1.15804 -0.00012 -0.00126 -0.01925 -0.01999 1.13805 D54 -1.01537 0.00024 -0.00176 -0.00777 -0.00887 -1.02425 D55 -3.02943 0.00003 0.00308 -0.01686 -0.01308 -3.04252 D56 -3.05926 -0.00139 -0.00507 -0.03452 -0.03979 -3.09904 D57 1.05052 -0.00103 -0.00556 -0.02305 -0.02867 1.02185 D58 -0.96354 -0.00124 -0.00072 -0.03214 -0.03288 -0.99642 D59 -0.93844 -0.00011 0.00245 -0.02016 -0.01770 -0.95614 D60 -3.11185 0.00025 0.00195 -0.00868 -0.00658 -3.11843 D61 1.15728 0.00004 0.00679 -0.01777 -0.01079 1.14649 D62 -0.12628 0.00031 0.00386 0.01863 0.02254 -0.10374 D63 2.03425 0.00003 0.00078 0.00505 0.00570 2.03994 D64 -2.19020 -0.00033 0.00500 0.00030 0.00507 -2.18512 D65 -2.23589 -0.00043 0.00048 0.00489 0.00577 -2.23012 D66 -0.07536 -0.00071 -0.00260 -0.00870 -0.01107 -0.08643 D67 1.98338 -0.00107 0.00162 -0.01344 -0.01169 1.97169 D68 1.97842 0.00084 -0.00232 0.02924 0.02718 2.00561 D69 -2.14424 0.00056 -0.00540 0.01565 0.01034 -2.13390 D70 -0.08550 0.00019 -0.00117 0.01091 0.00972 -0.07578 D71 -1.02761 -0.00028 0.01390 -0.06569 -0.05202 -1.07962 D72 2.10102 0.00078 0.00343 0.05763 0.06057 2.16159 D73 1.06356 0.00065 0.01756 -0.04841 -0.03066 1.03290 D74 -2.09100 0.00171 0.00708 0.07490 0.08193 -2.00907 D75 -3.08544 -0.00083 0.01669 -0.08140 -0.06454 3.13321 D76 0.04319 0.00023 0.00622 0.04192 0.04805 0.09124 D77 1.15057 0.00023 -0.01106 0.02742 0.01662 1.16719 D78 -1.95899 -0.00042 -0.00539 -0.06454 -0.06954 -2.02854 D79 -3.06897 0.00000 -0.00969 0.03062 0.02090 -3.04807 D80 0.10465 -0.00065 -0.00402 -0.06134 -0.06526 0.03939 D81 -0.94222 -0.00010 -0.00735 0.02259 0.01518 -0.92704 D82 2.23140 -0.00075 -0.00168 -0.06938 -0.07099 2.16042 D83 -0.08227 0.00075 0.00847 0.09207 0.10079 0.01852 D84 3.08868 0.00016 0.01366 0.00784 0.02171 3.11039 D85 0.02328 -0.00065 -0.00934 -0.08446 -0.09400 -0.07072 D86 -3.13013 0.00030 -0.01889 0.02792 0.00903 -3.12110 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.273947 0.001800 NO RMS Displacement 0.051796 0.001200 NO Predicted change in Energy=-2.860225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169123 0.745847 -0.130651 2 6 0 -1.092367 -0.796063 -0.004613 3 6 0 0.343536 -1.257165 -0.392829 4 6 0 1.267723 -0.659306 0.648418 5 6 0 1.198317 0.675026 0.740464 6 6 0 0.268220 1.330053 -0.262075 7 1 0 0.418491 -2.344747 -0.458819 8 1 0 -1.254665 -1.098407 1.035128 9 1 0 -1.862649 -1.291410 -0.605660 10 1 0 -1.718060 1.024524 -1.040837 11 1 0 -1.712604 1.192655 0.706773 12 1 0 1.915379 -1.281573 1.259277 13 1 0 1.781028 1.266057 1.440702 14 1 0 0.262798 2.417806 -0.158563 15 6 0 0.728946 0.898249 -1.680082 16 1 0 0.101374 1.391506 -2.430294 17 6 0 0.687743 -0.635453 -1.785708 18 1 0 -0.022483 -1.006328 -2.531413 19 6 0 2.090946 -1.022971 -2.226255 20 6 0 2.179846 1.257009 -1.960805 21 8 0 2.688068 2.340190 -1.995776 22 8 0 2.507304 -2.106116 -2.522686 23 8 0 2.885649 0.112561 -2.318016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548956 0.000000 3 C 2.523674 1.557287 0.000000 4 C 2.918839 2.452585 1.515174 0.000000 5 C 2.523614 2.822494 2.397575 1.339303 0.000000 6 C 1.557088 2.537292 2.591614 2.405318 1.516319 7 H 3.489984 2.210750 1.092157 2.188122 3.341473 8 H 2.183491 1.094903 2.149071 2.589362 3.041219 9 H 2.203867 1.095428 2.216691 3.430961 3.879231 10 H 1.098832 2.186273 3.142642 3.821488 3.435176 11 H 1.093750 2.201309 3.382078 3.509347 2.956778 12 H 3.944171 3.298435 2.280513 1.086196 2.147470 13 H 3.382773 3.820689 3.434366 2.144346 1.085911 14 H 2.201504 3.491292 3.683315 3.336122 2.172723 15 C 2.454919 2.999179 2.539955 2.852748 2.475719 16 H 2.705438 3.477701 3.350428 3.878746 3.430792 17 C 2.845198 2.523268 1.563687 2.502382 2.891295 18 H 3.185680 2.752014 2.184132 3.449114 3.875885 19 C 4.260084 3.888529 2.543569 3.012257 3.532903 20 C 3.850499 4.330031 3.485923 3.363374 2.932399 21 O 4.571492 5.300236 4.583365 4.243362 3.532583 22 O 5.231791 4.584164 3.152603 3.699422 4.482895 23 O 4.650461 4.690633 3.470567 3.466006 3.538045 6 7 8 9 10 6 C 0.000000 7 H 3.683129 0.000000 8 H 3.146320 2.566065 0.000000 9 H 3.395691 2.516879 1.760420 0.000000 10 H 2.155255 4.031821 3.005196 2.360898 0.000000 11 H 2.209346 4.291082 2.359341 2.813463 1.755687 12 H 3.442126 2.514531 3.183233 4.213262 4.879599 13 H 2.278625 4.301464 3.869187 4.899450 4.296509 14 H 1.092680 4.774547 4.011401 4.298337 2.577487 15 C 1.552246 3.479208 3.910718 3.558842 2.532275 16 H 2.175498 4.236374 4.477461 3.792719 2.318536 17 C 2.522036 2.180554 3.456065 2.885704 3.016329 18 H 3.270027 2.506286 3.774515 2.678807 3.036636 19 C 3.566098 2.769120 4.672838 4.281273 4.483969 20 C 2.558385 4.281469 5.130250 4.967155 4.011741 21 O 3.143527 5.427877 6.046112 5.985814 4.696472 22 O 4.683067 2.946121 5.275028 4.840994 5.463560 23 O 3.544025 3.947384 5.463718 5.239239 4.863846 11 12 13 14 15 11 H 0.000000 12 H 4.425984 0.000000 13 H 3.570645 2.557613 0.000000 14 H 2.480325 4.292633 2.487809 0.000000 15 C 3.427086 3.846957 3.313827 2.200311 0.000000 16 H 3.629222 4.903968 4.221562 2.498022 1.095430 17 C 3.913579 3.346116 3.901375 3.485766 1.537886 18 H 4.263553 4.266193 4.918748 4.175703 2.217391 19 C 5.289484 3.499519 4.333852 4.410944 2.417526 20 C 4.719246 4.108926 3.424819 2.875866 1.520732 21 O 5.290229 4.930475 3.712932 3.043570 2.452960 22 O 6.254512 3.915800 5.254281 5.576088 3.591483 23 O 5.608911 3.960058 4.083957 4.105696 2.382358 16 17 18 19 20 16 H 0.000000 17 C 2.206328 0.000000 18 H 2.403159 1.094553 0.000000 19 C 3.135239 1.520931 2.135411 0.000000 20 C 2.135077 2.416287 3.209134 2.297102 0.000000 21 O 2.789228 3.591640 4.339721 3.423526 1.196993 22 O 4.246221 2.452915 2.758520 1.197676 3.425427 23 O 3.066022 2.381947 3.123249 1.389031 1.391229 21 22 23 21 O 0.000000 22 O 4.481065 0.000000 23 O 2.259470 2.259992 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 -2.326751 0.657798 -0.737061 2 6 0 -2.378255 -0.860150 -0.433011 3 6 0 -1.021601 -1.288004 0.200688 4 6 0 -0.929809 -0.552328 1.522092 5 6 0 -1.012324 0.780033 1.413745 6 6 0 -1.105529 1.293679 -0.009879 7 1 0 -0.945534 -2.372269 0.307412 8 1 0 -3.156997 -1.070684 0.307293 9 1 0 -2.620183 -1.445301 -1.326896 10 1 0 -2.186554 0.823691 -1.814213 11 1 0 -3.262604 1.155420 -0.467175 12 1 0 -0.814406 -1.083429 2.462537 13 1 0 -0.976913 1.460885 2.258960 14 1 0 -1.150345 2.384895 -0.044368 15 6 0 0.125879 0.752531 -0.784646 16 1 0 0.109855 1.143176 -1.807928 17 6 0 0.125754 -0.784549 -0.734847 18 1 0 0.023347 -1.256703 -1.717002 19 6 0 1.490828 -1.145675 -0.169697 20 6 0 1.445436 1.150813 -0.142179 21 8 0 1.889161 2.248501 0.033843 22 8 0 1.977616 -2.231213 -0.031595 23 8 0 2.195543 0.012142 0.134020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857294 0.8936220 0.6640705 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.9006343316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003636 0.006795 0.002433 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755468223 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0091 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 -0.002604865 0.000866373 -0.001897359 2 6 0.001688591 -0.000633034 0.002646501 3 6 -0.001559190 0.000217103 0.000242480 4 6 0.000513849 0.000136213 -0.002434773 5 6 -0.000330916 -0.000113822 -0.000707761 6 6 -0.001702495 0.000381350 0.005324439 7 1 0.000075371 -0.000401251 0.001068285 8 1 -0.001805797 -0.000442009 -0.000544228 9 1 0.001031865 0.000150425 -0.002385533 10 1 -0.001341585 0.000089594 0.001712993 11 1 0.001792071 -0.000307622 0.001644101 12 1 -0.000639492 -0.000131116 0.000665831 13 1 -0.000091876 0.000304420 0.000087156 14 1 0.000554952 0.000134084 -0.002715219 15 6 0.002181416 0.000102935 0.003367930 16 1 0.001135193 0.000340685 -0.000999709 17 6 0.001961193 -0.002196831 0.003822059 18 1 0.000311126 0.000059061 -0.000528781 19 6 -0.002927552 0.001442344 -0.008362377 20 6 -0.002578767 0.000969451 -0.012363915 21 8 0.001435019 0.000190858 0.004520665 22 8 0.001193968 -0.000649723 0.003092941 23 8 0.001707921 -0.000509487 0.004744275 ------------------------------------------------------------------- Cartesian Forces: Max 0.012363915 RMS 0.002514500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002946100 RMS 0.000790291 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.40D-03 DEPred=-2.86D-03 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 3.9769D+00 1.8947D+00 Trust test= 8.41D-01 RLast= 6.32D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00493 0.00729 0.01110 0.01167 Eigenvalues --- 0.01664 0.01934 0.02198 0.02260 0.03203 Eigenvalues --- 0.03274 0.03806 0.04082 0.04670 0.04783 Eigenvalues --- 0.05168 0.05247 0.05279 0.05310 0.05908 Eigenvalues --- 0.05923 0.06928 0.07481 0.07798 0.07941 Eigenvalues --- 0.08184 0.08633 0.08926 0.10708 0.10870 Eigenvalues --- 0.13743 0.15940 0.15989 0.16296 0.18962 Eigenvalues --- 0.19064 0.22620 0.24205 0.24905 0.25378 Eigenvalues --- 0.26674 0.27361 0.27639 0.28667 0.29937 Eigenvalues --- 0.31317 0.32756 0.34117 0.37019 0.37225 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37281 0.38438 0.39862 0.41038 Eigenvalues --- 0.56269 0.80220 0.94323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.45566464D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13159 -0.13159 Iteration 1 RMS(Cart)= 0.11254251 RMS(Int)= 0.10398672 Iteration 2 RMS(Cart)= 0.07387089 RMS(Int)= 0.03073266 Iteration 3 RMS(Cart)= 0.02428993 RMS(Int)= 0.00678801 Iteration 4 RMS(Cart)= 0.00091392 RMS(Int)= 0.00672368 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00672368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92710 0.00087 0.00164 0.04291 0.04480 2.97191 R2 2.94247 0.00161 0.00112 0.02786 0.02874 2.97121 R3 2.07649 -0.00073 0.00045 0.01164 0.01209 2.08858 R4 2.06689 0.00024 0.00005 0.00223 0.00229 2.06917 R5 2.94285 -0.00021 -0.00096 -0.02780 -0.02794 2.91491 R6 2.06907 -0.00013 0.00026 0.00537 0.00562 2.07469 R7 2.07006 0.00052 0.00015 0.00650 0.00665 2.07671 R8 2.86326 -0.00113 0.00005 0.00288 0.00440 2.86766 R9 2.06388 0.00034 0.00018 0.00573 0.00591 2.06978 R10 2.95494 0.00091 -0.00002 0.00207 0.00029 2.95523 R11 2.53092 0.00005 0.00023 0.00712 0.00777 2.53869 R12 2.05261 0.00007 0.00008 0.00214 0.00222 2.05483 R13 2.86543 -0.00090 0.00165 0.03056 0.03107 2.89649 R14 2.05207 0.00017 0.00013 0.00444 0.00457 2.05665 R15 2.06487 -0.00013 0.00037 0.00816 0.00854 2.07340 R16 2.93332 0.00295 -0.00314 -0.02161 -0.02361 2.90972 R17 2.07006 0.00019 0.00049 0.01488 0.01537 2.08543 R18 2.90618 0.00161 0.00070 0.02064 0.01771 2.92389 R19 2.87377 0.00068 0.00124 0.03126 0.03417 2.90793 R20 2.06841 0.00014 0.00020 0.00576 0.00596 2.07436 R21 2.87414 0.00013 -0.00016 -0.00266 -0.00588 2.86826 R22 2.26328 0.00024 -0.00050 -0.00897 -0.00947 2.25381 R23 2.62489 0.00038 0.00017 0.00525 0.00635 2.63124 R24 2.26199 0.00065 -0.00061 -0.01114 -0.01176 2.25023 R25 2.62904 -0.00004 -0.00020 -0.00429 -0.00086 2.62819 A1 1.91199 -0.00078 0.00137 0.02796 0.00370 1.91569 A2 1.92262 -0.00011 0.00085 0.01996 0.02762 1.95025 A3 1.94870 0.00039 -0.00034 -0.01166 -0.00793 1.94077 A4 1.87138 0.00070 0.00099 0.03235 0.03912 1.91050 A5 1.94985 -0.00015 -0.00375 -0.09525 -0.09030 1.85954 A6 1.85705 -0.00002 0.00100 0.02937 0.02750 1.88455 A7 1.89669 0.00066 0.00079 0.02534 -0.00116 1.89553 A8 1.92283 -0.00027 0.00160 0.04524 0.05151 1.97434 A9 1.95050 -0.00009 -0.00111 -0.03700 -0.03645 1.91405 A10 1.86674 0.00021 0.00260 0.07390 0.08076 1.94750 A11 1.95810 -0.00075 -0.00386 -0.11287 -0.10950 1.84861 A12 1.86705 0.00024 0.00030 0.01232 0.01244 1.87949 A13 1.84862 -0.00030 0.00139 0.03932 0.03874 1.88736 A14 1.95325 -0.00027 0.00005 -0.00489 -0.00118 1.95207 A15 1.88315 0.00092 -0.00339 -0.08695 -0.09560 1.78755 A16 1.97424 0.00007 -0.00025 -0.01358 -0.01460 1.95964 A17 1.89758 -0.00037 0.00267 0.06681 0.07286 1.97044 A18 1.90392 -0.00002 -0.00049 -0.00192 -0.00368 1.90024 A19 1.99187 0.00038 0.00080 0.02521 0.02029 2.01215 A20 2.12248 -0.00021 -0.00095 -0.02450 -0.02461 2.09786 A21 2.16882 -0.00017 0.00017 -0.00132 -0.00074 2.16808 A22 2.00064 0.00028 -0.00037 -0.00970 -0.01876 1.98188 A23 2.16369 0.00012 0.00016 0.00904 0.01132 2.17501 A24 2.11809 -0.00039 0.00033 0.00406 0.00679 2.12488 A25 1.92659 -0.00028 -0.00373 -0.09327 -0.10182 1.82477 A26 1.94005 0.00020 -0.00113 0.00045 0.00536 1.94541 A27 1.82009 0.00102 0.00100 0.02473 0.02320 1.84329 A28 1.95029 0.00070 0.00057 0.03693 0.03695 1.98724 A29 1.87733 -0.00065 0.00259 0.05463 0.05990 1.93723 A30 1.94436 -0.00103 0.00087 -0.02445 -0.02548 1.91889 A31 1.90744 0.00014 0.00261 0.06478 0.07096 1.97841 A32 1.90945 -0.00078 0.00154 0.04087 0.03809 1.94754 A33 1.96729 0.00132 0.00002 0.01447 0.01358 1.98088 A34 1.96782 0.00046 -0.00335 -0.07818 -0.08562 1.88220 A35 1.89014 -0.00107 -0.00071 -0.03903 -0.04379 1.84634 A36 1.82157 -0.00004 -0.00035 -0.00920 -0.00395 1.81762 A37 1.91902 0.00006 -0.00060 -0.02121 -0.02860 1.89042 A38 1.90637 -0.00032 -0.00082 -0.02022 -0.02040 1.88598 A39 1.93885 0.00095 0.00195 0.06327 0.06726 2.00611 A40 1.98460 0.00017 -0.00092 -0.02316 -0.02573 1.95887 A41 1.82273 -0.00043 0.00055 0.01125 0.01651 1.83923 A42 1.89123 -0.00039 0.00004 -0.00499 -0.00630 1.88493 A43 2.24317 0.00017 -0.00013 0.00874 -0.01158 2.23159 A44 1.91632 0.00040 -0.00030 -0.00715 -0.02100 1.89532 A45 2.12243 -0.00045 0.00033 0.01561 -0.00567 2.11676 A46 2.24460 0.00029 -0.00040 0.01155 -0.02374 2.22086 A47 1.91491 0.00006 -0.00063 -0.00296 -0.02179 1.89312 A48 2.11940 -0.00003 0.00047 0.03221 -0.00589 2.11351 A49 1.94472 0.00012 0.00092 0.01691 0.03441 1.97914 D1 -0.23499 0.00028 0.01313 0.36962 0.38382 0.14883 D2 1.80492 0.00076 0.01756 0.49907 0.51609 2.32101 D3 -2.40515 0.00083 0.01828 0.52060 0.54132 -1.86383 D4 1.81949 0.00060 0.01563 0.43774 0.45219 2.27168 D5 -2.42379 0.00108 0.02005 0.56719 0.58446 -1.83933 D6 -0.35067 0.00115 0.02078 0.58872 0.60969 0.25902 D7 -2.40434 0.00075 0.01720 0.47987 0.50002 -1.90431 D8 -0.36443 0.00123 0.02163 0.60933 0.63229 0.26787 D9 1.70869 0.00130 0.02236 0.63085 0.65752 2.36622 D10 -0.77549 -0.00013 -0.01073 -0.29334 -0.30090 -1.07639 D11 -2.94985 -0.00098 -0.00781 -0.27359 -0.28105 3.05228 D12 1.23626 -0.00047 -0.00886 -0.25942 -0.26736 0.96890 D13 -2.86174 0.00002 -0.01305 -0.35174 -0.36114 3.06031 D14 1.24709 -0.00082 -0.01013 -0.33198 -0.34129 0.90581 D15 -0.84999 -0.00032 -0.01118 -0.31782 -0.32759 -1.17758 D16 1.39319 -0.00030 -0.01282 -0.35485 -0.36647 1.02672 D17 -0.78117 -0.00114 -0.00991 -0.33509 -0.34662 -1.12779 D18 -2.87825 -0.00063 -0.01096 -0.32092 -0.33293 3.07200 D19 1.12302 -0.00026 -0.00817 -0.24214 -0.24963 0.87339 D20 -3.00130 -0.00054 -0.00751 -0.23547 -0.24195 3.03993 D21 -0.90657 -0.00013 -0.01036 -0.29742 -0.30451 -1.21108 D22 -0.95248 -0.00041 -0.01184 -0.35021 -0.36213 -1.31461 D23 1.20639 -0.00069 -0.01119 -0.34354 -0.35445 0.85194 D24 -2.98207 -0.00027 -0.01404 -0.40549 -0.41701 2.88411 D25 -2.99452 -0.00042 -0.01173 -0.34836 -0.36053 2.92814 D26 -0.83565 -0.00069 -0.01107 -0.34170 -0.35285 -1.18850 D27 1.25907 -0.00028 -0.01392 -0.40365 -0.41541 0.84367 D28 -1.00296 -0.00013 -0.00258 -0.06277 -0.05941 -1.06237 D29 2.13142 -0.00058 -0.00635 -0.15301 -0.15595 1.97547 D30 3.13460 0.00037 -0.00345 -0.07554 -0.07578 3.05882 D31 -0.01421 -0.00009 -0.00722 -0.16578 -0.17232 -0.18653 D32 1.01685 0.00061 -0.00454 -0.11136 -0.11428 0.90257 D33 -2.13196 0.00015 -0.00831 -0.20160 -0.21082 -2.34278 D34 1.11646 -0.00019 0.00152 0.02891 0.02232 1.13878 D35 -1.07263 -0.00023 0.00369 0.08681 0.08536 -0.98727 D36 3.12535 -0.00013 0.00296 0.06678 0.06452 -3.09332 D37 -0.88092 -0.00013 0.00024 -0.00604 -0.00562 -0.88654 D38 -3.07001 -0.00016 0.00241 0.05186 0.05742 -3.01260 D39 1.12797 -0.00007 0.00168 0.03184 0.03657 1.16454 D40 -3.04119 0.00003 -0.00085 -0.03097 -0.03409 -3.07527 D41 1.05291 0.00000 0.00133 0.02693 0.02895 1.08186 D42 -1.03230 0.00009 0.00059 0.00691 0.00810 -1.02419 D43 -0.05483 0.00015 0.00364 0.11182 0.11440 0.05957 D44 3.12837 -0.00002 0.00096 0.01940 0.01639 -3.13842 D45 3.09419 0.00062 0.00751 0.20492 0.21544 -2.97356 D46 -0.00579 0.00045 0.00483 0.11250 0.11742 0.11164 D47 0.99311 0.00009 0.00098 0.01134 0.00439 0.99749 D48 -3.12159 0.00065 -0.00290 -0.03004 -0.03684 3.12476 D49 -0.98234 -0.00063 0.00022 -0.00037 0.00030 -0.98204 D50 -2.18890 0.00026 0.00358 0.10124 0.09938 -2.08952 D51 -0.02041 0.00083 -0.00030 0.05985 0.05816 0.03774 D52 2.11884 -0.00045 0.00281 0.08953 0.09529 2.21413 D53 1.13805 0.00041 -0.00263 -0.06372 -0.06211 1.07594 D54 -1.02425 0.00026 -0.00117 -0.03577 -0.02891 -1.05316 D55 -3.04252 0.00002 -0.00172 -0.05886 -0.05775 -3.10027 D56 -3.09904 0.00030 -0.00524 -0.13356 -0.14038 3.04376 D57 1.02185 0.00015 -0.00377 -0.10561 -0.10719 0.91466 D58 -0.99642 -0.00009 -0.00433 -0.12870 -0.13603 -1.13245 D59 -0.95614 0.00009 -0.00233 -0.06637 -0.06877 -1.02491 D60 -3.11843 -0.00006 -0.00087 -0.03842 -0.03558 3.12918 D61 1.14649 -0.00030 -0.00142 -0.06150 -0.06441 1.08207 D62 -0.10374 -0.00003 0.00297 0.09396 0.09636 -0.00738 D63 2.03994 -0.00028 0.00075 0.03494 0.03335 2.07329 D64 -2.18512 -0.00093 0.00067 0.02389 0.02252 -2.16261 D65 -2.23012 0.00004 0.00076 0.03488 0.03909 -2.19103 D66 -0.08643 -0.00021 -0.00146 -0.02413 -0.02393 -0.11036 D67 1.97169 -0.00086 -0.00154 -0.03518 -0.03476 1.93693 D68 2.00561 0.00111 0.00358 0.12659 0.13044 2.13604 D69 -2.13390 0.00086 0.00136 0.06758 0.06742 -2.06647 D70 -0.07578 0.00021 0.00128 0.05653 0.05659 -0.01919 D71 -1.07962 0.00217 -0.00684 0.43266 0.42068 -0.65895 D72 2.16159 -0.00164 0.00797 -0.04249 -0.03313 2.12846 D73 1.03290 0.00245 -0.00403 0.49653 0.48804 1.52093 D74 -2.00907 -0.00136 0.01078 0.02138 0.03423 -1.97485 D75 3.13321 0.00244 -0.00849 0.38165 0.36960 -2.78038 D76 0.09124 -0.00137 0.00632 -0.09350 -0.08421 0.00703 D77 1.16719 -0.00196 0.00219 -0.38504 -0.37957 0.78762 D78 -2.02854 0.00073 -0.00915 -0.01735 -0.02572 -2.05426 D79 -3.04807 -0.00166 0.00275 -0.37187 -0.36767 2.86744 D80 0.03939 0.00103 -0.00859 -0.00418 -0.01382 0.02557 D81 -0.92704 -0.00190 0.00200 -0.39530 -0.39197 -1.31901 D82 2.16042 0.00079 -0.00934 -0.02761 -0.03811 2.12230 D83 0.01852 -0.00200 0.01326 -0.05617 -0.04117 -0.02265 D84 3.11039 0.00049 0.00286 0.28138 0.28481 -2.88798 D85 -0.07072 0.00213 -0.01237 0.09509 0.08033 0.00961 D86 -3.12110 -0.00138 0.00119 -0.33877 -0.33917 2.82291 Item Value Threshold Converged? Maximum Force 0.002946 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.874822 0.001800 NO RMS Displacement 0.185965 0.001200 NO Predicted change in Energy=-6.793994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100045 0.768673 0.014367 2 6 0 -1.079521 -0.795141 -0.150991 3 6 0 0.380310 -1.249246 -0.355926 4 6 0 1.227705 -0.622406 0.735773 5 6 0 1.242640 0.720846 0.750595 6 6 0 0.324462 1.355216 -0.300059 7 1 0 0.468724 -2.340787 -0.375014 8 1 0 -1.552990 -1.323503 0.686863 9 1 0 -1.614495 -1.077086 -1.068596 10 1 0 -1.847349 1.240729 -0.649133 11 1 0 -1.334516 1.054790 1.044947 12 1 0 1.691297 -1.247549 1.495150 13 1 0 1.800199 1.325153 1.463620 14 1 0 0.320034 2.452244 -0.281304 15 6 0 0.675634 0.855502 -1.713498 16 1 0 -0.023658 1.211233 -2.489574 17 6 0 0.709906 -0.690003 -1.778673 18 1 0 -0.030145 -1.092590 -2.482383 19 6 0 2.091719 -1.040403 -2.299815 20 6 0 2.076777 1.282845 -2.184794 21 8 0 2.619040 2.323452 -1.982242 22 8 0 2.640046 -2.099011 -2.266057 23 8 0 2.807643 0.138984 -2.487575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572665 0.000000 3 C 2.529933 1.542503 0.000000 4 C 2.806056 2.477798 1.517502 0.000000 5 C 2.456114 2.916077 2.418525 1.343417 0.000000 6 C 1.572297 2.572436 2.605659 2.408274 1.532759 7 H 3.504481 2.199152 1.095282 2.182368 3.352542 8 H 2.243793 1.097879 2.197856 2.868134 3.463953 9 H 2.200975 1.098949 2.125272 3.397143 3.834740 10 H 1.105229 2.232145 3.353865 3.852946 3.431844 11 H 1.094959 2.217552 3.195568 3.077915 2.615320 12 H 3.748261 3.254518 2.268298 1.087371 2.151797 13 H 3.289593 3.923698 3.457508 2.156502 1.088331 14 H 2.222265 3.538537 3.702732 3.363300 2.216700 15 C 2.479131 2.871693 2.521939 2.913404 2.532071 16 H 2.761193 3.257200 3.281707 3.915483 3.513216 17 C 2.935754 2.421250 1.563839 2.568097 2.944741 18 H 3.292832 2.573918 2.171367 3.487089 3.919270 19 C 4.337690 3.838537 2.598315 3.183714 3.623249 20 C 3.897805 4.291456 3.554468 3.588957 3.102923 21 O 4.498375 5.172857 4.518958 4.242817 3.454160 22 O 5.235668 4.473115 3.078491 3.631260 4.359418 23 O 4.682547 4.630579 3.516114 3.669590 3.643287 6 7 8 9 10 6 C 0.000000 7 H 3.699576 0.000000 8 H 3.416779 2.499955 0.000000 9 H 3.204106 2.533337 1.773737 0.000000 10 H 2.202663 4.273943 2.906341 2.366946 0.000000 11 H 2.156735 4.098525 2.415001 3.015020 1.779740 12 H 3.444619 2.487443 3.344323 4.186898 4.828198 13 H 2.299841 4.311904 4.343110 4.882930 4.216095 14 H 1.097197 4.796252 4.324561 4.101024 2.510103 15 C 1.539755 3.471399 3.934026 3.065205 2.765270 16 H 2.221687 4.163010 4.342061 3.128313 2.591127 17 C 2.552996 2.180255 3.406008 2.461073 3.397520 18 H 3.298491 2.499574 3.523706 2.123487 3.479571 19 C 3.586253 2.833720 4.720625 3.905543 4.841960 20 C 2.574504 4.357963 5.311748 4.521135 4.214119 21 O 3.005379 5.381650 6.150628 5.506471 4.785196 22 O 4.599865 2.889487 5.186781 4.536448 5.822802 23 O 3.525710 4.010327 5.588475 4.800795 5.124711 11 12 13 14 15 11 H 0.000000 12 H 3.828707 0.000000 13 H 3.174086 2.575198 0.000000 14 H 2.539558 4.327195 2.550683 0.000000 15 C 3.418982 3.968604 3.402837 2.174216 0.000000 16 H 3.773017 4.986452 4.355133 2.556304 1.103562 17 C 3.898307 3.462933 3.970146 3.502547 1.547258 18 H 4.330668 4.336836 4.976604 4.187269 2.210061 19 C 5.226505 3.821650 4.454693 4.405887 2.437934 20 C 4.703207 4.482574 3.659127 2.841991 1.538813 21 O 5.138480 5.070011 3.679819 2.862726 2.450291 22 O 6.058577 3.971372 5.132323 5.480476 3.590735 23 O 5.520407 4.362431 4.246632 4.050555 2.378667 16 17 18 19 20 16 H 0.000000 17 C 2.158286 0.000000 18 H 2.303844 1.097707 0.000000 19 C 3.095270 1.517820 2.130343 0.000000 20 C 2.123641 2.434215 3.189102 2.326142 0.000000 21 O 2.911747 3.573114 4.351743 3.419714 1.190772 22 O 4.254761 2.438910 2.861747 1.192666 3.429406 23 O 3.027538 2.364374 3.093516 1.392392 1.390776 21 22 23 21 O 0.000000 22 O 4.431610 0.000000 23 O 2.250074 2.255168 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 -2.357500 0.691074 -0.617622 2 6 0 -2.254284 -0.878073 -0.637685 3 6 0 -1.010045 -1.299815 0.170596 4 6 0 -1.055492 -0.591284 1.511764 5 6 0 -1.037418 0.750714 1.452721 6 6 0 -1.057388 1.301193 0.022364 7 1 0 -0.943202 -2.387788 0.277789 8 1 0 -3.161938 -1.374554 -0.270248 9 1 0 -2.077371 -1.223979 -1.665663 10 1 0 -2.497495 1.105151 -1.632744 11 1 0 -3.196243 1.024794 0.002116 12 1 0 -1.196252 -1.161302 2.426991 13 1 0 -1.061618 1.408136 2.319713 14 1 0 -1.059634 2.397068 -0.031456 15 6 0 0.114319 0.737250 -0.802207 16 1 0 0.082074 1.030611 -1.865574 17 6 0 0.163869 -0.807880 -0.737984 18 1 0 0.044755 -1.268765 -1.727104 19 6 0 1.552921 -1.145238 -0.227590 20 6 0 1.495485 1.179420 -0.287608 21 8 0 1.793039 2.244674 0.153564 22 8 0 1.938383 -2.184147 0.213476 23 8 0 2.236093 0.042780 0.018672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744743 0.8948361 0.6691110 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4585188043 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.006344 0.010784 -0.004883 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.741289621 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 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 -0.000197203 0.001959810 -0.001293962 2 6 -0.006362527 0.008134468 -0.002820354 3 6 0.002898189 -0.006761939 -0.000850785 4 6 0.000840231 0.003645560 -0.003948285 5 6 -0.002702009 -0.001730451 -0.010277744 6 6 -0.004965798 -0.005199555 0.005908668 7 1 -0.000537660 0.001259213 0.000993064 8 1 0.001620259 0.004184082 -0.000320011 9 1 -0.005408010 0.000116122 0.004887514 10 1 0.002447428 -0.004065700 0.003698346 11 1 -0.003445802 -0.001391311 -0.001157953 12 1 0.004123084 0.000755454 -0.003078238 13 1 -0.002363737 -0.000847887 -0.000505915 14 1 0.000991598 -0.003664662 0.001732876 15 6 0.003568123 -0.002320909 -0.031147420 16 1 -0.002759389 0.005057312 0.009183004 17 6 -0.000466259 0.003447912 -0.001296683 18 1 0.000527086 0.000356197 0.001804508 19 6 0.003176361 0.016487962 0.036882775 20 6 -0.003592223 -0.025714687 0.042360438 21 8 0.003891056 0.016693759 -0.014887596 22 8 0.002369270 -0.010691763 -0.014653868 23 8 0.006347932 0.000291015 -0.021212380 ------------------------------------------------------------------- Cartesian Forces: Max 0.042360438 RMS 0.010186874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013827473 RMS 0.003823604 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 7 6 DE= 1.42D-02 DEPred=-6.79D-03 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.53D+00 DXMaxT set to 1.18D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73869. Iteration 1 RMS(Cart)= 0.10223139 RMS(Int)= 0.05553519 Iteration 2 RMS(Cart)= 0.04275180 RMS(Int)= 0.00552066 Iteration 3 RMS(Cart)= 0.00443715 RMS(Int)= 0.00127701 Iteration 4 RMS(Cart)= 0.00003570 RMS(Int)= 0.00127646 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97191 -0.00547 -0.03310 0.00000 -0.03316 2.93875 R2 2.97121 0.00082 -0.02123 0.00000 -0.02111 2.95010 R3 2.08858 -0.00561 -0.00893 0.00000 -0.00893 2.07965 R4 2.06917 -0.00071 -0.00169 0.00000 -0.00169 2.06748 R5 2.91491 0.01171 0.02064 0.00000 0.02054 2.93544 R6 2.07469 -0.00296 -0.00415 0.00000 -0.00415 2.07054 R7 2.07671 -0.00148 -0.00492 0.00000 -0.00492 2.07180 R8 2.86766 -0.00538 -0.00325 0.00000 -0.00354 2.86413 R9 2.06978 -0.00132 -0.00436 0.00000 -0.00436 2.06542 R10 2.95523 -0.00383 -0.00021 0.00000 0.00010 2.95532 R11 2.53869 -0.00680 -0.00574 0.00000 -0.00582 2.53287 R12 2.05483 -0.00083 -0.00164 0.00000 -0.00164 2.05319 R13 2.89649 -0.00991 -0.02295 0.00000 -0.02273 2.87377 R14 2.05665 -0.00201 -0.00338 0.00000 -0.00338 2.05327 R15 2.07340 -0.00364 -0.00631 0.00000 -0.00631 2.06710 R16 2.90972 -0.00027 0.01744 0.00000 0.01720 2.92692 R17 2.08543 -0.00308 -0.01135 0.00000 -0.01135 2.07408 R18 2.92389 -0.00657 -0.01308 0.00000 -0.01245 2.91145 R19 2.90793 -0.00299 -0.02524 0.00000 -0.02558 2.88236 R20 2.07436 -0.00164 -0.00440 0.00000 -0.00440 2.06996 R21 2.86826 0.00238 0.00434 0.00000 0.00494 2.87321 R22 2.25381 0.01016 0.00699 0.00000 0.00699 2.26081 R23 2.63124 0.00061 -0.00469 0.00000 -0.00486 2.62638 R24 2.25023 0.01383 0.00868 0.00000 0.00868 2.25892 R25 2.62819 0.00224 0.00063 0.00000 -0.00007 2.62811 A1 1.91569 -0.00047 -0.00274 0.00000 0.00212 1.91781 A2 1.95025 -0.00130 -0.02040 0.00000 -0.02159 1.92865 A3 1.94077 -0.00096 0.00586 0.00000 0.00501 1.94578 A4 1.91050 0.00230 -0.02890 0.00000 -0.02993 1.88057 A5 1.85954 0.00126 0.06671 0.00000 0.06501 1.92456 A6 1.88455 -0.00066 -0.02031 0.00000 -0.01977 1.86478 A7 1.89553 -0.00109 0.00085 0.00000 0.00603 1.90157 A8 1.97434 -0.00134 -0.03805 0.00000 -0.03885 1.93549 A9 1.91405 -0.00089 0.02692 0.00000 0.02654 1.94059 A10 1.94750 0.00103 -0.05965 0.00000 -0.06042 1.88707 A11 1.84861 0.00368 0.08088 0.00000 0.07950 1.92811 A12 1.87949 -0.00108 -0.00919 0.00000 -0.00916 1.87033 A13 1.88736 0.00024 -0.02862 0.00000 -0.02837 1.85899 A14 1.95207 0.00068 0.00087 0.00000 0.00016 1.95223 A15 1.78755 0.00393 0.07062 0.00000 0.07179 1.85933 A16 1.95964 0.00077 0.01078 0.00000 0.01097 1.97061 A17 1.97044 -0.00669 -0.05382 0.00000 -0.05453 1.91591 A18 1.90024 0.00125 0.00272 0.00000 0.00296 1.90321 A19 2.01215 -0.00089 -0.01499 0.00000 -0.01382 1.99834 A20 2.09786 0.00129 0.01818 0.00000 0.01802 2.11588 A21 2.16808 -0.00043 0.00055 0.00000 0.00041 2.16849 A22 1.98188 0.00369 0.01386 0.00000 0.01543 1.99731 A23 2.17501 -0.00153 -0.00836 0.00000 -0.00875 2.16626 A24 2.12488 -0.00219 -0.00502 0.00000 -0.00539 2.11950 A25 1.82477 0.00177 0.07521 0.00000 0.07627 1.90104 A26 1.94541 -0.00184 -0.00396 0.00000 -0.00511 1.94031 A27 1.84329 0.00607 -0.01714 0.00000 -0.01678 1.82651 A28 1.98724 0.00010 -0.02730 0.00000 -0.02721 1.96003 A29 1.93723 -0.00623 -0.04425 0.00000 -0.04481 1.89242 A30 1.91889 0.00055 0.01882 0.00000 0.01921 1.93810 A31 1.97841 -0.00298 -0.05242 0.00000 -0.05311 1.92530 A32 1.94754 -0.00176 -0.02814 0.00000 -0.02724 1.92029 A33 1.98088 -0.00074 -0.01003 0.00000 -0.00987 1.97101 A34 1.88220 0.00268 0.06324 0.00000 0.06393 1.94613 A35 1.84634 0.00334 0.03235 0.00000 0.03315 1.87949 A36 1.81762 0.00008 0.00292 0.00000 0.00184 1.81946 A37 1.89042 0.00250 0.02113 0.00000 0.02237 1.91279 A38 1.88598 -0.00038 0.01507 0.00000 0.01499 1.90097 A39 2.00611 -0.00102 -0.04968 0.00000 -0.04996 1.95614 A40 1.95887 -0.00220 0.01900 0.00000 0.01932 1.97819 A41 1.83923 -0.00098 -0.01219 0.00000 -0.01311 1.82612 A42 1.88493 0.00193 0.00465 0.00000 0.00485 1.88977 A43 2.23159 0.00388 0.00856 0.00000 0.01258 2.24417 A44 1.89532 0.00392 0.01551 0.00000 0.01808 1.91340 A45 2.11676 -0.00428 0.00419 0.00000 0.00822 2.12498 A46 2.22086 0.00498 0.01753 0.00000 0.02457 2.24543 A47 1.89312 0.00509 0.01610 0.00000 0.01957 1.91268 A48 2.11351 -0.00534 0.00435 0.00000 0.01140 2.12491 A49 1.97914 -0.00800 -0.02542 0.00000 -0.02870 1.95044 D1 0.14883 -0.00014 -0.28352 0.00000 -0.28405 -0.13522 D2 2.32101 -0.00056 -0.38123 0.00000 -0.38124 1.93976 D3 -1.86383 -0.00345 -0.39987 0.00000 -0.40046 -2.26428 D4 2.27168 0.00159 -0.33403 0.00000 -0.33393 1.93775 D5 -1.83933 0.00117 -0.43173 0.00000 -0.43112 -2.27045 D6 0.25902 -0.00172 -0.45037 0.00000 -0.45033 -0.19131 D7 -1.90431 -0.00082 -0.36936 0.00000 -0.37006 -2.27437 D8 0.26787 -0.00123 -0.46707 0.00000 -0.46725 -0.19938 D9 2.36622 -0.00412 -0.48571 0.00000 -0.48646 1.87975 D10 -1.07639 0.00139 0.22227 0.00000 0.22200 -0.85439 D11 3.05228 0.00118 0.20761 0.00000 0.20775 -3.02315 D12 0.96890 -0.00218 0.19750 0.00000 0.19757 1.16646 D13 3.06031 0.00180 0.26677 0.00000 0.26616 -2.95671 D14 0.90581 0.00159 0.25210 0.00000 0.25192 1.15772 D15 -1.17758 -0.00177 0.24199 0.00000 0.24173 -0.93585 D16 1.02672 0.00073 0.27071 0.00000 0.27054 1.29726 D17 -1.12779 0.00052 0.25605 0.00000 0.25629 -0.87150 D18 3.07200 -0.00285 0.24593 0.00000 0.24611 -2.96508 D19 0.87339 -0.00220 0.18440 0.00000 0.18454 1.05792 D20 3.03993 -0.00061 0.17873 0.00000 0.17874 -3.06451 D21 -1.21108 0.00335 0.22494 0.00000 0.22465 -0.98644 D22 -1.31461 -0.00042 0.26750 0.00000 0.26753 -1.04708 D23 0.85194 0.00117 0.26183 0.00000 0.26173 1.11367 D24 2.88411 0.00513 0.30804 0.00000 0.30764 -3.09144 D25 2.92814 -0.00184 0.26632 0.00000 0.26639 -3.08866 D26 -1.18850 -0.00024 0.26065 0.00000 0.26059 -0.92791 D27 0.84367 0.00372 0.30686 0.00000 0.30650 1.15017 D28 -1.06237 0.00283 0.04389 0.00000 0.04274 -1.01964 D29 1.97547 0.00250 0.11520 0.00000 0.11450 2.08996 D30 3.05882 0.00127 0.05598 0.00000 0.05542 3.11424 D31 -0.18653 0.00095 0.12729 0.00000 0.12718 -0.05934 D32 0.90257 0.00417 0.08442 0.00000 0.08419 0.98676 D33 -2.34278 0.00385 0.15573 0.00000 0.15595 -2.18682 D34 1.13878 -0.00339 -0.01649 0.00000 -0.01500 1.12378 D35 -0.98727 -0.00198 -0.06306 0.00000 -0.06211 -1.04938 D36 -3.09332 -0.00351 -0.04766 0.00000 -0.04670 -3.14002 D37 -0.88654 -0.00292 0.00415 0.00000 0.00414 -0.88240 D38 -3.01260 -0.00151 -0.04241 0.00000 -0.04296 -3.05556 D39 1.16454 -0.00304 -0.02702 0.00000 -0.02756 1.13698 D40 -3.07527 -0.00006 0.02518 0.00000 0.02564 -3.04963 D41 1.08186 0.00135 -0.02138 0.00000 -0.02146 1.06040 D42 -1.02419 -0.00018 -0.00599 0.00000 -0.00605 -1.03025 D43 0.05957 -0.00073 -0.08451 0.00000 -0.08434 -0.02477 D44 -3.13842 -0.00136 -0.01211 0.00000 -0.01137 3.13340 D45 -2.97356 -0.00050 -0.15914 0.00000 -0.15971 -3.13327 D46 0.11164 -0.00114 -0.08674 0.00000 -0.08674 0.02490 D47 0.99749 0.00148 -0.00324 0.00000 -0.00178 0.99571 D48 3.12476 0.00046 0.02721 0.00000 0.02802 -3.13041 D49 -0.98204 -0.00372 -0.00022 0.00000 -0.00026 -0.98230 D50 -2.08952 0.00208 -0.07341 0.00000 -0.07244 -2.16196 D51 0.03774 0.00106 -0.04296 0.00000 -0.04264 -0.00489 D52 2.21413 -0.00312 -0.07039 0.00000 -0.07092 2.14322 D53 1.07594 0.00048 0.04588 0.00000 0.04501 1.12095 D54 -1.05316 0.00048 0.02136 0.00000 0.01982 -1.03334 D55 -3.10027 0.00209 0.04266 0.00000 0.04209 -3.05818 D56 3.04376 0.00290 0.10370 0.00000 0.10403 -3.13540 D57 0.91466 0.00289 0.07918 0.00000 0.07884 0.99350 D58 -1.13245 0.00451 0.10048 0.00000 0.10111 -1.03134 D59 -1.02491 -0.00117 0.05080 0.00000 0.05081 -0.97410 D60 3.12918 -0.00118 0.02628 0.00000 0.02562 -3.12839 D61 1.08207 0.00044 0.04758 0.00000 0.04789 1.12996 D62 -0.00738 -0.00035 -0.07118 0.00000 -0.07109 -0.07846 D63 2.07329 -0.00053 -0.02463 0.00000 -0.02421 2.04908 D64 -2.16261 0.00006 -0.01663 0.00000 -0.01635 -2.17896 D65 -2.19103 0.00270 -0.02887 0.00000 -0.02951 -2.22054 D66 -0.11036 0.00253 0.01768 0.00000 0.01737 -0.09299 D67 1.93693 0.00311 0.02568 0.00000 0.02523 1.96215 D68 2.13604 -0.00217 -0.09635 0.00000 -0.09641 2.03963 D69 -2.06647 -0.00234 -0.04980 0.00000 -0.04953 -2.11601 D70 -0.01919 -0.00176 -0.04180 0.00000 -0.04167 -0.06086 D71 -0.65895 -0.00946 -0.31075 0.00000 -0.31034 -0.96929 D72 2.12846 0.00388 0.02448 0.00000 0.02456 2.15302 D73 1.52093 -0.01129 -0.36051 0.00000 -0.36022 1.16072 D74 -1.97485 0.00205 -0.02528 0.00000 -0.02531 -2.00016 D75 -2.78038 -0.00694 -0.27302 0.00000 -0.27297 -3.05335 D76 0.00703 0.00640 0.06221 0.00000 0.06193 0.06896 D77 0.78762 0.00710 0.28038 0.00000 0.28010 1.06772 D78 -2.05426 -0.00514 0.01900 0.00000 0.01871 -2.03555 D79 2.86744 0.00895 0.27159 0.00000 0.27162 3.13907 D80 0.02557 -0.00329 0.01021 0.00000 0.01023 0.03580 D81 -1.31901 0.00683 0.28954 0.00000 0.28955 -1.02946 D82 2.12230 -0.00541 0.02815 0.00000 0.02816 2.15047 D83 -0.02265 0.00804 0.03041 0.00000 0.03051 0.00787 D84 -2.88798 -0.00478 -0.21038 0.00000 -0.21051 -3.09849 D85 0.00961 -0.00923 -0.05934 0.00000 -0.05934 -0.04974 D86 2.82291 0.00544 0.25054 0.00000 0.25123 3.07414 Item Value Threshold Converged? Maximum Force 0.013827 0.000450 NO RMS Force 0.003824 0.000300 NO Maximum Displacement 0.624553 0.001800 NO RMS Displacement 0.137892 0.001200 NO Predicted change in Energy=-2.896189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152866 0.754619 -0.092716 2 6 0 -1.090133 -0.798414 -0.042268 3 6 0 0.354457 -1.256311 -0.383516 4 6 0 1.258851 -0.650336 0.670999 5 6 0 1.211001 0.687254 0.742159 6 6 0 0.283807 1.338463 -0.272168 7 1 0 0.434073 -2.345037 -0.437635 8 1 0 -1.336802 -1.167145 0.959584 9 1 0 -1.808968 -1.246829 -0.738097 10 1 0 -1.759837 1.088311 -0.947902 11 1 0 -1.619592 1.166240 0.807126 12 1 0 1.861922 -1.276120 1.323065 13 1 0 1.788262 1.281173 1.445442 14 1 0 0.279971 2.429278 -0.190681 15 6 0 0.715423 0.888138 -1.689870 16 1 0 0.068483 1.346665 -2.448717 17 6 0 0.694438 -0.649499 -1.784210 18 1 0 -0.023098 -1.029457 -2.519482 19 6 0 2.093730 -1.025063 -2.245357 20 6 0 2.156064 1.264866 -2.020178 21 8 0 2.670956 2.343295 -1.992260 22 8 0 2.543241 -2.113859 -2.454538 23 8 0 2.870034 0.121712 -2.363101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555117 0.000000 3 C 2.529907 1.553370 0.000000 4 C 2.893707 2.459350 1.515631 0.000000 5 C 2.507872 2.849166 2.403800 1.340336 0.000000 6 C 1.561124 2.550845 2.598123 2.407405 1.520731 7 H 3.499316 2.207162 1.092974 2.186627 3.345193 8 H 2.198714 1.095681 2.161533 2.662290 3.158697 9 H 2.202902 1.096348 2.192310 3.428245 3.879697 10 H 1.100504 2.197364 3.207183 3.841382 3.441371 11 H 1.094066 2.204917 3.344137 3.406452 2.871569 12 H 3.900933 3.287394 2.277117 1.086503 2.148484 13 H 3.360568 3.850080 3.440888 2.147269 1.086543 14 H 2.206151 3.509587 3.691382 3.344357 2.184413 15 C 2.461551 2.969694 2.536833 2.869829 2.490124 16 H 2.718999 3.425601 3.335014 3.890709 3.452805 17 C 2.871451 2.498245 1.563890 2.519249 2.904529 18 H 3.216908 2.707126 2.180909 3.459233 3.886952 19 C 4.282700 3.878395 2.558319 3.056563 3.554784 20 C 3.863222 4.325163 3.504395 3.422780 2.976120 21 O 4.555632 5.274333 4.572897 4.248390 3.514398 22 O 5.240952 4.555310 3.132937 3.682464 4.454208 23 O 4.662505 4.681433 3.485087 3.521042 3.565792 6 7 8 9 10 6 C 0.000000 7 H 3.690276 0.000000 8 H 3.228260 2.544730 0.000000 9 H 3.358651 2.515466 1.763919 0.000000 10 H 2.166951 4.106275 2.984048 2.345061 0.000000 11 H 2.194873 4.253944 2.355398 2.871668 1.762346 12 H 3.445470 2.506272 3.221153 4.210068 4.885178 13 H 2.284042 4.304556 3.999543 4.909042 4.284191 14 H 1.093861 4.783181 4.107472 4.263460 2.555855 15 C 1.548859 3.478602 3.931339 3.440422 2.591814 16 H 2.187189 4.219807 4.462127 3.630048 2.379485 17 C 2.531182 2.180804 3.452868 2.778164 3.121356 18 H 3.278972 2.504764 3.721381 2.531781 3.157700 19 C 3.571491 2.786512 4.696848 4.189518 4.582545 20 C 2.562479 4.301289 5.195553 4.865575 4.063893 21 O 3.109161 5.422265 6.090870 5.876362 4.722034 22 O 4.667581 2.927444 5.254258 4.758112 5.571385 23 O 3.541335 3.965624 5.513516 5.138735 4.936883 11 12 13 14 15 11 H 0.000000 12 H 4.283953 0.000000 13 H 3.469024 2.561279 0.000000 14 H 2.489824 4.303948 2.503993 0.000000 15 C 3.429960 3.882814 3.337010 2.193695 0.000000 16 H 3.671874 4.931709 4.257510 2.513066 1.097555 17 C 3.920034 3.377992 3.918494 3.491416 1.540671 18 H 4.293740 4.287110 4.933625 4.180671 2.216042 19 C 5.282823 3.584745 4.362800 4.409522 2.422526 20 C 4.717940 4.209561 3.485120 2.867514 1.525278 21 O 5.256503 4.974543 3.704733 2.994977 2.456223 22 O 6.223076 3.928904 5.225522 5.557655 3.596891 23 O 5.594473 4.069158 4.125479 4.093006 2.383904 16 17 18 19 20 16 H 0.000000 17 C 2.195008 0.000000 18 H 2.378938 1.095377 0.000000 19 C 3.125392 1.520435 2.134508 0.000000 20 C 2.132681 2.420087 3.203430 2.301818 0.000000 21 O 2.823914 3.592593 4.348717 3.426818 1.195368 22 O 4.254373 2.451889 2.786797 1.196367 3.428463 23 O 3.058844 2.379727 3.117668 1.389822 1.390737 21 22 23 21 O 0.000000 22 O 4.482883 0.000000 23 O 2.261103 2.261180 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 -2.336892 0.672202 -0.703490 2 6 0 -2.350118 -0.867417 -0.484888 3 6 0 -1.018609 -1.292163 0.193075 4 6 0 -0.960082 -0.564246 1.521174 5 6 0 -1.015506 0.771537 1.425711 6 6 0 -1.092137 1.297808 0.001004 7 1 0 -0.944138 -2.377429 0.299106 8 1 0 -3.176103 -1.161761 0.172095 9 1 0 -2.484945 -1.401112 -1.433028 10 1 0 -2.269387 0.908672 -1.776166 11 1 0 -3.255429 1.137365 -0.333500 12 1 0 -0.909430 -1.108536 2.460148 13 1 0 -0.992941 1.444904 2.278145 14 1 0 -1.124541 2.390539 -0.036685 15 6 0 0.121938 0.749779 -0.789343 16 1 0 0.100499 1.116881 -1.823463 17 6 0 0.134191 -0.789945 -0.736754 18 1 0 0.026384 -1.258689 -1.720882 19 6 0 1.506923 -1.144502 -0.187557 20 6 0 1.459997 1.156827 -0.180752 21 8 0 1.865606 2.254137 0.064800 22 8 0 1.966954 -2.227457 0.028951 23 8 0 2.208915 0.019556 0.101891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795914 0.8938329 0.6638131 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0103333093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002123 0.002192 -0.001044 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.004272 -0.008595 0.003846 Ang= 1.18 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757235600 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0092 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 -0.001317504 0.002191749 -0.001425670 2 6 -0.000217014 0.000114510 0.000981018 3 6 -0.000318524 -0.000509383 -0.000259217 4 6 0.000398600 0.000980341 -0.002777947 5 6 -0.001377262 -0.000128786 -0.003155788 6 6 -0.002229561 -0.002004621 0.005475809 7 1 -0.000183347 0.000061328 0.001068761 8 1 -0.000783203 0.000517078 -0.000991344 9 1 0.000069408 0.000210673 -0.000510252 10 1 -0.000266183 -0.000605330 0.002639826 11 1 0.000681283 -0.000600603 0.000585927 12 1 0.000412239 0.000294730 -0.000408918 13 1 -0.000674734 -0.000054838 -0.000015587 14 1 0.000593461 -0.000939455 -0.001640626 15 6 0.003579695 -0.000745598 -0.005662045 16 1 0.000239397 0.001365561 0.001573034 17 6 0.001374982 -0.000073556 0.002626540 18 1 0.000125705 0.000082932 0.000080205 19 6 -0.001262745 0.002844807 0.003936111 20 6 -0.003120107 -0.004283633 0.002391429 21 8 0.001505647 0.002621564 -0.001127341 22 8 0.000937376 -0.001579056 -0.001830641 23 8 0.001832392 0.000239587 -0.001553285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662045 RMS 0.001813942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657162 RMS 0.000817605 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00487 0.00766 0.01124 0.01167 Eigenvalues --- 0.01767 0.01937 0.02210 0.03000 0.03290 Eigenvalues --- 0.03760 0.03945 0.04145 0.04690 0.04812 Eigenvalues --- 0.05124 0.05216 0.05220 0.05274 0.05890 Eigenvalues --- 0.06140 0.06874 0.07564 0.07794 0.08031 Eigenvalues --- 0.08169 0.08735 0.08994 0.10586 0.10831 Eigenvalues --- 0.13798 0.15945 0.15994 0.16402 0.18890 Eigenvalues --- 0.19106 0.22663 0.24351 0.24986 0.25371 Eigenvalues --- 0.27111 0.27483 0.27661 0.28681 0.29849 Eigenvalues --- 0.31578 0.32801 0.34192 0.37041 0.37226 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37236 0.37314 0.38519 0.39878 0.40954 Eigenvalues --- 0.56409 0.80223 0.94572 RFO step: Lambda=-9.92004682D-04 EMin= 3.68550328D-03 Quartic linear search produced a step of -0.02061. Iteration 1 RMS(Cart)= 0.02182163 RMS(Int)= 0.00036082 Iteration 2 RMS(Cart)= 0.00041417 RMS(Int)= 0.00009426 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93875 0.00012 -0.00024 0.00229 0.00211 2.94085 R2 2.95010 0.00040 -0.00016 -0.00491 -0.00505 2.94505 R3 2.07965 -0.00209 -0.00007 -0.00228 -0.00235 2.07730 R4 2.06748 -0.00003 -0.00001 -0.00013 -0.00014 2.06735 R5 2.93544 0.00145 0.00015 0.00110 0.00127 2.93672 R6 2.07054 -0.00090 -0.00003 -0.00194 -0.00197 2.06857 R7 2.07180 0.00019 -0.00004 0.00108 0.00105 2.07284 R8 2.86413 -0.00233 -0.00002 -0.00506 -0.00509 2.85904 R9 2.06542 -0.00013 -0.00003 0.00017 0.00013 2.06556 R10 2.95532 -0.00106 -0.00001 -0.00565 -0.00569 2.94963 R11 2.53287 -0.00175 -0.00004 -0.00159 -0.00159 2.53128 R12 2.05319 -0.00019 -0.00001 -0.00024 -0.00025 2.05294 R13 2.87377 -0.00366 -0.00017 -0.01314 -0.01326 2.86050 R14 2.05327 -0.00040 -0.00002 -0.00056 -0.00058 2.05269 R15 2.06710 -0.00106 -0.00005 -0.00228 -0.00233 2.06477 R16 2.92692 0.00189 0.00013 0.01073 0.01082 2.93774 R17 2.07408 -0.00066 -0.00008 0.00002 -0.00006 2.07402 R18 2.91145 -0.00087 -0.00011 -0.00111 -0.00137 2.91007 R19 2.88236 -0.00101 -0.00018 -0.00354 -0.00383 2.87853 R20 2.06996 -0.00017 -0.00003 -0.00007 -0.00010 2.06986 R21 2.87321 0.00003 0.00002 -0.00131 -0.00121 2.87200 R22 2.26081 0.00211 0.00005 0.00013 0.00018 2.26098 R23 2.62638 0.00014 -0.00003 -0.00099 -0.00091 2.62547 R24 2.25892 0.00299 0.00006 0.00110 0.00116 2.26008 R25 2.62811 -0.00004 0.00002 -0.00174 -0.00173 2.62638 A1 1.91781 -0.00086 -0.00012 -0.00351 -0.00398 1.91383 A2 1.92865 -0.00013 -0.00012 0.00537 0.00538 1.93404 A3 1.94578 0.00012 0.00006 -0.00572 -0.00566 1.94012 A4 1.88057 0.00088 -0.00019 0.00901 0.00892 1.88949 A5 1.92456 0.00030 0.00052 -0.00708 -0.00650 1.91806 A6 1.86478 -0.00026 -0.00016 0.00259 0.00241 1.86719 A7 1.90157 0.00007 -0.00010 0.00612 0.00570 1.90727 A8 1.93549 -0.00043 -0.00026 -0.00126 -0.00154 1.93395 A9 1.94059 -0.00004 0.00020 -0.00434 -0.00399 1.93660 A10 1.88707 0.00020 -0.00042 0.00924 0.00891 1.89599 A11 1.92811 0.00023 0.00062 -0.00891 -0.00818 1.91992 A12 1.87033 -0.00003 -0.00007 -0.00073 -0.00083 1.86950 A13 1.85899 0.00009 -0.00021 0.01068 0.01035 1.86934 A14 1.95223 -0.00022 0.00002 -0.00100 -0.00088 1.95135 A15 1.85933 0.00140 0.00049 -0.00231 -0.00183 1.85750 A16 1.97061 0.00026 0.00007 -0.00506 -0.00495 1.96566 A17 1.91591 -0.00177 -0.00038 -0.01050 -0.01082 1.90509 A18 1.90321 0.00026 0.00001 0.00796 0.00792 1.91113 A19 1.99834 0.00002 -0.00013 0.00220 0.00196 2.00030 A20 2.11588 0.00020 0.00014 -0.00048 -0.00029 2.11559 A21 2.16849 -0.00023 0.00001 -0.00189 -0.00183 2.16665 A22 1.99731 0.00102 0.00007 0.00056 0.00059 1.99790 A23 2.16626 -0.00028 -0.00005 0.00184 0.00180 2.16806 A24 2.11950 -0.00074 -0.00003 -0.00230 -0.00231 2.11718 A25 1.90104 0.00040 0.00053 -0.00581 -0.00538 1.89567 A26 1.94031 -0.00038 -0.00001 0.00584 0.00599 1.94630 A27 1.82651 0.00209 -0.00013 0.01359 0.01344 1.83994 A28 1.96003 0.00046 -0.00020 0.00646 0.00621 1.96624 A29 1.89242 -0.00186 -0.00031 -0.00247 -0.00273 1.88970 A30 1.93810 -0.00063 0.00013 -0.01732 -0.01723 1.92087 A31 1.92530 -0.00048 -0.00037 -0.00581 -0.00617 1.91914 A32 1.92029 -0.00109 -0.00022 -0.00059 -0.00087 1.91943 A33 1.97101 0.00062 -0.00008 0.00107 0.00103 1.97203 A34 1.94613 0.00095 0.00045 0.01095 0.01138 1.95751 A35 1.87949 -0.00009 0.00022 -0.00490 -0.00469 1.87480 A36 1.81946 0.00018 0.00004 -0.00007 -0.00001 1.81945 A37 1.91279 0.00074 0.00013 0.00051 0.00055 1.91334 A38 1.90097 -0.00028 0.00011 -0.00206 -0.00194 1.89903 A39 1.95614 0.00019 -0.00036 0.00547 0.00517 1.96131 A40 1.97819 -0.00038 0.00013 -0.00352 -0.00341 1.97477 A41 1.82612 -0.00052 -0.00007 -0.00155 -0.00153 1.82459 A42 1.88977 0.00024 0.00003 0.00138 0.00138 1.89115 A43 2.24417 0.00029 -0.00002 0.00294 0.00239 2.24655 A44 1.91340 0.00086 0.00006 0.00311 0.00292 1.91632 A45 2.12498 -0.00111 -0.00005 -0.00423 -0.00481 2.12017 A46 2.24543 0.00021 -0.00002 0.00117 0.00125 2.24667 A47 1.91268 0.00088 0.00005 0.00335 0.00332 1.91600 A48 2.12491 -0.00108 -0.00011 -0.00465 -0.00467 2.12024 A49 1.95044 -0.00144 -0.00012 -0.00404 -0.00403 1.94641 D1 -0.13522 0.00034 -0.00206 0.04735 0.04531 -0.08992 D2 1.93976 0.00038 -0.00278 0.06178 0.05895 1.99872 D3 -2.26428 0.00004 -0.00290 0.05721 0.05432 -2.20997 D4 1.93775 0.00082 -0.00244 0.05960 0.05717 1.99492 D5 -2.27045 0.00085 -0.00316 0.07403 0.07081 -2.19964 D6 -0.19131 0.00051 -0.00328 0.06945 0.06618 -0.12514 D7 -2.27437 0.00048 -0.00268 0.06269 0.06006 -2.21432 D8 -0.19938 0.00052 -0.00340 0.07712 0.07370 -0.12569 D9 1.87975 0.00017 -0.00352 0.07255 0.06906 1.94882 D10 -0.85439 0.00018 0.00163 -0.03728 -0.03559 -0.88998 D11 -3.02315 -0.00043 0.00151 -0.04537 -0.04377 -3.06692 D12 1.16646 -0.00072 0.00144 -0.03588 -0.03441 1.13206 D13 -2.95671 0.00030 0.00196 -0.04723 -0.04524 -3.00195 D14 1.15772 -0.00031 0.00184 -0.05532 -0.05341 1.10431 D15 -0.93585 -0.00060 0.00177 -0.04583 -0.04405 -0.97990 D16 1.29726 -0.00005 0.00198 -0.05165 -0.04967 1.24759 D17 -0.87150 -0.00066 0.00186 -0.05974 -0.05784 -0.92934 D18 -2.96508 -0.00095 0.00179 -0.05025 -0.04848 -3.01356 D19 1.05792 -0.00085 0.00134 -0.04023 -0.03896 1.01896 D20 -3.06451 -0.00061 0.00130 -0.03989 -0.03862 -3.10313 D21 -0.98644 0.00046 0.00165 -0.03221 -0.03063 -1.01707 D22 -1.04708 -0.00050 0.00195 -0.04776 -0.04584 -1.09292 D23 1.11367 -0.00025 0.00191 -0.04742 -0.04550 1.06817 D24 -3.09144 0.00082 0.00225 -0.03974 -0.03751 -3.12895 D25 -3.08866 -0.00071 0.00194 -0.04733 -0.04545 -3.13411 D26 -0.92791 -0.00046 0.00190 -0.04699 -0.04511 -0.97301 D27 1.15017 0.00061 0.00224 -0.03931 -0.03711 1.11305 D28 -1.01964 0.00054 0.00034 0.01454 0.01500 -1.00464 D29 2.08996 0.00015 0.00085 0.00903 0.00996 2.09993 D30 3.11424 0.00059 0.00042 0.01153 0.01201 3.12625 D31 -0.05934 0.00021 0.00093 0.00602 0.00698 -0.05237 D32 0.98676 0.00135 0.00062 0.01236 0.01296 0.99972 D33 -2.18682 0.00097 0.00113 0.00684 0.00792 -2.17890 D34 1.12378 -0.00060 -0.00015 -0.01017 -0.01048 1.11330 D35 -1.04938 -0.00043 -0.00048 -0.00474 -0.00528 -1.05466 D36 -3.14002 -0.00066 -0.00037 -0.00853 -0.00896 3.13420 D37 -0.88240 -0.00057 0.00003 -0.01627 -0.01629 -0.89869 D38 -3.05556 -0.00040 -0.00030 -0.01083 -0.01109 -3.06665 D39 1.13698 -0.00064 -0.00019 -0.01463 -0.01477 1.12221 D40 -3.04963 0.00010 0.00017 -0.00831 -0.00821 -3.05784 D41 1.06040 0.00027 -0.00015 -0.00288 -0.00301 1.05738 D42 -1.03025 0.00003 -0.00004 -0.00667 -0.00669 -1.03694 D43 -0.02477 -0.00016 -0.00062 -0.00332 -0.00391 -0.02868 D44 3.13340 -0.00033 -0.00010 -0.01016 -0.01027 3.12312 D45 -3.13327 0.00022 -0.00115 0.00235 0.00126 -3.13201 D46 0.02490 0.00005 -0.00063 -0.00449 -0.00511 0.01979 D47 0.99571 0.00055 -0.00005 0.01417 0.01405 1.00976 D48 -3.13041 0.00067 0.00018 0.02188 0.02209 -3.10832 D49 -0.98230 -0.00114 0.00000 0.00246 0.00244 -0.97986 D50 -2.16196 0.00072 -0.00056 0.02085 0.02025 -2.14171 D51 -0.00489 0.00084 -0.00032 0.02856 0.02829 0.02340 D52 2.14322 -0.00097 -0.00050 0.00914 0.00864 2.15185 D53 1.12095 0.00028 0.00035 0.00065 0.00105 1.12200 D54 -1.03334 0.00015 0.00019 -0.00884 -0.00854 -1.04188 D55 -3.05818 0.00025 0.00032 -0.00903 -0.00860 -3.06678 D56 -3.13540 0.00094 0.00075 -0.00036 0.00034 -3.13506 D57 0.99350 0.00081 0.00058 -0.00985 -0.00925 0.98424 D58 -1.03134 0.00091 0.00072 -0.01003 -0.00931 -1.04065 D59 -0.97410 -0.00018 0.00037 -0.00533 -0.00490 -0.97900 D60 -3.12839 -0.00031 0.00021 -0.01482 -0.01450 3.14030 D61 1.12996 -0.00021 0.00034 -0.01501 -0.01455 1.11541 D62 -0.07846 -0.00022 -0.00052 0.01778 0.01731 -0.06116 D63 2.04908 -0.00030 -0.00019 0.01308 0.01287 2.06196 D64 -2.17896 -0.00053 -0.00013 0.01195 0.01181 -2.16715 D65 -2.22054 0.00050 -0.00020 0.01809 0.01796 -2.20258 D66 -0.09299 0.00042 0.00014 0.01340 0.01353 -0.07947 D67 1.96215 0.00019 0.00020 0.01227 0.01246 1.97461 D68 2.03963 0.00005 -0.00070 0.01870 0.01807 2.05770 D69 -2.11601 -0.00002 -0.00037 0.01401 0.01363 -2.10237 D70 -0.06086 -0.00026 -0.00031 0.01288 0.01257 -0.04829 D71 -0.96929 -0.00086 -0.00227 -0.00088 -0.00318 -0.97246 D72 2.15302 -0.00029 0.00018 -0.00866 -0.00856 2.14446 D73 1.16072 -0.00113 -0.00263 -0.01094 -0.01354 1.14718 D74 -2.00016 -0.00056 -0.00018 -0.01873 -0.01892 -2.01908 D75 -3.05335 0.00001 -0.00199 -0.00069 -0.00267 -3.05602 D76 0.06896 0.00058 0.00046 -0.00847 -0.00805 0.06091 D77 1.06772 0.00038 0.00205 0.03867 0.04080 1.10852 D78 -2.03555 -0.00075 0.00014 -0.01599 -0.01583 -2.05138 D79 3.13907 0.00105 0.00198 0.04119 0.04321 -3.10090 D80 0.03580 -0.00007 0.00007 -0.01347 -0.01341 0.02239 D81 -1.02946 0.00044 0.00211 0.03694 0.03909 -0.99037 D82 2.15047 -0.00068 0.00021 -0.01772 -0.01754 2.13293 D83 0.00787 0.00042 0.00022 0.00853 0.00874 0.01661 D84 -3.09849 -0.00065 -0.00153 -0.04189 -0.04323 3.14146 D85 -0.04974 -0.00061 -0.00043 0.00021 -0.00019 -0.04993 D86 3.07414 -0.00008 0.00181 -0.00687 -0.00504 3.06910 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.102673 0.001800 NO RMS Displacement 0.021812 0.001200 NO Predicted change in Energy=-5.440700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152844 0.761390 -0.071260 2 6 0 -1.097245 -0.793786 -0.057280 3 6 0 0.350352 -1.258361 -0.379279 4 6 0 1.256787 -0.647519 0.666773 5 6 0 1.207071 0.689264 0.735989 6 6 0 0.281940 1.335406 -0.272952 7 1 0 0.427842 -2.347958 -0.418298 8 1 0 -1.379305 -1.184137 0.925728 9 1 0 -1.798393 -1.218036 -0.786387 10 1 0 -1.786895 1.122171 -0.893570 11 1 0 -1.582042 1.149576 0.857137 12 1 0 1.861465 -1.269804 1.320472 13 1 0 1.779238 1.286187 1.440415 14 1 0 0.289241 2.426336 -0.212479 15 6 0 0.714444 0.877296 -1.694152 16 1 0 0.064130 1.336273 -2.449791 17 6 0 0.705277 -0.660406 -1.776713 18 1 0 -0.003320 -1.047623 -2.516771 19 6 0 2.111158 -1.026982 -2.222690 20 6 0 2.148867 1.262332 -2.032489 21 8 0 2.656215 2.345269 -2.017575 22 8 0 2.562910 -2.109331 -2.459255 23 8 0 2.876525 0.124387 -2.359892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556233 0.000000 3 C 2.536507 1.554043 0.000000 4 C 2.887220 2.467208 1.512936 0.000000 5 C 2.495206 2.852821 2.402297 1.339496 0.000000 6 C 1.558454 2.546002 2.596847 2.401125 1.513714 7 H 3.505289 2.207187 1.093045 2.180830 3.341300 8 H 2.197805 1.094640 2.168010 2.702591 3.199214 9 H 2.201424 1.096902 2.187343 3.430932 3.871465 10 H 1.099261 2.201338 3.240255 3.851035 3.436088 11 H 1.093993 2.201782 3.325812 3.365224 2.829437 12 H 3.892137 3.298296 2.274367 1.086369 2.146578 13 H 3.340311 3.852731 3.439146 2.147253 1.086236 14 H 2.207170 3.509362 3.688976 3.340331 2.181610 15 C 2.476687 2.958730 2.534262 2.862370 2.486690 16 H 2.732933 3.407353 3.331827 3.882117 3.445886 17 C 2.895287 2.494660 1.560879 2.504986 2.896045 18 H 3.251839 2.703738 2.176780 3.447159 3.881014 19 C 4.298911 3.877787 2.559715 3.036929 3.537889 20 C 3.872810 4.320453 3.510221 3.424814 2.979909 21 O 4.561332 5.271137 4.581175 4.256865 3.524838 22 O 5.267864 4.571310 3.153707 3.689838 4.458701 23 O 4.677545 4.683579 3.495193 3.518535 3.562393 6 7 8 9 10 6 C 0.000000 7 H 3.689117 0.000000 8 H 3.247255 2.535087 0.000000 9 H 3.333387 2.523556 1.762987 0.000000 10 H 2.170417 4.144000 2.965642 2.342688 0.000000 11 H 2.187706 4.230733 2.343506 2.890253 1.762864 12 H 3.438171 2.498201 3.265846 4.223280 4.892244 13 H 2.275950 4.299778 4.042747 4.901962 4.265171 14 H 1.092629 4.780737 4.137038 4.238990 2.544616 15 C 1.554586 3.480259 3.936631 3.395409 2.637724 16 H 2.187709 4.222891 4.453100 3.572170 2.427747 17 C 2.534518 2.184054 3.452965 2.749557 3.188800 18 H 3.285564 2.506064 3.709821 2.499111 3.244061 19 C 3.567688 2.798993 4.703251 4.169420 4.645453 20 C 2.566462 4.312972 5.213853 4.825542 4.099634 21 O 3.114597 5.435964 6.115976 5.835795 4.743478 22 O 4.674287 2.963269 5.277799 4.755403 5.640459 23 O 3.543129 3.984762 5.533501 5.112033 4.989304 11 12 13 14 15 11 H 0.000000 12 H 4.233889 0.000000 13 H 3.414246 2.560125 0.000000 14 H 2.505174 4.299218 2.500417 0.000000 15 C 3.443408 3.874746 3.335639 2.185332 0.000000 16 H 3.698717 4.923102 4.251800 2.498895 1.097523 17 C 3.930016 3.361650 3.910567 3.485382 1.539944 18 H 4.324731 4.272145 4.927830 4.178965 2.212962 19 C 5.278491 3.560240 4.345027 4.391553 2.420008 20 C 4.720416 4.211492 3.492600 2.850534 1.523251 21 O 5.258942 4.984269 3.721348 2.977836 2.455611 22 O 6.228929 3.934866 5.229829 5.548860 3.594739 23 O 5.592773 4.064382 4.122639 4.074848 2.384256 16 17 18 19 20 16 H 0.000000 17 C 2.202460 0.000000 18 H 2.385791 1.095323 0.000000 19 C 3.134785 1.519795 2.134931 0.000000 20 C 2.127378 2.417912 3.194109 2.297512 0.000000 21 O 2.814923 3.591415 4.339821 3.422169 1.195984 22 O 4.256310 2.452763 2.777781 1.196462 3.423693 23 O 3.063710 2.381243 3.113154 1.389339 1.389820 21 22 23 21 O 0.000000 22 O 4.477415 0.000000 23 O 2.257883 2.257814 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 -2.355064 0.675440 -0.680747 2 6 0 -2.343992 -0.870973 -0.506544 3 6 0 -1.020034 -1.299939 0.184957 4 6 0 -0.957238 -0.577644 1.512859 5 6 0 -1.019035 0.757541 1.425040 6 6 0 -1.100560 1.289778 0.010329 7 1 0 -0.951689 -2.385470 0.293123 8 1 0 -3.184490 -1.198442 0.113588 9 1 0 -2.441864 -1.375680 -1.475505 10 1 0 -2.330410 0.948762 -1.745201 11 1 0 -3.264450 1.113832 -0.259264 12 1 0 -0.903386 -1.125197 2.449599 13 1 0 -1.003776 1.427335 2.280056 14 1 0 -1.116121 2.381611 -0.028368 15 6 0 0.118387 0.745364 -0.786238 16 1 0 0.090162 1.120820 -1.817157 17 6 0 0.139525 -0.793367 -0.728910 18 1 0 0.043247 -1.262282 -1.714091 19 6 0 1.509910 -1.135524 -0.167882 20 6 0 1.455158 1.161265 -0.185933 21 8 0 1.858197 2.261725 0.052651 22 8 0 1.993925 -2.213511 0.019715 23 8 0 2.210433 0.032169 0.107839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840583 0.8913608 0.6620973 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0587589413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001842 -0.000234 -0.002499 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757837433 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0091 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 -0.000520306 0.001384420 -0.001482442 2 6 -0.000807703 0.000115477 -0.000189395 3 6 -0.000142446 -0.000052190 0.000159521 4 6 0.000100889 0.000138555 0.000174803 5 6 0.000516111 0.000117844 -0.001190268 6 6 -0.001370920 -0.000710906 0.001085472 7 1 -0.000413551 0.000129442 0.000212916 8 1 -0.000290514 0.000090650 -0.000395435 9 1 0.000121929 0.000035527 -0.000027587 10 1 -0.000320677 -0.000658432 0.001836020 11 1 0.000484181 -0.000144593 0.000284161 12 1 0.000456447 0.000215914 -0.000279594 13 1 -0.000031383 -0.000226592 0.000049383 14 1 0.000044006 -0.000112951 -0.000209945 15 6 0.001385942 -0.000389630 -0.003655281 16 1 -0.000234350 0.000297328 0.001298934 17 6 0.000464849 0.000008227 0.002379286 18 1 0.000733951 -0.000217994 -0.000501833 19 6 -0.001743464 0.001946141 -0.003211478 20 6 -0.000527939 -0.002466769 0.003840390 21 8 0.000461255 0.002641128 -0.001376677 22 8 0.000996145 -0.002240866 0.001057493 23 8 0.000637547 0.000100272 0.000141556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840390 RMS 0.001170462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570446 RMS 0.000471625 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.02D-04 DEPred=-5.44D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.9884D+00 8.8171D-01 Trust test= 1.11D+00 RLast= 2.94D-01 DXMaxT set to 1.18D+00 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00678 0.00829 0.01164 0.01226 Eigenvalues --- 0.01742 0.01967 0.02181 0.03044 0.03386 Eigenvalues --- 0.03642 0.04101 0.04167 0.04716 0.04816 Eigenvalues --- 0.05118 0.05163 0.05228 0.05271 0.05769 Eigenvalues --- 0.05978 0.06863 0.07680 0.07836 0.08044 Eigenvalues --- 0.08252 0.08683 0.08993 0.10370 0.10627 Eigenvalues --- 0.13523 0.15923 0.16021 0.16464 0.18714 Eigenvalues --- 0.19174 0.22751 0.24724 0.24994 0.25350 Eigenvalues --- 0.26317 0.27585 0.27649 0.28687 0.29807 Eigenvalues --- 0.31523 0.32743 0.34177 0.37001 0.37202 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37234 Eigenvalues --- 0.37238 0.37262 0.38101 0.39866 0.40705 Eigenvalues --- 0.56127 0.80184 0.92979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.49841948D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26786 -0.26786 Iteration 1 RMS(Cart)= 0.06086969 RMS(Int)= 0.00298170 Iteration 2 RMS(Cart)= 0.00313337 RMS(Int)= 0.00068546 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00068544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94085 0.00018 0.00056 0.00359 0.00429 2.94515 R2 2.94505 0.00029 -0.00135 -0.01080 -0.01205 2.93300 R3 2.07730 -0.00140 -0.00063 -0.00573 -0.00636 2.07094 R4 2.06735 0.00000 -0.00004 -0.00033 -0.00037 2.06698 R5 2.93672 0.00093 0.00034 0.00241 0.00273 2.93945 R6 2.06857 -0.00031 -0.00053 -0.00347 -0.00399 2.06458 R7 2.07284 -0.00007 0.00028 0.00135 0.00163 2.07448 R8 2.85904 -0.00007 -0.00136 -0.00698 -0.00837 2.85067 R9 2.06556 -0.00017 0.00004 -0.00017 -0.00013 2.06542 R10 2.94963 0.00002 -0.00152 -0.00948 -0.01113 2.93851 R11 2.53128 -0.00068 -0.00043 -0.00261 -0.00283 2.52845 R12 2.05294 -0.00004 -0.00007 -0.00033 -0.00040 2.05254 R13 2.86050 -0.00050 -0.00355 -0.01907 -0.02243 2.83807 R14 2.05269 -0.00011 -0.00016 -0.00097 -0.00113 2.05156 R15 2.06477 -0.00012 -0.00062 -0.00334 -0.00396 2.06080 R16 2.93774 0.00053 0.00290 0.01389 0.01668 2.95442 R17 2.07402 -0.00063 -0.00002 -0.00129 -0.00130 2.07272 R18 2.91007 -0.00026 -0.00037 -0.00259 -0.00355 2.90652 R19 2.87853 -0.00043 -0.00103 -0.00833 -0.00922 2.86931 R20 2.06986 -0.00006 -0.00003 -0.00019 -0.00022 2.06965 R21 2.87200 0.00012 -0.00032 -0.00216 -0.00274 2.86926 R22 2.26098 0.00219 0.00005 0.00141 0.00146 2.26244 R23 2.62547 0.00067 -0.00024 -0.00040 -0.00055 2.62492 R24 2.26008 0.00257 0.00031 0.00332 0.00363 2.26371 R25 2.62638 0.00059 -0.00046 -0.00219 -0.00234 2.62404 A1 1.91383 -0.00032 -0.00107 -0.00709 -0.01021 1.90361 A2 1.93404 -0.00032 0.00144 0.00985 0.01194 1.94598 A3 1.94012 0.00017 -0.00152 -0.01146 -0.01300 1.92712 A4 1.88949 0.00076 0.00239 0.02326 0.02626 1.91575 A5 1.91806 -0.00008 -0.00174 -0.01656 -0.01808 1.89998 A6 1.86719 -0.00019 0.00065 0.00299 0.00357 1.87076 A7 1.90727 -0.00004 0.00153 0.00864 0.00817 1.91544 A8 1.93395 -0.00005 -0.00041 -0.00276 -0.00303 1.93091 A9 1.93660 0.00002 -0.00107 -0.00429 -0.00459 1.93202 A10 1.89599 -0.00012 0.00239 0.01459 0.01760 1.91358 A11 1.91992 0.00025 -0.00219 -0.01370 -0.01530 1.90462 A12 1.86950 -0.00007 -0.00022 -0.00249 -0.00295 1.86655 A13 1.86934 0.00016 0.00277 0.02055 0.02278 1.89212 A14 1.95135 -0.00021 -0.00024 -0.00449 -0.00420 1.94716 A15 1.85750 0.00073 -0.00049 -0.00416 -0.00479 1.85271 A16 1.96566 0.00010 -0.00133 -0.00679 -0.00797 1.95769 A17 1.90509 -0.00075 -0.00290 -0.01851 -0.02110 1.88399 A18 1.91113 -0.00001 0.00212 0.01301 0.01489 1.92602 A19 2.00030 -0.00010 0.00053 0.00148 0.00145 2.00175 A20 2.11559 0.00028 -0.00008 0.00169 0.00187 2.11746 A21 2.16665 -0.00017 -0.00049 -0.00280 -0.00305 2.16361 A22 1.99790 0.00029 0.00016 0.00072 0.00053 1.99843 A23 2.16806 -0.00034 0.00048 0.00113 0.00174 2.16980 A24 2.11718 0.00005 -0.00062 -0.00173 -0.00223 2.11495 A25 1.89567 0.00036 -0.00144 -0.00841 -0.01036 1.88530 A26 1.94630 -0.00031 0.00161 0.00679 0.00915 1.95545 A27 1.83994 0.00093 0.00360 0.02826 0.03176 1.87170 A28 1.96624 0.00007 0.00166 0.00849 0.00997 1.97621 A29 1.88970 -0.00097 -0.00073 -0.00803 -0.00845 1.88125 A30 1.92087 -0.00005 -0.00462 -0.02614 -0.03106 1.88980 A31 1.91914 -0.00033 -0.00165 -0.01242 -0.01385 1.90529 A32 1.91943 -0.00007 -0.00023 -0.00155 -0.00225 1.91718 A33 1.97203 -0.00048 0.00028 -0.01105 -0.01099 1.96105 A34 1.95751 0.00016 0.00305 0.02228 0.02503 1.98254 A35 1.87480 0.00046 -0.00126 0.00349 0.00182 1.87662 A36 1.81945 0.00030 0.00000 0.00058 0.00139 1.82084 A37 1.91334 -0.00006 0.00015 0.00023 -0.00011 1.91323 A38 1.89903 0.00020 -0.00052 -0.00148 -0.00187 1.89716 A39 1.96131 0.00022 0.00138 0.01515 0.01662 1.97793 A40 1.97477 -0.00007 -0.00091 -0.00300 -0.00407 1.97070 A41 1.82459 0.00006 -0.00041 -0.00267 -0.00258 1.82201 A42 1.89115 -0.00036 0.00037 -0.00787 -0.00767 1.88348 A43 2.24655 -0.00025 0.00064 0.00306 0.00110 2.24765 A44 1.91632 -0.00014 0.00078 0.00388 0.00317 1.91949 A45 2.12017 0.00041 -0.00129 -0.00479 -0.00864 2.11153 A46 2.24667 -0.00027 0.00033 0.00190 -0.00172 2.24496 A47 1.91600 -0.00005 0.00089 0.00532 0.00425 1.92026 A48 2.12024 0.00034 -0.00125 -0.00398 -0.00911 2.11114 A49 1.94641 -0.00021 -0.00108 -0.00618 -0.00538 1.94103 D1 -0.08992 0.00023 0.01214 0.09208 0.10416 0.01425 D2 1.99872 0.00003 0.01579 0.11390 0.12938 2.12810 D3 -2.20997 -0.00008 0.01455 0.10624 0.12084 -2.08913 D4 1.99492 0.00076 0.01531 0.12252 0.13778 2.13269 D5 -2.19964 0.00056 0.01897 0.14434 0.16300 -2.03664 D6 -0.12514 0.00046 0.01773 0.13668 0.15445 0.02931 D7 -2.21432 0.00042 0.01609 0.12527 0.14150 -2.07281 D8 -0.12569 0.00022 0.01974 0.14709 0.16672 0.04104 D9 1.94882 0.00012 0.01850 0.13943 0.15818 2.10700 D10 -0.88998 0.00000 -0.00953 -0.06983 -0.07912 -0.96911 D11 -3.06692 -0.00014 -0.01172 -0.07928 -0.09064 3.12563 D12 1.13206 -0.00047 -0.00922 -0.06870 -0.07776 1.05430 D13 -3.00195 0.00012 -0.01212 -0.09190 -0.10389 -3.10583 D14 1.10431 -0.00002 -0.01431 -0.10135 -0.11541 0.98890 D15 -0.97990 -0.00036 -0.01180 -0.09076 -0.10253 -1.08243 D16 1.24759 -0.00004 -0.01330 -0.09962 -0.11290 1.13469 D17 -0.92934 -0.00018 -0.01549 -0.10907 -0.12442 -1.05377 D18 -3.01356 -0.00052 -0.01299 -0.09849 -0.11154 -3.12509 D19 1.01896 -0.00032 -0.01044 -0.07497 -0.08576 0.93320 D20 -3.10313 -0.00021 -0.01034 -0.07221 -0.08271 3.09735 D21 -1.01707 0.00011 -0.00820 -0.06153 -0.06998 -1.08704 D22 -1.09292 -0.00017 -0.01228 -0.08573 -0.09813 -1.19105 D23 1.06817 -0.00006 -0.01219 -0.08296 -0.09508 0.97309 D24 -3.12895 0.00026 -0.01005 -0.07229 -0.08235 3.07189 D25 -3.13411 -0.00016 -0.01217 -0.08348 -0.09597 3.05310 D26 -0.97301 -0.00005 -0.01208 -0.08071 -0.09292 -1.06593 D27 1.11305 0.00027 -0.00994 -0.07004 -0.08019 1.03286 D28 -1.00464 0.00006 0.00402 0.01884 0.02348 -0.98116 D29 2.09993 0.00011 0.00267 0.02936 0.03251 2.13243 D30 3.12625 0.00014 0.00322 0.01445 0.01793 -3.13900 D31 -0.05237 0.00019 0.00187 0.02497 0.02696 -0.02540 D32 0.99972 0.00062 0.00347 0.01551 0.01895 1.01867 D33 -2.17890 0.00067 0.00212 0.02603 0.02798 -2.15092 D34 1.11330 -0.00035 -0.00281 -0.01954 -0.02311 1.09019 D35 -1.05466 -0.00036 -0.00142 -0.01497 -0.01673 -1.07140 D36 3.13420 -0.00018 -0.00240 -0.01368 -0.01637 3.11783 D37 -0.89869 -0.00055 -0.00436 -0.03226 -0.03687 -0.93556 D38 -3.06665 -0.00056 -0.00297 -0.02770 -0.03049 -3.09714 D39 1.12221 -0.00038 -0.00396 -0.02640 -0.03013 1.09208 D40 -3.05784 -0.00017 -0.00220 -0.02013 -0.02270 -3.08054 D41 1.05738 -0.00018 -0.00081 -0.01557 -0.01632 1.04106 D42 -1.03694 0.00000 -0.00179 -0.01427 -0.01596 -1.05290 D43 -0.02868 0.00021 -0.00105 0.00626 0.00538 -0.02330 D44 3.12312 -0.00004 -0.00275 -0.00642 -0.00927 3.11386 D45 -3.13201 0.00014 0.00034 -0.00473 -0.00405 -3.13606 D46 0.01979 -0.00011 -0.00137 -0.01741 -0.01869 0.00110 D47 1.00976 0.00004 0.00376 0.01704 0.02035 1.03011 D48 -3.10832 -0.00004 0.00592 0.02546 0.03135 -3.07697 D49 -0.97986 -0.00074 0.00065 -0.00766 -0.00719 -0.98705 D50 -2.14171 0.00028 0.00542 0.02933 0.03452 -2.10720 D51 0.02340 0.00020 0.00758 0.03775 0.04551 0.06891 D52 2.15185 -0.00050 0.00231 0.00463 0.00698 2.15883 D53 1.12200 0.00000 0.00028 0.00346 0.00399 1.12599 D54 -1.04188 0.00007 -0.00229 -0.01517 -0.01661 -1.05849 D55 -3.06678 0.00003 -0.00230 -0.00813 -0.01025 -3.07703 D56 -3.13506 0.00043 0.00009 0.00420 0.00395 -3.13111 D57 0.98424 0.00050 -0.00248 -0.01442 -0.01665 0.96759 D58 -1.04065 0.00046 -0.00249 -0.00738 -0.01029 -1.05094 D59 -0.97900 -0.00016 -0.00131 -0.00721 -0.00829 -0.98729 D60 3.14030 -0.00008 -0.00388 -0.02584 -0.02889 3.11141 D61 1.11541 -0.00012 -0.00390 -0.01880 -0.02253 1.09287 D62 -0.06116 0.00001 0.00464 0.03336 0.03810 -0.02305 D63 2.06196 0.00018 0.00345 0.02959 0.03286 2.09482 D64 -2.16715 -0.00025 0.00316 0.01690 0.02001 -2.14714 D65 -2.20258 0.00037 0.00481 0.03497 0.04011 -2.16247 D66 -0.07947 0.00054 0.00362 0.03119 0.03487 -0.04460 D67 1.97461 0.00011 0.00334 0.01851 0.02201 1.99662 D68 2.05770 -0.00042 0.00484 0.01981 0.02476 2.08246 D69 -2.10237 -0.00025 0.00365 0.01603 0.01953 -2.08285 D70 -0.04829 -0.00068 0.00337 0.00335 0.00667 -0.04163 D71 -0.97246 -0.00060 -0.00085 -0.17429 -0.17528 -1.14774 D72 2.14446 0.00040 -0.00229 -0.02182 -0.02429 2.12018 D73 1.14718 -0.00100 -0.00363 -0.19440 -0.19807 0.94911 D74 -2.01908 0.00000 -0.00507 -0.04193 -0.04708 -2.06616 D75 -3.05602 -0.00045 -0.00072 -0.16692 -0.16767 3.05950 D76 0.06091 0.00054 -0.00216 -0.01445 -0.01668 0.04423 D77 1.10852 -0.00063 0.01093 -0.13372 -0.12278 0.98574 D78 -2.05138 0.00053 -0.00424 0.00236 -0.00172 -2.05310 D79 -3.10090 -0.00055 0.01158 -0.12717 -0.11573 3.06655 D80 0.02239 0.00061 -0.00359 0.00891 0.00532 0.02771 D81 -0.99037 -0.00077 0.01047 -0.13606 -0.12563 -1.11600 D82 2.13293 0.00038 -0.00470 0.00003 -0.00457 2.12835 D83 0.01661 -0.00030 0.00234 -0.01927 -0.01683 -0.00022 D84 3.14146 0.00075 -0.01158 0.10532 0.09332 -3.04841 D85 -0.04993 -0.00016 -0.00005 0.02143 0.02135 -0.02858 D86 3.06910 0.00074 -0.00135 0.16100 0.15895 -3.05514 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.303891 0.001800 NO RMS Displacement 0.060808 0.001200 NO Predicted change in Energy=-8.306187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148980 0.774589 -0.019615 2 6 0 -1.116717 -0.781520 -0.099741 3 6 0 0.334799 -1.263145 -0.383801 4 6 0 1.249391 -0.655521 0.650564 5 6 0 1.207626 0.680123 0.718036 6 6 0 0.280157 1.325051 -0.271613 7 1 0 0.399782 -2.354035 -0.401864 8 1 0 -1.473884 -1.222577 0.833809 9 1 0 -1.778215 -1.142701 -0.897900 10 1 0 -1.844456 1.200081 -0.751910 11 1 0 -1.483377 1.098836 0.970050 12 1 0 1.863150 -1.276848 1.296312 13 1 0 1.781298 1.275710 1.421449 14 1 0 0.310029 2.414775 -0.242172 15 6 0 0.709925 0.861214 -1.701442 16 1 0 0.052355 1.328716 -2.444467 17 6 0 0.722104 -0.675261 -1.770301 18 1 0 0.035530 -1.073726 -2.524836 19 6 0 2.137338 -1.022760 -2.196602 20 6 0 2.135497 1.263574 -2.035063 21 8 0 2.587984 2.363431 -2.178387 22 8 0 2.640802 -2.102412 -2.315967 23 8 0 2.891279 0.136351 -2.328862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558505 0.000000 3 C 2.546878 1.555491 0.000000 4 C 2.871679 2.485418 1.508508 0.000000 5 C 2.471163 2.864915 2.398367 1.338000 0.000000 6 C 1.552078 2.533465 2.591202 2.390082 1.501844 7 H 3.511847 2.205414 1.092974 2.171265 3.333603 8 H 2.196034 1.092527 2.180723 2.787716 3.290011 9 H 2.200754 1.097765 2.177988 3.435329 3.853464 10 H 1.095895 2.209451 3.309401 3.870670 3.427288 11 H 1.093798 2.194227 3.273778 3.263106 2.735019 12 H 3.874659 3.327750 2.271305 1.086157 2.143327 13 H 3.303682 3.865839 3.434687 2.146356 1.085639 14 H 2.206457 3.503170 3.680729 3.332581 2.176395 15 C 2.508301 2.932685 2.527804 2.850165 2.476766 16 H 2.762276 3.364159 3.323230 3.866434 3.428812 17 C 2.944134 2.486630 1.554990 2.477702 2.874825 18 H 3.330986 2.700767 2.170132 3.425131 3.868594 19 C 4.332393 3.878647 2.567719 3.004941 3.501327 20 C 3.884447 4.301719 3.514753 3.417705 2.963261 21 O 4.598872 5.285481 4.631354 4.348433 3.623283 22 O 5.283257 4.558000 3.123345 3.581874 4.359090 23 O 4.697197 4.677125 3.503918 3.492826 3.523345 6 7 8 9 10 6 C 0.000000 7 H 3.683334 0.000000 8 H 3.284666 2.513506 0.000000 9 H 3.273978 2.541074 1.760061 0.000000 10 H 2.181807 4.217924 2.919093 2.348261 0.000000 11 H 2.168630 4.165424 2.325427 2.932687 1.762321 12 H 3.425512 2.487082 3.369369 4.253481 4.906805 13 H 2.263254 4.290467 4.145235 4.888581 4.227919 14 H 1.090531 4.772328 4.191708 4.176886 2.525296 15 C 1.563411 3.481798 3.941916 3.294267 2.746144 16 H 2.184765 4.225588 4.425562 3.442492 2.545425 17 C 2.538234 2.189702 3.450117 2.689085 3.337853 18 H 3.300150 2.505770 3.685239 2.437488 3.442066 19 C 3.559062 2.830633 4.718501 4.127053 4.783602 20 C 2.560434 4.332107 5.238226 4.732911 4.182169 21 O 3.168609 5.495340 6.199319 5.744241 4.799453 22 O 4.636758 2.957917 5.256029 4.739163 5.785350 23 O 3.530331 4.015333 5.559121 5.048544 5.103478 11 12 13 14 15 11 H 0.000000 12 H 4.116984 0.000000 13 H 3.300477 2.556934 0.000000 14 H 2.533275 4.290361 2.495944 0.000000 15 C 3.464665 3.858466 3.327475 2.168626 0.000000 16 H 3.751032 4.905239 4.235252 2.469013 1.096834 17 C 3.939681 3.326861 3.887859 3.471788 1.538065 18 H 4.386494 4.240593 4.913321 4.177984 2.208343 19 C 5.257227 3.512861 4.301166 4.356089 2.414964 20 C 4.706814 4.198331 3.474634 2.805719 1.518372 21 O 5.299796 5.084344 3.846127 2.990091 2.451783 22 O 6.168852 3.786140 5.110648 5.489818 3.590125 23 O 5.562986 4.024434 4.073700 4.025959 2.382727 16 17 18 19 20 16 H 0.000000 17 C 2.217879 0.000000 18 H 2.403845 1.095209 0.000000 19 C 3.152465 1.518346 2.127894 0.000000 20 C 2.123991 2.413889 3.180049 2.292035 0.000000 21 O 2.751518 3.589108 4.295242 3.416096 1.197903 22 O 4.299908 2.452735 2.808783 1.197234 3.415275 23 O 3.081329 2.382440 3.107731 1.389049 1.388581 21 22 23 21 O 0.000000 22 O 4.468274 0.000000 23 O 2.252669 2.252767 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 -2.377475 0.763399 -0.582187 2 6 0 -2.349514 -0.794851 -0.585675 3 6 0 -1.048941 -1.298677 0.102961 4 6 0 -0.952882 -0.658964 1.465729 5 6 0 -0.987122 0.678581 1.458982 6 6 0 -1.083169 1.292274 0.091615 7 1 0 -1.019670 -2.389938 0.156661 8 1 0 -3.220918 -1.196708 -0.063390 9 1 0 -2.385664 -1.181231 -1.612560 10 1 0 -2.457321 1.165894 -1.598361 11 1 0 -3.242644 1.128233 -0.021140 12 1 0 -0.889523 -1.259824 2.368331 13 1 0 -0.954198 1.296235 2.351188 14 1 0 -1.045065 2.382049 0.105640 15 6 0 0.125053 0.770222 -0.752136 16 1 0 0.082867 1.213977 -1.754307 17 6 0 0.130869 -0.767813 -0.759725 18 1 0 0.046914 -1.189566 -1.766978 19 6 0 1.495041 -1.142813 -0.208558 20 6 0 1.462606 1.147992 -0.140832 21 8 0 1.939651 2.237846 -0.000769 22 8 0 1.931511 -2.230260 0.037049 23 8 0 2.203640 0.004262 0.125454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2916797 0.8912946 0.6615026 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.8533947428 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.017469 -0.002160 0.008358 Ang= -2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756675830 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0090 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 0.000818536 -0.001502107 -0.000098350 2 6 -0.001531154 0.001283523 -0.002372680 3 6 0.001350357 -0.001277823 0.001005818 4 6 0.000121216 -0.001019080 0.004734614 5 6 0.003525529 0.000055738 0.003093033 6 6 -0.000902500 0.001814778 -0.005887457 7 1 -0.000426356 0.000219740 -0.001268542 8 1 0.000499246 -0.000870323 0.000849849 9 1 0.000077998 -0.000112137 0.000629467 10 1 -0.000513908 -0.000487839 -0.000423364 11 1 -0.000377743 0.000740072 -0.000098402 12 1 0.000235641 0.000000223 -0.000085472 13 1 0.001017736 -0.000307186 0.000265392 14 1 -0.000686076 0.001614595 0.002185497 15 6 -0.001860733 0.000228860 0.005086449 16 1 0.000607287 -0.000987238 0.000006605 17 6 -0.003499360 0.000418701 -0.006523792 18 1 -0.000569948 0.000334237 -0.000863772 19 6 0.006059339 -0.001261944 0.013178519 20 6 -0.001548880 0.002532434 -0.016107437 21 8 0.000865440 0.001264182 0.006811425 22 8 -0.001901511 -0.002296523 -0.004867690 23 8 -0.001360157 -0.000384882 0.000750290 ------------------------------------------------------------------- Cartesian Forces: Max 0.016107437 RMS 0.003333561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005850181 RMS 0.001153718 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 8 10 9 DE= 1.16D-03 DEPred=-8.31D-04 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.49D-01 DXMaxT set to 5.91D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70577. Iteration 1 RMS(Cart)= 0.04293293 RMS(Int)= 0.00145186 Iteration 2 RMS(Cart)= 0.00156420 RMS(Int)= 0.00013855 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00013854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94515 -0.00035 -0.00303 0.00000 -0.00306 2.94209 R2 2.93300 0.00072 0.00850 0.00000 0.00848 2.94148 R3 2.07094 0.00042 0.00449 0.00000 0.00449 2.07543 R4 2.06698 0.00024 0.00026 0.00000 0.00026 2.06724 R5 2.93945 0.00028 -0.00193 0.00000 -0.00192 2.93753 R6 2.06458 0.00091 0.00282 0.00000 0.00282 2.06740 R7 2.07448 -0.00047 -0.00115 0.00000 -0.00115 2.07332 R8 2.85067 0.00359 0.00591 0.00000 0.00591 2.85658 R9 2.06542 -0.00022 0.00010 0.00000 0.00010 2.06552 R10 2.93851 0.00129 0.00785 0.00000 0.00788 2.94638 R11 2.52845 0.00154 0.00200 0.00000 0.00196 2.53041 R12 2.05254 0.00008 0.00028 0.00000 0.00028 2.05282 R13 2.83807 0.00585 0.01583 0.00000 0.01579 2.85387 R14 2.05156 0.00054 0.00080 0.00000 0.00080 2.05236 R15 2.06080 0.00165 0.00280 0.00000 0.00280 2.06360 R16 2.95442 0.00049 -0.01177 0.00000 -0.01175 2.94267 R17 2.07272 -0.00079 0.00092 0.00000 0.00092 2.07364 R18 2.90652 0.00087 0.00251 0.00000 0.00262 2.90914 R19 2.86931 0.00135 0.00651 0.00000 0.00647 2.87578 R20 2.06965 0.00083 0.00015 0.00000 0.00015 2.06980 R21 2.86926 0.00089 0.00193 0.00000 0.00199 2.87125 R22 2.26244 0.00176 -0.00103 0.00000 -0.00103 2.26141 R23 2.62492 0.00125 0.00039 0.00000 0.00037 2.62529 R24 2.26371 0.00067 -0.00256 0.00000 -0.00256 2.26115 R25 2.62404 0.00175 0.00165 0.00000 0.00159 2.62562 A1 1.90361 0.00059 0.00721 0.00000 0.00762 1.91123 A2 1.94598 -0.00055 -0.00843 0.00000 -0.00856 1.93743 A3 1.92712 0.00012 0.00917 0.00000 0.00918 1.93630 A4 1.91575 0.00012 -0.01853 0.00000 -0.01866 1.89710 A5 1.89998 -0.00026 0.01276 0.00000 0.01271 1.91269 A6 1.87076 -0.00002 -0.00252 0.00000 -0.00250 1.86826 A7 1.91544 0.00025 -0.00576 0.00000 -0.00537 1.91006 A8 1.93091 0.00064 0.00214 0.00000 0.00212 1.93303 A9 1.93202 -0.00026 0.00324 0.00000 0.00308 1.93510 A10 1.91358 -0.00093 -0.01242 0.00000 -0.01254 1.90104 A11 1.90462 0.00026 0.01080 0.00000 0.01068 1.91530 A12 1.86655 0.00002 0.00208 0.00000 0.00213 1.86868 A13 1.89212 0.00032 -0.01608 0.00000 -0.01598 1.87615 A14 1.94716 0.00007 0.00296 0.00000 0.00286 1.95001 A15 1.85271 -0.00120 0.00338 0.00000 0.00341 1.85612 A16 1.95769 -0.00015 0.00562 0.00000 0.00559 1.96328 A17 1.88399 0.00116 0.01489 0.00000 0.01483 1.89882 A18 1.92602 -0.00020 -0.01051 0.00000 -0.01046 1.91555 A19 2.00175 -0.00042 -0.00103 0.00000 -0.00092 2.00084 A20 2.11746 0.00026 -0.00132 0.00000 -0.00137 2.11609 A21 2.16361 0.00018 0.00215 0.00000 0.00210 2.16571 A22 1.99843 -0.00079 -0.00037 0.00000 -0.00030 1.99812 A23 2.16980 -0.00039 -0.00123 0.00000 -0.00125 2.16855 A24 2.11495 0.00118 0.00157 0.00000 0.00155 2.11650 A25 1.88530 -0.00023 0.00731 0.00000 0.00742 1.89272 A26 1.95545 0.00004 -0.00646 0.00000 -0.00660 1.94885 A27 1.87170 -0.00094 -0.02241 0.00000 -0.02240 1.84930 A28 1.97621 -0.00047 -0.00703 0.00000 -0.00700 1.96921 A29 1.88125 0.00087 0.00596 0.00000 0.00590 1.88715 A30 1.88980 0.00073 0.02192 0.00000 0.02198 1.91179 A31 1.90529 0.00045 0.00977 0.00000 0.00973 1.91502 A32 1.91718 0.00000 0.00159 0.00000 0.00168 1.91886 A33 1.96105 0.00033 0.00775 0.00000 0.00780 1.96885 A34 1.98254 -0.00028 -0.01767 0.00000 -0.01760 1.96494 A35 1.87662 -0.00071 -0.00129 0.00000 -0.00120 1.87542 A36 1.82084 0.00017 -0.00098 0.00000 -0.00115 1.81969 A37 1.91323 0.00030 0.00008 0.00000 0.00017 1.91340 A38 1.89716 0.00060 0.00132 0.00000 0.00129 1.89845 A39 1.97793 -0.00235 -0.01173 0.00000 -0.01175 1.96618 A40 1.97070 -0.00071 0.00288 0.00000 0.00291 1.97361 A41 1.82201 0.00108 0.00182 0.00000 0.00172 1.82373 A42 1.88348 0.00099 0.00541 0.00000 0.00545 1.88893 A43 2.24765 -0.00072 -0.00078 0.00000 -0.00027 2.24738 A44 1.91949 -0.00146 -0.00224 0.00000 -0.00194 1.91754 A45 2.11153 0.00251 0.00610 0.00000 0.00660 2.11813 A46 2.24496 -0.00054 0.00121 0.00000 0.00203 2.24698 A47 1.92026 -0.00117 -0.00300 0.00000 -0.00260 1.91766 A48 2.11114 0.00223 0.00643 0.00000 0.00724 2.11838 A49 1.94103 0.00151 0.00380 0.00000 0.00342 1.94445 D1 0.01425 0.00031 -0.07352 0.00000 -0.07351 -0.05926 D2 2.12810 -0.00027 -0.09131 0.00000 -0.09126 2.03684 D3 -2.08913 -0.00001 -0.08528 0.00000 -0.08529 -2.17443 D4 2.13269 0.00050 -0.09724 0.00000 -0.09723 2.03547 D5 -2.03664 -0.00008 -0.11504 0.00000 -0.11497 -2.15162 D6 0.02931 0.00018 -0.10900 0.00000 -0.10901 -0.07970 D7 -2.07281 0.00020 -0.09987 0.00000 -0.09990 -2.17271 D8 0.04104 -0.00039 -0.11767 0.00000 -0.11765 -0.07661 D9 2.10700 -0.00013 -0.11164 0.00000 -0.11168 1.99531 D10 -0.96911 -0.00030 0.05584 0.00000 0.05580 -0.91330 D11 3.12563 0.00044 0.06397 0.00000 0.06391 -3.09365 D12 1.05430 0.00013 0.05488 0.00000 0.05486 1.10916 D13 -3.10583 -0.00007 0.07332 0.00000 0.07330 -3.03254 D14 0.98890 0.00067 0.08145 0.00000 0.08140 1.07030 D15 -1.08243 0.00035 0.07236 0.00000 0.07235 -1.01008 D16 1.13469 0.00004 0.07968 0.00000 0.07968 1.21437 D17 -1.05377 0.00078 0.08781 0.00000 0.08778 -0.96598 D18 -3.12509 0.00047 0.07872 0.00000 0.07873 -3.04636 D19 0.93320 0.00061 0.06052 0.00000 0.06060 0.99380 D20 3.09735 0.00069 0.05837 0.00000 0.05841 -3.12743 D21 -1.08704 -0.00027 0.04939 0.00000 0.04944 -1.03760 D22 -1.19105 0.00026 0.06926 0.00000 0.06928 -1.12177 D23 0.97309 0.00034 0.06710 0.00000 0.06709 1.04018 D24 3.07189 -0.00062 0.05812 0.00000 0.05812 3.13001 D25 3.05310 0.00062 0.06773 0.00000 0.06780 3.12090 D26 -1.06593 0.00070 0.06558 0.00000 0.06560 -1.00033 D27 1.03286 -0.00027 0.05660 0.00000 0.05664 1.08950 D28 -0.98116 -0.00032 -0.01657 0.00000 -0.01669 -0.99786 D29 2.13243 0.00024 -0.02294 0.00000 -0.02304 2.10939 D30 -3.13900 -0.00053 -0.01266 0.00000 -0.01271 3.13148 D31 -0.02540 0.00003 -0.01903 0.00000 -0.01905 -0.04446 D32 1.01867 -0.00097 -0.01337 0.00000 -0.01337 1.00530 D33 -2.15092 -0.00041 -0.01975 0.00000 -0.01971 -2.17063 D34 1.09019 0.00026 0.01631 0.00000 0.01646 1.10665 D35 -1.07140 0.00055 0.01181 0.00000 0.01188 -1.05952 D36 3.11783 0.00038 0.01156 0.00000 0.01161 3.12944 D37 -0.93556 -0.00006 0.02602 0.00000 0.02607 -0.90949 D38 -3.09714 0.00023 0.02152 0.00000 0.02149 -3.07566 D39 1.09208 0.00005 0.02126 0.00000 0.02122 1.11330 D40 -3.08054 -0.00050 0.01602 0.00000 0.01609 -3.06445 D41 1.04106 -0.00021 0.01152 0.00000 0.01151 1.05257 D42 -1.05290 -0.00039 0.01126 0.00000 0.01124 -1.04166 D43 -0.02330 0.00041 -0.00380 0.00000 -0.00383 -0.02713 D44 3.11386 0.00023 0.00654 0.00000 0.00656 3.12042 D45 -3.13606 -0.00017 0.00286 0.00000 0.00279 -3.13327 D46 0.00110 -0.00035 0.01319 0.00000 0.01318 0.01427 D47 1.03011 -0.00065 -0.01436 0.00000 -0.01428 1.01583 D48 -3.07697 -0.00110 -0.02213 0.00000 -0.02212 -3.09909 D49 -0.98705 0.00012 0.00507 0.00000 0.00511 -0.98194 D50 -2.10720 -0.00048 -0.02436 0.00000 -0.02432 -2.13151 D51 0.06891 -0.00092 -0.03212 0.00000 -0.03216 0.03675 D52 2.15883 0.00029 -0.00493 0.00000 -0.00493 2.15390 D53 1.12599 0.00017 -0.00282 0.00000 -0.00286 1.12313 D54 -1.05849 0.00021 0.01172 0.00000 0.01155 -1.04694 D55 -3.07703 -0.00021 0.00724 0.00000 0.00721 -3.06983 D56 -3.13111 -0.00014 -0.00279 0.00000 -0.00272 -3.13383 D57 0.96759 -0.00010 0.01175 0.00000 0.01170 0.97929 D58 -1.05094 -0.00051 0.00727 0.00000 0.00735 -1.04359 D59 -0.98729 0.00025 0.00585 0.00000 0.00580 -0.98148 D60 3.11141 0.00029 0.02039 0.00000 0.02022 3.13164 D61 1.09287 -0.00012 0.01590 0.00000 0.01587 1.10875 D62 -0.02305 -0.00013 -0.02689 0.00000 -0.02691 -0.04996 D63 2.09482 0.00038 -0.02319 0.00000 -0.02316 2.07166 D64 -2.14714 0.00187 -0.01412 0.00000 -0.01410 -2.16125 D65 -2.16247 -0.00052 -0.02831 0.00000 -0.02837 -2.19084 D66 -0.04460 -0.00001 -0.02461 0.00000 -0.02462 -0.06922 D67 1.99662 0.00148 -0.01553 0.00000 -0.01556 1.98106 D68 2.08246 0.00036 -0.01748 0.00000 -0.01749 2.06498 D69 -2.08285 0.00087 -0.01378 0.00000 -0.01374 -2.09659 D70 -0.04163 0.00236 -0.00471 0.00000 -0.00468 -0.04631 D71 -1.14774 0.00300 0.12371 0.00000 0.12375 -1.02399 D72 2.12018 -0.00195 0.01714 0.00000 0.01716 2.13734 D73 0.94911 0.00329 0.13979 0.00000 0.13982 1.08893 D74 -2.06616 -0.00166 0.03323 0.00000 0.03323 -2.03293 D75 3.05950 0.00272 0.11834 0.00000 0.11836 -3.10533 D76 0.04423 -0.00223 0.01177 0.00000 0.01177 0.05600 D77 0.98574 0.00224 0.08665 0.00000 0.08666 1.07240 D78 -2.05310 -0.00172 0.00122 0.00000 0.00118 -2.05192 D79 3.06655 0.00204 0.08168 0.00000 0.08172 -3.13492 D80 0.02771 -0.00192 -0.00376 0.00000 -0.00376 0.02395 D81 -1.11600 0.00227 0.08867 0.00000 0.08869 -1.02731 D82 2.12835 -0.00169 0.00323 0.00000 0.00320 2.13155 D83 -0.00022 0.00060 0.01188 0.00000 0.01186 0.01164 D84 -3.04841 -0.00281 -0.06586 0.00000 -0.06577 -3.11419 D85 -0.02858 0.00108 -0.01507 0.00000 -0.01505 -0.04363 D86 -3.05514 -0.00323 -0.11218 0.00000 -0.11205 3.11599 Item Value Threshold Converged? Maximum Force 0.005850 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.214782 0.001800 NO RMS Displacement 0.042922 0.001200 NO Predicted change in Energy=-2.439259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151911 0.765562 -0.056044 2 6 0 -1.103130 -0.790501 -0.069701 3 6 0 0.345788 -1.259945 -0.380578 4 6 0 1.254668 -0.649889 0.661927 5 6 0 1.207332 0.686546 0.730607 6 6 0 0.281505 1.332413 -0.272591 7 1 0 0.419699 -2.349975 -0.413350 8 1 0 -1.407281 -1.196428 0.899624 9 1 0 -1.793198 -1.196672 -0.819755 10 1 0 -1.805017 1.145989 -0.852867 11 1 0 -1.553438 1.135854 0.891773 12 1 0 1.862095 -1.271837 1.313290 13 1 0 1.780024 1.283053 1.434688 14 1 0 0.295643 2.423123 -0.221196 15 6 0 0.713166 0.872525 -1.696326 16 1 0 0.060747 1.334123 -2.448250 17 6 0 0.710244 -0.664918 -1.774886 18 1 0 0.008079 -1.055468 -2.519260 19 6 0 2.118984 -1.025825 -2.215078 20 6 0 2.145061 1.262386 -2.033303 21 8 0 2.636610 2.352854 -2.064729 22 8 0 2.586487 -2.108674 -2.417426 23 8 0 2.881262 0.127645 -2.350888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556887 0.000000 3 C 2.539903 1.554473 0.000000 4 C 2.882812 2.472703 1.511637 0.000000 5 C 2.488191 2.856640 2.401212 1.339035 0.000000 6 C 1.556565 2.542664 2.595402 2.397893 1.510201 7 H 3.507734 2.206595 1.093024 2.178000 3.339081 8 H 2.197253 1.094019 2.171683 2.727852 3.226509 9 H 2.201106 1.097156 2.184523 3.432760 3.866951 10 H 1.098271 2.203631 3.261524 3.857648 3.434054 11 H 1.093935 2.199557 3.311463 3.335740 2.801732 12 H 3.887197 3.307099 2.273437 1.086306 2.145576 13 H 3.329613 3.856863 3.437887 2.146957 1.086060 14 H 2.206852 3.508118 3.686856 3.338118 2.180093 15 C 2.486058 2.951355 2.532506 2.858728 2.483706 16 H 2.741615 3.395016 3.329520 3.877492 3.440806 17 C 2.910037 2.492338 1.559159 2.496933 2.889817 18 H 3.275540 2.702838 2.174815 3.440702 3.877430 19 C 4.309206 3.878149 2.562113 3.027462 3.527093 20 C 3.876392 4.315185 3.511557 3.422552 2.974916 21 O 4.572440 5.276975 4.597449 4.284960 3.554338 22 O 5.273801 4.567566 3.144808 3.658443 4.430060 23 O 4.683987 4.682113 3.498021 3.511043 3.551059 6 7 8 9 10 6 C 0.000000 7 H 3.687667 0.000000 8 H 3.259006 2.528325 0.000000 9 H 3.316632 2.528277 1.762157 0.000000 10 H 2.173717 4.167049 2.952345 2.342925 0.000000 11 H 2.182061 4.212791 2.336870 2.903013 1.762715 12 H 3.434443 2.494829 3.296304 4.232812 4.897533 13 H 2.272179 4.297048 4.073455 4.898925 4.254905 14 H 1.092012 4.778574 4.154195 4.221900 2.538277 15 C 1.557193 3.480899 3.939013 3.366276 2.669728 16 H 2.186831 4.224008 4.446016 3.534689 2.462055 17 C 2.535752 2.185775 3.452451 2.731713 3.233580 18 H 3.290025 2.506000 3.702957 2.480495 3.303119 19 C 3.565231 2.808410 4.707974 4.157076 4.687235 20 C 2.564733 4.318596 5.221778 4.798911 4.124329 21 O 3.130428 5.455121 6.143114 5.811393 4.759535 22 O 4.664154 2.961337 5.271167 4.750362 5.685594 23 O 3.539707 3.993989 5.541715 5.093992 5.024171 11 12 13 14 15 11 H 0.000000 12 H 4.200061 0.000000 13 H 3.380591 2.559089 0.000000 14 H 2.512938 4.296643 2.499020 0.000000 15 C 3.450375 3.869899 3.333162 2.180525 0.000000 16 H 3.714923 4.917831 4.246850 2.490154 1.097320 17 C 3.934222 3.351409 3.903894 3.481644 1.539452 18 H 4.344579 4.262937 4.923635 4.179042 2.211680 19 C 5.273713 3.546251 4.332044 4.381253 2.418504 20 C 4.717094 4.207380 3.487211 2.837497 1.521798 21 O 5.270530 5.014905 3.758208 2.980550 2.454940 22 O 6.214236 3.891437 5.195476 5.532501 3.594004 23 O 5.585507 4.052586 4.108318 4.060817 2.384101 16 17 18 19 20 16 H 0.000000 17 C 2.207132 0.000000 18 H 2.391226 1.095290 0.000000 19 C 3.140074 1.519398 2.132915 0.000000 20 C 2.126427 2.416605 3.189874 2.295568 0.000000 21 O 2.796421 3.591914 4.328098 3.421405 1.196548 22 O 4.270030 2.453074 2.787077 1.196689 3.421469 23 O 3.069262 2.381859 3.111798 1.389246 1.389420 21 22 23 21 O 0.000000 22 O 4.475728 0.000000 23 O 2.256834 2.256643 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 -2.362236 0.702842 -0.651962 2 6 0 -2.346249 -0.849168 -0.529867 3 6 0 -1.028807 -1.300194 0.161008 4 6 0 -0.955541 -0.601872 1.499674 5 6 0 -1.009004 0.734571 1.435825 6 6 0 -1.095260 1.291277 0.034631 7 1 0 -0.972077 -2.387846 0.253194 8 1 0 -3.195975 -1.200169 0.063126 9 1 0 -2.426588 -1.319847 -1.517671 10 1 0 -2.369031 1.014871 -1.704953 11 1 0 -3.259409 1.122363 -0.187444 12 1 0 -0.898604 -1.165290 2.426701 13 1 0 -0.988058 1.389201 2.302166 14 1 0 -1.094727 2.383049 0.011754 15 6 0 0.120209 0.752821 -0.776264 16 1 0 0.087578 1.148707 -1.799163 17 6 0 0.136566 -0.786074 -0.738193 18 1 0 0.043537 -1.241117 -1.730131 19 6 0 1.505292 -1.138087 -0.180297 20 6 0 1.457535 1.156972 -0.172866 21 8 0 1.882984 2.255456 0.037028 22 8 0 1.975588 -2.219296 0.024332 23 8 0 2.208717 0.023534 0.112676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859794 0.8912938 0.6617209 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2345693601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005180 -0.000725 0.002543 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.012288 0.001434 -0.005817 Ang= 1.57 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758081817 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0091 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 -0.000134935 0.000690044 -0.001053891 2 6 -0.000984935 0.000349983 -0.000857538 3 6 0.000309040 -0.000343296 0.000376950 4 6 0.000079979 -0.000264768 0.001512081 5 6 0.001341719 0.000146260 0.000075179 6 6 -0.001189647 -0.000038177 -0.000974658 7 1 -0.000420899 0.000163661 -0.000229443 8 1 -0.000019087 -0.000176774 -0.000030982 9 1 0.000130142 -0.000028682 0.000182789 10 1 -0.000312379 -0.000610041 0.001153396 11 1 0.000246204 0.000114897 0.000137303 12 1 0.000393482 0.000153720 -0.000218318 13 1 0.000277525 -0.000251595 0.000114927 14 1 -0.000182317 0.000374605 0.000487986 15 6 0.000468367 -0.000363789 -0.001073262 16 1 0.000019686 -0.000075094 0.000912919 17 6 -0.000714702 0.000218698 -0.000215385 18 1 0.000361840 -0.000061183 -0.000606550 19 6 0.000633102 0.000671161 0.001522813 20 6 -0.000702388 -0.000507800 -0.001929511 21 8 0.000468837 0.001859404 0.000972417 22 8 0.000064879 -0.002017124 -0.000634831 23 8 -0.000133510 -0.000004112 0.000375608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017124 RMS 0.000699094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001957851 RMS 0.000386577 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00736 0.00921 0.01167 0.01740 Eigenvalues --- 0.01959 0.02135 0.02176 0.03050 0.03405 Eigenvalues --- 0.04031 0.04110 0.04344 0.04796 0.05037 Eigenvalues --- 0.05129 0.05191 0.05265 0.05354 0.05785 Eigenvalues --- 0.05988 0.06867 0.07724 0.07873 0.08011 Eigenvalues --- 0.08334 0.08843 0.08980 0.10468 0.10656 Eigenvalues --- 0.13526 0.15924 0.16019 0.16470 0.18715 Eigenvalues --- 0.19183 0.22735 0.24672 0.24999 0.25395 Eigenvalues --- 0.26754 0.27621 0.27682 0.28694 0.29837 Eigenvalues --- 0.31862 0.32815 0.34196 0.37011 0.37205 Eigenvalues --- 0.37227 0.37229 0.37230 0.37231 0.37235 Eigenvalues --- 0.37240 0.37384 0.38047 0.39858 0.40540 Eigenvalues --- 0.56178 0.80203 0.92324 RFO step: Lambda=-2.80788901D-04 EMin= 2.60860026D-03 Quartic linear search produced a step of -0.00312. Iteration 1 RMS(Cart)= 0.01896062 RMS(Int)= 0.00021810 Iteration 2 RMS(Cart)= 0.00026299 RMS(Int)= 0.00004519 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94209 0.00012 0.00000 0.00106 0.00108 2.94317 R2 2.94148 0.00031 0.00001 -0.00231 -0.00229 2.93919 R3 2.07543 -0.00086 0.00001 -0.00287 -0.00287 2.07256 R4 2.06724 0.00007 0.00000 -0.00002 -0.00002 2.06722 R5 2.93753 0.00064 0.00000 0.00081 0.00081 2.93834 R6 2.06740 0.00004 0.00000 -0.00050 -0.00050 2.06690 R7 2.07332 -0.00020 0.00000 -0.00031 -0.00031 2.07301 R8 2.85658 0.00098 0.00001 0.00149 0.00152 2.85810 R9 2.06552 -0.00018 0.00000 -0.00055 -0.00055 2.06497 R10 2.94638 0.00035 0.00001 -0.00079 -0.00079 2.94559 R11 2.53041 0.00000 0.00000 -0.00013 -0.00011 2.53030 R12 2.05282 0.00000 0.00000 -0.00005 -0.00005 2.05277 R13 2.85387 0.00133 0.00002 0.00330 0.00332 2.85719 R14 2.05236 0.00008 0.00000 0.00006 0.00006 2.05241 R15 2.06360 0.00039 0.00000 0.00059 0.00059 2.06420 R16 2.94267 0.00046 -0.00002 0.00095 0.00092 2.94359 R17 2.07364 -0.00067 0.00000 -0.00177 -0.00176 2.07187 R18 2.90914 0.00004 0.00000 -0.00058 -0.00067 2.90847 R19 2.87578 0.00002 0.00001 -0.00170 -0.00170 2.87408 R20 2.06980 0.00020 0.00000 0.00052 0.00052 2.07031 R21 2.87125 0.00028 0.00000 0.00031 0.00030 2.87155 R22 2.26141 0.00196 0.00000 0.00234 0.00234 2.26375 R23 2.62529 0.00082 0.00000 0.00205 0.00209 2.62739 R24 2.26115 0.00186 0.00000 0.00254 0.00253 2.26368 R25 2.62562 0.00084 0.00000 0.00138 0.00142 2.62704 A1 1.91123 -0.00007 0.00001 -0.00094 -0.00117 1.91006 A2 1.93743 -0.00036 -0.00001 0.00045 0.00047 1.93790 A3 1.93630 0.00016 0.00001 -0.00253 -0.00248 1.93381 A4 1.89710 0.00056 -0.00002 0.01222 0.01228 1.90937 A5 1.91269 -0.00015 0.00002 -0.00826 -0.00819 1.90451 A6 1.86826 -0.00014 0.00000 -0.00076 -0.00077 1.86749 A7 1.91006 0.00004 -0.00001 0.00089 0.00066 1.91072 A8 1.93303 0.00017 0.00000 -0.00005 0.00001 1.93304 A9 1.93510 -0.00004 0.00000 0.00182 0.00189 1.93699 A10 1.90104 -0.00035 -0.00002 0.00097 0.00103 1.90207 A11 1.91530 0.00024 0.00001 -0.00242 -0.00234 1.91296 A12 1.86868 -0.00005 0.00000 -0.00129 -0.00132 1.86735 A13 1.87615 0.00021 -0.00002 0.00695 0.00690 1.88305 A14 1.95001 -0.00013 0.00000 -0.00341 -0.00335 1.94667 A15 1.85612 0.00015 0.00000 -0.00136 -0.00142 1.85471 A16 1.96328 0.00003 0.00001 0.00032 0.00032 1.96361 A17 1.89882 -0.00017 0.00002 -0.00307 -0.00303 1.89579 A18 1.91555 -0.00007 -0.00001 0.00052 0.00052 1.91608 A19 2.00084 -0.00021 0.00000 -0.00146 -0.00160 1.99924 A20 2.11609 0.00028 0.00000 0.00239 0.00232 2.11841 A21 2.16571 -0.00007 0.00000 -0.00015 -0.00021 2.16549 A22 1.99812 -0.00003 0.00000 -0.00010 -0.00017 1.99795 A23 2.16855 -0.00036 0.00000 -0.00221 -0.00218 2.16636 A24 2.11650 0.00039 0.00000 0.00234 0.00237 2.11887 A25 1.89272 0.00020 0.00001 -0.00088 -0.00092 1.89180 A26 1.94885 -0.00021 -0.00001 -0.00191 -0.00187 1.94698 A27 1.84930 0.00038 -0.00003 0.00739 0.00731 1.85661 A28 1.96921 -0.00010 -0.00001 -0.00034 -0.00034 1.96887 A29 1.88715 -0.00041 0.00001 -0.00299 -0.00298 1.88418 A30 1.91179 0.00017 0.00003 -0.00082 -0.00078 1.91101 A31 1.91502 -0.00009 0.00001 -0.00332 -0.00329 1.91172 A32 1.91886 -0.00004 0.00000 -0.00033 -0.00042 1.91844 A33 1.96885 -0.00028 0.00001 -0.00568 -0.00558 1.96327 A34 1.96494 0.00002 -0.00002 0.00518 0.00517 1.97011 A35 1.87542 0.00010 0.00000 0.00253 0.00249 1.87791 A36 1.81969 0.00029 0.00000 0.00194 0.00191 1.82161 A37 1.91340 0.00005 0.00000 0.00004 -0.00004 1.91336 A38 1.89845 0.00033 0.00000 0.00272 0.00274 1.90120 A39 1.96618 -0.00055 -0.00002 -0.00035 -0.00031 1.96587 A40 1.97361 -0.00025 0.00000 -0.00129 -0.00128 1.97232 A41 1.82373 0.00036 0.00000 0.00045 0.00045 1.82418 A42 1.88893 0.00003 0.00001 -0.00175 -0.00175 1.88718 A43 2.24738 -0.00044 0.00000 -0.00164 -0.00164 2.24574 A44 1.91754 -0.00058 0.00000 -0.00139 -0.00145 1.91609 A45 2.11813 0.00102 0.00001 0.00320 0.00321 2.12134 A46 2.24698 -0.00046 0.00000 -0.00188 -0.00190 2.24509 A47 1.91766 -0.00043 -0.00001 -0.00105 -0.00114 1.91652 A48 2.11838 0.00090 0.00001 0.00321 0.00320 2.12158 A49 1.94445 0.00037 0.00001 0.00108 0.00109 1.94554 D1 -0.05926 0.00023 -0.00010 0.03655 0.03644 -0.02282 D2 2.03684 -0.00008 -0.00012 0.03829 0.03814 2.07498 D3 -2.17443 -0.00006 -0.00011 0.03781 0.03771 -2.13671 D4 2.03547 0.00066 -0.00013 0.05142 0.05127 2.08673 D5 -2.15162 0.00035 -0.00015 0.05316 0.05297 -2.09865 D6 -0.07970 0.00037 -0.00014 0.05268 0.05254 -0.02716 D7 -2.17271 0.00036 -0.00013 0.04911 0.04900 -2.12372 D8 -0.07661 0.00005 -0.00015 0.05086 0.05070 -0.02591 D9 1.99531 0.00006 -0.00015 0.05038 0.05027 2.04558 D10 -0.91330 -0.00009 0.00007 -0.02432 -0.02424 -0.93754 D11 -3.09365 0.00003 0.00008 -0.02195 -0.02187 -3.11552 D12 1.10916 -0.00028 0.00007 -0.02445 -0.02440 1.08476 D13 -3.03254 0.00004 0.00010 -0.03190 -0.03179 -3.06433 D14 1.07030 0.00017 0.00011 -0.02953 -0.02942 1.04088 D15 -1.01008 -0.00015 0.00009 -0.03203 -0.03195 -1.04203 D16 1.21437 -0.00002 0.00010 -0.03333 -0.03322 1.18115 D17 -0.96598 0.00010 0.00011 -0.03096 -0.03085 -0.99683 D18 -3.04636 -0.00022 0.00010 -0.03346 -0.03338 -3.07974 D19 0.99380 -0.00003 0.00008 -0.02442 -0.02436 0.96944 D20 -3.12743 0.00006 0.00008 -0.02142 -0.02135 3.13440 D21 -1.03760 0.00000 0.00006 -0.02356 -0.02348 -1.06109 D22 -1.12177 -0.00004 0.00009 -0.02550 -0.02541 -1.14718 D23 1.04018 0.00006 0.00009 -0.02251 -0.02241 1.01777 D24 3.13001 -0.00001 0.00008 -0.02465 -0.02454 3.10547 D25 3.12090 0.00009 0.00009 -0.02314 -0.02309 3.09782 D26 -1.00033 0.00019 0.00009 -0.02014 -0.02008 -1.02041 D27 1.08950 0.00012 0.00007 -0.02228 -0.02221 1.06729 D28 -0.99786 -0.00006 -0.00002 -0.00815 -0.00811 -1.00597 D29 2.10939 0.00015 -0.00003 0.01612 0.01615 2.12555 D30 3.13148 -0.00006 -0.00002 -0.00894 -0.00896 3.12251 D31 -0.04446 0.00015 -0.00002 0.01533 0.01530 -0.02916 D32 1.00530 0.00014 -0.00002 -0.00767 -0.00772 0.99758 D33 -2.17063 0.00035 -0.00003 0.01660 0.01654 -2.15409 D34 1.10665 -0.00016 0.00002 -0.01147 -0.01151 1.09514 D35 -1.05952 -0.00009 0.00002 -0.01168 -0.01170 -1.07122 D36 3.12944 -0.00001 0.00001 -0.01110 -0.01117 3.11827 D37 -0.90949 -0.00039 0.00003 -0.01735 -0.01733 -0.92681 D38 -3.07566 -0.00033 0.00003 -0.01756 -0.01751 -3.09317 D39 1.11330 -0.00024 0.00003 -0.01699 -0.01698 1.09632 D40 -3.06445 -0.00026 0.00002 -0.01607 -0.01608 -3.08052 D41 1.05257 -0.00020 0.00002 -0.01628 -0.01626 1.03631 D42 -1.04166 -0.00011 0.00001 -0.01571 -0.01573 -1.05739 D43 -0.02713 0.00027 0.00000 0.02121 0.02119 -0.00594 D44 3.12042 0.00005 0.00001 0.01351 0.01351 3.13392 D45 -3.13327 0.00005 0.00000 -0.00390 -0.00388 -3.13715 D46 0.01427 -0.00017 0.00002 -0.01159 -0.01156 0.00271 D47 1.01583 -0.00014 -0.00002 -0.00863 -0.00871 1.00712 D48 -3.09909 -0.00034 -0.00003 -0.01197 -0.01202 -3.11111 D49 -0.98194 -0.00047 0.00001 -0.01529 -0.01527 -0.99720 D50 -2.13151 0.00006 -0.00003 -0.00121 -0.00128 -2.13279 D51 0.03675 -0.00013 -0.00004 -0.00455 -0.00459 0.03216 D52 2.15390 -0.00026 -0.00001 -0.00787 -0.00784 2.14606 D53 1.12313 0.00004 0.00000 -0.00711 -0.00708 1.11605 D54 -1.04694 0.00009 0.00002 -0.01115 -0.01107 -1.05801 D55 -3.06983 -0.00008 0.00001 -0.00990 -0.00981 -3.07963 D56 -3.13383 0.00025 0.00000 -0.00584 -0.00589 -3.13972 D57 0.97929 0.00031 0.00002 -0.00988 -0.00988 0.96941 D58 -1.04359 0.00014 0.00001 -0.00863 -0.00862 -1.05221 D59 -0.98148 -0.00002 0.00001 -0.00868 -0.00869 -0.99018 D60 3.13164 0.00003 0.00003 -0.01273 -0.01269 3.11895 D61 1.10875 -0.00014 0.00002 -0.01147 -0.01142 1.09733 D62 -0.04996 -0.00003 -0.00003 0.02093 0.02088 -0.02908 D63 2.07166 0.00025 -0.00003 0.02356 0.02349 2.09516 D64 -2.16125 0.00039 -0.00002 0.02107 0.02101 -2.14023 D65 -2.19084 0.00010 -0.00004 0.02183 0.02182 -2.16902 D66 -0.06922 0.00038 -0.00003 0.02447 0.02443 -0.04478 D67 1.98106 0.00051 -0.00002 0.02197 0.02195 2.00301 D68 2.06498 -0.00021 -0.00002 0.01516 0.01517 2.08015 D69 -2.09659 0.00008 -0.00002 0.01779 0.01778 -2.07880 D70 -0.04631 0.00021 -0.00001 0.01530 0.01530 -0.03101 D71 -1.02399 0.00045 0.00016 -0.00186 -0.00176 -1.02576 D72 2.13734 -0.00028 0.00002 -0.01885 -0.01888 2.11846 D73 1.08893 0.00024 0.00018 -0.00781 -0.00764 1.08129 D74 -2.03293 -0.00049 0.00004 -0.02480 -0.02476 -2.05768 D75 -3.10533 0.00046 0.00015 0.00032 0.00048 -3.10485 D76 0.05600 -0.00027 0.00002 -0.01667 -0.01664 0.03937 D77 1.07240 0.00021 0.00011 0.00164 0.00180 1.07420 D78 -2.05192 -0.00012 0.00000 -0.01000 -0.00992 -2.06184 D79 -3.13492 0.00020 0.00011 0.00178 0.00186 -3.13306 D80 0.02395 -0.00013 0.00000 -0.00986 -0.00986 0.01409 D81 -1.02731 0.00012 0.00012 -0.00036 -0.00026 -1.02757 D82 2.13155 -0.00021 0.00000 -0.01200 -0.01198 2.11957 D83 0.01164 -0.00003 0.00002 -0.00058 -0.00055 0.01108 D84 -3.11419 -0.00032 -0.00009 -0.01116 -0.01124 -3.12543 D85 -0.04363 0.00020 -0.00002 0.01121 0.01117 -0.03246 D86 3.11599 -0.00046 -0.00015 -0.00425 -0.00446 3.11153 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.082460 0.001800 NO RMS Displacement 0.018951 0.001200 NO Predicted change in Energy=-1.465375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149548 0.771152 -0.043159 2 6 0 -1.111902 -0.785299 -0.084687 3 6 0 0.338662 -1.261098 -0.379978 4 6 0 1.248523 -0.653767 0.664424 5 6 0 1.216682 0.683675 0.720000 6 6 0 0.282801 1.330012 -0.278065 7 1 0 0.404997 -2.351418 -0.409467 8 1 0 -1.436847 -1.206504 0.870980 9 1 0 -1.790588 -1.174243 -0.853772 10 1 0 -1.826026 1.169121 -0.809231 11 1 0 -1.518121 1.125130 0.924064 12 1 0 1.860908 -1.275367 1.311420 13 1 0 1.801468 1.278672 1.415410 14 1 0 0.300762 2.421120 -0.229732 15 6 0 0.707100 0.865797 -1.703140 16 1 0 0.046050 1.322180 -2.449324 17 6 0 0.716510 -0.671703 -1.772642 18 1 0 0.028218 -1.070479 -2.525961 19 6 0 2.133448 -1.025380 -2.192469 20 6 0 2.133434 1.267859 -2.045266 21 8 0 2.612640 2.365082 -2.082716 22 8 0 2.609315 -2.107979 -2.383660 23 8 0 2.884933 0.135379 -2.337351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557460 0.000000 3 C 2.541310 1.554901 0.000000 4 C 2.877814 2.479935 1.512440 0.000000 5 C 2.487791 2.868398 2.400628 1.338975 0.000000 6 C 1.555355 2.541088 2.593715 2.399226 1.511959 7 H 3.507312 2.204358 1.092734 2.178715 3.338611 8 H 2.197570 1.093756 2.172627 2.749436 3.261408 9 H 2.202859 1.096989 2.183055 3.436861 3.869405 10 H 1.096753 2.203337 3.282696 3.866191 3.439807 11 H 1.093923 2.198256 3.292758 3.299425 2.777709 12 H 3.884067 3.320675 2.275580 1.086281 2.145379 13 H 3.330690 3.872724 3.437100 2.145705 1.086090 14 H 2.204677 3.506819 3.685477 3.339565 2.181654 15 C 2.492315 2.941815 2.531835 2.864887 2.482831 16 H 2.742757 3.372511 3.322822 3.878884 3.438413 17 C 2.924913 2.491021 1.558740 2.494524 2.881056 18 H 3.308027 2.709432 2.176685 3.441127 3.876308 19 C 4.315684 3.877201 2.561630 3.013806 3.499115 20 C 3.877256 4.311790 3.519945 3.437751 2.971262 21 O 4.566668 5.271549 4.606460 4.303608 3.554018 22 O 5.281703 4.569707 3.144490 3.641058 4.400621 23 O 4.684502 4.679405 3.502136 3.508738 3.525774 6 7 8 9 10 6 C 0.000000 7 H 3.685801 0.000000 8 H 3.272828 2.518484 0.000000 9 H 3.301768 2.530562 1.760950 0.000000 10 H 2.180636 4.187060 2.935671 2.344055 0.000000 11 H 2.174951 4.190832 2.333653 2.919256 1.760981 12 H 3.435824 2.497803 3.327750 4.246376 4.905728 13 H 2.275268 4.296262 4.118153 4.906001 4.256729 14 H 1.092326 4.777059 4.170193 4.205926 2.535064 15 C 1.557679 3.480708 3.939167 3.334911 2.703295 16 H 2.184142 4.217249 4.429181 3.485851 2.493591 17 C 2.535493 2.185573 3.451333 2.717059 3.283486 18 H 3.298516 2.502462 3.701909 2.472861 3.376565 19 C 3.554955 2.815141 4.707923 4.148775 4.733562 20 C 2.559629 4.331570 5.232004 4.772994 4.149078 21 O 3.123505 5.469810 6.154582 5.781482 4.770098 22 O 4.654673 2.969128 5.270367 4.750955 5.735020 23 O 3.526882 4.006368 5.547235 5.077067 5.059338 11 12 13 14 15 11 H 0.000000 12 H 4.162964 0.000000 13 H 3.359266 2.556846 0.000000 14 H 2.513796 4.298048 2.502758 0.000000 15 C 3.452690 3.873426 3.330686 2.180613 0.000000 16 H 3.723602 4.917739 4.244945 2.489806 1.096387 17 C 3.936294 3.344472 3.891629 3.481231 1.539098 18 H 4.372018 4.257491 4.919079 4.187865 2.210674 19 C 5.260364 3.523352 4.293677 4.369146 2.418773 20 C 4.708624 4.220143 3.476578 2.825749 1.520899 21 O 5.257508 5.033699 3.751689 2.963354 2.454183 22 O 6.199174 3.860954 5.153150 5.521010 3.595118 23 O 5.568062 4.043805 4.069918 4.042846 2.383000 16 17 18 19 20 16 H 0.000000 17 C 2.209748 0.000000 18 H 2.393953 1.095563 0.000000 19 C 3.151864 1.519558 2.131958 0.000000 20 C 2.126826 2.417415 3.182896 2.297958 0.000000 21 O 2.794536 3.593538 4.321895 3.425916 1.197890 22 O 4.282597 2.453353 2.785448 1.197925 3.425967 23 O 3.079008 2.381666 3.106523 1.390353 1.390171 21 22 23 21 O 0.000000 22 O 4.483174 0.000000 23 O 2.260654 2.260700 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 -2.367294 0.725417 -0.621781 2 6 0 -2.347745 -0.830304 -0.550854 3 6 0 -1.037560 -1.301283 0.141470 4 6 0 -0.956762 -0.625219 1.491983 5 6 0 -0.985486 0.712689 1.446927 6 6 0 -1.085070 1.290497 0.053284 7 1 0 -0.992263 -2.390558 0.215613 8 1 0 -3.204443 -1.203175 0.017773 9 1 0 -2.412712 -1.270076 -1.553733 10 1 0 -2.414338 1.071503 -1.661434 11 1 0 -3.247596 1.126521 -0.111044 12 1 0 -0.891367 -1.201976 2.410177 13 1 0 -0.943823 1.352855 2.323308 14 1 0 -1.075882 2.382760 0.046105 15 6 0 0.120083 0.755103 -0.775767 16 1 0 0.074163 1.160813 -1.793291 17 6 0 0.135243 -0.783617 -0.745222 18 1 0 0.052745 -1.232477 -1.741202 19 6 0 1.499001 -1.139936 -0.177544 20 6 0 1.460416 1.157696 -0.180319 21 8 0 1.884796 2.257801 0.030894 22 8 0 1.965988 -2.224632 0.023408 23 8 0 2.205036 0.021526 0.115032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841291 0.8930399 0.6621240 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2388062215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004343 -0.001256 0.001427 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758252644 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0091 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 0.000413797 -0.000487558 0.000219718 2 6 -0.000466375 0.000477998 -0.000261188 3 6 -0.000271829 -0.000554991 0.000678983 4 6 0.000428184 -0.000071332 0.000135266 5 6 -0.000050869 0.000176033 0.000704706 6 6 -0.000161788 0.000394631 -0.000829992 7 1 -0.000185365 -0.000024046 -0.000280024 8 1 -0.000082419 -0.000202473 0.000175522 9 1 0.000093596 0.000044761 0.000058525 10 1 -0.000081130 -0.000062233 0.000055672 11 1 -0.000082241 0.000124672 0.000104627 12 1 0.000102587 0.000021925 -0.000105938 13 1 0.000093032 -0.000007418 0.000043014 14 1 0.000021510 0.000196957 0.000466708 15 6 0.000072521 0.000091066 -0.000913042 16 1 -0.000294262 -0.000224831 0.000301455 17 6 -0.000673044 0.000193250 -0.000214605 18 1 0.000342508 -0.000097237 -0.000359324 19 6 0.000570203 -0.000319670 -0.000008740 20 6 0.000334808 0.000469345 -0.000369806 21 8 -0.000150013 -0.000614696 0.000156031 22 8 -0.000187492 0.000542126 0.000216659 23 8 0.000214080 -0.000066279 0.000025771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913042 RMS 0.000331454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630480 RMS 0.000156368 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 DE= -1.71D-04 DEPred=-1.47D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 9.9421D-01 6.2831D-01 Trust test= 1.17D+00 RLast= 2.09D-01 DXMaxT set to 6.28D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00730 0.00878 0.01154 0.01726 Eigenvalues --- 0.02018 0.02108 0.02238 0.03014 0.03384 Eigenvalues --- 0.03961 0.04142 0.04329 0.04837 0.05053 Eigenvalues --- 0.05090 0.05161 0.05258 0.05370 0.05740 Eigenvalues --- 0.05982 0.06859 0.07732 0.07863 0.08023 Eigenvalues --- 0.08283 0.08843 0.09076 0.10503 0.10777 Eigenvalues --- 0.13498 0.15943 0.16004 0.16435 0.18657 Eigenvalues --- 0.19447 0.22912 0.24999 0.25095 0.25633 Eigenvalues --- 0.26774 0.27553 0.27699 0.28740 0.29773 Eigenvalues --- 0.31624 0.32777 0.34192 0.37023 0.37220 Eigenvalues --- 0.37228 0.37230 0.37231 0.37235 0.37236 Eigenvalues --- 0.37269 0.37338 0.37910 0.39844 0.40440 Eigenvalues --- 0.56221 0.80206 0.95717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.16308131D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26735 -0.26735 Iteration 1 RMS(Cart)= 0.01336311 RMS(Int)= 0.00009001 Iteration 2 RMS(Cart)= 0.00011593 RMS(Int)= 0.00003041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94317 -0.00010 0.00029 -0.00070 -0.00039 2.94278 R2 2.93919 0.00015 -0.00061 -0.00025 -0.00085 2.93834 R3 2.07256 -0.00001 -0.00077 -0.00011 -0.00088 2.07168 R4 2.06722 0.00016 -0.00001 0.00062 0.00062 2.06783 R5 2.93834 0.00028 0.00022 0.00143 0.00165 2.93999 R6 2.06690 0.00026 -0.00013 0.00077 0.00063 2.06753 R7 2.07301 -0.00011 -0.00008 -0.00015 -0.00023 2.07278 R8 2.85810 0.00046 0.00041 0.00109 0.00150 2.85960 R9 2.06497 0.00002 -0.00015 0.00018 0.00004 2.06501 R10 2.94559 0.00061 -0.00021 0.00192 0.00170 2.94729 R11 2.53030 0.00023 -0.00003 0.00061 0.00058 2.53088 R12 2.05277 -0.00002 -0.00001 -0.00002 -0.00003 2.05274 R13 2.85719 0.00050 0.00089 0.00146 0.00234 2.85953 R14 2.05241 0.00007 0.00002 0.00025 0.00027 2.05268 R15 2.06420 0.00022 0.00016 0.00061 0.00077 2.06497 R16 2.94359 0.00063 0.00025 0.00460 0.00484 2.94842 R17 2.07187 -0.00012 -0.00047 -0.00023 -0.00070 2.07117 R18 2.90847 -0.00006 -0.00018 0.00086 0.00061 2.90909 R19 2.87408 0.00031 -0.00045 0.00108 0.00061 2.87469 R20 2.07031 0.00007 0.00014 0.00032 0.00046 2.07078 R21 2.87155 0.00035 0.00008 0.00156 0.00163 2.87318 R22 2.26375 -0.00060 0.00062 -0.00113 -0.00051 2.26324 R23 2.62739 -0.00003 0.00056 -0.00058 0.00001 2.62740 R24 2.26368 -0.00063 0.00068 -0.00109 -0.00041 2.26327 R25 2.62704 0.00004 0.00038 -0.00052 -0.00011 2.62693 A1 1.91006 0.00025 -0.00031 0.00073 0.00027 1.91033 A2 1.93790 -0.00015 0.00013 -0.00107 -0.00092 1.93698 A3 1.93381 0.00000 -0.00066 0.00068 0.00005 1.93386 A4 1.90937 -0.00005 0.00328 0.00062 0.00395 1.91333 A5 1.90451 -0.00006 -0.00219 -0.00043 -0.00258 1.90193 A6 1.86749 0.00001 -0.00021 -0.00056 -0.00077 1.86671 A7 1.91072 -0.00011 0.00018 0.00027 0.00030 1.91102 A8 1.93304 0.00013 0.00000 0.00113 0.00118 1.93422 A9 1.93699 0.00000 0.00051 -0.00046 0.00008 1.93707 A10 1.90207 -0.00005 0.00027 0.00050 0.00082 1.90289 A11 1.91296 0.00007 -0.00063 -0.00108 -0.00167 1.91130 A12 1.86735 -0.00003 -0.00035 -0.00038 -0.00076 1.86660 A13 1.88305 -0.00001 0.00184 0.00238 0.00421 1.88726 A14 1.94667 0.00002 -0.00089 -0.00020 -0.00106 1.94560 A15 1.85471 0.00008 -0.00038 0.00130 0.00087 1.85558 A16 1.96361 0.00009 0.00009 0.00224 0.00231 1.96592 A17 1.89579 -0.00008 -0.00081 -0.00391 -0.00471 1.89108 A18 1.91608 -0.00011 0.00014 -0.00192 -0.00176 1.91431 A19 1.99924 0.00002 -0.00043 0.00007 -0.00041 1.99883 A20 2.11841 0.00000 0.00062 0.00001 0.00061 2.11902 A21 2.16549 -0.00002 -0.00006 -0.00008 -0.00016 2.16533 A22 1.99795 -0.00010 -0.00005 0.00007 -0.00001 1.99794 A23 2.16636 -0.00001 -0.00058 -0.00027 -0.00084 2.16552 A24 2.11887 0.00011 0.00063 0.00021 0.00086 2.11972 A25 1.89180 -0.00019 -0.00025 -0.00471 -0.00498 1.88682 A26 1.94698 0.00005 -0.00050 -0.00021 -0.00070 1.94628 A27 1.85661 0.00005 0.00195 0.00249 0.00440 1.86101 A28 1.96887 -0.00013 -0.00009 -0.00271 -0.00282 1.96604 A29 1.88418 0.00008 -0.00080 0.00227 0.00149 1.88566 A30 1.91101 0.00015 -0.00021 0.00324 0.00305 1.91406 A31 1.91172 0.00002 -0.00088 -0.00040 -0.00128 1.91045 A32 1.91844 -0.00005 -0.00011 -0.00096 -0.00114 1.91731 A33 1.96327 -0.00005 -0.00149 -0.00113 -0.00256 1.96071 A34 1.97011 -0.00008 0.00138 -0.00069 0.00070 1.97081 A35 1.87791 0.00018 0.00067 0.00334 0.00399 1.88190 A36 1.82161 -0.00002 0.00051 -0.00008 0.00040 1.82201 A37 1.91336 0.00007 -0.00001 0.00076 0.00069 1.91405 A38 1.90120 0.00008 0.00073 0.00189 0.00264 1.90383 A39 1.96587 -0.00009 -0.00008 -0.00185 -0.00187 1.96399 A40 1.97232 -0.00001 -0.00034 0.00081 0.00048 1.97280 A41 1.82418 -0.00007 0.00012 -0.00097 -0.00087 1.82332 A42 1.88718 0.00001 -0.00047 -0.00083 -0.00131 1.88588 A43 2.24574 -0.00004 -0.00044 -0.00004 -0.00046 2.24529 A44 1.91609 0.00012 -0.00039 0.00123 0.00079 1.91688 A45 2.12134 -0.00008 0.00086 -0.00122 -0.00034 2.12100 A46 2.24509 0.00003 -0.00051 0.00033 -0.00017 2.24492 A47 1.91652 0.00009 -0.00030 0.00091 0.00054 1.91706 A48 2.12158 -0.00012 0.00086 -0.00123 -0.00037 2.12120 A49 1.94554 -0.00011 0.00029 -0.00072 -0.00044 1.94510 D1 -0.02282 0.00010 0.00974 0.01165 0.02138 -0.00144 D2 2.07498 0.00004 0.01020 0.01316 0.02334 2.09833 D3 -2.13671 0.00008 0.01008 0.01312 0.02321 -2.11350 D4 2.08673 0.00010 0.01371 0.01222 0.02591 2.11264 D5 -2.09865 0.00004 0.01416 0.01373 0.02787 -2.07078 D6 -0.02716 0.00009 0.01405 0.01369 0.02774 0.00058 D7 -2.12372 0.00001 0.01310 0.01128 0.02438 -2.09933 D8 -0.02591 -0.00005 0.01355 0.01279 0.02634 0.00043 D9 2.04558 -0.00001 0.01344 0.01275 0.02621 2.07179 D10 -0.93754 -0.00016 -0.00648 -0.00983 -0.01630 -0.95384 D11 -3.11552 0.00010 -0.00585 -0.00287 -0.00873 -3.12425 D12 1.08476 -0.00014 -0.00652 -0.00822 -0.01476 1.06999 D13 -3.06433 -0.00010 -0.00850 -0.00937 -0.01785 -3.08218 D14 1.04088 0.00017 -0.00787 -0.00242 -0.01028 1.03060 D15 -1.04203 -0.00008 -0.00854 -0.00776 -0.01632 -1.05835 D16 1.18115 -0.00004 -0.00888 -0.00880 -0.01768 1.16347 D17 -0.99683 0.00022 -0.00825 -0.00185 -0.01011 -1.00694 D18 -3.07974 -0.00002 -0.00892 -0.00720 -0.01614 -3.09588 D19 0.96944 -0.00003 -0.00651 -0.00895 -0.01547 0.95398 D20 3.13440 0.00010 -0.00571 -0.00460 -0.01031 3.12409 D21 -1.06109 0.00003 -0.00628 -0.00624 -0.01250 -1.07359 D22 -1.14718 -0.00008 -0.00679 -0.01082 -0.01761 -1.16480 D23 1.01777 0.00004 -0.00599 -0.00647 -0.01246 1.00532 D24 3.10547 -0.00003 -0.00656 -0.00811 -0.01465 3.09082 D25 3.09782 -0.00005 -0.00617 -0.01004 -0.01623 3.08159 D26 -1.02041 0.00007 -0.00537 -0.00569 -0.01108 -1.03149 D27 1.06729 0.00000 -0.00594 -0.00733 -0.01327 1.05402 D28 -1.00597 0.00006 -0.00217 0.00523 0.00310 -1.00287 D29 2.12555 0.00004 0.00432 0.00596 0.01032 2.13586 D30 3.12251 -0.00003 -0.00240 0.00231 -0.00010 3.12241 D31 -0.02916 -0.00005 0.00409 0.00303 0.00712 -0.02204 D32 0.99758 0.00011 -0.00206 0.00600 0.00389 1.00147 D33 -2.15409 0.00008 0.00442 0.00672 0.01111 -2.14298 D34 1.09514 -0.00008 -0.00308 -0.00708 -0.01020 1.08493 D35 -1.07122 -0.00017 -0.00313 -0.00985 -0.01300 -1.08422 D36 3.11827 -0.00017 -0.00299 -0.00891 -0.01196 3.10631 D37 -0.92681 -0.00007 -0.00463 -0.00862 -0.01325 -0.94006 D38 -3.09317 -0.00016 -0.00468 -0.01138 -0.01605 -3.10922 D39 1.09632 -0.00016 -0.00454 -0.01044 -0.01501 1.08132 D40 -3.08052 -0.00007 -0.00430 -0.00762 -0.01193 -3.09246 D41 1.03631 -0.00015 -0.00435 -0.01039 -0.01474 1.02157 D42 -1.05739 -0.00016 -0.00421 -0.00945 -0.01369 -1.07108 D43 -0.00594 -0.00016 0.00566 -0.00467 0.00098 -0.00496 D44 3.13392 -0.00007 0.00361 0.00052 0.00412 3.13805 D45 -3.13715 -0.00014 -0.00104 -0.00542 -0.00645 3.13958 D46 0.00271 -0.00004 -0.00309 -0.00022 -0.00331 -0.00060 D47 1.00712 0.00008 -0.00233 0.00591 0.00354 1.01066 D48 -3.11111 -0.00008 -0.00321 0.00032 -0.00289 -3.11399 D49 -0.99720 0.00008 -0.00408 0.00423 0.00017 -0.99703 D50 -2.13279 -0.00001 -0.00034 0.00087 0.00049 -2.13230 D51 0.03216 -0.00017 -0.00123 -0.00471 -0.00593 0.02623 D52 2.14606 -0.00001 -0.00210 -0.00081 -0.00288 2.14319 D53 1.11605 0.00005 -0.00189 -0.00612 -0.00799 1.10806 D54 -1.05801 0.00016 -0.00296 -0.00431 -0.00723 -1.06525 D55 -3.07963 0.00025 -0.00262 -0.00291 -0.00547 -3.08510 D56 -3.13972 -0.00011 -0.00157 -0.00921 -0.01081 3.13266 D57 0.96941 0.00001 -0.00264 -0.00741 -0.01005 0.95936 D58 -1.05221 0.00010 -0.00230 -0.00601 -0.00829 -1.06050 D59 -0.99018 -0.00012 -0.00232 -0.00911 -0.01144 -1.00162 D60 3.11895 -0.00001 -0.00339 -0.00730 -0.01069 3.10826 D61 1.09733 0.00008 -0.00305 -0.00590 -0.00893 1.08840 D62 -0.02908 0.00006 0.00558 0.00971 0.01529 -0.01379 D63 2.09516 0.00020 0.00628 0.01324 0.01949 2.11465 D64 -2.14023 0.00017 0.00562 0.01206 0.01764 -2.12259 D65 -2.16902 0.00012 0.00583 0.01142 0.01728 -2.15174 D66 -0.04478 0.00026 0.00653 0.01495 0.02148 -0.02330 D67 2.00301 0.00023 0.00587 0.01377 0.01963 2.02264 D68 2.08015 -0.00004 0.00406 0.00783 0.01191 2.09206 D69 -2.07880 0.00010 0.00475 0.01136 0.01612 -2.06269 D70 -0.03101 0.00007 0.00409 0.01018 0.01426 -0.01674 D71 -1.02576 -0.00001 -0.00047 -0.00889 -0.00941 -1.03516 D72 2.11846 -0.00017 -0.00505 -0.01004 -0.01513 2.10332 D73 1.08129 0.00011 -0.00204 -0.00785 -0.00990 1.07139 D74 -2.05768 -0.00006 -0.00662 -0.00900 -0.01563 -2.07331 D75 -3.10485 0.00009 0.00013 -0.00709 -0.00695 -3.11180 D76 0.03937 -0.00008 -0.00445 -0.00824 -0.01268 0.02669 D77 1.07420 -0.00006 0.00048 -0.01301 -0.01249 1.06171 D78 -2.06184 -0.00003 -0.00265 -0.00859 -0.01120 -2.07304 D79 -3.13306 -0.00006 0.00050 -0.01367 -0.01318 3.13695 D80 0.01409 -0.00003 -0.00264 -0.00925 -0.01189 0.00220 D81 -1.02757 -0.00010 -0.00007 -0.01365 -0.01374 -1.04130 D82 2.11957 -0.00008 -0.00320 -0.00924 -0.01244 2.10713 D83 0.01108 -0.00001 -0.00015 0.00434 0.00421 0.01529 D84 -3.12543 0.00001 -0.00301 0.00838 0.00539 -3.12003 D85 -0.03246 0.00006 0.00299 0.00265 0.00562 -0.02684 D86 3.11153 -0.00010 -0.00119 0.00160 0.00037 3.11190 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.070447 0.001800 NO RMS Displacement 0.013357 0.001200 NO Predicted change in Energy=-3.752842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147053 0.774875 -0.032660 2 6 0 -1.118342 -0.780983 -0.091980 3 6 0 0.332371 -1.262813 -0.381293 4 6 0 1.246339 -0.658152 0.662223 5 6 0 1.219183 0.679740 0.716917 6 6 0 0.284474 1.329062 -0.280316 7 1 0 0.392963 -2.353443 -0.412361 8 1 0 -1.455324 -1.212583 0.855227 9 1 0 -1.791592 -1.156850 -0.872091 10 1 0 -1.834892 1.183636 -0.782085 11 1 0 -1.498050 1.120099 0.944582 12 1 0 1.862438 -1.280978 1.304467 13 1 0 1.810110 1.272667 1.409119 14 1 0 0.306223 2.420352 -0.228571 15 6 0 0.702773 0.862676 -1.709250 16 1 0 0.033394 1.313272 -2.450967 17 6 0 0.719831 -0.675326 -1.773130 18 1 0 0.043113 -1.080377 -2.533907 19 6 0 2.144026 -1.023012 -2.176191 20 6 0 2.126105 1.271416 -2.057358 21 8 0 2.597217 2.371444 -2.106453 22 8 0 2.630391 -2.104151 -2.346381 23 8 0 2.887721 0.141370 -2.331864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557253 0.000000 3 C 2.542128 1.555774 0.000000 4 C 2.874848 2.485081 1.513234 0.000000 5 C 2.483946 2.872638 2.401252 1.339285 0.000000 6 C 1.554904 2.540798 2.594283 2.400537 1.513199 7 H 3.507449 2.204387 1.092754 2.181054 3.340376 8 H 2.198491 1.094092 2.174249 2.764711 3.279177 9 H 2.202643 1.096866 2.182505 3.439745 3.868175 10 H 1.096287 2.202139 3.292837 3.869392 3.439228 11 H 1.094249 2.198352 3.284305 3.282312 2.762082 12 H 3.882200 3.329431 2.276669 1.086264 2.145556 13 H 3.327362 3.878996 3.437724 2.145635 1.086232 14 H 2.204084 3.506649 3.686423 3.339838 2.181094 15 C 2.498103 2.938306 2.533451 2.869193 2.487254 16 H 2.744364 3.358157 3.318004 3.879394 3.441358 17 C 2.935570 2.493252 1.559639 2.491676 2.878522 18 H 3.333870 2.720592 2.179610 3.441115 3.879305 19 C 4.319528 3.878861 2.561494 2.999260 3.482065 20 C 3.880659 4.312944 3.528312 3.448672 2.978118 21 O 4.568282 5.272691 4.616657 4.320751 3.568228 22 O 5.283103 4.570132 3.138521 3.613615 4.373254 23 O 4.686904 4.681491 3.508029 3.506840 3.516949 6 7 8 9 10 6 C 0.000000 7 H 3.686468 0.000000 8 H 3.282729 2.514858 0.000000 9 H 3.292417 2.532877 1.760628 0.000000 10 H 2.182804 4.196542 2.926898 2.342617 0.000000 11 H 2.172886 4.181234 2.334784 2.927622 1.760364 12 H 3.437123 2.501408 3.348737 4.254968 4.908999 13 H 2.277045 4.298229 4.140811 4.907008 4.253862 14 H 1.092733 4.778119 4.180416 4.196584 2.533814 15 C 1.560238 3.481570 3.942160 3.316803 2.720734 16 H 2.185181 4.210701 4.418953 3.453249 2.508479 17 C 2.536848 2.185088 3.453723 2.711269 3.311272 18 H 3.307918 2.498810 3.707968 2.476615 3.423673 19 C 3.547467 2.819107 4.709645 4.148214 4.758636 20 C 2.559844 4.341589 5.242140 4.759168 4.162153 21 O 3.125718 5.482084 6.167648 5.764907 4.775817 22 O 4.643156 2.967939 5.266712 4.756558 5.761538 23 O 3.520846 4.016516 5.554528 5.070728 5.078504 11 12 13 14 15 11 H 0.000000 12 H 4.145789 0.000000 13 H 3.344098 2.556324 0.000000 14 H 2.514427 4.297890 2.502176 0.000000 15 C 3.457270 3.875896 3.334444 2.185410 0.000000 16 H 3.729932 4.917196 4.249545 2.497820 1.096015 17 C 3.940622 3.338258 3.887170 3.484244 1.539423 18 H 4.395130 4.252447 4.920015 4.199869 2.211485 19 C 5.253272 3.501545 4.270374 4.362053 2.418898 20 C 4.708400 4.229196 3.480850 2.824268 1.521223 21 O 5.257936 5.051184 3.766443 2.962682 2.454194 22 O 6.186295 3.820479 5.116595 5.509810 3.594957 23 O 5.561294 4.036977 4.054138 4.035063 2.383679 16 17 18 19 20 16 H 0.000000 17 C 2.210245 0.000000 18 H 2.395105 1.095808 0.000000 19 C 3.160458 1.520420 2.131921 0.000000 20 C 2.129816 2.418305 3.177559 2.297573 0.000000 21 O 2.794925 3.594231 4.315232 3.425285 1.197672 22 O 4.293497 2.453650 2.788779 1.197655 3.425243 23 O 3.087834 2.383049 3.102463 1.390360 1.390114 21 22 23 21 O 0.000000 22 O 4.482144 0.000000 23 O 2.260184 2.260264 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 -2.369390 0.748742 -0.596527 2 6 0 -2.353262 -0.808151 -0.567191 3 6 0 -1.047362 -1.300960 0.119976 4 6 0 -0.956124 -0.647192 1.481645 5 6 0 -0.974208 0.691758 1.457787 6 6 0 -1.075616 1.292740 0.072757 7 1 0 -1.010729 -2.391772 0.173801 8 1 0 -3.214841 -1.195687 -0.015345 9 1 0 -2.411488 -1.220798 -1.581807 10 1 0 -2.436312 1.121281 -1.625401 11 1 0 -3.239029 1.138567 -0.058804 12 1 0 -0.885375 -1.238646 2.390020 13 1 0 -0.920439 1.317030 2.344378 14 1 0 -1.060252 2.385284 0.086022 15 6 0 0.122399 0.760969 -0.773602 16 1 0 0.066392 1.175681 -1.786580 17 6 0 0.132674 -0.778316 -0.755714 18 1 0 0.058980 -1.219220 -1.756198 19 6 0 1.491648 -1.142452 -0.179285 20 6 0 1.467709 1.154994 -0.182835 21 8 0 1.898881 2.252183 0.028560 22 8 0 1.949192 -2.229679 0.027999 23 8 0 2.204712 0.014432 0.114422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842966 0.8931214 0.6621573 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1403278090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004433 -0.000733 0.002367 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758294449 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0092 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 0.000238425 -0.000589156 0.000125256 2 6 0.000173306 0.000258579 0.000039894 3 6 -0.000115302 -0.000204454 0.000168093 4 6 -0.000067139 0.000012142 0.000049755 5 6 0.000113348 -0.000125931 -0.000057552 6 6 0.000302007 0.000178162 -0.000216460 7 1 -0.000003203 0.000028371 -0.000042338 8 1 0.000031147 -0.000050785 0.000048691 9 1 0.000061896 0.000020228 0.000004400 10 1 -0.000098653 0.000143697 -0.000292767 11 1 -0.000016836 0.000041942 -0.000067507 12 1 -0.000088294 -0.000022895 0.000030573 13 1 -0.000013835 0.000029036 -0.000045181 14 1 0.000031477 -0.000059925 0.000002938 15 6 -0.000229465 0.000118283 0.000119547 16 1 -0.000178916 -0.000037023 0.000157106 17 6 -0.000473290 0.000230794 -0.000027331 18 1 0.000226066 0.000054725 -0.000169434 19 6 0.000285886 -0.000089356 0.000232313 20 6 0.000089124 0.000203828 -0.000018289 21 8 -0.000068392 -0.000190152 -0.000001343 22 8 -0.000068464 0.000115678 0.000015728 23 8 -0.000130890 -0.000065788 -0.000056092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589156 RMS 0.000158797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425668 RMS 0.000076380 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -4.18D-05 DEPred=-3.75D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0567D+00 3.9134D-01 Trust test= 1.11D+00 RLast= 1.30D-01 DXMaxT set to 6.28D-01 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00702 0.00787 0.01178 0.01799 Eigenvalues --- 0.02028 0.02085 0.02224 0.02974 0.03397 Eigenvalues --- 0.03947 0.04159 0.04286 0.04786 0.05041 Eigenvalues --- 0.05097 0.05154 0.05255 0.05406 0.05720 Eigenvalues --- 0.06002 0.06849 0.07751 0.07854 0.08039 Eigenvalues --- 0.08343 0.08825 0.09027 0.10545 0.10685 Eigenvalues --- 0.13573 0.15955 0.16058 0.16440 0.18959 Eigenvalues --- 0.19833 0.22910 0.24996 0.25270 0.25596 Eigenvalues --- 0.26842 0.27557 0.27789 0.28809 0.29660 Eigenvalues --- 0.31520 0.32919 0.34296 0.37019 0.37207 Eigenvalues --- 0.37225 0.37230 0.37231 0.37235 0.37240 Eigenvalues --- 0.37253 0.37312 0.38411 0.39846 0.41126 Eigenvalues --- 0.56181 0.80203 0.95459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.62273243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05529 0.00094 -0.05623 Iteration 1 RMS(Cart)= 0.00435019 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94278 -0.00025 0.00004 -0.00102 -0.00097 2.94181 R2 2.93834 -0.00006 -0.00018 0.00046 0.00028 2.93862 R3 2.07168 0.00032 -0.00021 0.00056 0.00035 2.07204 R4 2.06783 -0.00004 0.00003 -0.00004 0.00000 2.06783 R5 2.93999 -0.00027 0.00014 -0.00053 -0.00039 2.93960 R6 2.06753 0.00005 0.00001 0.00019 0.00020 2.06773 R7 2.07278 -0.00005 -0.00003 -0.00016 -0.00019 2.07258 R8 2.85960 -0.00003 0.00017 -0.00026 -0.00010 2.85950 R9 2.06501 -0.00003 -0.00003 -0.00007 -0.00010 2.06491 R10 2.94729 0.00006 0.00005 0.00083 0.00087 2.94816 R11 2.53088 0.00002 0.00003 -0.00003 0.00000 2.53088 R12 2.05274 -0.00002 0.00000 -0.00007 -0.00007 2.05267 R13 2.85953 0.00004 0.00032 0.00034 0.00065 2.86019 R14 2.05268 -0.00002 0.00002 -0.00006 -0.00004 2.05264 R15 2.06497 -0.00006 0.00008 -0.00014 -0.00006 2.06490 R16 2.94842 -0.00043 0.00032 -0.00164 -0.00132 2.94710 R17 2.07117 -0.00001 -0.00014 -0.00017 -0.00031 2.07086 R18 2.90909 -0.00008 0.00000 0.00009 0.00006 2.90915 R19 2.87469 0.00001 -0.00006 0.00024 0.00017 2.87487 R20 2.07078 -0.00004 0.00005 -0.00011 -0.00006 2.07072 R21 2.87318 0.00006 0.00011 0.00050 0.00060 2.87378 R22 2.26324 -0.00013 0.00010 -0.00014 -0.00003 2.26321 R23 2.62740 -0.00010 0.00012 -0.00023 -0.00010 2.62730 R24 2.26327 -0.00020 0.00012 -0.00020 -0.00008 2.26319 R25 2.62693 -0.00001 0.00007 0.00000 0.00009 2.62702 A1 1.91033 0.00010 -0.00005 0.00069 0.00060 1.91093 A2 1.93698 0.00004 -0.00002 -0.00049 -0.00051 1.93647 A3 1.93386 -0.00004 -0.00014 0.00058 0.00045 1.93431 A4 1.91333 -0.00011 0.00091 -0.00087 0.00005 1.91338 A5 1.90193 -0.00002 -0.00060 0.00037 -0.00022 1.90170 A6 1.86671 0.00002 -0.00009 -0.00031 -0.00040 1.86632 A7 1.91102 0.00002 0.00005 -0.00001 0.00001 1.91104 A8 1.93422 0.00004 0.00007 0.00055 0.00063 1.93484 A9 1.93707 -0.00002 0.00011 -0.00026 -0.00014 1.93693 A10 1.90289 -0.00002 0.00010 -0.00037 -0.00025 1.90264 A11 1.91130 -0.00004 -0.00022 -0.00019 -0.00040 1.91089 A12 1.86660 0.00002 -0.00012 0.00027 0.00014 1.86674 A13 1.88726 0.00004 0.00062 -0.00042 0.00019 1.88745 A14 1.94560 0.00003 -0.00025 0.00040 0.00016 1.94577 A15 1.85558 -0.00015 -0.00003 0.00047 0.00042 1.85600 A16 1.96592 -0.00002 0.00015 0.00051 0.00065 1.96657 A17 1.89108 0.00002 -0.00043 -0.00101 -0.00144 1.88964 A18 1.91431 0.00007 -0.00007 0.00002 -0.00004 1.91427 A19 1.99883 -0.00001 -0.00011 -0.00012 -0.00025 1.99858 A20 2.11902 -0.00003 0.00016 -0.00016 0.00000 2.11902 A21 2.16533 0.00004 -0.00002 0.00028 0.00025 2.16559 A22 1.99794 -0.00001 -0.00001 0.00045 0.00043 1.99837 A23 2.16552 0.00006 -0.00017 0.00005 -0.00011 2.16541 A24 2.11972 -0.00004 0.00018 -0.00050 -0.00032 2.11941 A25 1.88682 -0.00004 -0.00033 0.00047 0.00014 1.88695 A26 1.94628 0.00010 -0.00014 0.00042 0.00028 1.94656 A27 1.86101 -0.00016 0.00065 -0.00121 -0.00057 1.86044 A28 1.96604 0.00000 -0.00018 -0.00035 -0.00052 1.96552 A29 1.88566 0.00012 -0.00009 0.00026 0.00018 1.88584 A30 1.91406 -0.00003 0.00012 0.00036 0.00049 1.91454 A31 1.91045 -0.00001 -0.00026 -0.00036 -0.00061 1.90984 A32 1.91731 0.00005 -0.00009 -0.00063 -0.00073 1.91658 A33 1.96071 -0.00008 -0.00046 -0.00013 -0.00057 1.96014 A34 1.97081 -0.00002 0.00033 0.00008 0.00041 1.97122 A35 1.88190 0.00007 0.00036 0.00097 0.00133 1.88323 A36 1.82201 -0.00001 0.00013 0.00012 0.00024 1.82225 A37 1.91405 0.00001 0.00004 0.00103 0.00105 1.91509 A38 1.90383 0.00008 0.00030 0.00137 0.00167 1.90551 A39 1.96399 -0.00009 -0.00012 -0.00171 -0.00181 1.96218 A40 1.97280 -0.00002 -0.00005 -0.00012 -0.00017 1.97263 A41 1.82332 0.00002 -0.00002 -0.00025 -0.00028 1.82304 A42 1.88588 -0.00002 -0.00017 -0.00048 -0.00065 1.88523 A43 2.24529 0.00000 -0.00012 -0.00017 -0.00028 2.24500 A44 1.91688 -0.00003 -0.00004 0.00020 0.00014 1.91702 A45 2.12100 0.00003 0.00016 -0.00002 0.00015 2.12115 A46 2.24492 0.00002 -0.00012 0.00007 -0.00004 2.24487 A47 1.91706 -0.00001 -0.00003 0.00004 -0.00002 1.91705 A48 2.12120 -0.00001 0.00016 -0.00011 0.00005 2.12125 A49 1.94510 0.00004 0.00004 -0.00004 -0.00001 1.94509 D1 -0.00144 -0.00001 0.00323 -0.00064 0.00259 0.00116 D2 2.09833 0.00000 0.00344 -0.00075 0.00269 2.10101 D3 -2.11350 0.00004 0.00340 -0.00023 0.00318 -2.11032 D4 2.11264 -0.00006 0.00432 -0.00158 0.00273 2.11537 D5 -2.07078 -0.00005 0.00452 -0.00169 0.00282 -2.06795 D6 0.00058 -0.00001 0.00449 -0.00117 0.00332 0.00390 D7 -2.09933 -0.00002 0.00410 -0.00191 0.00220 -2.09714 D8 0.00043 -0.00002 0.00431 -0.00202 0.00229 0.00272 D9 2.07179 0.00002 0.00428 -0.00150 0.00279 2.07457 D10 -0.95384 0.00005 -0.00226 0.00169 -0.00057 -0.95440 D11 -3.12425 0.00002 -0.00171 0.00152 -0.00019 -3.12444 D12 1.06999 0.00009 -0.00219 0.00161 -0.00059 1.06941 D13 -3.08218 0.00001 -0.00277 0.00242 -0.00036 -3.08253 D14 1.03060 -0.00002 -0.00222 0.00225 0.00002 1.03062 D15 -1.05835 0.00005 -0.00270 0.00233 -0.00037 -1.05872 D16 1.16347 0.00006 -0.00284 0.00306 0.00022 1.16369 D17 -1.00694 0.00002 -0.00229 0.00289 0.00060 -1.00634 D18 -3.09588 0.00010 -0.00277 0.00298 0.00020 -3.09568 D19 0.95398 0.00002 -0.00222 0.00083 -0.00140 0.95258 D20 3.12409 0.00004 -0.00177 0.00143 -0.00034 3.12375 D21 -1.07359 0.00005 -0.00201 0.00197 -0.00004 -1.07363 D22 -1.16480 -0.00003 -0.00240 0.00038 -0.00202 -1.16682 D23 1.00532 0.00000 -0.00195 0.00099 -0.00096 1.00436 D24 3.09082 0.00000 -0.00219 0.00152 -0.00066 3.09016 D25 3.08159 -0.00002 -0.00220 0.00038 -0.00182 3.07976 D26 -1.03149 0.00001 -0.00174 0.00098 -0.00076 -1.03225 D27 1.05402 0.00001 -0.00198 0.00152 -0.00046 1.05355 D28 -1.00287 -0.00001 -0.00028 -0.00242 -0.00270 -1.00556 D29 2.13586 0.00000 0.00148 -0.00140 0.00009 2.13595 D30 3.12241 -0.00006 -0.00051 -0.00296 -0.00348 3.11894 D31 -0.02204 -0.00005 0.00125 -0.00194 -0.00069 -0.02273 D32 1.00147 -0.00015 -0.00022 -0.00261 -0.00284 0.99863 D33 -2.14298 -0.00014 0.00154 -0.00159 -0.00006 -2.14304 D34 1.08493 0.00000 -0.00121 -0.00312 -0.00434 1.08059 D35 -1.08422 -0.00004 -0.00138 -0.00456 -0.00595 -1.09017 D36 3.10631 -0.00002 -0.00129 -0.00380 -0.00511 3.10120 D37 -0.94006 0.00002 -0.00171 -0.00237 -0.00408 -0.94414 D38 -3.10922 -0.00001 -0.00187 -0.00382 -0.00569 -3.11490 D39 1.08132 0.00000 -0.00178 -0.00306 -0.00485 1.07647 D40 -3.09246 -0.00001 -0.00156 -0.00236 -0.00392 -3.09638 D41 1.02157 -0.00005 -0.00173 -0.00380 -0.00553 1.01604 D42 -1.07108 -0.00003 -0.00164 -0.00304 -0.00469 -1.07577 D43 -0.00496 0.00001 0.00125 0.00336 0.00460 -0.00036 D44 3.13805 -0.00001 0.00099 0.00088 0.00186 3.13991 D45 3.13958 0.00000 -0.00057 0.00231 0.00174 3.14132 D46 -0.00060 -0.00003 -0.00083 -0.00017 -0.00100 -0.00160 D47 1.01066 -0.00013 -0.00029 -0.00354 -0.00384 1.00682 D48 -3.11399 -0.00004 -0.00084 -0.00290 -0.00374 -3.11773 D49 -0.99703 0.00001 -0.00085 -0.00250 -0.00334 -1.00037 D50 -2.13230 -0.00010 -0.00004 -0.00113 -0.00118 -2.13349 D51 0.02623 -0.00001 -0.00059 -0.00049 -0.00108 0.02515 D52 2.14319 0.00004 -0.00060 -0.00009 -0.00068 2.14251 D53 1.10806 0.00000 -0.00084 -0.00314 -0.00397 1.10408 D54 -1.06525 -0.00001 -0.00102 -0.00257 -0.00358 -1.06883 D55 -3.08510 0.00003 -0.00085 -0.00224 -0.00308 -3.08818 D56 3.13266 -0.00007 -0.00093 -0.00308 -0.00402 3.12864 D57 0.95936 -0.00008 -0.00111 -0.00251 -0.00362 0.95573 D58 -1.06050 -0.00004 -0.00094 -0.00219 -0.00312 -1.06362 D59 -1.00162 -0.00001 -0.00112 -0.00312 -0.00424 -1.00587 D60 3.10826 -0.00001 -0.00130 -0.00255 -0.00385 3.10441 D61 1.08840 0.00002 -0.00114 -0.00222 -0.00335 1.08505 D62 -0.01379 0.00005 0.00202 0.00387 0.00588 -0.00791 D63 2.11465 0.00015 0.00240 0.00629 0.00868 2.12333 D64 -2.12259 0.00014 0.00216 0.00550 0.00764 -2.11495 D65 -2.15174 0.00004 0.00218 0.00473 0.00692 -2.14483 D66 -0.02330 0.00014 0.00256 0.00715 0.00971 -0.01359 D67 2.02264 0.00013 0.00232 0.00636 0.00868 2.03132 D68 2.09206 -0.00003 0.00151 0.00346 0.00498 2.09704 D69 -2.06269 0.00007 0.00189 0.00588 0.00777 -2.05491 D70 -0.01674 0.00006 0.00165 0.00509 0.00674 -0.01001 D71 -1.03516 -0.00001 -0.00062 -0.00355 -0.00418 -1.03935 D72 2.10332 -0.00003 -0.00190 -0.00409 -0.00600 2.09732 D73 1.07139 -0.00002 -0.00098 -0.00343 -0.00440 1.06699 D74 -2.07331 -0.00004 -0.00226 -0.00397 -0.00622 -2.07953 D75 -3.11180 -0.00001 -0.00036 -0.00280 -0.00316 -3.11495 D76 0.02669 -0.00003 -0.00164 -0.00334 -0.00498 0.02171 D77 1.06171 0.00002 -0.00059 -0.00501 -0.00559 1.05612 D78 -2.07304 -0.00005 -0.00118 -0.00562 -0.00678 -2.07982 D79 3.13695 0.00000 -0.00062 -0.00482 -0.00545 3.13150 D80 0.00220 -0.00007 -0.00121 -0.00543 -0.00665 -0.00445 D81 -1.04130 -0.00002 -0.00077 -0.00533 -0.00611 -1.04742 D82 2.10713 -0.00008 -0.00136 -0.00595 -0.00731 2.09982 D83 0.01529 0.00005 0.00020 0.00355 0.00375 0.01904 D84 -3.12003 -0.00001 -0.00033 0.00299 0.00266 -3.11737 D85 -0.02684 -0.00001 0.00094 -0.00004 0.00090 -0.02595 D86 3.11190 -0.00003 -0.00023 -0.00053 -0.00077 3.11113 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.027796 0.001800 NO RMS Displacement 0.004350 0.001200 NO Predicted change in Energy=-6.843084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145628 0.775392 -0.031261 2 6 0 -1.119888 -0.779912 -0.092961 3 6 0 0.329920 -1.264050 -0.381861 4 6 0 1.244747 -0.661343 0.661960 5 6 0 1.222195 0.676717 0.714569 6 6 0 0.286280 1.328254 -0.280611 7 1 0 0.388650 -2.354691 -0.414273 8 1 0 -1.458469 -1.213006 0.853115 9 1 0 -1.792782 -1.153060 -0.874539 10 1 0 -1.834420 1.186091 -0.779023 11 1 0 -1.494547 1.120248 0.946853 12 1 0 1.859643 -1.285432 1.304069 13 1 0 1.815590 1.268592 1.405526 14 1 0 0.309746 2.419403 -0.227386 15 6 0 0.700806 0.862737 -1.710162 16 1 0 0.027769 1.311904 -2.449190 17 6 0 0.720289 -0.675317 -1.772876 18 1 0 0.048311 -1.081623 -2.537133 19 6 0 2.147165 -1.020957 -2.169363 20 6 0 2.122669 1.273950 -2.061743 21 8 0 2.590760 2.375001 -2.115514 22 8 0 2.637118 -2.101668 -2.331672 23 8 0 2.887494 0.144714 -2.330845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556740 0.000000 3 C 2.541551 1.555569 0.000000 4 C 2.873788 2.485048 1.513184 0.000000 5 C 2.484469 2.873887 2.401018 1.339284 0.000000 6 C 1.555053 2.541040 2.594647 2.401165 1.513545 7 H 3.506868 2.204281 1.092702 2.181423 3.340436 8 H 2.198571 1.094197 2.173961 2.765547 3.282713 9 H 2.202011 1.096763 2.181952 3.439360 3.868259 10 H 1.096474 2.201455 3.293220 3.869201 3.439938 11 H 1.094247 2.198224 3.283144 3.280086 2.762492 12 H 3.880948 3.329392 2.276592 1.086227 2.145665 13 H 3.328125 3.880575 3.437476 2.145554 1.086212 14 H 2.204394 3.506785 3.686746 3.340084 2.181009 15 C 2.497130 2.937441 2.534791 2.871525 2.487121 16 H 2.740636 3.353301 3.316728 3.879948 3.440856 17 C 2.935885 2.493853 1.560101 2.490718 2.875289 18 H 3.339669 2.725747 2.181234 3.441263 3.878573 19 C 4.317503 3.878555 2.560593 2.993337 3.471992 20 C 3.879843 4.313772 3.532336 3.454658 2.979170 21 O 4.567653 5.273813 4.621649 4.329607 3.573025 22 O 5.280012 4.568803 3.134730 3.602091 4.359015 23 O 4.685287 4.682112 3.510604 3.507881 3.511523 6 7 8 9 10 6 C 0.000000 7 H 3.686791 0.000000 8 H 3.284430 2.514272 0.000000 9 H 3.291225 2.532667 1.760723 0.000000 10 H 2.183115 4.196691 2.925898 2.341471 0.000000 11 H 2.172850 4.180226 2.335415 2.928198 1.760254 12 H 3.437737 2.501967 3.349399 4.254887 4.908544 13 H 2.277149 4.298372 4.145232 4.907488 4.254601 14 H 1.092699 4.778402 4.181921 4.195465 2.534326 15 C 1.559537 3.482616 3.942279 3.313561 2.720101 16 H 2.183994 4.208924 4.414667 3.445283 2.504603 17 C 2.535649 2.185425 3.454261 2.711230 3.313476 18 H 3.309989 2.498613 3.712334 2.481722 3.431932 19 C 3.542467 2.819852 4.708806 4.149362 4.759951 20 C 2.558849 4.346035 5.244607 4.757162 4.160727 21 O 3.126209 5.487577 6.171127 5.762176 4.773043 22 O 4.636557 2.965814 5.263689 4.758898 5.763223 23 O 3.517178 4.020510 5.555934 5.070505 5.078296 11 12 13 14 15 11 H 0.000000 12 H 4.143126 0.000000 13 H 3.345055 2.556417 0.000000 14 H 2.514381 4.298062 2.501667 0.000000 15 C 3.456243 3.878547 3.333913 2.185123 0.000000 16 H 3.726564 4.918218 4.249355 2.498495 1.095852 17 C 3.940365 3.337358 3.883388 3.483443 1.539456 18 H 4.400773 4.251741 4.918470 4.202436 2.211372 19 C 5.249536 3.495332 4.258146 4.357002 2.418910 20 C 4.707391 4.236545 3.480846 2.821989 1.521315 21 O 5.257588 5.062296 3.771307 2.961423 2.454217 22 O 6.180625 3.806484 5.099040 5.503160 3.594896 23 O 5.558530 4.039109 4.046301 4.030327 2.383780 16 17 18 19 20 16 H 0.000000 17 C 2.210437 0.000000 18 H 2.395230 1.095778 0.000000 19 C 3.164235 1.520739 2.131695 0.000000 20 C 2.130766 2.418627 3.174537 2.297559 0.000000 21 O 2.794717 3.594510 4.311619 3.425231 1.197629 22 O 4.298254 2.453766 2.790095 1.197637 3.425247 23 O 3.091013 2.383392 3.099584 1.390307 1.390160 21 22 23 21 O 0.000000 22 O 4.482124 0.000000 23 O 2.260220 2.260293 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 -2.366337 0.761442 -0.588558 2 6 0 -2.357075 -0.795185 -0.572309 3 6 0 -1.053636 -1.299450 0.110742 4 6 0 -0.958446 -0.656180 1.477076 5 6 0 -0.966444 0.683000 1.462473 6 6 0 -1.068675 1.294994 0.081954 7 1 0 -1.021829 -2.390760 0.155781 8 1 0 -3.220356 -1.184226 -0.023984 9 1 0 -2.416368 -1.198849 -1.590361 10 1 0 -2.434278 1.142430 -1.614467 11 1 0 -3.232981 1.151053 -0.045871 12 1 0 -0.890232 -1.254612 2.381020 13 1 0 -0.906931 1.301601 2.353342 14 1 0 -1.048632 2.387286 0.103999 15 6 0 0.124093 0.764546 -0.771324 16 1 0 0.064375 1.184263 -1.781850 17 6 0 0.129601 -0.774860 -0.760276 18 1 0 0.059305 -1.210889 -1.763105 19 6 0 1.485694 -1.145393 -0.180307 20 6 0 1.472414 1.152126 -0.182927 21 8 0 1.908528 2.247179 0.029159 22 8 0 1.937148 -2.234854 0.028496 23 8 0 2.204424 0.007984 0.113123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843087 0.8936891 0.6624494 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2242168798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002059 -0.000261 0.001839 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758303539 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 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 0.000125904 -0.000270722 0.000142683 2 6 0.000204163 0.000042632 0.000087834 3 6 -0.000132289 0.000026400 -0.000057048 4 6 0.000051859 0.000022782 -0.000122485 5 6 -0.000189461 -0.000053957 0.000122201 6 6 0.000346183 0.000047803 0.000080000 7 1 0.000036633 0.000022879 -0.000016564 8 1 0.000003831 0.000010396 -0.000001916 9 1 -0.000011026 -0.000015503 -0.000012973 10 1 0.000005037 0.000151012 -0.000225364 11 1 -0.000007190 0.000005587 -0.000039208 12 1 -0.000054281 -0.000013065 0.000041694 13 1 -0.000014506 0.000036835 -0.000021094 14 1 -0.000011394 -0.000034480 -0.000031770 15 6 -0.000078921 -0.000026407 -0.000030682 16 1 -0.000134057 0.000003522 0.000039423 17 6 -0.000198400 0.000044275 0.000136791 18 1 0.000113339 0.000035292 -0.000109877 19 6 0.000114244 -0.000059843 0.000034711 20 6 0.000025267 0.000070510 0.000031961 21 8 -0.000051501 -0.000125071 -0.000055472 22 8 -0.000024720 0.000111223 0.000027716 23 8 -0.000118714 -0.000032100 -0.000020562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346183 RMS 0.000097700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208073 RMS 0.000051163 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 DE= -9.09D-06 DEPred=-6.84D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 1.0567D+00 1.1510D-01 Trust test= 1.33D+00 RLast= 3.84D-02 DXMaxT set to 6.28D-01 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00496 0.00743 0.01170 0.01750 Eigenvalues --- 0.02055 0.02162 0.02421 0.02996 0.03429 Eigenvalues --- 0.03986 0.04189 0.04202 0.04764 0.05084 Eigenvalues --- 0.05150 0.05170 0.05261 0.05441 0.05748 Eigenvalues --- 0.05997 0.06856 0.07753 0.07894 0.08052 Eigenvalues --- 0.08395 0.08934 0.09143 0.10413 0.10735 Eigenvalues --- 0.13673 0.15973 0.16034 0.16514 0.18731 Eigenvalues --- 0.20407 0.22942 0.24997 0.25113 0.25551 Eigenvalues --- 0.26747 0.27562 0.27810 0.28819 0.29533 Eigenvalues --- 0.31629 0.32885 0.34656 0.37062 0.37182 Eigenvalues --- 0.37223 0.37229 0.37231 0.37235 0.37246 Eigenvalues --- 0.37260 0.37324 0.38157 0.39862 0.40872 Eigenvalues --- 0.56199 0.80196 0.94915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.20846943D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65786 -0.58192 -0.16808 0.09214 Iteration 1 RMS(Cart)= 0.00419111 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94181 -0.00010 -0.00077 0.00007 -0.00070 2.94111 R2 2.93862 -0.00012 0.00033 -0.00007 0.00026 2.93888 R3 2.07204 0.00021 0.00043 0.00011 0.00054 2.07258 R4 2.06783 -0.00003 0.00005 -0.00008 -0.00004 2.06779 R5 2.93960 -0.00019 -0.00020 -0.00010 -0.00030 2.93930 R6 2.06773 -0.00001 0.00022 -0.00014 0.00009 2.06782 R7 2.07258 0.00002 -0.00012 0.00012 0.00000 2.07258 R8 2.85950 -0.00001 -0.00009 0.00004 -0.00005 2.85945 R9 2.06491 -0.00002 -0.00001 -0.00011 -0.00013 2.06478 R10 2.94816 -0.00007 0.00078 -0.00048 0.00030 2.94847 R11 2.53088 0.00001 0.00005 -0.00011 -0.00006 2.53082 R12 2.05267 0.00000 -0.00004 0.00003 -0.00001 2.05266 R13 2.86019 -0.00008 0.00030 -0.00023 0.00007 2.86026 R14 2.05264 0.00000 -0.00001 0.00001 0.00000 2.05265 R15 2.06490 -0.00004 -0.00004 -0.00005 -0.00009 2.06481 R16 2.94710 -0.00009 -0.00059 0.00052 -0.00007 2.94703 R17 2.07086 0.00006 -0.00009 0.00001 -0.00008 2.07078 R18 2.90915 -0.00004 0.00015 -0.00016 -0.00001 2.90914 R19 2.87487 -0.00006 0.00032 -0.00040 -0.00008 2.87479 R20 2.07072 -0.00001 -0.00005 0.00006 0.00001 2.07073 R21 2.87378 0.00001 0.00049 -0.00003 0.00047 2.87425 R22 2.26321 -0.00011 -0.00028 0.00019 -0.00008 2.26312 R23 2.62730 -0.00011 -0.00026 0.00002 -0.00024 2.62706 R24 2.26319 -0.00013 -0.00032 0.00019 -0.00013 2.26306 R25 2.62702 -0.00007 -0.00008 0.00009 0.00001 2.62703 A1 1.91093 0.00006 0.00052 -0.00035 0.00022 1.91115 A2 1.93647 0.00006 -0.00045 0.00053 0.00008 1.93654 A3 1.93431 -0.00002 0.00053 0.00016 0.00068 1.93499 A4 1.91338 -0.00012 -0.00079 -0.00041 -0.00122 1.91216 A5 1.90170 -0.00001 0.00041 -0.00004 0.00036 1.90206 A6 1.86632 0.00003 -0.00025 0.00011 -0.00014 1.86618 A7 1.91104 -0.00001 -0.00003 0.00012 0.00013 1.91116 A8 1.93484 -0.00001 0.00050 -0.00026 0.00023 1.93508 A9 1.93693 0.00002 -0.00026 0.00014 -0.00013 1.93681 A10 1.90264 0.00005 -0.00020 0.00004 -0.00017 1.90247 A11 1.91089 -0.00004 -0.00018 0.00014 -0.00005 1.91084 A12 1.86674 0.00000 0.00016 -0.00019 -0.00002 1.86672 A13 1.88745 -0.00001 -0.00019 0.00002 -0.00016 1.88729 A14 1.94577 0.00003 0.00033 0.00026 0.00059 1.94636 A15 1.85600 -0.00008 0.00047 0.00026 0.00074 1.85674 A16 1.96657 -0.00001 0.00057 -0.00038 0.00019 1.96675 A17 1.88964 0.00007 -0.00103 0.00006 -0.00097 1.88867 A18 1.91427 0.00000 -0.00021 -0.00018 -0.00039 1.91388 A19 1.99858 0.00001 -0.00005 -0.00007 -0.00009 1.99849 A20 2.11902 -0.00002 -0.00017 0.00012 -0.00004 2.11898 A21 2.16559 0.00001 0.00017 -0.00005 0.00013 2.16572 A22 1.99837 -0.00003 0.00030 -0.00010 0.00020 1.99857 A23 2.16541 0.00006 0.00006 0.00018 0.00024 2.16565 A24 2.11941 -0.00003 -0.00036 -0.00007 -0.00044 2.11897 A25 1.88695 -0.00003 -0.00020 -0.00014 -0.00033 1.88662 A26 1.94656 0.00004 0.00031 -0.00034 -0.00004 1.94653 A27 1.86044 -0.00015 -0.00071 -0.00099 -0.00170 1.85874 A28 1.96552 0.00000 -0.00053 0.00049 -0.00004 1.96548 A29 1.88584 0.00014 0.00050 0.00133 0.00183 1.88767 A30 1.91454 0.00000 0.00062 -0.00039 0.00024 1.91478 A31 1.90984 0.00000 -0.00019 -0.00053 -0.00073 1.90911 A32 1.91658 0.00001 -0.00053 -0.00003 -0.00055 1.91602 A33 1.96014 -0.00002 -0.00005 0.00053 0.00048 1.96062 A34 1.97122 0.00000 -0.00015 0.00021 0.00005 1.97127 A35 1.88323 0.00001 0.00095 -0.00035 0.00060 1.88383 A36 1.82225 -0.00001 0.00001 0.00023 0.00024 1.82249 A37 1.91509 0.00000 0.00075 -0.00012 0.00063 1.91572 A38 1.90551 0.00003 0.00105 0.00083 0.00187 1.90737 A39 1.96218 0.00001 -0.00131 -0.00012 -0.00142 1.96076 A40 1.97263 0.00001 0.00004 -0.00037 -0.00033 1.97230 A41 1.82304 -0.00001 -0.00029 0.00011 -0.00020 1.82284 A42 1.88523 -0.00003 -0.00036 -0.00038 -0.00074 1.88449 A43 2.24500 0.00003 -0.00007 -0.00003 -0.00010 2.24491 A44 1.91702 -0.00001 0.00029 -0.00037 -0.00009 1.91693 A45 2.12115 -0.00002 -0.00023 0.00041 0.00019 2.12134 A46 2.24487 0.00002 0.00013 -0.00013 0.00001 2.24489 A47 1.91705 0.00001 0.00014 -0.00029 -0.00015 1.91690 A48 2.12125 -0.00002 -0.00029 0.00042 0.00013 2.12139 A49 1.94509 0.00003 -0.00014 0.00036 0.00021 1.94530 D1 0.00116 -0.00003 -0.00003 0.00002 0.00000 0.00115 D2 2.10101 0.00001 0.00003 -0.00002 0.00001 2.10103 D3 -2.11032 0.00001 0.00038 -0.00032 0.00005 -2.11027 D4 2.11537 -0.00010 -0.00096 -0.00038 -0.00133 2.11404 D5 -2.06795 -0.00006 -0.00091 -0.00042 -0.00132 -2.06927 D6 0.00390 -0.00006 -0.00055 -0.00072 -0.00128 0.00262 D7 -2.09714 -0.00004 -0.00122 0.00020 -0.00102 -2.09815 D8 0.00272 0.00000 -0.00116 0.00016 -0.00100 0.00172 D9 2.07457 0.00000 -0.00081 -0.00015 -0.00096 2.07361 D10 -0.95440 0.00000 0.00062 -0.00044 0.00018 -0.95423 D11 -3.12444 0.00000 0.00123 -0.00075 0.00048 -3.12396 D12 1.06941 0.00007 0.00074 0.00053 0.00127 1.07068 D13 -3.08253 -0.00004 0.00134 -0.00062 0.00072 -3.08181 D14 1.03062 -0.00004 0.00195 -0.00092 0.00102 1.03164 D15 -1.05872 0.00003 0.00146 0.00035 0.00182 -1.05690 D16 1.16369 0.00000 0.00186 -0.00049 0.00137 1.16506 D17 -1.00634 0.00000 0.00247 -0.00080 0.00167 -1.00467 D18 -3.09568 0.00007 0.00198 0.00048 0.00246 -3.09321 D19 0.95258 0.00002 0.00015 -0.00001 0.00014 0.95272 D20 3.12375 0.00001 0.00096 -0.00030 0.00066 3.12441 D21 -1.07363 -0.00002 0.00119 -0.00022 0.00097 -1.07266 D22 -1.16682 0.00001 -0.00033 0.00021 -0.00012 -1.16694 D23 1.00436 0.00000 0.00049 -0.00009 0.00040 1.00476 D24 3.09016 -0.00003 0.00071 0.00000 0.00071 3.09087 D25 3.07976 0.00001 -0.00031 0.00033 0.00003 3.07979 D26 -1.03225 0.00000 0.00051 0.00004 0.00055 -1.03170 D27 1.05355 -0.00003 0.00073 0.00012 0.00086 1.05441 D28 -1.00556 0.00001 -0.00079 0.00057 -0.00023 -1.00580 D29 2.13595 -0.00001 -0.00065 -0.00101 -0.00166 2.13429 D30 3.11894 -0.00001 -0.00147 0.00047 -0.00100 3.11794 D31 -0.02273 -0.00003 -0.00133 -0.00110 -0.00243 -0.02516 D32 0.99863 -0.00005 -0.00086 0.00091 0.00005 0.99868 D33 -2.14304 -0.00007 -0.00072 -0.00066 -0.00138 -2.14442 D34 1.08059 0.00002 -0.00257 -0.00146 -0.00401 1.07658 D35 -1.09017 0.00000 -0.00382 -0.00147 -0.00529 -1.09546 D36 3.10120 0.00002 -0.00324 -0.00148 -0.00471 3.09649 D37 -0.94414 0.00004 -0.00209 -0.00164 -0.00373 -0.94787 D38 -3.11490 0.00002 -0.00335 -0.00165 -0.00500 -3.11991 D39 1.07647 0.00004 -0.00277 -0.00166 -0.00443 1.07204 D40 -3.09638 0.00001 -0.00201 -0.00109 -0.00309 -3.09947 D41 1.01604 -0.00001 -0.00326 -0.00110 -0.00436 1.01168 D42 -1.07577 0.00001 -0.00268 -0.00111 -0.00379 -1.07956 D43 -0.00036 -0.00005 0.00115 -0.00093 0.00023 -0.00013 D44 3.13991 -0.00001 0.00029 -0.00054 -0.00024 3.13967 D45 3.14132 -0.00002 0.00101 0.00070 0.00170 -3.14017 D46 -0.00160 0.00002 0.00015 0.00108 0.00124 -0.00037 D47 1.00682 -0.00001 -0.00146 0.00106 -0.00038 1.00643 D48 -3.11773 0.00002 -0.00157 0.00087 -0.00069 -3.11842 D49 -1.00037 0.00012 -0.00078 0.00161 0.00084 -0.99953 D50 -2.13349 -0.00004 -0.00062 0.00068 0.00006 -2.13342 D51 0.02515 -0.00002 -0.00074 0.00049 -0.00024 0.02491 D52 2.14251 0.00008 0.00006 0.00123 0.00129 2.14380 D53 1.10408 -0.00003 -0.00257 -0.00237 -0.00494 1.09914 D54 -1.06883 -0.00004 -0.00188 -0.00224 -0.00414 -1.07296 D55 -3.08818 -0.00002 -0.00154 -0.00283 -0.00437 -3.09255 D56 3.12864 -0.00008 -0.00292 -0.00238 -0.00529 3.12335 D57 0.95573 -0.00009 -0.00224 -0.00225 -0.00449 0.95125 D58 -1.06362 -0.00007 -0.00189 -0.00284 -0.00472 -1.06835 D59 -1.00587 0.00002 -0.00286 -0.00116 -0.00402 -1.00988 D60 3.10441 0.00000 -0.00218 -0.00103 -0.00321 3.10120 D61 1.08505 0.00002 -0.00183 -0.00162 -0.00345 1.08161 D62 -0.00791 0.00005 0.00311 0.00241 0.00552 -0.00239 D63 2.12333 0.00009 0.00503 0.00313 0.00816 2.13148 D64 -2.11495 0.00005 0.00443 0.00255 0.00699 -2.10796 D65 -2.14483 0.00004 0.00385 0.00298 0.00683 -2.13800 D66 -0.01359 0.00008 0.00577 0.00370 0.00947 -0.00412 D67 2.03132 0.00004 0.00518 0.00312 0.00830 2.03961 D68 2.09704 0.00003 0.00278 0.00316 0.00594 2.10297 D69 -2.05491 0.00007 0.00470 0.00388 0.00858 -2.04634 D70 -0.01001 0.00003 0.00411 0.00330 0.00741 -0.00260 D71 -1.03935 -0.00003 -0.00330 -0.00226 -0.00556 -1.04491 D72 2.09732 -0.00002 -0.00336 -0.00251 -0.00586 2.09146 D73 1.06699 -0.00003 -0.00294 -0.00283 -0.00578 1.06121 D74 -2.07953 -0.00002 -0.00300 -0.00308 -0.00607 -2.08560 D75 -3.11495 -0.00003 -0.00265 -0.00264 -0.00530 -3.12025 D76 0.02171 -0.00001 -0.00270 -0.00289 -0.00559 0.01612 D77 1.05612 0.00000 -0.00479 -0.00153 -0.00632 1.04980 D78 -2.07982 -0.00003 -0.00440 -0.00267 -0.00708 -2.08690 D79 3.13150 -0.00001 -0.00476 -0.00167 -0.00643 3.12507 D80 -0.00445 -0.00003 -0.00437 -0.00282 -0.00718 -0.01163 D81 -1.04742 -0.00002 -0.00504 -0.00223 -0.00727 -1.05469 D82 2.09982 -0.00005 -0.00465 -0.00337 -0.00803 2.09179 D83 0.01904 0.00003 0.00284 0.00108 0.00392 0.02297 D84 -3.11737 0.00000 0.00319 0.00004 0.00323 -3.11414 D85 -0.02595 -0.00001 -0.00001 0.00120 0.00119 -0.02476 D86 3.11113 0.00001 -0.00007 0.00097 0.00091 3.11204 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.025221 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-3.745952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144014 0.776122 -0.030484 2 6 0 -1.120696 -0.778803 -0.093363 3 6 0 0.328118 -1.265103 -0.382761 4 6 0 1.243838 -0.664763 0.661602 5 6 0 1.223558 0.673268 0.715062 6 6 0 0.288733 1.327317 -0.279552 7 1 0 0.385521 -2.355700 -0.416765 8 1 0 -1.459838 -1.212350 0.852357 9 1 0 -1.794244 -1.150175 -0.875223 10 1 0 -1.831394 1.188697 -0.778932 11 1 0 -1.493187 1.121469 0.947344 12 1 0 1.856534 -1.290472 1.304227 13 1 0 1.817599 1.263897 1.406533 14 1 0 0.313715 2.418319 -0.224970 15 6 0 0.699405 0.862787 -1.710496 16 1 0 0.022405 1.310735 -2.446575 17 6 0 0.720912 -0.675251 -1.772798 18 1 0 0.053072 -1.082129 -2.540379 19 6 0 2.149975 -1.019080 -2.163891 20 6 0 2.119250 1.276309 -2.067309 21 8 0 2.583976 2.378363 -2.127825 22 8 0 2.643438 -2.099299 -2.318325 23 8 0 2.886741 0.147788 -2.331799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556370 0.000000 3 C 2.541234 1.555410 0.000000 4 C 2.873494 2.484752 1.513157 0.000000 5 C 2.484314 2.873601 2.400897 1.339252 0.000000 6 C 1.555190 2.541042 2.594773 2.401329 1.513584 7 H 3.506708 2.204514 1.092636 2.181479 3.340357 8 H 2.198447 1.094243 2.173727 2.765158 3.282532 9 H 2.201590 1.096763 2.181776 3.439098 3.867955 10 H 1.096760 2.201398 3.292656 3.868786 3.439537 11 H 1.094227 2.198375 3.283604 3.280789 2.763249 12 H 3.880148 3.328507 2.276538 1.086220 2.145704 13 H 3.327777 3.880192 3.437436 2.145660 1.086214 14 H 2.204453 3.506628 3.686829 3.340140 2.180981 15 C 2.495625 2.936444 2.535478 2.873441 2.488771 16 H 2.735661 3.348201 3.314774 3.880110 3.441668 17 C 2.935999 2.494542 1.560261 2.489952 2.874126 18 H 3.344501 2.730866 2.182762 3.441628 3.879350 19 C 4.315616 3.878416 2.559710 2.988317 3.465640 20 C 3.879142 4.314765 3.536189 3.461367 2.984545 21 O 4.567705 5.275540 4.626985 4.340218 3.583307 22 O 5.277031 4.567589 3.130974 3.591203 4.347944 23 O 4.683785 4.682810 3.513056 3.509960 3.510792 6 7 8 9 10 6 C 0.000000 7 H 3.686843 0.000000 8 H 3.284605 2.514612 0.000000 9 H 3.291137 2.532755 1.760746 0.000000 10 H 2.182552 4.196264 2.926462 2.341148 0.000000 11 H 2.173220 4.181033 2.335989 2.927926 1.760378 12 H 3.437903 2.502079 3.347927 4.254158 4.907814 13 H 2.276914 4.298459 4.144937 4.907093 4.254064 14 H 1.092652 4.778410 4.181851 4.195291 2.533838 15 C 1.559499 3.482947 3.941667 3.311794 2.716427 16 H 2.183390 4.206510 4.409756 3.438813 2.496497 17 C 2.535121 2.185228 3.454791 2.712416 3.313056 18 H 3.312447 2.498448 3.717057 2.487961 3.436650 19 C 3.538437 2.819983 4.708064 4.151472 4.758539 20 C 2.559193 4.349897 5.246689 4.756504 4.156342 21 O 3.128730 5.492930 6.174717 5.760937 4.767631 22 O 4.630651 2.963083 5.260873 4.761974 5.762358 23 O 3.514634 4.023793 5.557119 5.071286 5.075006 11 12 13 14 15 11 H 0.000000 12 H 4.143121 0.000000 13 H 3.345511 2.556714 0.000000 14 H 2.514166 4.298123 2.501232 0.000000 15 C 3.455211 3.881240 3.335733 2.185228 0.000000 16 H 3.721763 4.919229 4.251042 2.499426 1.095810 17 C 3.940762 3.337096 3.882160 3.483067 1.539450 18 H 4.405788 4.251691 4.918894 4.205020 2.211143 19 C 5.247320 3.491075 4.250928 4.352813 2.418914 20 C 4.707633 4.245543 3.486936 2.821056 1.521275 21 O 5.259249 5.076269 3.784317 2.962523 2.454127 22 O 6.176537 3.794246 5.086027 5.497146 3.594812 23 O 5.557391 4.043587 4.045230 4.026724 2.383627 16 17 18 19 20 16 H 0.000000 17 C 2.210436 0.000000 18 H 2.394898 1.095784 0.000000 19 C 3.167728 1.520985 2.131367 0.000000 20 C 2.131147 2.418817 3.170981 2.297625 0.000000 21 O 2.793399 3.594664 4.307050 3.425241 1.197562 22 O 4.302859 2.453899 2.791763 1.197593 3.425275 23 O 3.093548 2.383420 3.096108 1.390179 1.390164 21 22 23 21 O 0.000000 22 O 4.482107 0.000000 23 O 2.260251 2.260261 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 -2.362594 0.773782 -0.582704 2 6 0 -2.360062 -0.782580 -0.578602 3 6 0 -1.059153 -1.297924 0.100630 4 6 0 -0.961720 -0.665893 1.472011 5 6 0 -0.963667 0.673351 1.467840 6 6 0 -1.062772 1.296832 0.092200 7 1 0 -1.031318 -2.389607 0.136790 8 1 0 -3.225102 -1.172407 -0.033527 9 1 0 -2.420824 -1.177896 -1.599838 10 1 0 -2.427319 1.163236 -1.605944 11 1 0 -3.227980 1.163575 -0.038184 12 1 0 -0.897974 -1.271767 2.371304 13 1 0 -0.902017 1.284931 2.363401 14 1 0 -1.038481 2.388778 0.123075 15 6 0 0.126166 0.768435 -0.767602 16 1 0 0.063221 1.193615 -1.775600 17 6 0 0.127510 -0.771011 -0.764591 18 1 0 0.061188 -1.201276 -1.770183 19 6 0 1.480585 -1.147996 -0.181096 20 6 0 1.477438 1.149627 -0.181911 21 8 0 1.918956 2.242531 0.029698 22 8 0 1.926013 -2.239570 0.029349 23 8 0 2.204559 0.001923 0.112410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842285 0.8938074 0.6625337 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2415471821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002162 0.000065 0.001711 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758308706 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0092 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 0.000008698 0.000051626 0.000013958 2 6 0.000128483 -0.000126682 0.000062591 3 6 -0.000049483 0.000155869 -0.000258320 4 6 -0.000021985 -0.000016720 -0.000024730 5 6 -0.000120140 0.000042185 -0.000029741 6 6 0.000181375 -0.000049273 0.000163564 7 1 0.000015844 -0.000005611 0.000032877 8 1 -0.000006196 0.000031782 -0.000023639 9 1 -0.000023940 -0.000023672 -0.000005783 10 1 0.000049553 0.000056350 -0.000072436 11 1 0.000006022 -0.000036037 -0.000006381 12 1 -0.000014214 -0.000002443 0.000014440 13 1 -0.000007161 0.000011918 -0.000002939 14 1 -0.000020969 0.000000241 -0.000054480 15 6 0.000035661 -0.000096052 -0.000028863 16 1 -0.000074305 0.000048470 0.000033277 17 6 0.000003491 -0.000044995 0.000271119 18 1 0.000002651 0.000010015 -0.000028409 19 6 -0.000051477 0.000025611 -0.000057714 20 6 -0.000090615 -0.000069638 0.000040970 21 8 0.000013218 -0.000033452 -0.000047923 22 8 0.000018030 0.000061109 0.000005609 23 8 0.000017461 0.000009399 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271119 RMS 0.000072239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175933 RMS 0.000034312 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 DE= -5.17D-06 DEPred=-3.75D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.0567D+00 1.1398D-01 Trust test= 1.38D+00 RLast= 3.80D-02 DXMaxT set to 6.28D-01 ITU= 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00398 0.00751 0.01142 0.01735 Eigenvalues --- 0.02054 0.02178 0.02345 0.03011 0.03459 Eigenvalues --- 0.03980 0.04109 0.04220 0.04793 0.05062 Eigenvalues --- 0.05149 0.05165 0.05269 0.05413 0.05752 Eigenvalues --- 0.05956 0.06929 0.07757 0.07912 0.07971 Eigenvalues --- 0.08263 0.08899 0.09380 0.10324 0.10738 Eigenvalues --- 0.13302 0.15973 0.15999 0.16550 0.18610 Eigenvalues --- 0.20563 0.22985 0.24941 0.25005 0.25582 Eigenvalues --- 0.27319 0.27626 0.27932 0.28844 0.29455 Eigenvalues --- 0.31824 0.32725 0.34853 0.37035 0.37213 Eigenvalues --- 0.37221 0.37228 0.37233 0.37237 0.37247 Eigenvalues --- 0.37290 0.37402 0.37561 0.39882 0.39987 Eigenvalues --- 0.56204 0.80219 0.95266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.47798153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44357 -0.55483 0.05482 0.05702 -0.00058 Iteration 1 RMS(Cart)= 0.00158832 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94111 0.00003 -0.00018 0.00026 0.00008 2.94120 R2 2.93888 -0.00009 0.00013 0.00000 0.00013 2.93901 R3 2.07258 0.00004 0.00025 -0.00011 0.00014 2.07271 R4 2.06779 -0.00002 -0.00005 -0.00001 -0.00006 2.06773 R5 2.93930 -0.00011 -0.00018 -0.00014 -0.00032 2.93898 R6 2.06782 -0.00003 -0.00002 -0.00005 -0.00007 2.06775 R7 2.07258 0.00003 0.00003 0.00003 0.00007 2.07265 R8 2.85945 -0.00001 -0.00010 0.00009 -0.00001 2.85944 R9 2.06478 0.00001 -0.00005 0.00004 -0.00001 2.06477 R10 2.94847 -0.00018 -0.00006 -0.00053 -0.00059 2.94787 R11 2.53082 0.00002 -0.00006 0.00006 0.00000 2.53082 R12 2.05266 0.00000 0.00000 -0.00001 -0.00001 2.05265 R13 2.86026 -0.00013 -0.00017 -0.00035 -0.00052 2.85974 R14 2.05265 0.00000 -0.00001 0.00001 0.00000 2.05265 R15 2.06481 0.00000 -0.00008 0.00006 -0.00002 2.06480 R16 2.94703 -0.00005 -0.00016 0.00017 0.00001 2.94704 R17 2.07078 0.00004 0.00004 0.00002 0.00005 2.07083 R18 2.90914 -0.00003 -0.00005 -0.00018 -0.00022 2.90892 R19 2.87479 -0.00007 -0.00009 -0.00013 -0.00022 2.87457 R20 2.07073 0.00001 -0.00001 0.00007 0.00005 2.07079 R21 2.87425 -0.00001 0.00005 0.00008 0.00013 2.87438 R22 2.26312 -0.00005 0.00000 -0.00006 -0.00006 2.26306 R23 2.62706 -0.00007 -0.00010 -0.00006 -0.00016 2.62690 R24 2.26306 -0.00002 -0.00002 -0.00001 -0.00003 2.26303 R25 2.62703 -0.00007 0.00000 -0.00010 -0.00010 2.62693 A1 1.91115 0.00001 0.00001 0.00002 0.00004 1.91119 A2 1.93654 0.00003 0.00014 0.00009 0.00023 1.93678 A3 1.93499 -0.00002 0.00025 -0.00027 -0.00003 1.93497 A4 1.91216 -0.00005 -0.00076 -0.00015 -0.00092 1.91125 A5 1.90206 0.00000 0.00032 0.00013 0.00045 1.90251 A6 1.86618 0.00002 0.00003 0.00019 0.00022 1.86640 A7 1.91116 -0.00002 0.00004 -0.00014 -0.00009 1.91107 A8 1.93508 -0.00002 -0.00003 -0.00013 -0.00017 1.93491 A9 1.93681 0.00003 -0.00004 0.00015 0.00011 1.93691 A10 1.90247 0.00005 -0.00009 0.00016 0.00007 1.90254 A11 1.91084 -0.00002 0.00012 0.00007 0.00018 1.91102 A12 1.86672 -0.00001 0.00002 -0.00011 -0.00009 1.86663 A13 1.88729 -0.00001 -0.00033 -0.00003 -0.00036 1.88693 A14 1.94636 0.00000 0.00030 -0.00019 0.00011 1.94647 A15 1.85674 -0.00002 0.00023 0.00013 0.00036 1.85709 A16 1.96675 -0.00001 -0.00012 -0.00016 -0.00028 1.96647 A17 1.88867 0.00004 -0.00001 0.00003 0.00003 1.88870 A18 1.91388 0.00001 -0.00007 0.00025 0.00018 1.91405 A19 1.99849 0.00001 0.00001 0.00004 0.00005 1.99854 A20 2.11898 0.00000 -0.00005 0.00000 -0.00005 2.11892 A21 2.16572 0.00000 0.00004 -0.00004 0.00000 2.16572 A22 1.99857 -0.00001 0.00004 -0.00006 -0.00001 1.99856 A23 2.16565 0.00002 0.00016 0.00001 0.00017 2.16582 A24 2.11897 -0.00001 -0.00021 0.00005 -0.00016 2.11880 A25 1.88662 0.00002 0.00012 0.00006 0.00018 1.88680 A26 1.94653 0.00000 -0.00001 -0.00001 -0.00003 1.94650 A27 1.85874 -0.00009 -0.00093 -0.00030 -0.00123 1.85751 A28 1.96548 0.00000 0.00020 0.00030 0.00050 1.96598 A29 1.88767 0.00006 0.00071 0.00016 0.00087 1.88854 A30 1.91478 0.00001 -0.00012 -0.00022 -0.00035 1.91443 A31 1.90911 -0.00003 -0.00019 -0.00071 -0.00090 1.90820 A32 1.91602 0.00001 -0.00010 0.00002 -0.00008 1.91595 A33 1.96062 0.00001 0.00042 0.00016 0.00057 1.96119 A34 1.97127 0.00003 -0.00006 0.00038 0.00032 1.97159 A35 1.88383 0.00000 -0.00010 0.00020 0.00010 1.88393 A36 1.82249 -0.00001 0.00006 0.00000 0.00006 1.82255 A37 1.91572 0.00001 0.00012 0.00006 0.00018 1.91591 A38 1.90737 -0.00002 0.00050 -0.00006 0.00044 1.90781 A39 1.96076 0.00005 -0.00032 0.00045 0.00012 1.96088 A40 1.97230 0.00001 -0.00015 -0.00019 -0.00035 1.97196 A41 1.82284 -0.00003 -0.00001 -0.00014 -0.00015 1.82269 A42 1.88449 -0.00002 -0.00018 -0.00011 -0.00029 1.88420 A43 2.24491 0.00003 0.00001 0.00006 0.00007 2.24498 A44 1.91693 0.00004 -0.00010 0.00023 0.00013 1.91706 A45 2.12134 -0.00006 0.00009 -0.00029 -0.00020 2.12114 A46 2.24489 0.00002 0.00002 0.00007 0.00009 2.24497 A47 1.91690 0.00005 -0.00009 0.00025 0.00015 1.91706 A48 2.12139 -0.00007 0.00008 -0.00032 -0.00024 2.12115 A49 1.94530 -0.00004 0.00012 -0.00031 -0.00019 1.94512 D1 0.00115 -0.00003 -0.00148 0.00059 -0.00088 0.00027 D2 2.10103 0.00000 -0.00159 0.00063 -0.00096 2.10006 D3 -2.11027 0.00000 -0.00162 0.00050 -0.00112 -2.11138 D4 2.11404 -0.00007 -0.00233 0.00047 -0.00185 2.11219 D5 -2.06927 -0.00003 -0.00244 0.00051 -0.00193 -2.07120 D6 0.00262 -0.00004 -0.00247 0.00038 -0.00209 0.00053 D7 -2.09815 -0.00003 -0.00204 0.00059 -0.00145 -2.09960 D8 0.00172 0.00000 -0.00216 0.00063 -0.00153 0.00019 D9 2.07361 0.00000 -0.00219 0.00050 -0.00168 2.07193 D10 -0.95423 0.00000 0.00105 -0.00045 0.00060 -0.95363 D11 -3.12396 -0.00002 0.00071 -0.00085 -0.00014 -3.12410 D12 1.07068 0.00002 0.00145 -0.00039 0.00106 1.07174 D13 -3.08181 -0.00002 0.00135 -0.00048 0.00087 -3.08094 D14 1.03164 -0.00004 0.00101 -0.00088 0.00013 1.03178 D15 -1.05690 0.00001 0.00175 -0.00041 0.00134 -1.05557 D16 1.16506 -0.00002 0.00156 -0.00069 0.00087 1.16593 D17 -1.00467 -0.00003 0.00123 -0.00110 0.00013 -1.00454 D18 -3.09321 0.00001 0.00196 -0.00063 0.00133 -3.09188 D19 0.95272 0.00001 0.00108 -0.00037 0.00071 0.95342 D20 3.12441 -0.00002 0.00090 -0.00073 0.00017 3.12458 D21 -1.07266 -0.00002 0.00113 -0.00046 0.00067 -1.07199 D22 -1.16694 0.00002 0.00115 -0.00023 0.00092 -1.16602 D23 1.00476 -0.00001 0.00097 -0.00059 0.00039 1.00514 D24 3.09087 -0.00001 0.00120 -0.00031 0.00088 3.09175 D25 3.07979 0.00001 0.00112 -0.00023 0.00089 3.08069 D26 -1.03170 -0.00001 0.00094 -0.00058 0.00036 -1.03134 D27 1.05441 -0.00002 0.00117 -0.00031 0.00086 1.05527 D28 -1.00580 -0.00002 0.00002 -0.00062 -0.00060 -1.00640 D29 2.13429 -0.00001 -0.00132 0.00007 -0.00125 2.13303 D30 3.11794 0.00000 -0.00006 -0.00024 -0.00030 3.11765 D31 -0.02516 0.00001 -0.00139 0.00044 -0.00095 -0.02611 D32 0.99868 -0.00002 0.00011 -0.00047 -0.00035 0.99833 D33 -2.14442 -0.00002 -0.00122 0.00021 -0.00101 -2.14543 D34 1.07658 0.00003 -0.00073 -0.00052 -0.00125 1.07533 D35 -1.09546 0.00002 -0.00096 -0.00028 -0.00123 -1.09669 D36 3.09649 0.00002 -0.00085 -0.00039 -0.00124 3.09525 D37 -0.94787 0.00003 -0.00046 -0.00056 -0.00102 -0.94890 D38 -3.11991 0.00002 -0.00069 -0.00032 -0.00101 -3.12092 D39 1.07204 0.00002 -0.00059 -0.00043 -0.00102 1.07102 D40 -3.09947 0.00001 -0.00027 -0.00054 -0.00081 -3.10028 D41 1.01168 0.00001 -0.00050 -0.00029 -0.00079 1.01089 D42 -1.07956 0.00001 -0.00039 -0.00041 -0.00080 -1.08036 D43 -0.00013 0.00000 -0.00045 0.00084 0.00039 0.00026 D44 3.13967 0.00001 -0.00054 0.00033 -0.00021 3.13946 D45 -3.14017 0.00000 0.00092 0.00014 0.00106 -3.13911 D46 -0.00037 0.00001 0.00084 -0.00038 0.00047 0.00010 D47 1.00643 0.00000 0.00005 -0.00048 -0.00043 1.00601 D48 -3.11842 0.00001 0.00026 -0.00026 0.00000 -3.11842 D49 -0.99953 0.00006 0.00072 -0.00024 0.00048 -0.99905 D50 -2.13342 -0.00002 0.00013 0.00002 0.00015 -2.13327 D51 0.02491 0.00000 0.00034 0.00024 0.00058 0.02549 D52 2.14380 0.00005 0.00080 0.00026 0.00106 2.14486 D53 1.09914 -0.00002 -0.00130 -0.00070 -0.00201 1.09714 D54 -1.07296 -0.00004 -0.00104 -0.00071 -0.00175 -1.07471 D55 -3.09255 -0.00004 -0.00129 -0.00083 -0.00212 -3.09468 D56 3.12335 -0.00002 -0.00129 -0.00071 -0.00201 3.12134 D57 0.95125 -0.00004 -0.00103 -0.00072 -0.00175 0.94949 D58 -1.06835 -0.00004 -0.00129 -0.00084 -0.00212 -1.07047 D59 -1.00988 0.00002 -0.00067 -0.00038 -0.00105 -1.01093 D60 3.10120 0.00000 -0.00040 -0.00039 -0.00080 3.10040 D61 1.08161 0.00001 -0.00066 -0.00051 -0.00117 1.08044 D62 -0.00239 0.00003 0.00094 0.00108 0.00202 -0.00037 D63 2.13148 0.00001 0.00157 0.00092 0.00248 2.13397 D64 -2.10796 -0.00002 0.00127 0.00060 0.00187 -2.10609 D65 -2.13800 0.00005 0.00130 0.00172 0.00302 -2.13498 D66 -0.00412 0.00003 0.00192 0.00156 0.00348 -0.00065 D67 2.03961 0.00000 0.00162 0.00124 0.00286 2.04248 D68 2.10297 0.00004 0.00142 0.00128 0.00270 2.10567 D69 -2.04634 0.00002 0.00204 0.00112 0.00316 -2.04318 D70 -0.00260 -0.00001 0.00174 0.00080 0.00254 -0.00006 D71 -1.04491 0.00000 -0.00147 -0.00103 -0.00250 -1.04740 D72 2.09146 0.00001 -0.00109 -0.00102 -0.00211 2.08935 D73 1.06121 -0.00004 -0.00152 -0.00168 -0.00320 1.05802 D74 -2.08560 -0.00002 -0.00113 -0.00168 -0.00281 -2.08841 D75 -3.12025 -0.00001 -0.00161 -0.00114 -0.00274 -3.12299 D76 0.01612 0.00001 -0.00122 -0.00113 -0.00236 0.01376 D77 1.04980 -0.00001 -0.00148 -0.00069 -0.00216 1.04764 D78 -2.08690 -0.00001 -0.00176 -0.00047 -0.00223 -2.08912 D79 3.12507 0.00000 -0.00150 -0.00047 -0.00197 3.12310 D80 -0.01163 0.00001 -0.00178 -0.00025 -0.00203 -0.01366 D81 -1.05469 -0.00001 -0.00177 -0.00082 -0.00259 -1.05728 D82 2.09179 0.00000 -0.00205 -0.00060 -0.00265 2.08914 D83 0.02297 -0.00001 0.00108 -0.00049 0.00060 0.02356 D84 -3.11414 0.00000 0.00083 -0.00029 0.00054 -3.11361 D85 -0.02476 0.00000 0.00012 0.00104 0.00116 -0.02360 D86 3.11204 0.00002 0.00047 0.00105 0.00151 3.11356 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010612 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-8.718387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143291 0.776391 -0.030605 2 6 0 -1.120735 -0.778588 -0.093516 3 6 0 0.327682 -1.265398 -0.383132 4 6 0 1.243224 -0.666013 0.661926 5 6 0 1.223937 0.672014 0.715790 6 6 0 0.289963 1.326931 -0.278631 7 1 0 0.384734 -2.356000 -0.417374 8 1 0 -1.459870 -1.211806 0.852317 9 1 0 -1.794762 -1.149751 -0.875111 10 1 0 -1.829164 1.189646 -0.780166 11 1 0 -1.493525 1.121852 0.946769 12 1 0 1.854615 -1.292413 1.305117 13 1 0 1.817816 1.262125 1.407845 14 1 0 0.315375 2.417919 -0.224123 15 6 0 0.699130 0.862709 -1.710112 16 1 0 0.020354 1.310643 -2.444606 17 6 0 0.721271 -0.675202 -1.772444 18 1 0 0.054435 -1.081950 -2.541008 19 6 0 2.150842 -1.018259 -2.162633 20 6 0 2.117965 1.276984 -2.069564 21 8 0 2.581387 2.379378 -2.133441 22 8 0 2.645519 -2.098172 -2.315050 23 8 0 2.886516 0.148904 -2.332568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556414 0.000000 3 C 2.541051 1.555240 0.000000 4 C 2.873253 2.484284 1.513151 0.000000 5 C 2.484304 2.873449 2.400931 1.339250 0.000000 6 C 1.555258 2.541170 2.594709 2.401080 1.513307 7 H 3.506611 2.204439 1.092630 2.181273 3.340239 8 H 2.198341 1.094208 2.173602 2.764210 3.281804 9 H 2.201733 1.096798 2.181785 3.438873 3.868119 10 H 1.096833 2.201660 3.291940 3.868162 3.439078 11 H 1.094198 2.198371 3.283960 3.281370 2.764110 12 H 3.879632 3.327596 2.276497 1.086218 2.145702 13 H 3.327646 3.879906 3.437509 2.145755 1.086215 14 H 2.204488 3.506725 3.686768 3.340153 2.181079 15 C 2.494536 2.935838 2.535290 2.873952 2.489335 16 H 2.732561 3.345831 3.313625 3.879835 3.441592 17 C 2.935595 2.494489 1.559947 2.489715 2.873844 18 H 3.345161 2.731898 2.182830 3.441659 3.879544 19 C 4.314814 3.878389 2.559612 2.987638 3.464317 20 C 3.878625 4.315011 3.537355 3.464311 2.987218 21 O 4.567791 5.276339 4.628949 4.345017 3.588298 22 O 5.276067 4.567405 3.130207 3.588858 4.345207 23 O 4.683174 4.683124 3.513999 3.511623 3.511453 6 7 8 9 10 6 C 0.000000 7 H 3.686762 0.000000 8 H 3.284227 2.514728 0.000000 9 H 3.291781 2.532739 1.760684 0.000000 10 H 2.181991 4.195780 2.927175 2.341576 0.000000 11 H 2.173589 4.181411 2.335811 2.927485 1.760556 12 H 3.437638 2.501748 3.346242 4.253434 4.907061 13 H 2.276562 4.298369 4.143932 4.907112 4.253600 14 H 1.092644 4.778332 4.181521 4.195799 2.533157 15 C 1.559506 3.482830 3.940931 3.311604 2.713662 16 H 2.182751 4.205557 4.407211 3.436786 2.491128 17 C 2.534965 2.185075 3.454662 2.713085 3.311646 18 H 3.313086 2.498424 3.718149 2.489848 3.436373 19 C 3.537266 2.820392 4.707931 4.152444 4.756733 20 C 2.559595 4.351137 5.247129 4.756595 4.153313 21 O 3.130270 5.494905 6.176011 5.760975 4.764429 22 O 4.628929 2.962904 5.260425 4.763300 5.760939 23 O 3.514043 4.025099 5.557526 5.071987 5.072548 11 12 13 14 15 11 H 0.000000 12 H 4.143323 0.000000 13 H 3.346228 2.556867 0.000000 14 H 2.514537 4.298185 2.501302 0.000000 15 C 3.454549 3.882178 3.336563 2.184973 0.000000 16 H 3.718722 4.919434 4.251423 2.498728 1.095838 17 C 3.940666 3.337184 3.881996 3.482736 1.539334 18 H 4.406531 4.251779 4.919110 4.205369 2.210819 19 C 5.246891 3.491160 4.249632 4.351330 2.418736 20 C 4.707992 4.249662 3.490370 2.820765 1.521159 21 O 5.260606 5.082709 3.791043 2.963409 2.454055 22 O 6.175735 3.792148 5.082976 5.495146 3.594607 23 O 5.557467 4.046599 4.046242 4.025511 2.383617 16 17 18 19 20 16 H 0.000000 17 C 2.210580 0.000000 18 H 2.394777 1.095812 0.000000 19 C 3.168954 1.521055 2.131231 0.000000 20 C 2.131141 2.418691 3.169383 2.297365 0.000000 21 O 2.792474 3.594554 4.304927 3.424932 1.197544 22 O 4.304451 2.453976 2.792398 1.197560 3.424947 23 O 3.094685 2.383522 3.095018 1.390095 1.390111 21 22 23 21 O 0.000000 22 O 4.481691 0.000000 23 O 2.260038 2.260030 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 -2.360808 0.778106 -0.581601 2 6 0 -2.360833 -0.778308 -0.581319 3 6 0 -1.061077 -1.297265 0.096980 4 6 0 -0.964054 -0.669212 1.470211 5 6 0 -0.963770 0.670038 1.469831 6 6 0 -1.060893 1.297444 0.096140 7 1 0 -1.034770 -2.389066 0.130415 8 1 0 -3.226660 -1.167869 -0.037374 9 1 0 -2.422176 -1.171138 -1.603517 10 1 0 -2.422690 1.170438 -1.603995 11 1 0 -3.226492 1.167942 -0.037646 12 1 0 -0.902876 -1.277735 2.367889 13 1 0 -0.902250 1.279132 2.367095 14 1 0 -1.034848 2.389266 0.129567 15 6 0 0.126916 0.769684 -0.765625 16 1 0 0.062583 1.197171 -1.772589 17 6 0 0.126829 -0.769649 -0.765537 18 1 0 0.061808 -1.197605 -1.772230 19 6 0 1.479034 -1.148795 -0.181244 20 6 0 1.479270 1.148570 -0.181238 21 8 0 1.923140 2.240680 0.029445 22 8 0 1.922708 -2.241011 0.029392 23 8 0 2.204739 -0.000197 0.112763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843171 0.8936780 0.6625081 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2472335171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000137 0.000599 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.758309856 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0092 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 -0.000015810 0.000093766 -0.000018979 2 6 0.000033776 -0.000078206 0.000015933 3 6 -0.000002005 0.000084673 -0.000150280 4 6 0.000012419 -0.000014203 0.000005527 5 6 -0.000055793 0.000032578 0.000000062 6 6 0.000052261 -0.000040027 0.000051633 7 1 0.000004988 -0.000011378 0.000020804 8 1 -0.000004212 0.000014400 -0.000006881 9 1 -0.000012276 -0.000002591 -0.000001515 10 1 0.000020245 0.000005915 -0.000005158 11 1 0.000008665 -0.000020482 0.000005148 12 1 0.000007361 -0.000000207 -0.000003358 13 1 0.000002150 -0.000007515 0.000007689 14 1 -0.000015059 0.000006517 -0.000013668 15 6 0.000049246 -0.000039492 -0.000052892 16 1 -0.000021587 0.000020973 0.000016096 17 6 0.000031844 -0.000042748 0.000159047 18 1 -0.000012273 -0.000005383 -0.000005492 19 6 -0.000024198 -0.000002057 -0.000033591 20 6 -0.000042795 -0.000019353 0.000003719 21 8 0.000009419 0.000038642 -0.000007165 22 8 0.000006230 -0.000023722 -0.000004963 23 8 -0.000032595 0.000009901 0.000018282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159047 RMS 0.000038985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106138 RMS 0.000014584 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 DE= -1.15D-06 DEPred=-8.72D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.0567D+00 4.5293D-02 Trust test= 1.32D+00 RLast= 1.51D-02 DXMaxT set to 6.28D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00397 0.00756 0.01130 0.01770 Eigenvalues --- 0.02047 0.02178 0.02342 0.02989 0.03329 Eigenvalues --- 0.03965 0.04014 0.04223 0.04793 0.04972 Eigenvalues --- 0.05124 0.05149 0.05258 0.05424 0.05759 Eigenvalues --- 0.05925 0.06782 0.07730 0.07801 0.07974 Eigenvalues --- 0.08159 0.08807 0.09172 0.10358 0.10740 Eigenvalues --- 0.12995 0.15977 0.16071 0.16520 0.18653 Eigenvalues --- 0.20734 0.23078 0.25004 0.25318 0.25857 Eigenvalues --- 0.27099 0.27490 0.27639 0.28875 0.29351 Eigenvalues --- 0.31233 0.32582 0.33478 0.36989 0.37210 Eigenvalues --- 0.37218 0.37227 0.37232 0.37235 0.37247 Eigenvalues --- 0.37285 0.37308 0.37736 0.39796 0.40113 Eigenvalues --- 0.56194 0.80210 0.96314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.21151950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28142 -0.26998 -0.10768 0.09694 -0.00069 Iteration 1 RMS(Cart)= 0.00036429 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94120 0.00004 0.00011 0.00010 0.00021 2.94141 R2 2.93901 -0.00003 0.00001 -0.00003 -0.00002 2.93899 R3 2.07271 -0.00001 0.00001 -0.00002 -0.00001 2.07270 R4 2.06773 -0.00001 -0.00002 0.00000 -0.00002 2.06771 R5 2.93898 -0.00002 -0.00006 0.00003 -0.00003 2.93895 R6 2.06775 -0.00001 -0.00004 0.00000 -0.00003 2.06772 R7 2.07265 0.00001 0.00004 0.00000 0.00003 2.07268 R8 2.85944 0.00001 0.00001 0.00002 0.00002 2.85947 R9 2.06477 0.00001 0.00000 0.00003 0.00004 2.06481 R10 2.94787 -0.00011 -0.00025 -0.00024 -0.00049 2.94738 R11 2.53082 0.00001 0.00000 0.00001 0.00001 2.53083 R12 2.05265 0.00000 0.00001 0.00000 0.00000 2.05266 R13 2.85974 -0.00003 -0.00021 0.00001 -0.00020 2.85954 R14 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R15 2.06480 0.00001 0.00000 0.00001 0.00001 2.06481 R16 2.94704 0.00000 0.00013 -0.00005 0.00009 2.94712 R17 2.07083 0.00001 0.00004 -0.00002 0.00003 2.07086 R18 2.90892 0.00002 -0.00007 0.00003 -0.00003 2.90889 R19 2.87457 -0.00004 -0.00008 -0.00012 -0.00020 2.87437 R20 2.07079 0.00001 0.00002 0.00003 0.00005 2.07083 R21 2.87438 -0.00002 -0.00001 -0.00004 -0.00005 2.87432 R22 2.26306 0.00002 -0.00002 0.00003 0.00002 2.26308 R23 2.62690 0.00000 -0.00004 0.00006 0.00002 2.62692 R24 2.26303 0.00004 0.00000 0.00004 0.00004 2.26307 R25 2.62693 -0.00001 -0.00004 0.00004 0.00000 2.62693 A1 1.91119 0.00000 -0.00004 -0.00007 -0.00011 1.91108 A2 1.93678 0.00001 0.00011 0.00002 0.00013 1.93691 A3 1.93497 -0.00001 -0.00004 -0.00011 -0.00016 1.93481 A4 1.91125 -0.00001 -0.00027 0.00011 -0.00016 1.91108 A5 1.90251 0.00000 0.00015 -0.00002 0.00013 1.90264 A6 1.86640 0.00001 0.00010 0.00008 0.00018 1.86657 A7 1.91107 -0.00001 -0.00002 0.00002 0.00000 1.91107 A8 1.93491 -0.00001 -0.00010 -0.00002 -0.00013 1.93478 A9 1.93691 0.00001 0.00004 -0.00007 -0.00003 1.93688 A10 1.90254 0.00002 0.00004 0.00005 0.00009 1.90262 A11 1.91102 0.00000 0.00009 0.00001 0.00010 1.91113 A12 1.86663 0.00000 -0.00004 0.00001 -0.00003 1.86660 A13 1.88693 0.00000 -0.00012 0.00004 -0.00008 1.88686 A14 1.94647 0.00000 0.00002 -0.00004 -0.00002 1.94645 A15 1.85709 0.00000 0.00007 -0.00001 0.00006 1.85715 A16 1.96647 -0.00001 -0.00014 -0.00008 -0.00022 1.96626 A17 1.88870 0.00002 0.00013 -0.00004 0.00009 1.88879 A18 1.91405 0.00000 0.00005 0.00012 0.00017 1.91422 A19 1.99854 0.00000 0.00004 -0.00004 0.00000 1.99854 A20 2.11892 0.00000 -0.00002 0.00001 -0.00001 2.11891 A21 2.16572 0.00000 -0.00002 0.00004 0.00001 2.16573 A22 1.99856 0.00000 -0.00004 0.00002 -0.00002 1.99854 A23 2.16582 -0.00001 0.00006 -0.00010 -0.00004 2.16578 A24 2.11880 0.00001 -0.00002 0.00008 0.00006 2.11886 A25 1.88680 0.00001 0.00003 0.00001 0.00004 1.88684 A26 1.94650 -0.00001 -0.00004 -0.00008 -0.00012 1.94638 A27 1.85751 -0.00002 -0.00031 -0.00006 -0.00036 1.85714 A28 1.96598 0.00000 0.00019 0.00004 0.00022 1.96621 A29 1.88854 0.00001 0.00025 0.00009 0.00034 1.88888 A30 1.91443 0.00001 -0.00014 -0.00001 -0.00015 1.91428 A31 1.90820 -0.00001 -0.00020 -0.00021 -0.00041 1.90779 A32 1.91595 -0.00001 0.00004 -0.00007 -0.00002 1.91593 A33 1.96119 0.00000 0.00022 -0.00006 0.00016 1.96135 A34 1.97159 0.00001 0.00005 0.00014 0.00019 1.97178 A35 1.88393 0.00000 -0.00009 0.00011 0.00002 1.88395 A36 1.82255 0.00001 0.00000 0.00010 0.00010 1.82266 A37 1.91591 0.00001 -0.00004 0.00008 0.00004 1.91595 A38 1.90781 -0.00001 -0.00001 -0.00005 -0.00007 1.90775 A39 1.96088 0.00002 0.00019 0.00012 0.00031 1.96119 A40 1.97196 0.00000 -0.00008 -0.00004 -0.00013 1.97183 A41 1.82269 -0.00001 -0.00002 0.00001 -0.00001 1.82268 A42 1.88420 -0.00001 -0.00003 -0.00011 -0.00014 1.88406 A43 2.24498 0.00000 0.00005 -0.00001 0.00004 2.24501 A44 1.91706 -0.00002 0.00002 -0.00012 -0.00010 1.91697 A45 2.12114 0.00001 -0.00007 0.00013 0.00006 2.12120 A46 2.24497 0.00000 0.00003 0.00002 0.00004 2.24502 A47 1.91706 -0.00001 0.00004 -0.00014 -0.00010 1.91696 A48 2.12115 0.00001 -0.00007 0.00012 0.00005 2.12120 A49 1.94512 0.00002 -0.00005 0.00015 0.00011 1.94522 D1 0.00027 -0.00001 -0.00048 0.00012 -0.00036 -0.00009 D2 2.10006 0.00000 -0.00051 0.00018 -0.00033 2.09973 D3 -2.11138 -0.00001 -0.00060 0.00013 -0.00047 -2.11186 D4 2.11219 -0.00002 -0.00078 0.00023 -0.00056 2.11163 D5 -2.07120 -0.00001 -0.00081 0.00028 -0.00053 -2.07173 D6 0.00053 -0.00001 -0.00090 0.00024 -0.00066 -0.00013 D7 -2.09960 -0.00001 -0.00061 0.00026 -0.00035 -2.09995 D8 0.00019 0.00000 -0.00064 0.00032 -0.00032 -0.00013 D9 2.07193 0.00000 -0.00073 0.00028 -0.00046 2.07147 D10 -0.95363 0.00000 0.00021 -0.00010 0.00012 -0.95351 D11 -3.12410 -0.00001 -0.00002 -0.00010 -0.00012 -3.12422 D12 1.07174 0.00001 0.00036 -0.00001 0.00035 1.07209 D13 -3.08094 -0.00001 0.00027 -0.00015 0.00013 -3.08081 D14 1.03178 -0.00001 0.00004 -0.00015 -0.00011 1.03167 D15 -1.05557 0.00000 0.00042 -0.00006 0.00036 -1.05520 D16 1.16593 -0.00001 0.00023 -0.00029 -0.00007 1.16586 D17 -1.00454 -0.00002 -0.00001 -0.00029 -0.00030 -1.00484 D18 -3.09188 0.00000 0.00037 -0.00020 0.00017 -3.09171 D19 0.95342 0.00000 0.00032 -0.00008 0.00024 0.95367 D20 3.12458 -0.00001 0.00008 -0.00018 -0.00010 3.12449 D21 -1.07199 -0.00001 0.00019 -0.00005 0.00014 -1.07185 D22 -1.16602 0.00001 0.00044 -0.00010 0.00035 -1.16567 D23 1.00514 0.00000 0.00020 -0.00019 0.00001 1.00515 D24 3.09175 -0.00001 0.00031 -0.00007 0.00024 3.09199 D25 3.08069 0.00001 0.00042 -0.00015 0.00027 3.08096 D26 -1.03134 -0.00001 0.00017 -0.00024 -0.00007 -1.03141 D27 1.05527 -0.00001 0.00029 -0.00012 0.00017 1.05544 D28 -1.00640 0.00000 0.00009 0.00004 0.00013 -1.00627 D29 2.13303 0.00000 -0.00037 0.00021 -0.00017 2.13287 D30 3.11765 0.00001 0.00024 0.00011 0.00035 3.11800 D31 -0.02611 0.00001 -0.00022 0.00028 0.00005 -0.02605 D32 0.99833 0.00000 0.00018 0.00003 0.00021 0.99854 D33 -2.14543 0.00000 -0.00029 0.00020 -0.00009 -2.14552 D34 1.07533 0.00001 0.00001 -0.00020 -0.00019 1.07514 D35 -1.09669 0.00001 0.00016 -0.00017 -0.00001 -1.09670 D36 3.09525 0.00002 0.00008 -0.00007 0.00001 3.09526 D37 -0.94890 0.00000 0.00005 -0.00023 -0.00018 -0.94908 D38 -3.12092 0.00001 0.00019 -0.00019 0.00000 -3.12092 D39 1.07102 0.00001 0.00012 -0.00010 0.00002 1.07104 D40 -3.10028 0.00000 0.00011 -0.00018 -0.00008 -3.10035 D41 1.01089 0.00000 0.00025 -0.00015 0.00010 1.01099 D42 -1.08036 0.00001 0.00017 -0.00005 0.00012 -1.08024 D43 0.00026 0.00000 -0.00033 -0.00001 -0.00034 -0.00008 D44 3.13946 0.00000 -0.00024 -0.00002 -0.00025 3.13921 D45 -3.13911 0.00000 0.00015 -0.00018 -0.00003 -3.13914 D46 0.00010 0.00000 0.00024 -0.00018 0.00005 0.00015 D47 1.00601 0.00001 0.00025 0.00007 0.00032 1.00633 D48 -3.11842 0.00000 0.00035 0.00000 0.00035 -3.11807 D49 -0.99905 0.00003 0.00047 0.00008 0.00055 -0.99850 D50 -2.13327 0.00000 0.00016 0.00008 0.00024 -2.13303 D51 0.02549 0.00000 0.00026 0.00001 0.00027 0.02576 D52 2.14486 0.00002 0.00038 0.00009 0.00047 2.14532 D53 1.09714 -0.00001 -0.00024 -0.00029 -0.00054 1.09660 D54 -1.07471 -0.00002 -0.00020 -0.00029 -0.00049 -1.07520 D55 -3.09468 -0.00003 -0.00035 -0.00034 -0.00069 -3.09537 D56 3.12134 -0.00001 -0.00025 -0.00026 -0.00051 3.12083 D57 0.94949 -0.00001 -0.00020 -0.00026 -0.00046 0.94904 D58 -1.07047 -0.00002 -0.00036 -0.00031 -0.00066 -1.07113 D59 -1.01093 0.00001 0.00006 -0.00016 -0.00010 -1.01104 D60 3.10040 0.00001 0.00010 -0.00015 -0.00005 3.10035 D61 1.08044 0.00000 -0.00005 -0.00021 -0.00026 1.08018 D62 -0.00037 0.00001 0.00008 0.00030 0.00038 0.00001 D63 2.13397 0.00000 -0.00003 0.00026 0.00023 2.13420 D64 -2.10609 -0.00001 -0.00012 0.00012 0.00000 -2.10609 D65 -2.13498 0.00002 0.00027 0.00052 0.00079 -2.13419 D66 -0.00065 0.00001 0.00017 0.00048 0.00065 0.00000 D67 2.04248 0.00000 0.00008 0.00033 0.00041 2.04289 D68 2.10567 0.00001 0.00036 0.00026 0.00061 2.10628 D69 -2.04318 0.00000 0.00025 0.00022 0.00047 -2.04271 D70 -0.00006 -0.00001 0.00016 0.00007 0.00023 0.00018 D71 -1.04740 0.00000 -0.00037 -0.00002 -0.00039 -1.04779 D72 2.08935 0.00001 -0.00009 -0.00018 -0.00027 2.08908 D73 1.05802 -0.00002 -0.00055 -0.00024 -0.00079 1.05723 D74 -2.08841 -0.00001 -0.00027 -0.00040 -0.00068 -2.08909 D75 -3.12299 0.00001 -0.00053 0.00003 -0.00050 -3.12350 D76 0.01376 0.00001 -0.00026 -0.00013 -0.00039 0.01337 D77 1.04764 -0.00001 -0.00015 -0.00006 -0.00022 1.04742 D78 -2.08912 -0.00001 -0.00006 -0.00015 -0.00021 -2.08934 D79 3.12310 0.00001 -0.00011 0.00010 -0.00001 3.12309 D80 -0.01366 0.00001 -0.00002 0.00001 -0.00001 -0.01367 D81 -1.05728 0.00000 -0.00023 0.00000 -0.00023 -1.05751 D82 2.08914 0.00001 -0.00014 -0.00009 -0.00023 2.08891 D83 0.02356 -0.00001 -0.00015 -0.00010 -0.00025 0.02332 D84 -3.11361 0.00000 -0.00006 -0.00018 -0.00024 -3.11385 D85 -0.02360 0.00000 0.00026 0.00015 0.00041 -0.02320 D86 3.11356 0.00000 0.00051 0.00000 0.00051 3.11407 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.389334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143136 0.776559 -0.030799 2 6 0 -1.120633 -0.778536 -0.093613 3 6 0 0.327751 -1.265412 -0.383197 4 6 0 1.243183 -0.666211 0.662082 5 6 0 1.223813 0.671810 0.716247 6 6 0 0.290285 1.326845 -0.278358 7 1 0 0.384767 -2.356041 -0.417270 8 1 0 -1.459822 -1.211546 0.852277 9 1 0 -1.794778 -1.149707 -0.875129 10 1 0 -1.828535 1.189944 -0.780714 11 1 0 -1.493708 1.121930 0.946475 12 1 0 1.854347 -1.292744 1.305361 13 1 0 1.817449 1.261753 1.408656 14 1 0 0.315707 2.417847 -0.224023 15 6 0 0.699194 0.862607 -1.709957 16 1 0 0.019952 1.310629 -2.443988 17 6 0 0.721450 -0.675289 -1.772219 18 1 0 0.054604 -1.082001 -2.540828 19 6 0 2.150941 -1.018226 -2.162694 20 6 0 2.117689 1.277119 -2.070027 21 8 0 2.580803 2.379625 -2.134609 22 8 0 2.645730 -2.098090 -2.315167 23 8 0 2.886366 0.149078 -2.332828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556525 0.000000 3 C 2.541129 1.555224 0.000000 4 C 2.873358 2.484214 1.513164 0.000000 5 C 2.484250 2.873292 2.400944 1.339257 0.000000 6 C 1.555249 2.541152 2.594647 2.400981 1.513203 7 H 3.506712 2.204428 1.092650 2.181148 3.340171 8 H 2.198334 1.094191 2.173640 2.764018 3.281376 9 H 2.201824 1.096816 2.181860 3.438894 3.868112 10 H 1.096828 2.201851 3.291863 3.868129 3.438922 11 H 1.094188 2.198349 3.284073 3.281600 2.764151 12 H 3.879722 3.327469 2.276504 1.086220 2.145717 13 H 3.327539 3.879681 3.437514 2.145740 1.086217 14 H 2.204402 3.506701 3.686717 3.340181 2.181149 15 C 2.494225 2.935591 2.535100 2.873983 2.489598 16 H 2.731572 3.345117 3.313244 3.879672 3.441578 17 C 2.935487 2.494323 1.559688 2.489600 2.873936 18 H 3.345006 2.731691 2.182572 3.441545 3.879619 19 C 4.314762 3.878369 2.559636 2.987859 3.464692 20 C 3.878401 4.314935 3.537477 3.464926 2.988100 21 O 4.567665 5.276389 4.629253 4.346013 3.589629 22 O 5.276120 4.567496 3.130318 3.589071 4.345534 23 O 4.682943 4.683012 3.514023 3.512013 3.512007 6 7 8 9 10 6 C 0.000000 7 H 3.686716 0.000000 8 H 3.283997 2.514781 0.000000 9 H 3.291950 2.532842 1.760668 0.000000 10 H 2.181858 4.195808 2.927416 2.341798 0.000000 11 H 2.173669 4.181477 2.335622 2.927322 1.760658 12 H 3.437543 2.501544 3.345982 4.253364 4.907043 13 H 2.276507 4.298258 4.143341 4.907036 4.253434 14 H 1.092650 4.778297 4.181318 4.195895 2.532870 15 C 1.559551 3.482758 3.940623 3.311532 2.712943 16 H 2.182498 4.205371 4.406411 3.436250 2.489569 17 C 2.534968 2.184988 3.454490 2.713162 3.311284 18 H 3.313134 2.498337 3.717987 2.489850 3.435978 19 C 3.537247 2.820573 4.707975 4.152567 4.756271 20 C 2.559679 4.351377 5.247085 4.756539 4.152423 21 O 3.130572 5.495304 6.176135 5.760919 4.763469 22 O 4.628919 2.963192 5.260629 4.763533 5.760621 23 O 3.513918 4.025294 5.557476 5.071966 5.071761 11 12 13 14 15 11 H 0.000000 12 H 4.143540 0.000000 13 H 3.346181 2.556851 0.000000 14 H 2.514647 4.298246 2.501484 0.000000 15 C 3.454374 3.882275 3.336999 2.184911 0.000000 16 H 3.717797 4.919367 4.251617 2.498329 1.095853 17 C 3.940586 3.337095 3.882178 3.482676 1.539317 18 H 4.406343 4.251665 4.919271 4.205318 2.210734 19 C 5.246967 3.491523 4.250184 4.351221 2.418693 20 C 4.708031 4.250505 3.491650 2.820662 1.521052 21 O 5.260847 5.084036 3.793030 2.963521 2.454002 22 O 6.175903 3.792504 5.083449 5.495050 3.594580 23 O 5.557456 4.047262 4.047139 4.025253 2.383446 16 17 18 19 20 16 H 0.000000 17 C 2.210711 0.000000 18 H 2.394839 1.095837 0.000000 19 C 3.169196 1.521026 2.131123 0.000000 20 C 2.131072 2.418692 3.169135 2.297455 0.000000 21 O 2.792208 3.594582 4.304596 3.425049 1.197566 22 O 4.304726 2.453978 2.792363 1.197568 3.425048 23 O 3.094816 2.383427 3.094786 1.390106 1.390109 21 22 23 21 O 0.000000 22 O 4.481824 0.000000 23 O 2.260088 2.260084 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 -2.360433 0.778588 -0.581853 2 6 0 -2.360677 -0.777938 -0.581981 3 6 0 -1.061149 -1.297251 0.096448 4 6 0 -0.964601 -0.669781 1.469992 5 6 0 -0.964472 0.669476 1.470191 6 6 0 -1.060788 1.297395 0.096793 7 1 0 -1.035063 -2.389084 0.129680 8 1 0 -3.226717 -1.167383 -0.038325 9 1 0 -2.421972 -1.170466 -1.604316 10 1 0 -2.421473 1.171332 -1.604133 11 1 0 -3.226410 1.168239 -0.038252 12 1 0 -0.903894 -1.278697 2.367438 13 1 0 -0.903511 1.278154 2.367778 14 1 0 -1.034556 2.389213 0.130414 15 6 0 0.127034 0.769785 -0.765128 16 1 0 0.062296 1.197685 -1.771907 17 6 0 0.126882 -0.769532 -0.765364 18 1 0 0.062065 -1.197154 -1.772239 19 6 0 1.479055 -1.148837 -0.181174 20 6 0 1.479415 1.148618 -0.181046 21 8 0 1.923515 2.240722 0.029305 22 8 0 1.922727 -2.241102 0.029260 23 8 0 2.204712 -0.000242 0.113010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842549 0.8936295 0.6624771 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2411684739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000068 0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.758310004 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0091 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 0.000000134 0.000032598 -0.000002763 2 6 -0.000003293 -0.000025391 -0.000000889 3 6 0.000005398 0.000025697 -0.000049798 4 6 -0.000001337 -0.000000868 0.000022437 5 6 0.000001381 0.000011321 -0.000007611 6 6 -0.000008486 -0.000006886 0.000011504 7 1 -0.000002702 -0.000001627 0.000004353 8 1 0.000001396 0.000003250 -0.000000526 9 1 0.000000047 -0.000000149 0.000001184 10 1 0.000003300 -0.000005515 0.000005147 11 1 0.000002876 -0.000004837 0.000002343 12 1 0.000005535 0.000001662 -0.000003987 13 1 0.000003360 -0.000004183 0.000002577 14 1 -0.000001040 0.000003093 0.000001990 15 6 0.000013575 -0.000005180 -0.000018332 16 1 -0.000005521 -0.000000869 0.000006502 17 6 0.000000578 -0.000019828 0.000042530 18 1 -0.000006649 -0.000000717 -0.000003430 19 6 -0.000008754 0.000003943 -0.000005511 20 6 -0.000015274 -0.000009120 -0.000003827 21 8 0.000003237 -0.000000251 0.000001310 22 8 0.000002191 0.000001173 -0.000004571 23 8 0.000010049 0.000002683 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049798 RMS 0.000011777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029500 RMS 0.000003989 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 17 DE= -1.47D-07 DEPred=-1.39D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.47D-03 DXMaxT set to 6.28D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00409 0.00744 0.01148 0.01757 Eigenvalues --- 0.02091 0.02173 0.02436 0.02858 0.03208 Eigenvalues --- 0.03984 0.03999 0.04239 0.04709 0.04915 Eigenvalues --- 0.05123 0.05153 0.05240 0.05466 0.05660 Eigenvalues --- 0.05932 0.06611 0.07679 0.07807 0.08016 Eigenvalues --- 0.08131 0.08664 0.09030 0.10320 0.10742 Eigenvalues --- 0.13005 0.15976 0.16032 0.16521 0.18672 Eigenvalues --- 0.20594 0.23176 0.24996 0.25082 0.25716 Eigenvalues --- 0.26350 0.27526 0.27709 0.28951 0.29140 Eigenvalues --- 0.30935 0.32454 0.32991 0.36997 0.37194 Eigenvalues --- 0.37215 0.37226 0.37229 0.37234 0.37248 Eigenvalues --- 0.37279 0.37308 0.37715 0.39819 0.40121 Eigenvalues --- 0.56195 0.80197 0.95805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.53727856D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13377 -0.08875 -0.10300 0.07203 -0.01406 Iteration 1 RMS(Cart)= 0.00008472 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94141 0.00001 0.00006 0.00002 0.00008 2.94149 R2 2.93899 -0.00001 -0.00001 -0.00002 -0.00003 2.93897 R3 2.07270 -0.00001 -0.00002 0.00000 -0.00002 2.07268 R4 2.06771 0.00000 0.00000 0.00000 -0.00001 2.06771 R5 2.93895 0.00000 -0.00001 0.00000 -0.00001 2.93894 R6 2.06772 0.00000 -0.00001 0.00000 -0.00001 2.06771 R7 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R8 2.85947 0.00001 0.00000 0.00004 0.00005 2.85951 R9 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R10 2.94738 -0.00003 -0.00010 -0.00006 -0.00015 2.94723 R11 2.53083 0.00000 0.00000 0.00000 0.00000 2.53083 R12 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R13 2.85954 0.00000 -0.00004 0.00002 -0.00003 2.85951 R14 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R15 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R16 2.94712 0.00001 0.00000 0.00008 0.00008 2.94720 R17 2.07086 0.00000 0.00001 -0.00001 0.00000 2.07086 R18 2.90889 0.00000 -0.00001 0.00000 -0.00001 2.90887 R19 2.87437 -0.00001 -0.00003 -0.00001 -0.00004 2.87433 R20 2.07083 0.00001 0.00001 0.00001 0.00002 2.07085 R21 2.87432 0.00000 -0.00002 0.00002 0.00000 2.87432 R22 2.26308 0.00000 0.00000 0.00000 0.00000 2.26308 R23 2.62692 0.00000 0.00001 0.00000 0.00001 2.62693 R24 2.26307 0.00000 0.00001 -0.00001 0.00000 2.26308 R25 2.62693 0.00000 0.00000 0.00000 0.00000 2.62692 A1 1.91108 0.00000 -0.00002 -0.00001 -0.00002 1.91105 A2 1.93691 0.00000 0.00002 -0.00003 -0.00001 1.93690 A3 1.93481 0.00000 -0.00006 0.00001 -0.00005 1.93476 A4 1.91108 0.00000 0.00001 0.00002 0.00003 1.91112 A5 1.90264 0.00000 0.00001 0.00000 0.00001 1.90265 A6 1.86657 0.00000 0.00004 0.00001 0.00005 1.86662 A7 1.91107 0.00000 -0.00001 -0.00001 -0.00002 1.91105 A8 1.93478 0.00000 -0.00003 0.00000 -0.00003 1.93475 A9 1.93688 0.00000 0.00001 0.00000 0.00001 1.93689 A10 1.90262 0.00000 0.00002 0.00000 0.00002 1.90264 A11 1.91113 0.00000 0.00002 -0.00001 0.00001 1.91114 A12 1.86660 0.00000 0.00000 0.00002 0.00001 1.86661 A13 1.88686 0.00000 -0.00001 0.00001 0.00000 1.88685 A14 1.94645 0.00000 -0.00003 -0.00003 -0.00006 1.94639 A15 1.85715 0.00000 -0.00001 0.00000 -0.00001 1.85714 A16 1.96626 0.00000 -0.00004 0.00000 -0.00005 1.96621 A17 1.88879 0.00000 0.00005 0.00003 0.00008 1.88887 A18 1.91422 0.00000 0.00005 -0.00001 0.00004 1.91427 A19 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A20 2.11891 0.00000 0.00000 0.00001 0.00001 2.11893 A21 2.16573 0.00000 0.00000 0.00000 -0.00001 2.16573 A22 1.99854 0.00000 -0.00001 -0.00001 -0.00002 1.99852 A23 2.16578 -0.00001 -0.00001 -0.00002 -0.00004 2.16574 A24 2.11886 0.00001 0.00002 0.00003 0.00005 2.11892 A25 1.88684 0.00001 0.00003 -0.00001 0.00002 1.88686 A26 1.94638 0.00000 -0.00001 0.00000 -0.00001 1.94637 A27 1.85714 0.00000 -0.00001 0.00000 -0.00002 1.85713 A28 1.96621 0.00000 0.00005 -0.00003 0.00002 1.96623 A29 1.88888 0.00000 -0.00002 0.00002 0.00000 1.88888 A30 1.91428 0.00000 -0.00004 0.00003 -0.00001 1.91427 A31 1.90779 0.00000 -0.00006 -0.00001 -0.00008 1.90772 A32 1.91593 0.00000 0.00002 0.00000 0.00001 1.91594 A33 1.96135 0.00000 0.00001 -0.00001 0.00000 1.96135 A34 1.97178 0.00000 0.00004 -0.00004 0.00001 1.97179 A35 1.88395 0.00000 -0.00001 0.00007 0.00006 1.88401 A36 1.82266 0.00000 0.00001 0.00000 0.00000 1.82266 A37 1.91595 0.00000 -0.00001 -0.00001 -0.00002 1.91593 A38 1.90775 0.00000 -0.00007 0.00004 -0.00003 1.90771 A39 1.96119 0.00001 0.00010 0.00003 0.00013 1.96132 A40 1.97183 0.00000 -0.00002 -0.00002 -0.00004 1.97179 A41 1.82268 0.00000 0.00000 -0.00001 -0.00001 1.82267 A42 1.88406 0.00000 0.00000 -0.00003 -0.00003 1.88404 A43 2.24501 0.00000 0.00001 0.00001 0.00001 2.24503 A44 1.91697 0.00000 0.00000 0.00001 0.00001 1.91698 A45 2.12120 -0.00001 -0.00001 -0.00001 -0.00002 2.12117 A46 2.24502 0.00000 0.00001 0.00000 0.00000 2.24502 A47 1.91696 0.00001 0.00000 0.00002 0.00002 1.91698 A48 2.12120 -0.00001 -0.00001 -0.00001 -0.00003 2.12117 A49 1.94522 -0.00001 -0.00001 -0.00002 -0.00002 1.94520 D1 -0.00009 0.00000 -0.00005 0.00012 0.00007 -0.00002 D2 2.09973 0.00000 -0.00005 0.00012 0.00007 2.09980 D3 -2.11186 0.00000 -0.00007 0.00014 0.00007 -2.11179 D4 2.11163 0.00000 -0.00004 0.00013 0.00009 2.11172 D5 -2.07173 0.00000 -0.00004 0.00012 0.00008 -2.07165 D6 -0.00013 0.00000 -0.00006 0.00014 0.00008 -0.00005 D7 -2.09995 0.00000 -0.00002 0.00013 0.00010 -2.09985 D8 -0.00013 0.00000 -0.00002 0.00012 0.00010 -0.00003 D9 2.07147 0.00000 -0.00004 0.00014 0.00010 2.07157 D10 -0.95351 0.00000 0.00002 -0.00011 -0.00008 -0.95360 D11 -3.12422 0.00000 -0.00005 -0.00006 -0.00011 -3.12433 D12 1.07209 0.00000 0.00001 -0.00009 -0.00008 1.07201 D13 -3.08081 0.00000 0.00001 -0.00008 -0.00007 -3.08088 D14 1.03167 0.00000 -0.00007 -0.00003 -0.00010 1.03157 D15 -1.05520 0.00000 0.00000 -0.00007 -0.00007 -1.05527 D16 1.16586 0.00000 -0.00005 -0.00011 -0.00015 1.16571 D17 -1.00484 0.00000 -0.00012 -0.00006 -0.00018 -1.00502 D18 -3.09171 0.00000 -0.00006 -0.00009 -0.00015 -3.09186 D19 0.95367 0.00000 0.00004 -0.00007 -0.00004 0.95363 D20 3.12449 0.00000 -0.00005 -0.00009 -0.00014 3.12435 D21 -1.07185 0.00000 -0.00001 -0.00012 -0.00012 -1.07198 D22 -1.16567 0.00000 0.00007 -0.00007 0.00000 -1.16567 D23 1.00515 0.00000 -0.00002 -0.00008 -0.00010 1.00505 D24 3.09199 0.00000 0.00002 -0.00011 -0.00009 3.09191 D25 3.08096 0.00000 0.00005 -0.00008 -0.00004 3.08092 D26 -1.03141 0.00000 -0.00004 -0.00010 -0.00013 -1.03154 D27 1.05544 0.00000 0.00000 -0.00013 -0.00012 1.05532 D28 -1.00627 0.00000 -0.00003 -0.00003 -0.00007 -1.00633 D29 2.13287 0.00000 0.00002 0.00008 0.00010 2.13296 D30 3.11800 0.00000 0.00004 0.00000 0.00004 3.11804 D31 -0.02605 0.00001 0.00010 0.00011 0.00021 -0.02585 D32 0.99854 0.00000 -0.00003 -0.00001 -0.00004 0.99850 D33 -2.14552 0.00000 0.00002 0.00010 0.00013 -2.14539 D34 1.07514 0.00000 0.00009 -0.00003 0.00006 1.07520 D35 -1.09670 0.00000 0.00017 -0.00002 0.00015 -1.09655 D36 3.09526 0.00000 0.00015 -0.00003 0.00012 3.09538 D37 -0.94908 0.00000 0.00009 -0.00006 0.00003 -0.94905 D38 -3.12092 0.00000 0.00016 -0.00005 0.00011 -3.12080 D39 1.07104 0.00000 0.00015 -0.00006 0.00009 1.07113 D40 -3.10035 0.00000 0.00008 -0.00007 0.00001 -3.10035 D41 1.01099 0.00000 0.00015 -0.00006 0.00009 1.01108 D42 -1.08024 0.00000 0.00013 -0.00007 0.00007 -1.08017 D43 -0.00008 0.00000 0.00002 0.00006 0.00008 0.00000 D44 3.13921 0.00000 0.00000 0.00005 0.00005 3.13926 D45 -3.13914 0.00000 -0.00003 -0.00006 -0.00009 -3.13923 D46 0.00015 0.00000 -0.00006 -0.00007 -0.00012 0.00003 D47 1.00633 0.00000 -0.00001 0.00000 -0.00001 1.00632 D48 -3.11807 0.00000 0.00004 -0.00003 0.00001 -3.11806 D49 -0.99850 0.00000 0.00000 0.00000 0.00000 -0.99850 D50 -2.13303 0.00000 0.00002 0.00001 0.00003 -2.13301 D51 0.02576 0.00000 0.00006 -0.00002 0.00004 0.02580 D52 2.14532 0.00000 0.00003 0.00001 0.00003 2.14536 D53 1.09660 0.00000 0.00007 -0.00011 -0.00004 1.09656 D54 -1.07520 0.00000 0.00005 -0.00005 -0.00001 -1.07521 D55 -3.09537 0.00000 0.00002 -0.00004 -0.00002 -3.09539 D56 3.12083 0.00000 0.00009 -0.00011 -0.00002 3.12081 D57 0.94904 0.00000 0.00007 -0.00006 0.00001 0.94905 D58 -1.07113 0.00000 0.00005 -0.00005 0.00000 -1.07114 D59 -1.01104 0.00000 0.00011 -0.00012 -0.00001 -1.01105 D60 3.10035 0.00000 0.00009 -0.00007 0.00002 3.10037 D61 1.08018 0.00000 0.00007 -0.00006 0.00001 1.08019 D62 0.00001 0.00000 -0.00010 0.00009 -0.00001 0.00000 D63 2.13420 0.00000 -0.00021 0.00011 -0.00009 2.13411 D64 -2.10609 0.00000 -0.00021 0.00006 -0.00015 -2.10624 D65 -2.13419 0.00001 -0.00006 0.00013 0.00007 -2.13412 D66 0.00000 0.00000 -0.00017 0.00016 -0.00001 -0.00001 D67 2.04289 0.00000 -0.00017 0.00011 -0.00007 2.04282 D68 2.10628 0.00000 -0.00007 0.00007 0.00000 2.10628 D69 -2.04271 0.00000 -0.00018 0.00010 -0.00009 -2.04280 D70 0.00018 0.00000 -0.00019 0.00005 -0.00014 0.00003 D71 -1.04779 0.00000 0.00010 0.00003 0.00013 -1.04766 D72 2.08908 0.00000 0.00012 -0.00004 0.00009 2.08916 D73 1.05723 0.00000 0.00002 0.00005 0.00008 1.05731 D74 -2.08909 0.00000 0.00005 -0.00002 0.00003 -2.08906 D75 -3.12350 0.00000 0.00007 0.00004 0.00011 -3.12338 D76 0.01337 0.00000 0.00010 -0.00003 0.00007 0.01344 D77 1.04742 0.00000 0.00016 0.00000 0.00016 1.04758 D78 -2.08934 0.00000 0.00019 -0.00005 0.00014 -2.08920 D79 3.12309 0.00000 0.00021 -0.00001 0.00020 3.12329 D80 -0.01367 0.00000 0.00023 -0.00005 0.00018 -0.01350 D81 -1.05751 0.00000 0.00019 -0.00005 0.00014 -1.05738 D82 2.08891 0.00000 0.00021 -0.00010 0.00011 2.08902 D83 0.02332 0.00000 -0.00018 0.00004 -0.00014 0.02317 D84 -3.11385 0.00000 -0.00016 -0.00001 -0.00016 -3.11401 D85 -0.02320 0.00000 0.00005 0.00000 0.00005 -0.02315 D86 3.11407 0.00000 0.00007 -0.00007 0.00000 3.11407 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.119020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5565 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5552 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5132 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5597 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3393 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0862 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5132 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0862 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5596 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5393 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5211 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0958 -DE/DX = 0.0 ! ! R21 R(17,19) 1.521 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3901 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1976 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4967 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9767 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.8564 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.497 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.013 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.9468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4965 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.855 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.9753 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0122 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.4995 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.9482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1089 -DE/DX = 0.0 ! ! A14 A(2,3,7) 111.5235 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.407 -DE/DX = 0.0 ! ! A16 A(4,3,7) 112.6582 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.2199 -DE/DX = 0.0 ! ! A18 A(7,3,17) 109.677 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.5077 -DE/DX = 0.0 ! ! A20 A(3,4,12) 121.4049 -DE/DX = 0.0 ! ! A21 A(5,4,12) 124.0873 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.508 -DE/DX = 0.0 ! ! A23 A(4,5,13) 124.0899 -DE/DX = 0.0 ! ! A24 A(6,5,13) 121.402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.1079 -DE/DX = 0.0 ! ! A26 A(1,6,14) 111.5196 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.4065 -DE/DX = 0.0 ! ! A28 A(5,6,14) 112.6554 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.2249 -DE/DX = 0.0 ! ! A30 A(14,6,15) 109.6804 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.3085 -DE/DX = 0.0 ! ! A32 A(6,15,17) 109.7745 -DE/DX = 0.0 ! ! A33 A(6,15,20) 112.377 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9747 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.9423 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.4305 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.7757 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.3058 -DE/DX = 0.0 ! ! A39 A(3,17,19) 112.3679 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9776 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.4318 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.9488 -DE/DX = 0.0 ! ! A43 A(17,19,22) 128.6298 -DE/DX = 0.0 ! ! A44 A(17,19,23) 109.834 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.5356 -DE/DX = 0.0 ! ! A46 A(15,20,21) 128.63 -DE/DX = 0.0 ! ! A47 A(15,20,23) 109.8337 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.5358 -DE/DX = 0.0 ! ! A49 A(19,23,20) 111.453 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.3056 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -121.0004 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 120.9876 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -118.7014 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0074 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.3184 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0074 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 118.6866 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -54.6323 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -179.0044 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 61.4265 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -176.5176 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 59.1103 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -60.4588 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 66.7991 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -57.5731 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -177.1422 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.641 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 179.0199 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -61.4127 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -66.788 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 57.5908 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) 177.1582 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 176.5259 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -59.0952 -DE/DX = 0.0 ! ! D27 D(9,2,3,17) 60.4722 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -57.6548 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 122.2043 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 178.6482 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -1.4928 -DE/DX = 0.0 ! ! D32 D(17,3,4,5) 57.212 -DE/DX = 0.0 ! ! D33 D(17,3,4,12) -122.929 -DE/DX = 0.0 ! ! D34 D(2,3,17,15) 61.6011 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) -62.8363 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) 177.3453 -DE/DX = 0.0 ! ! D37 D(4,3,17,15) -54.378 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) -178.8154 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) 61.3662 -DE/DX = 0.0 ! ! D40 D(7,3,17,15) -177.6372 -DE/DX = 0.0 ! ! D41 D(7,3,17,18) 57.9255 -DE/DX = 0.0 ! ! D42 D(7,3,17,19) -61.893 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 179.8635 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -179.8594 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) 0.0088 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6583 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -178.6521 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -57.2099 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -122.2138 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 1.4758 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 122.918 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 62.8304 -DE/DX = 0.0 ! ! D54 D(1,6,15,17) -61.6044 -DE/DX = 0.0 ! ! D55 D(1,6,15,20) -177.3516 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 178.8106 -DE/DX = 0.0 ! ! D57 D(5,6,15,17) 54.3758 -DE/DX = 0.0 ! ! D58 D(5,6,15,20) -61.3714 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -57.9282 -DE/DX = 0.0 ! ! D60 D(14,6,15,17) 177.637 -DE/DX = 0.0 ! ! D61 D(14,6,15,20) 61.8897 -DE/DX = 0.0 ! ! D62 D(6,15,17,3) 0.0007 -DE/DX = 0.0 ! ! D63 D(6,15,17,18) 122.2809 -DE/DX = 0.0 ! ! D64 D(6,15,17,19) -120.6702 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -122.28 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 117.049 -DE/DX = 0.0 ! ! D68 D(20,15,17,3) 120.6811 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0388 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0101 -DE/DX = 0.0 ! ! D71 D(6,15,20,21) -60.0339 -DE/DX = 0.0 ! ! D72 D(6,15,20,23) 119.6953 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 60.5748 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) -119.696 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -178.9632 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 0.7661 -DE/DX = 0.0 ! ! D77 D(3,17,19,22) 60.013 -DE/DX = 0.0 ! ! D78 D(3,17,19,23) -119.7103 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 178.9398 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -0.7835 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) -60.591 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 119.6857 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 1.336 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -178.4104 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -1.329 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 178.4228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143136 0.776559 -0.030799 2 6 0 -1.120633 -0.778536 -0.093613 3 6 0 0.327751 -1.265412 -0.383197 4 6 0 1.243183 -0.666211 0.662082 5 6 0 1.223813 0.671810 0.716247 6 6 0 0.290285 1.326845 -0.278358 7 1 0 0.384767 -2.356041 -0.417270 8 1 0 -1.459822 -1.211546 0.852277 9 1 0 -1.794778 -1.149707 -0.875129 10 1 0 -1.828535 1.189944 -0.780714 11 1 0 -1.493708 1.121930 0.946475 12 1 0 1.854347 -1.292744 1.305361 13 1 0 1.817449 1.261753 1.408656 14 1 0 0.315707 2.417847 -0.224023 15 6 0 0.699194 0.862607 -1.709957 16 1 0 0.019952 1.310629 -2.443988 17 6 0 0.721450 -0.675289 -1.772219 18 1 0 0.054604 -1.082001 -2.540828 19 6 0 2.150941 -1.018226 -2.162694 20 6 0 2.117689 1.277119 -2.070027 21 8 0 2.580803 2.379625 -2.134609 22 8 0 2.645730 -2.098090 -2.315167 23 8 0 2.886366 0.149078 -2.332828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556525 0.000000 3 C 2.541129 1.555224 0.000000 4 C 2.873358 2.484214 1.513164 0.000000 5 C 2.484250 2.873292 2.400944 1.339257 0.000000 6 C 1.555249 2.541152 2.594647 2.400981 1.513203 7 H 3.506712 2.204428 1.092650 2.181148 3.340171 8 H 2.198334 1.094191 2.173640 2.764018 3.281376 9 H 2.201824 1.096816 2.181860 3.438894 3.868112 10 H 1.096828 2.201851 3.291863 3.868129 3.438922 11 H 1.094188 2.198349 3.284073 3.281600 2.764151 12 H 3.879722 3.327469 2.276504 1.086220 2.145717 13 H 3.327539 3.879681 3.437514 2.145740 1.086217 14 H 2.204402 3.506701 3.686717 3.340181 2.181149 15 C 2.494225 2.935591 2.535100 2.873983 2.489598 16 H 2.731572 3.345117 3.313244 3.879672 3.441578 17 C 2.935487 2.494323 1.559688 2.489600 2.873936 18 H 3.345006 2.731691 2.182572 3.441545 3.879619 19 C 4.314762 3.878369 2.559636 2.987859 3.464692 20 C 3.878401 4.314935 3.537477 3.464926 2.988100 21 O 4.567665 5.276389 4.629253 4.346013 3.589629 22 O 5.276120 4.567496 3.130318 3.589071 4.345534 23 O 4.682943 4.683012 3.514023 3.512013 3.512007 6 7 8 9 10 6 C 0.000000 7 H 3.686716 0.000000 8 H 3.283997 2.514781 0.000000 9 H 3.291950 2.532842 1.760668 0.000000 10 H 2.181858 4.195808 2.927416 2.341798 0.000000 11 H 2.173669 4.181477 2.335622 2.927322 1.760658 12 H 3.437543 2.501544 3.345982 4.253364 4.907043 13 H 2.276507 4.298258 4.143341 4.907036 4.253434 14 H 1.092650 4.778297 4.181318 4.195895 2.532870 15 C 1.559551 3.482758 3.940623 3.311532 2.712943 16 H 2.182498 4.205371 4.406411 3.436250 2.489569 17 C 2.534968 2.184988 3.454490 2.713162 3.311284 18 H 3.313134 2.498337 3.717987 2.489850 3.435978 19 C 3.537247 2.820573 4.707975 4.152567 4.756271 20 C 2.559679 4.351377 5.247085 4.756539 4.152423 21 O 3.130572 5.495304 6.176135 5.760919 4.763469 22 O 4.628919 2.963192 5.260629 4.763533 5.760621 23 O 3.513918 4.025294 5.557476 5.071966 5.071761 11 12 13 14 15 11 H 0.000000 12 H 4.143540 0.000000 13 H 3.346181 2.556851 0.000000 14 H 2.514647 4.298246 2.501484 0.000000 15 C 3.454374 3.882275 3.336999 2.184911 0.000000 16 H 3.717797 4.919367 4.251617 2.498329 1.095853 17 C 3.940586 3.337095 3.882178 3.482676 1.539317 18 H 4.406343 4.251665 4.919271 4.205318 2.210734 19 C 5.246967 3.491523 4.250184 4.351221 2.418693 20 C 4.708031 4.250505 3.491650 2.820662 1.521052 21 O 5.260847 5.084036 3.793030 2.963521 2.454002 22 O 6.175903 3.792504 5.083449 5.495050 3.594580 23 O 5.557456 4.047262 4.047139 4.025253 2.383446 16 17 18 19 20 16 H 0.000000 17 C 2.210711 0.000000 18 H 2.394839 1.095837 0.000000 19 C 3.169196 1.521026 2.131123 0.000000 20 C 2.131072 2.418692 3.169135 2.297455 0.000000 21 O 2.792208 3.594582 4.304596 3.425049 1.197566 22 O 4.304726 2.453978 2.792363 1.197568 3.425048 23 O 3.094816 2.383427 3.094786 1.390106 1.390109 21 22 23 21 O 0.000000 22 O 4.481824 0.000000 23 O 2.260088 2.260084 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 -2.360433 0.778588 -0.581853 2 6 0 -2.360677 -0.777938 -0.581981 3 6 0 -1.061149 -1.297251 0.096448 4 6 0 -0.964601 -0.669781 1.469992 5 6 0 -0.964472 0.669476 1.470191 6 6 0 -1.060788 1.297395 0.096793 7 1 0 -1.035063 -2.389084 0.129680 8 1 0 -3.226717 -1.167383 -0.038325 9 1 0 -2.421972 -1.170466 -1.604316 10 1 0 -2.421473 1.171332 -1.604133 11 1 0 -3.226410 1.168239 -0.038252 12 1 0 -0.903894 -1.278697 2.367438 13 1 0 -0.903511 1.278154 2.367778 14 1 0 -1.034556 2.389213 0.130414 15 6 0 0.127034 0.769785 -0.765128 16 1 0 0.062296 1.197685 -1.771907 17 6 0 0.126882 -0.769532 -0.765364 18 1 0 0.062065 -1.197154 -1.772239 19 6 0 1.479055 -1.148837 -0.181174 20 6 0 1.479415 1.148618 -0.181046 21 8 0 1.923515 2.240722 0.029305 22 8 0 1.922727 -2.241102 0.029260 23 8 0 2.204712 -0.000242 0.113010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842549 0.8936295 0.6624771 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21862 -19.15851 -19.15851 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20026 -10.19941 -1.13693 -1.07133 Alpha occ. eigenvalues -- -1.03267 -0.89523 -0.79558 -0.78218 -0.76076 Alpha occ. eigenvalues -- -0.68876 -0.63587 -0.63415 -0.61006 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51458 -0.50371 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46289 -0.43885 -0.43652 -0.43347 -0.42069 Alpha occ. eigenvalues -- -0.41076 -0.40694 -0.39648 -0.37626 -0.37397 Alpha occ. eigenvalues -- -0.34234 -0.33603 -0.32728 -0.31764 -0.30080 Alpha occ. eigenvalues -- -0.27497 -0.26690 Alpha virt. eigenvalues -- -0.02559 -0.00585 -0.00212 0.06356 0.09580 Alpha virt. eigenvalues -- 0.10803 0.12215 0.12772 0.14507 0.14984 Alpha virt. eigenvalues -- 0.15142 0.16191 0.16721 0.17645 0.18464 Alpha virt. eigenvalues -- 0.19486 0.20688 0.21199 0.22591 0.24754 Alpha virt. eigenvalues -- 0.26465 0.26928 0.31846 0.32124 0.34134 Alpha virt. eigenvalues -- 0.37668 0.40314 0.40974 0.43948 0.47285 Alpha virt. eigenvalues -- 0.49216 0.51613 0.54376 0.54922 0.55550 Alpha virt. eigenvalues -- 0.57418 0.59231 0.59717 0.60803 0.61595 Alpha virt. eigenvalues -- 0.61906 0.65367 0.65424 0.65681 0.67679 Alpha virt. eigenvalues -- 0.68367 0.71101 0.72628 0.72686 0.77122 Alpha virt. eigenvalues -- 0.78411 0.79647 0.81190 0.81534 0.83179 Alpha virt. eigenvalues -- 0.83264 0.83637 0.84138 0.85953 0.86011 Alpha virt. eigenvalues -- 0.86833 0.87096 0.90237 0.92189 0.93314 Alpha virt. eigenvalues -- 0.93716 0.95996 0.96674 0.98336 0.99697 Alpha virt. eigenvalues -- 1.00732 1.03837 1.05287 1.08864 1.09466 Alpha virt. eigenvalues -- 1.15529 1.18936 1.19177 1.22738 1.24533 Alpha virt. eigenvalues -- 1.26227 1.33448 1.33865 1.39571 1.40164 Alpha virt. eigenvalues -- 1.42826 1.50641 1.53339 1.55003 1.60561 Alpha virt. eigenvalues -- 1.63212 1.64051 1.67563 1.68941 1.70085 Alpha virt. eigenvalues -- 1.71016 1.71602 1.72601 1.74033 1.74510 Alpha virt. eigenvalues -- 1.76101 1.77996 1.79789 1.80186 1.82501 Alpha virt. eigenvalues -- 1.84844 1.86175 1.87296 1.90077 1.90898 Alpha virt. eigenvalues -- 1.93904 1.96285 1.98105 1.98463 1.98988 Alpha virt. eigenvalues -- 2.01801 2.02806 2.05566 2.08312 2.10856 Alpha virt. eigenvalues -- 2.12826 2.15315 2.22661 2.24258 2.24358 Alpha virt. eigenvalues -- 2.27149 2.27282 2.35810 2.37465 2.40720 Alpha virt. eigenvalues -- 2.42211 2.43206 2.43822 2.46570 2.49489 Alpha virt. eigenvalues -- 2.52540 2.55844 2.61073 2.61508 2.63926 Alpha virt. eigenvalues -- 2.64659 2.68887 2.70887 2.71032 2.73560 Alpha virt. eigenvalues -- 2.74910 2.81107 2.81377 2.85069 2.87260 Alpha virt. eigenvalues -- 2.93663 2.98169 3.00550 3.14372 3.22835 Alpha virt. eigenvalues -- 4.01621 4.08098 4.13597 4.20167 4.28867 Alpha virt. eigenvalues -- 4.37334 4.43894 4.43945 4.54884 4.59484 Alpha virt. eigenvalues -- 4.60496 4.88953 4.94498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075119 0.351041 -0.037346 -0.029222 -0.038005 0.370187 2 C 0.351041 5.075075 0.370201 -0.038012 -0.029214 -0.037354 3 C -0.037346 0.370201 4.928654 0.386679 -0.049138 -0.001973 4 C -0.029222 -0.038012 0.386679 4.954262 0.660167 -0.049130 5 C -0.038005 -0.029214 -0.049138 0.660167 4.954291 0.386679 6 C 0.370187 -0.037354 -0.001973 -0.049130 0.386679 4.928634 7 H 0.004969 -0.034538 0.372714 -0.034662 0.006275 -0.000124 8 H -0.029853 0.371621 -0.030748 -0.003738 0.001975 0.001292 9 H -0.032368 0.362643 -0.034436 0.004979 0.000900 0.001057 10 H 0.362642 -0.032366 0.001055 0.000900 0.004978 -0.034441 11 H 0.371619 -0.029850 0.001293 0.001975 -0.003737 -0.030741 12 H -0.000127 0.003146 -0.043089 0.370527 -0.044418 0.005367 13 H 0.003147 -0.000127 0.005367 -0.044415 0.370526 -0.043089 14 H -0.034541 0.004969 -0.000124 0.006274 -0.034662 0.372718 15 C -0.041361 -0.023803 -0.035852 -0.031816 -0.035857 0.342981 16 H -0.005625 0.000269 0.001754 0.000955 0.004609 -0.024755 17 C -0.023814 -0.041360 0.342947 -0.035845 -0.031832 -0.035849 18 H 0.000269 -0.005621 -0.024750 0.004607 0.000956 0.001754 19 C -0.000036 0.004051 -0.026562 -0.000079 0.001988 0.000975 20 C 0.004052 -0.000037 0.000976 0.001985 -0.000083 -0.026557 21 O 0.000058 -0.000004 -0.000019 -0.000037 -0.001001 0.000958 22 O -0.000004 0.000058 0.000959 -0.001001 -0.000037 -0.000019 23 O -0.000095 -0.000095 0.000148 -0.000182 -0.000180 0.000146 7 8 9 10 11 12 1 C 0.004969 -0.029853 -0.032368 0.362642 0.371619 -0.000127 2 C -0.034538 0.371621 0.362643 -0.032366 -0.029850 0.003146 3 C 0.372714 -0.030748 -0.034436 0.001055 0.001293 -0.043089 4 C -0.034662 -0.003738 0.004979 0.000900 0.001975 0.370527 5 C 0.006275 0.001975 0.000900 0.004978 -0.003737 -0.044418 6 C -0.000124 0.001292 0.001057 -0.034441 -0.030741 0.005367 7 H 0.579025 -0.002221 -0.001828 -0.000141 -0.000124 -0.005462 8 H -0.002221 0.572890 -0.035086 0.004101 -0.009711 0.000455 9 H -0.001828 -0.035086 0.597793 -0.008290 0.004100 -0.000160 10 H -0.000141 0.004101 -0.008290 0.597802 -0.035088 0.000017 11 H -0.000124 -0.009711 0.004100 -0.035088 0.572885 -0.000011 12 H -0.005462 0.000455 -0.000160 0.000017 -0.000011 0.568153 13 H -0.000120 -0.000011 0.000017 -0.000160 0.000454 -0.006347 14 H -0.000001 -0.000124 -0.000141 -0.001826 -0.002222 -0.000120 15 C 0.005749 0.000343 0.001311 -0.005681 0.004850 -0.000145 16 H -0.000150 0.000011 -0.000436 0.004879 0.000041 0.000018 17 C -0.042511 0.004851 -0.005679 0.001312 0.000343 0.003276 18 H -0.002317 0.000041 0.004876 -0.000436 0.000011 -0.000161 19 C -0.002829 -0.000107 0.000096 -0.000015 0.000009 0.000832 20 C -0.000063 0.000009 -0.000015 0.000096 -0.000107 -0.000019 21 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.004534 0.000000 0.000000 0.000000 0.000000 -0.000107 23 O 0.000126 0.000001 0.000001 0.000001 0.000001 -0.000022 13 14 15 16 17 18 1 C 0.003147 -0.034541 -0.041361 -0.005625 -0.023814 0.000269 2 C -0.000127 0.004969 -0.023803 0.000269 -0.041360 -0.005621 3 C 0.005367 -0.000124 -0.035852 0.001754 0.342947 -0.024750 4 C -0.044415 0.006274 -0.031816 0.000955 -0.035845 0.004607 5 C 0.370526 -0.034662 -0.035857 0.004609 -0.031832 0.000956 6 C -0.043089 0.372718 0.342981 -0.024755 -0.035849 0.001754 7 H -0.000120 -0.000001 0.005749 -0.000150 -0.042511 -0.002317 8 H -0.000011 -0.000124 0.000343 0.000011 0.004851 0.000041 9 H 0.000017 -0.000141 0.001311 -0.000436 -0.005679 0.004876 10 H -0.000160 -0.001826 -0.005681 0.004879 0.001312 -0.000436 11 H 0.000454 -0.002222 0.004850 0.000041 0.000343 0.000011 12 H -0.006347 -0.000120 -0.000145 0.000018 0.003276 -0.000161 13 H 0.568153 -0.005462 0.003275 -0.000161 -0.000146 0.000018 14 H -0.005462 0.579044 -0.042519 -0.002319 0.005752 -0.000150 15 C 0.003275 -0.042519 5.434656 0.346888 0.243295 -0.027206 16 H -0.000161 -0.002319 0.346888 0.549500 -0.027211 -0.005457 17 C -0.000146 0.005752 0.243295 -0.027211 5.434752 0.346885 18 H 0.000018 -0.000150 -0.027206 -0.005457 0.346885 0.549476 19 C -0.000019 -0.000063 -0.041728 0.003355 0.293312 -0.026160 20 C 0.000832 -0.002830 0.293312 -0.026169 -0.041733 0.003355 21 O -0.000107 0.004531 -0.076047 -0.000813 0.003298 -0.000043 22 O 0.000000 0.000001 0.003298 -0.000043 -0.076055 -0.000814 23 O -0.000022 0.000126 -0.092906 0.001672 -0.092909 0.001671 19 20 21 22 23 1 C -0.000036 0.004052 0.000058 -0.000004 -0.000095 2 C 0.004051 -0.000037 -0.000004 0.000058 -0.000095 3 C -0.026562 0.000976 -0.000019 0.000959 0.000148 4 C -0.000079 0.001985 -0.000037 -0.001001 -0.000182 5 C 0.001988 -0.000083 -0.001001 -0.000037 -0.000180 6 C 0.000975 -0.026557 0.000958 -0.000019 0.000146 7 H -0.002829 -0.000063 0.000001 0.004534 0.000126 8 H -0.000107 0.000009 0.000000 0.000000 0.000001 9 H 0.000096 -0.000015 0.000000 0.000000 0.000001 10 H -0.000015 0.000096 0.000000 0.000000 0.000001 11 H 0.000009 -0.000107 0.000000 0.000000 0.000001 12 H 0.000832 -0.000019 0.000000 -0.000107 -0.000022 13 H -0.000019 0.000832 -0.000107 0.000000 -0.000022 14 H -0.000063 -0.002830 0.004531 0.000001 0.000126 15 C -0.041728 0.293312 -0.076047 0.003298 -0.092906 16 H 0.003355 -0.026169 -0.000813 -0.000043 0.001672 17 C 0.293312 -0.041733 0.003298 -0.076055 -0.092909 18 H -0.026160 0.003355 -0.000043 -0.000814 0.001671 19 C 4.354810 -0.018335 -0.000097 0.607664 0.218353 20 C -0.018335 4.354839 0.607674 -0.000096 0.218346 21 O -0.000097 0.607674 7.962283 -0.000029 -0.065090 22 O 0.607664 -0.000096 -0.000029 7.962305 -0.065089 23 O 0.218353 0.218346 -0.065090 -0.065089 8.318736 Mulliken charges: 1 1 C -0.270704 2 C -0.270694 3 C -0.128711 4 C -0.125173 5 C -0.125178 6 C -0.128716 7 H 0.153698 8 H 0.154010 9 H 0.140666 10 H 0.140661 11 H 0.154010 12 H 0.148398 13 H 0.148397 14 H 0.153690 15 C -0.225038 16 H 0.179188 17 C -0.225078 18 H 0.179195 19 C 0.630586 20 C 0.630567 21 O -0.435515 22 O -0.435523 23 O -0.442737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023967 2 C 0.023983 3 C 0.024987 4 C 0.023225 5 C 0.023219 6 C 0.024974 15 C -0.045849 17 C -0.045883 19 C 0.630586 20 C 0.630567 21 O -0.435515 22 O -0.435523 23 O -0.442737 Electronic spatial extent (au): = 1859.2470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8088 Y= 0.0007 Z= -1.4374 Tot= 5.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8000 YY= -82.7006 ZZ= -68.7940 XY= -0.0005 XZ= -2.1846 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7018 YY= -4.6024 ZZ= 9.3042 XY= -0.0005 XZ= -2.1846 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9004 YYY= 0.0064 ZZZ= 0.6212 XYY= -23.7235 XXY= -0.0079 XXZ= -5.4816 XZZ= 7.8135 YZZ= -0.0008 YYZ= 0.5104 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0393 YYYY= -841.5612 ZZZZ= -330.7753 XXXY= -0.0210 XXXZ= -8.4414 YYYX= 0.0063 YYYZ= -0.0001 ZZZX= -1.2546 ZZZY= 0.0014 XXYY= -381.6040 XXZZ= -262.2394 YYZZ= -174.9425 XXYZ= 0.0004 YYXZ= -5.7852 ZZXY= 0.0033 N-N= 8.302411684739D+02 E-N=-3.087780161354D+03 KE= 6.072026695807D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\21-Oct-2 015\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\C,-1.1431363286,0.7765585632,-0.0307993 398\C,-1.1206333852,-0.7785361471,-0.0936129819\C,0.3277505719,-1.2654 119755,-0.3831966779\C,1.2431825986,-0.6662109293,0.6620820345\C,1.223 8127187,0.6718097268,0.7162472961\C,0.2902854652,1.3268449829,-0.27835 78716\H,0.3847665518,-2.3560411238,-0.4172697706\H,-1.4598216083,-1.21 15460264,0.8522772058\H,-1.7947779713,-1.1497070197,-0.8751286103\H,-1 .8285354605,1.1899437452,-0.7807138216\H,-1.4937079245,1.1219297217,0. 9464748388\H,1.854347386,-1.2927441356,1.305360569\H,1.8174492785,1.26 17531266,1.4086560405\H,0.3157071675,2.4178473677,-0.2240226758\C,0.69 91938031,0.8626074839,-1.7099573699\H,0.0199520867,1.3106285933,-2.443 9879042\C,0.7214503202,-0.675288921,-1.7722187253\H,0.0546038312,-1.08 20007428,-2.5408279662\C,2.1509413294,-1.0182255771,-2.1626939464\C,2. 1176891004,1.2771188486,-2.0700274808\O,2.5808026986,2.3796251482,-2.1 346089915\O,2.6457296355,-2.098089653,-2.3151672887\O,2.886366385,0.14 9078333,-2.3328278422\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.7583 1\RMSD=6.997e-09\RMSF=1.178e-05\Dipole=-1.83672,-0.0558533,0.7228823\Q uadrupole=-1.0977818,-3.4138999,4.5116817,-0.1549539,4.6725373,-0.2518 574\PG=C01 [X(C10H10O3)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 1 hours 12 minutes 55.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Oct 21 14:12:47 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1431363286,0.7765585632,-0.0307993398 C,0,-1.1206333852,-0.7785361471,-0.0936129819 C,0,0.3277505719,-1.2654119755,-0.3831966779 C,0,1.2431825986,-0.6662109293,0.6620820345 C,0,1.2238127187,0.6718097268,0.7162472961 C,0,0.2902854652,1.3268449829,-0.2783578716 H,0,0.3847665518,-2.3560411238,-0.4172697706 H,0,-1.4598216083,-1.2115460264,0.8522772058 H,0,-1.7947779713,-1.1497070197,-0.8751286103 H,0,-1.8285354605,1.1899437452,-0.7807138216 H,0,-1.4937079245,1.1219297217,0.9464748388 H,0,1.854347386,-1.2927441356,1.305360569 H,0,1.8174492785,1.2617531266,1.4086560405 H,0,0.3157071675,2.4178473677,-0.2240226758 C,0,0.6991938031,0.8626074839,-1.7099573699 H,0,0.0199520867,1.3106285933,-2.4439879042 C,0,0.7214503202,-0.675288921,-1.7722187253 H,0,0.0546038312,-1.0820007428,-2.5408279662 C,0,2.1509413294,-1.0182255771,-2.1626939464 C,0,2.1176891004,1.2771188486,-2.0700274808 O,0,2.5808026986,2.3796251482,-2.1346089915 O,0,2.6457296355,-2.098089653,-2.3151672887 O,0,2.886366385,0.149078333,-2.3328278422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5565 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5552 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5552 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5132 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5597 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3393 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5132 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5596 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5393 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.5211 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.521 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.1976 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3901 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1976 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3901 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4967 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.9767 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.8564 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.497 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.013 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.9468 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.4965 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.855 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.9753 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.0122 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.4995 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.9482 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.1089 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 111.5235 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 106.407 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 112.6582 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.2199 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 109.677 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.5077 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 121.4049 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 124.0873 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.508 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 124.0899 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 121.402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.1079 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 111.5196 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 106.4065 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 112.6554 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 108.2249 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 109.6804 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.3085 calculate D2E/DX2 analytically ! ! A32 A(6,15,17) 109.7745 calculate D2E/DX2 analytically ! ! A33 A(6,15,20) 112.377 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.9747 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.9423 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.4305 calculate D2E/DX2 analytically ! ! A37 A(3,17,15) 109.7757 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 109.3058 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 112.3679 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.9776 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.4318 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.9488 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 128.6298 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 109.834 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.5356 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 128.63 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 109.8337 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.5358 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 111.453 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0054 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.3056 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -121.0004 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 120.9876 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -118.7014 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0074 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -120.3184 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.0074 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 118.6866 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -54.6323 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -179.0044 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 61.4265 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -176.5176 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 59.1103 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) -60.4588 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 66.7991 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -57.5731 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -177.1422 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.641 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 179.0199 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -61.4127 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -66.788 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 57.5908 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,17) 177.1582 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 176.5259 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -59.0952 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,17) 60.4722 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -57.6548 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 122.2043 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) 178.6482 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) -1.4928 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,5) 57.212 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,12) -122.929 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,15) 61.6011 calculate D2E/DX2 analytically ! ! D35 D(2,3,17,18) -62.8363 calculate D2E/DX2 analytically ! ! D36 D(2,3,17,19) 177.3453 calculate D2E/DX2 analytically ! ! D37 D(4,3,17,15) -54.378 calculate D2E/DX2 analytically ! ! D38 D(4,3,17,18) -178.8154 calculate D2E/DX2 analytically ! ! D39 D(4,3,17,19) 61.3662 calculate D2E/DX2 analytically ! ! D40 D(7,3,17,15) -177.6372 calculate D2E/DX2 analytically ! ! D41 D(7,3,17,18) 57.9255 calculate D2E/DX2 analytically ! ! D42 D(7,3,17,19) -61.893 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.0047 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) 179.8635 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,6) -179.8594 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,13) 0.0088 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.6583 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) -178.6521 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -57.2099 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -122.2138 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) 1.4758 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,15) 122.918 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) 62.8304 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,17) -61.6044 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,20) -177.3516 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 178.8106 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,17) 54.3758 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,20) -61.3714 calculate D2E/DX2 analytically ! ! D59 D(14,6,15,16) -57.9282 calculate D2E/DX2 analytically ! ! D60 D(14,6,15,17) 177.637 calculate D2E/DX2 analytically ! ! D61 D(14,6,15,20) 61.8897 calculate D2E/DX2 analytically ! ! D62 D(6,15,17,3) 0.0007 calculate D2E/DX2 analytically ! ! D63 D(6,15,17,18) 122.2809 calculate D2E/DX2 analytically ! ! D64 D(6,15,17,19) -120.6702 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,3) -122.28 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 117.049 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,3) 120.6811 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -117.0388 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0101 calculate D2E/DX2 analytically ! ! D71 D(6,15,20,21) -60.0339 calculate D2E/DX2 analytically ! ! D72 D(6,15,20,23) 119.6953 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 60.5748 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) -119.696 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -178.9632 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) 0.7661 calculate D2E/DX2 analytically ! ! D77 D(3,17,19,22) 60.013 calculate D2E/DX2 analytically ! ! D78 D(3,17,19,23) -119.7103 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) 178.9398 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -0.7835 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) -60.591 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 119.6857 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) 1.336 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -178.4104 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) -1.329 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 178.4228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143136 0.776559 -0.030799 2 6 0 -1.120633 -0.778536 -0.093613 3 6 0 0.327751 -1.265412 -0.383197 4 6 0 1.243183 -0.666211 0.662082 5 6 0 1.223813 0.671810 0.716247 6 6 0 0.290285 1.326845 -0.278358 7 1 0 0.384767 -2.356041 -0.417270 8 1 0 -1.459822 -1.211546 0.852277 9 1 0 -1.794778 -1.149707 -0.875129 10 1 0 -1.828535 1.189944 -0.780714 11 1 0 -1.493708 1.121930 0.946475 12 1 0 1.854347 -1.292744 1.305361 13 1 0 1.817449 1.261753 1.408656 14 1 0 0.315707 2.417847 -0.224023 15 6 0 0.699194 0.862607 -1.709957 16 1 0 0.019952 1.310629 -2.443988 17 6 0 0.721450 -0.675289 -1.772219 18 1 0 0.054604 -1.082001 -2.540828 19 6 0 2.150941 -1.018226 -2.162694 20 6 0 2.117689 1.277119 -2.070027 21 8 0 2.580803 2.379625 -2.134609 22 8 0 2.645730 -2.098090 -2.315167 23 8 0 2.886366 0.149078 -2.332828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556525 0.000000 3 C 2.541129 1.555224 0.000000 4 C 2.873358 2.484214 1.513164 0.000000 5 C 2.484250 2.873292 2.400944 1.339257 0.000000 6 C 1.555249 2.541152 2.594647 2.400981 1.513203 7 H 3.506712 2.204428 1.092650 2.181148 3.340171 8 H 2.198334 1.094191 2.173640 2.764018 3.281376 9 H 2.201824 1.096816 2.181860 3.438894 3.868112 10 H 1.096828 2.201851 3.291863 3.868129 3.438922 11 H 1.094188 2.198349 3.284073 3.281600 2.764151 12 H 3.879722 3.327469 2.276504 1.086220 2.145717 13 H 3.327539 3.879681 3.437514 2.145740 1.086217 14 H 2.204402 3.506701 3.686717 3.340181 2.181149 15 C 2.494225 2.935591 2.535100 2.873983 2.489598 16 H 2.731572 3.345117 3.313244 3.879672 3.441578 17 C 2.935487 2.494323 1.559688 2.489600 2.873936 18 H 3.345006 2.731691 2.182572 3.441545 3.879619 19 C 4.314762 3.878369 2.559636 2.987859 3.464692 20 C 3.878401 4.314935 3.537477 3.464926 2.988100 21 O 4.567665 5.276389 4.629253 4.346013 3.589629 22 O 5.276120 4.567496 3.130318 3.589071 4.345534 23 O 4.682943 4.683012 3.514023 3.512013 3.512007 6 7 8 9 10 6 C 0.000000 7 H 3.686716 0.000000 8 H 3.283997 2.514781 0.000000 9 H 3.291950 2.532842 1.760668 0.000000 10 H 2.181858 4.195808 2.927416 2.341798 0.000000 11 H 2.173669 4.181477 2.335622 2.927322 1.760658 12 H 3.437543 2.501544 3.345982 4.253364 4.907043 13 H 2.276507 4.298258 4.143341 4.907036 4.253434 14 H 1.092650 4.778297 4.181318 4.195895 2.532870 15 C 1.559551 3.482758 3.940623 3.311532 2.712943 16 H 2.182498 4.205371 4.406411 3.436250 2.489569 17 C 2.534968 2.184988 3.454490 2.713162 3.311284 18 H 3.313134 2.498337 3.717987 2.489850 3.435978 19 C 3.537247 2.820573 4.707975 4.152567 4.756271 20 C 2.559679 4.351377 5.247085 4.756539 4.152423 21 O 3.130572 5.495304 6.176135 5.760919 4.763469 22 O 4.628919 2.963192 5.260629 4.763533 5.760621 23 O 3.513918 4.025294 5.557476 5.071966 5.071761 11 12 13 14 15 11 H 0.000000 12 H 4.143540 0.000000 13 H 3.346181 2.556851 0.000000 14 H 2.514647 4.298246 2.501484 0.000000 15 C 3.454374 3.882275 3.336999 2.184911 0.000000 16 H 3.717797 4.919367 4.251617 2.498329 1.095853 17 C 3.940586 3.337095 3.882178 3.482676 1.539317 18 H 4.406343 4.251665 4.919271 4.205318 2.210734 19 C 5.246967 3.491523 4.250184 4.351221 2.418693 20 C 4.708031 4.250505 3.491650 2.820662 1.521052 21 O 5.260847 5.084036 3.793030 2.963521 2.454002 22 O 6.175903 3.792504 5.083449 5.495050 3.594580 23 O 5.557456 4.047262 4.047139 4.025253 2.383446 16 17 18 19 20 16 H 0.000000 17 C 2.210711 0.000000 18 H 2.394839 1.095837 0.000000 19 C 3.169196 1.521026 2.131123 0.000000 20 C 2.131072 2.418692 3.169135 2.297455 0.000000 21 O 2.792208 3.594582 4.304596 3.425049 1.197566 22 O 4.304726 2.453978 2.792363 1.197568 3.425048 23 O 3.094816 2.383427 3.094786 1.390106 1.390109 21 22 23 21 O 0.000000 22 O 4.481824 0.000000 23 O 2.260088 2.260084 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 -2.360433 0.778588 -0.581853 2 6 0 -2.360677 -0.777938 -0.581981 3 6 0 -1.061149 -1.297251 0.096448 4 6 0 -0.964601 -0.669781 1.469992 5 6 0 -0.964472 0.669476 1.470191 6 6 0 -1.060788 1.297395 0.096793 7 1 0 -1.035063 -2.389084 0.129680 8 1 0 -3.226717 -1.167383 -0.038325 9 1 0 -2.421972 -1.170466 -1.604316 10 1 0 -2.421473 1.171332 -1.604133 11 1 0 -3.226410 1.168239 -0.038252 12 1 0 -0.903894 -1.278697 2.367438 13 1 0 -0.903511 1.278154 2.367778 14 1 0 -1.034556 2.389213 0.130414 15 6 0 0.127034 0.769785 -0.765128 16 1 0 0.062296 1.197685 -1.771907 17 6 0 0.126882 -0.769532 -0.765364 18 1 0 0.062065 -1.197154 -1.772239 19 6 0 1.479055 -1.148837 -0.181174 20 6 0 1.479415 1.148618 -0.181046 21 8 0 1.923515 2.240722 0.029305 22 8 0 1.922727 -2.241102 0.029260 23 8 0 2.204712 -0.000242 0.113010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842549 0.8936295 0.6624771 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2411684739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.758310004 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D+02 5.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D+01 7.91D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-03 1.18D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-06 2.61D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-09 7.90D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-12 2.41D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 95.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21862 -19.15851 -19.15851 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20026 -10.19941 -1.13693 -1.07133 Alpha occ. eigenvalues -- -1.03267 -0.89523 -0.79558 -0.78218 -0.76076 Alpha occ. eigenvalues -- -0.68876 -0.63587 -0.63415 -0.61006 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51458 -0.50371 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46289 -0.43885 -0.43652 -0.43347 -0.42069 Alpha occ. eigenvalues -- -0.41076 -0.40694 -0.39648 -0.37626 -0.37397 Alpha occ. eigenvalues -- -0.34234 -0.33603 -0.32728 -0.31764 -0.30080 Alpha occ. eigenvalues -- -0.27497 -0.26690 Alpha virt. eigenvalues -- -0.02559 -0.00585 -0.00212 0.06356 0.09580 Alpha virt. eigenvalues -- 0.10803 0.12215 0.12772 0.14507 0.14984 Alpha virt. eigenvalues -- 0.15142 0.16191 0.16721 0.17645 0.18464 Alpha virt. eigenvalues -- 0.19486 0.20688 0.21199 0.22591 0.24754 Alpha virt. eigenvalues -- 0.26465 0.26928 0.31846 0.32124 0.34134 Alpha virt. eigenvalues -- 0.37668 0.40314 0.40974 0.43948 0.47285 Alpha virt. eigenvalues -- 0.49216 0.51613 0.54376 0.54922 0.55550 Alpha virt. eigenvalues -- 0.57418 0.59231 0.59717 0.60803 0.61595 Alpha virt. eigenvalues -- 0.61906 0.65367 0.65424 0.65681 0.67679 Alpha virt. eigenvalues -- 0.68367 0.71101 0.72628 0.72686 0.77122 Alpha virt. eigenvalues -- 0.78411 0.79647 0.81190 0.81534 0.83179 Alpha virt. eigenvalues -- 0.83264 0.83637 0.84138 0.85953 0.86011 Alpha virt. eigenvalues -- 0.86833 0.87096 0.90237 0.92189 0.93314 Alpha virt. eigenvalues -- 0.93716 0.95996 0.96674 0.98336 0.99697 Alpha virt. eigenvalues -- 1.00732 1.03837 1.05287 1.08864 1.09466 Alpha virt. eigenvalues -- 1.15529 1.18936 1.19177 1.22738 1.24533 Alpha virt. eigenvalues -- 1.26227 1.33448 1.33865 1.39571 1.40164 Alpha virt. eigenvalues -- 1.42826 1.50641 1.53339 1.55003 1.60561 Alpha virt. eigenvalues -- 1.63212 1.64051 1.67563 1.68941 1.70085 Alpha virt. eigenvalues -- 1.71016 1.71602 1.72601 1.74033 1.74510 Alpha virt. eigenvalues -- 1.76101 1.77996 1.79789 1.80186 1.82501 Alpha virt. eigenvalues -- 1.84844 1.86175 1.87296 1.90077 1.90898 Alpha virt. eigenvalues -- 1.93904 1.96285 1.98105 1.98463 1.98989 Alpha virt. eigenvalues -- 2.01801 2.02806 2.05566 2.08312 2.10856 Alpha virt. eigenvalues -- 2.12826 2.15315 2.22661 2.24258 2.24358 Alpha virt. eigenvalues -- 2.27149 2.27282 2.35810 2.37465 2.40720 Alpha virt. eigenvalues -- 2.42211 2.43206 2.43822 2.46570 2.49489 Alpha virt. eigenvalues -- 2.52540 2.55844 2.61073 2.61508 2.63926 Alpha virt. eigenvalues -- 2.64659 2.68887 2.70887 2.71032 2.73560 Alpha virt. eigenvalues -- 2.74910 2.81107 2.81377 2.85069 2.87260 Alpha virt. eigenvalues -- 2.93663 2.98169 3.00550 3.14372 3.22835 Alpha virt. eigenvalues -- 4.01621 4.08098 4.13597 4.20167 4.28867 Alpha virt. eigenvalues -- 4.37334 4.43894 4.43945 4.54884 4.59484 Alpha virt. eigenvalues -- 4.60496 4.88953 4.94498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075118 0.351041 -0.037346 -0.029222 -0.038005 0.370187 2 C 0.351041 5.075075 0.370201 -0.038012 -0.029214 -0.037354 3 C -0.037346 0.370201 4.928653 0.386680 -0.049138 -0.001973 4 C -0.029222 -0.038012 0.386680 4.954261 0.660167 -0.049130 5 C -0.038005 -0.029214 -0.049138 0.660167 4.954292 0.386679 6 C 0.370187 -0.037354 -0.001973 -0.049130 0.386679 4.928634 7 H 0.004969 -0.034538 0.372714 -0.034662 0.006275 -0.000124 8 H -0.029853 0.371621 -0.030748 -0.003738 0.001975 0.001292 9 H -0.032368 0.362643 -0.034436 0.004979 0.000900 0.001057 10 H 0.362642 -0.032366 0.001055 0.000900 0.004978 -0.034441 11 H 0.371619 -0.029850 0.001293 0.001975 -0.003737 -0.030741 12 H -0.000127 0.003146 -0.043089 0.370527 -0.044418 0.005367 13 H 0.003147 -0.000127 0.005367 -0.044415 0.370526 -0.043089 14 H -0.034541 0.004969 -0.000124 0.006274 -0.034662 0.372718 15 C -0.041361 -0.023803 -0.035852 -0.031816 -0.035857 0.342981 16 H -0.005625 0.000269 0.001754 0.000955 0.004609 -0.024755 17 C -0.023814 -0.041360 0.342947 -0.035845 -0.031832 -0.035849 18 H 0.000269 -0.005621 -0.024750 0.004607 0.000956 0.001754 19 C -0.000036 0.004051 -0.026562 -0.000079 0.001988 0.000975 20 C 0.004052 -0.000037 0.000976 0.001985 -0.000083 -0.026557 21 O 0.000058 -0.000004 -0.000019 -0.000037 -0.001001 0.000958 22 O -0.000004 0.000058 0.000959 -0.001001 -0.000037 -0.000019 23 O -0.000095 -0.000095 0.000148 -0.000182 -0.000180 0.000146 7 8 9 10 11 12 1 C 0.004969 -0.029853 -0.032368 0.362642 0.371619 -0.000127 2 C -0.034538 0.371621 0.362643 -0.032366 -0.029850 0.003146 3 C 0.372714 -0.030748 -0.034436 0.001055 0.001293 -0.043089 4 C -0.034662 -0.003738 0.004979 0.000900 0.001975 0.370527 5 C 0.006275 0.001975 0.000900 0.004978 -0.003737 -0.044418 6 C -0.000124 0.001292 0.001057 -0.034441 -0.030741 0.005367 7 H 0.579025 -0.002221 -0.001828 -0.000141 -0.000124 -0.005462 8 H -0.002221 0.572890 -0.035086 0.004101 -0.009711 0.000455 9 H -0.001828 -0.035086 0.597793 -0.008290 0.004100 -0.000160 10 H -0.000141 0.004101 -0.008290 0.597802 -0.035088 0.000017 11 H -0.000124 -0.009711 0.004100 -0.035088 0.572885 -0.000011 12 H -0.005462 0.000455 -0.000160 0.000017 -0.000011 0.568153 13 H -0.000120 -0.000011 0.000017 -0.000160 0.000454 -0.006347 14 H -0.000001 -0.000124 -0.000141 -0.001826 -0.002222 -0.000120 15 C 0.005750 0.000343 0.001311 -0.005681 0.004850 -0.000145 16 H -0.000150 0.000011 -0.000436 0.004879 0.000041 0.000018 17 C -0.042511 0.004851 -0.005679 0.001312 0.000343 0.003276 18 H -0.002317 0.000041 0.004876 -0.000436 0.000011 -0.000161 19 C -0.002829 -0.000107 0.000096 -0.000015 0.000009 0.000832 20 C -0.000063 0.000009 -0.000015 0.000096 -0.000107 -0.000019 21 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.004534 0.000000 0.000000 0.000000 0.000000 -0.000107 23 O 0.000126 0.000001 0.000001 0.000001 0.000001 -0.000022 13 14 15 16 17 18 1 C 0.003147 -0.034541 -0.041361 -0.005625 -0.023814 0.000269 2 C -0.000127 0.004969 -0.023803 0.000269 -0.041360 -0.005621 3 C 0.005367 -0.000124 -0.035852 0.001754 0.342947 -0.024750 4 C -0.044415 0.006274 -0.031816 0.000955 -0.035845 0.004607 5 C 0.370526 -0.034662 -0.035857 0.004609 -0.031832 0.000956 6 C -0.043089 0.372718 0.342981 -0.024755 -0.035849 0.001754 7 H -0.000120 -0.000001 0.005750 -0.000150 -0.042511 -0.002317 8 H -0.000011 -0.000124 0.000343 0.000011 0.004851 0.000041 9 H 0.000017 -0.000141 0.001311 -0.000436 -0.005679 0.004876 10 H -0.000160 -0.001826 -0.005681 0.004879 0.001312 -0.000436 11 H 0.000454 -0.002222 0.004850 0.000041 0.000343 0.000011 12 H -0.006347 -0.000120 -0.000145 0.000018 0.003276 -0.000161 13 H 0.568153 -0.005462 0.003275 -0.000161 -0.000146 0.000018 14 H -0.005462 0.579044 -0.042519 -0.002319 0.005752 -0.000150 15 C 0.003275 -0.042519 5.434656 0.346888 0.243295 -0.027206 16 H -0.000161 -0.002319 0.346888 0.549501 -0.027211 -0.005457 17 C -0.000146 0.005752 0.243295 -0.027211 5.434751 0.346885 18 H 0.000018 -0.000150 -0.027206 -0.005457 0.346885 0.549476 19 C -0.000019 -0.000063 -0.041728 0.003355 0.293312 -0.026160 20 C 0.000832 -0.002830 0.293312 -0.026169 -0.041733 0.003355 21 O -0.000107 0.004531 -0.076047 -0.000813 0.003298 -0.000043 22 O 0.000000 0.000001 0.003298 -0.000043 -0.076055 -0.000814 23 O -0.000022 0.000126 -0.092906 0.001672 -0.092909 0.001671 19 20 21 22 23 1 C -0.000036 0.004052 0.000058 -0.000004 -0.000095 2 C 0.004051 -0.000037 -0.000004 0.000058 -0.000095 3 C -0.026562 0.000976 -0.000019 0.000959 0.000148 4 C -0.000079 0.001985 -0.000037 -0.001001 -0.000182 5 C 0.001988 -0.000083 -0.001001 -0.000037 -0.000180 6 C 0.000975 -0.026557 0.000958 -0.000019 0.000146 7 H -0.002829 -0.000063 0.000001 0.004534 0.000126 8 H -0.000107 0.000009 0.000000 0.000000 0.000001 9 H 0.000096 -0.000015 0.000000 0.000000 0.000001 10 H -0.000015 0.000096 0.000000 0.000000 0.000001 11 H 0.000009 -0.000107 0.000000 0.000000 0.000001 12 H 0.000832 -0.000019 0.000000 -0.000107 -0.000022 13 H -0.000019 0.000832 -0.000107 0.000000 -0.000022 14 H -0.000063 -0.002830 0.004531 0.000001 0.000126 15 C -0.041728 0.293312 -0.076047 0.003298 -0.092906 16 H 0.003355 -0.026169 -0.000813 -0.000043 0.001672 17 C 0.293312 -0.041733 0.003298 -0.076055 -0.092909 18 H -0.026160 0.003355 -0.000043 -0.000814 0.001671 19 C 4.354809 -0.018335 -0.000097 0.607664 0.218353 20 C -0.018335 4.354839 0.607673 -0.000096 0.218346 21 O -0.000097 0.607673 7.962284 -0.000029 -0.065090 22 O 0.607664 -0.000096 -0.000029 7.962306 -0.065089 23 O 0.218353 0.218346 -0.065090 -0.065089 8.318735 Mulliken charges: 1 1 C -0.270704 2 C -0.270694 3 C -0.128710 4 C -0.125172 5 C -0.125179 6 C -0.128716 7 H 0.153698 8 H 0.154010 9 H 0.140666 10 H 0.140661 11 H 0.154010 12 H 0.148398 13 H 0.148397 14 H 0.153690 15 C -0.225038 16 H 0.179188 17 C -0.225078 18 H 0.179195 19 C 0.630586 20 C 0.630568 21 O -0.435515 22 O -0.435524 23 O -0.442737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023967 2 C 0.023982 3 C 0.024988 4 C 0.023225 5 C 0.023218 6 C 0.024974 15 C -0.045850 17 C -0.045883 19 C 0.630586 20 C 0.630568 21 O -0.435515 22 O -0.435524 23 O -0.442737 APT charges: 1 1 C 0.092515 2 C 0.092507 3 C 0.127451 4 C -0.044288 5 C -0.044298 6 C 0.127431 7 H -0.024408 8 H -0.036114 9 H -0.039172 10 H -0.039179 11 H -0.036112 12 H 0.027321 13 H 0.027316 14 H -0.024420 15 C -0.075322 16 H -0.007390 17 C -0.075378 18 H -0.007372 19 C 1.114209 20 C 1.114213 21 O -0.695296 22 O -0.695284 23 O -0.878929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017224 2 C 0.017221 3 C 0.103042 4 C -0.016967 5 C -0.016982 6 C 0.103011 15 C -0.082712 17 C -0.082750 19 C 1.114209 20 C 1.114213 21 O -0.695296 22 O -0.695284 23 O -0.878929 Electronic spatial extent (au): = 1859.2471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8088 Y= 0.0007 Z= -1.4374 Tot= 5.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8000 YY= -82.7007 ZZ= -68.7940 XY= -0.0005 XZ= -2.1846 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7018 YY= -4.6024 ZZ= 9.3042 XY= -0.0005 XZ= -2.1846 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9003 YYY= 0.0064 ZZZ= 0.6212 XYY= -23.7235 XXY= -0.0079 XXZ= -5.4816 XZZ= 7.8135 YZZ= -0.0008 YYZ= 0.5104 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0396 YYYY= -841.5614 ZZZZ= -330.7753 XXXY= -0.0209 XXXZ= -8.4414 YYYX= 0.0063 YYYZ= -0.0001 ZZZX= -1.2546 ZZZY= 0.0014 XXYY= -381.6041 XXZZ= -262.2394 YYZZ= -174.9426 XXYZ= 0.0004 YYXZ= -5.7852 ZZXY= 0.0033 N-N= 8.302411684739D+02 E-N=-3.087780146015D+03 KE= 6.072026667667D+02 Exact polarizability: 93.821 0.004 110.994 3.099 0.000 82.893 Approx polarizability: 127.935 0.009 190.689 5.140 0.001 126.750 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7231 -2.9807 0.0009 0.0010 0.0011 5.0349 Low frequencies --- 57.7969 141.3143 158.5934 Diagonal vibrational polarizability: 12.2799976 18.0560951 8.0269261 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 57.7929 141.3142 158.5932 Red. masses -- 5.2904 12.0908 6.1867 Frc consts -- 0.0104 0.1423 0.0917 IR Inten -- 0.1894 5.6690 1.2959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.12 0.01 0.00 -0.04 -0.02 0.00 0.08 2 6 0.00 -0.07 0.12 0.01 0.00 -0.04 -0.02 0.00 0.08 3 6 0.03 0.04 0.13 -0.04 0.00 0.06 0.05 0.00 -0.08 4 6 0.04 0.19 0.07 -0.16 0.00 0.07 0.25 0.00 -0.09 5 6 -0.04 0.19 -0.07 -0.16 0.00 0.07 0.25 0.00 -0.09 6 6 -0.03 0.04 -0.13 -0.04 0.00 0.06 0.05 0.00 -0.08 7 1 0.07 0.04 0.25 -0.04 0.00 0.06 0.06 0.00 -0.09 8 1 0.03 0.02 0.23 -0.03 0.00 -0.11 0.05 0.00 0.19 9 1 -0.06 -0.23 0.18 0.10 0.00 -0.04 -0.15 0.00 0.09 10 1 0.06 -0.23 -0.18 0.10 0.00 -0.04 -0.15 0.00 0.09 11 1 -0.03 0.02 -0.23 -0.03 0.00 -0.11 0.05 0.00 0.19 12 1 0.06 0.28 0.13 -0.26 0.00 0.08 0.42 0.00 -0.11 13 1 -0.06 0.28 -0.13 -0.26 0.00 0.08 0.42 0.00 -0.11 14 1 -0.07 0.04 -0.25 -0.04 0.00 0.06 0.06 0.00 -0.09 15 6 0.02 -0.02 -0.02 0.00 0.00 0.10 0.01 0.00 -0.16 16 1 0.12 -0.06 -0.04 -0.02 0.00 0.10 0.04 0.04 -0.14 17 6 -0.02 -0.02 0.02 0.00 0.00 0.10 0.01 0.00 -0.16 18 1 -0.12 -0.06 0.04 -0.02 0.00 0.10 0.04 -0.04 -0.14 19 6 0.03 -0.04 -0.10 0.02 0.00 0.04 -0.07 0.00 0.02 20 6 -0.03 -0.04 0.10 0.02 0.00 0.04 -0.07 0.00 0.02 21 8 -0.08 -0.05 0.25 0.22 0.01 -0.41 -0.09 0.00 0.01 22 8 0.08 -0.05 -0.25 0.22 -0.01 -0.41 -0.09 0.00 0.01 23 8 0.00 -0.05 0.00 -0.15 0.00 0.46 -0.20 0.00 0.34 4 5 6 A A A Frequencies -- 185.7553 240.0807 317.9374 Red. masses -- 4.0321 1.9840 4.2606 Frc consts -- 0.0820 0.0674 0.2538 IR Inten -- 0.8964 1.2637 3.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.11 -0.10 -0.06 0.12 0.19 0.00 -0.11 2 6 0.01 0.14 -0.11 0.10 -0.06 -0.12 0.19 0.00 -0.11 3 6 -0.09 0.00 0.02 0.04 0.02 0.03 0.06 0.00 0.10 4 6 -0.08 0.02 0.01 0.00 0.07 0.01 0.06 0.00 0.10 5 6 0.08 0.02 -0.01 0.00 0.07 -0.01 0.06 0.00 0.10 6 6 0.09 0.00 -0.02 -0.04 0.02 -0.03 0.06 0.00 0.10 7 1 -0.23 0.00 0.04 0.09 0.02 0.07 0.08 0.00 0.10 8 1 -0.09 0.06 -0.31 0.02 -0.27 -0.40 0.05 0.00 -0.33 9 1 0.18 0.28 -0.17 0.39 0.09 -0.20 0.44 0.00 -0.13 10 1 -0.18 0.28 0.17 -0.39 0.09 0.20 0.44 0.00 -0.13 11 1 0.09 0.06 0.31 -0.02 -0.27 0.39 0.05 0.00 -0.33 12 1 -0.15 0.03 0.02 0.01 0.10 0.03 0.09 -0.01 0.10 13 1 0.15 0.03 -0.02 -0.01 0.10 -0.03 0.09 0.01 0.10 14 1 0.23 0.00 -0.04 -0.09 0.02 -0.07 0.08 0.00 0.10 15 6 -0.01 -0.13 -0.06 -0.01 0.02 -0.01 -0.02 -0.01 0.04 16 1 -0.03 -0.20 -0.09 0.02 0.01 -0.01 -0.09 0.01 0.05 17 6 0.01 -0.13 0.06 0.01 0.02 0.01 -0.02 0.01 0.04 18 1 0.03 -0.20 0.09 -0.02 0.01 0.01 -0.09 -0.01 0.05 19 6 0.06 -0.05 0.04 -0.01 0.00 -0.01 -0.06 0.00 -0.03 20 6 -0.06 -0.05 -0.04 0.01 0.00 0.01 -0.06 0.00 -0.03 21 8 -0.21 0.00 0.03 0.06 -0.02 0.01 -0.20 0.06 -0.07 22 8 0.21 0.00 -0.03 -0.06 -0.02 -0.01 -0.20 -0.06 -0.07 23 8 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 7 8 9 A A A Frequencies -- 376.9621 384.4202 438.6167 Red. masses -- 2.6559 5.0276 6.5352 Frc consts -- 0.2224 0.4377 0.7408 IR Inten -- 1.1903 0.7230 9.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.11 -0.09 0.12 -0.01 0.13 0.00 0.00 2 6 0.05 -0.01 0.11 0.09 0.12 0.01 0.13 0.00 0.00 3 6 0.11 0.00 -0.03 0.14 0.07 -0.07 0.07 0.00 0.07 4 6 -0.13 0.00 -0.01 0.25 0.05 -0.06 -0.05 0.00 0.09 5 6 -0.13 0.00 -0.01 -0.25 0.05 0.06 -0.05 0.00 0.09 6 6 0.11 0.00 -0.03 -0.14 0.07 0.07 0.07 0.00 0.07 7 1 0.15 0.00 -0.03 0.04 0.07 -0.05 0.09 0.00 0.09 8 1 0.13 0.00 0.25 0.16 0.06 0.07 0.06 0.00 -0.11 9 1 -0.12 0.00 0.12 0.03 0.12 0.02 0.25 0.01 -0.01 10 1 -0.12 0.00 0.12 -0.03 0.12 -0.02 0.25 -0.01 -0.01 11 1 0.13 0.00 0.25 -0.15 0.06 -0.07 0.06 0.00 -0.11 12 1 -0.54 0.00 0.02 0.48 0.01 -0.10 -0.29 -0.01 0.10 13 1 -0.54 0.00 0.02 -0.49 0.01 0.10 -0.29 0.01 0.10 14 1 0.15 0.00 -0.03 -0.04 0.07 0.05 0.09 0.00 0.09 15 6 0.07 -0.01 -0.08 -0.08 -0.03 0.09 -0.08 0.03 -0.16 16 1 0.04 0.02 -0.06 -0.05 0.06 0.13 -0.28 0.08 -0.12 17 6 0.07 0.01 -0.08 0.08 -0.03 -0.09 -0.08 -0.03 -0.16 18 1 0.04 -0.02 -0.06 0.05 0.06 -0.13 -0.28 -0.08 -0.12 19 6 0.03 0.00 -0.04 0.08 -0.09 -0.04 -0.07 0.02 -0.15 20 6 0.03 0.00 -0.04 -0.08 -0.09 0.04 -0.07 -0.02 -0.15 21 8 -0.09 0.04 -0.01 -0.08 -0.08 -0.09 0.16 -0.17 0.12 22 8 -0.09 -0.04 -0.01 0.08 -0.08 0.09 0.16 0.17 0.12 23 8 0.04 0.00 0.04 0.00 -0.07 0.00 -0.29 0.00 -0.03 10 11 12 A A A Frequencies -- 522.7751 592.4681 596.6150 Red. masses -- 4.6756 4.4874 6.7734 Frc consts -- 0.7529 0.9281 1.4205 IR Inten -- 0.4349 11.7490 5.0583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.04 -0.02 -0.03 0.00 -0.17 -0.03 -0.08 2 6 0.06 0.13 0.04 0.02 -0.03 0.00 -0.17 0.03 -0.08 3 6 0.02 -0.06 0.12 0.07 0.08 -0.11 -0.08 0.19 0.07 4 6 0.16 -0.14 0.09 -0.06 0.04 -0.09 -0.02 0.01 0.21 5 6 -0.16 -0.14 -0.09 0.06 0.04 0.09 -0.02 0.00 0.21 6 6 -0.02 -0.06 -0.12 -0.07 0.08 0.11 -0.08 -0.19 0.07 7 1 -0.11 -0.07 -0.02 0.13 0.08 -0.08 -0.11 0.19 0.06 8 1 -0.01 0.11 -0.08 0.15 -0.05 0.19 -0.18 -0.07 -0.17 9 1 0.20 0.12 0.04 -0.17 -0.07 0.02 0.02 -0.03 -0.07 10 1 -0.20 0.12 -0.04 0.17 -0.07 -0.02 0.02 0.03 -0.07 11 1 0.01 0.11 0.08 -0.15 -0.05 -0.19 -0.18 0.07 -0.17 12 1 0.34 -0.04 0.14 -0.12 -0.06 -0.15 0.22 -0.14 0.10 13 1 -0.34 -0.04 -0.14 0.12 -0.06 0.15 0.22 0.14 0.11 14 1 0.11 -0.07 0.02 -0.13 0.08 0.08 -0.11 -0.19 0.06 15 6 -0.02 -0.08 -0.13 -0.11 0.05 -0.12 0.08 -0.01 -0.18 16 1 -0.10 -0.25 -0.20 -0.39 -0.08 -0.15 -0.15 0.12 -0.11 17 6 0.02 -0.08 0.13 0.10 0.05 0.12 0.08 0.01 -0.18 18 1 0.10 -0.25 0.20 0.39 -0.08 0.15 -0.14 -0.12 -0.11 19 6 -0.03 0.08 0.11 0.03 0.00 0.27 0.16 -0.05 -0.17 20 6 0.03 0.08 -0.11 -0.03 0.00 -0.26 0.16 0.05 -0.17 21 8 0.11 0.02 0.09 0.00 -0.09 0.08 -0.02 0.09 0.06 22 8 -0.11 0.02 -0.09 0.01 -0.09 -0.08 -0.02 -0.09 0.06 23 8 0.00 0.08 0.00 0.00 0.00 0.00 0.11 0.00 0.14 13 14 15 A A A Frequencies -- 624.5552 634.9777 669.2637 Red. masses -- 12.9182 4.5960 5.6687 Frc consts -- 2.9689 1.0918 1.4960 IR Inten -- 0.6496 2.5639 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.15 0.10 -0.09 0.02 -0.03 -0.02 2 6 0.05 -0.01 0.03 0.15 0.10 0.09 -0.02 -0.03 0.02 3 6 -0.01 -0.09 0.00 0.13 0.03 0.08 -0.04 0.07 0.06 4 6 -0.01 0.00 -0.06 -0.17 -0.12 0.11 0.08 -0.11 0.07 5 6 -0.01 0.00 -0.06 0.17 -0.12 -0.11 -0.08 -0.11 -0.07 6 6 0.00 0.08 0.00 -0.13 0.03 -0.08 0.04 0.07 -0.06 7 1 -0.08 -0.09 0.04 0.08 0.03 -0.12 0.17 0.07 -0.17 8 1 0.04 0.04 0.03 0.21 0.04 0.14 -0.12 -0.05 -0.15 9 1 0.01 0.01 0.02 0.14 0.01 0.12 0.21 -0.04 0.01 10 1 0.01 -0.01 0.02 -0.14 0.01 -0.12 -0.21 -0.04 -0.01 11 1 0.04 -0.04 0.03 -0.21 0.04 -0.14 0.12 -0.05 0.15 12 1 -0.01 0.06 -0.02 -0.40 -0.05 0.17 0.19 -0.07 0.09 13 1 -0.01 -0.06 -0.02 0.40 -0.05 -0.17 -0.19 -0.07 -0.09 14 1 -0.08 0.09 0.04 -0.08 0.03 0.12 -0.17 0.07 0.17 15 6 0.02 0.12 0.04 -0.07 0.09 -0.03 0.14 0.25 -0.08 16 1 -0.14 -0.07 -0.03 0.12 0.08 -0.05 0.19 0.25 -0.09 17 6 0.02 -0.12 0.04 0.07 0.09 0.03 -0.14 0.25 0.08 18 1 -0.14 0.07 -0.03 -0.12 0.08 0.05 -0.19 0.25 0.09 19 6 -0.01 -0.41 -0.03 0.11 -0.02 -0.09 -0.14 -0.09 0.11 20 6 -0.01 0.41 -0.03 -0.11 -0.02 0.09 0.14 -0.09 -0.11 21 8 0.12 0.43 0.07 0.00 -0.06 -0.04 -0.15 0.00 -0.02 22 8 0.12 -0.43 0.07 0.00 -0.06 0.04 0.15 0.00 0.02 23 8 -0.30 0.00 -0.11 0.00 -0.02 0.00 0.00 -0.16 0.00 16 17 18 A A A Frequencies -- 694.0987 741.4701 786.4499 Red. masses -- 3.1896 1.9435 5.0591 Frc consts -- 0.9054 0.6295 1.8436 IR Inten -- 16.9497 21.2280 12.7445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.05 0.07 -0.02 0.01 0.19 -0.03 0.06 2 6 -0.06 0.03 -0.05 0.07 0.02 0.01 -0.19 -0.03 -0.06 3 6 0.06 0.18 -0.05 0.01 0.10 -0.04 -0.08 -0.04 0.04 4 6 0.11 0.00 0.08 -0.12 0.00 0.03 0.06 -0.01 0.07 5 6 0.11 0.00 0.08 -0.12 0.00 0.03 -0.06 -0.01 -0.07 6 6 0.06 -0.18 -0.05 0.01 -0.10 -0.04 0.08 -0.04 -0.04 7 1 0.06 0.18 -0.08 0.02 0.10 -0.07 0.10 -0.04 0.00 8 1 0.00 -0.04 0.00 0.14 0.08 0.18 -0.34 0.10 -0.20 9 1 -0.03 -0.04 -0.02 -0.09 -0.05 0.05 -0.11 0.07 -0.11 10 1 -0.03 0.04 -0.02 -0.09 0.05 0.05 0.11 0.07 0.11 11 1 0.00 0.04 0.00 0.14 -0.08 0.18 0.34 0.10 0.19 12 1 -0.56 -0.13 0.03 0.59 -0.07 -0.07 0.20 0.11 0.14 13 1 -0.56 0.13 0.03 0.59 0.07 -0.07 -0.20 0.11 -0.14 14 1 0.06 -0.18 -0.08 0.02 -0.10 -0.07 -0.10 -0.04 0.00 15 6 0.04 -0.02 0.00 0.06 -0.03 0.00 -0.08 0.14 -0.06 16 1 0.15 0.04 0.02 0.08 0.03 0.02 -0.07 0.21 -0.04 17 6 0.04 0.02 0.00 0.06 0.03 0.00 0.08 0.14 0.06 18 1 0.15 -0.04 0.02 0.08 -0.03 0.02 0.07 0.21 0.04 19 6 -0.09 -0.02 0.13 -0.04 0.00 0.04 0.25 0.02 -0.04 20 6 -0.09 0.02 0.13 -0.04 0.00 0.04 -0.25 0.02 0.04 21 8 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.03 -0.13 -0.02 22 8 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.03 -0.13 0.02 23 8 -0.07 0.00 -0.10 -0.06 0.00 -0.05 0.00 0.09 0.00 19 20 21 A A A Frequencies -- 810.3363 845.2171 859.4808 Red. masses -- 2.3030 2.9503 2.1630 Frc consts -- 0.8910 1.2418 0.9414 IR Inten -- 1.8339 2.3084 11.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.10 0.04 -0.12 0.10 0.11 -0.09 -0.03 2 6 -0.02 -0.02 -0.10 0.04 0.12 0.10 0.11 0.09 -0.03 3 6 0.05 0.02 -0.02 -0.04 0.15 -0.02 -0.08 0.03 -0.01 4 6 0.03 0.00 0.01 0.01 0.01 -0.12 0.03 0.00 0.01 5 6 0.03 0.00 0.01 0.01 -0.01 -0.12 0.03 0.00 0.01 6 6 0.05 -0.02 -0.02 -0.04 -0.15 -0.02 -0.08 -0.03 -0.01 7 1 0.09 0.02 -0.03 -0.15 0.15 -0.11 -0.29 0.02 -0.01 8 1 0.12 0.20 0.29 0.01 -0.15 -0.16 0.15 0.39 0.25 9 1 -0.36 -0.29 0.03 0.32 0.32 0.00 -0.17 -0.19 0.10 10 1 -0.36 0.29 0.03 0.32 -0.32 0.00 -0.17 0.19 0.10 11 1 0.12 -0.20 0.29 0.01 0.15 -0.16 0.15 -0.39 0.25 12 1 -0.06 -0.02 0.00 -0.09 -0.03 -0.15 -0.16 -0.03 0.00 13 1 -0.06 0.02 0.00 -0.09 0.03 -0.15 -0.16 0.03 0.00 14 1 0.09 -0.02 -0.03 -0.15 -0.15 -0.11 -0.29 -0.02 -0.01 15 6 0.01 -0.04 0.14 -0.03 -0.06 0.10 -0.10 0.05 -0.05 16 1 -0.13 -0.23 0.08 -0.18 -0.18 0.06 -0.12 0.11 -0.02 17 6 0.01 0.04 0.14 -0.03 0.06 0.10 -0.10 -0.05 -0.05 18 1 -0.13 0.23 0.08 -0.18 0.18 0.06 -0.12 -0.11 -0.02 19 6 0.04 0.01 -0.12 0.03 0.00 -0.08 0.00 -0.01 0.03 20 6 0.04 -0.01 -0.12 0.03 0.00 -0.08 0.00 0.01 0.03 21 8 -0.02 -0.02 0.02 0.00 0.00 0.02 0.01 0.01 0.00 22 8 -0.02 0.02 0.02 0.00 0.00 0.02 0.01 -0.01 0.00 23 8 -0.07 0.00 0.03 -0.01 0.00 0.04 0.10 0.00 0.03 22 23 24 A A A Frequencies -- 875.9902 920.7304 926.9097 Red. masses -- 2.7828 3.0958 3.4006 Frc consts -- 1.2582 1.5463 1.7214 IR Inten -- 5.4088 0.5099 38.0552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 0.01 -0.13 0.01 0.05 0.02 0.10 2 6 0.03 -0.04 0.03 0.01 0.13 0.01 -0.05 0.02 -0.10 3 6 -0.07 0.14 0.02 -0.09 -0.08 -0.01 0.09 -0.04 -0.01 4 6 0.01 -0.04 -0.12 0.03 -0.02 0.05 -0.02 0.02 -0.01 5 6 -0.01 -0.04 0.12 0.03 0.02 0.05 0.02 0.02 0.01 6 6 0.07 0.14 -0.02 -0.09 0.08 -0.01 -0.09 -0.04 0.01 7 1 -0.11 0.15 0.04 -0.42 -0.09 -0.07 0.27 -0.04 0.01 8 1 0.05 -0.12 0.02 -0.03 0.15 -0.02 0.05 0.10 0.12 9 1 0.15 -0.15 0.06 -0.04 0.17 0.00 -0.37 0.11 -0.12 10 1 -0.15 -0.15 -0.06 -0.04 -0.18 0.00 0.37 0.11 0.12 11 1 -0.05 -0.12 -0.02 -0.03 -0.15 -0.02 -0.06 0.10 -0.12 12 1 0.12 -0.30 -0.30 -0.12 0.03 0.10 0.15 0.02 -0.02 13 1 -0.12 -0.30 0.30 -0.12 -0.04 0.10 -0.15 0.02 0.02 14 1 0.11 0.15 -0.04 -0.42 0.09 -0.07 -0.27 -0.03 -0.01 15 6 0.06 -0.02 -0.12 0.18 0.07 0.03 -0.01 0.00 -0.17 16 1 0.24 -0.17 -0.19 0.37 0.03 0.00 0.06 -0.21 -0.26 17 6 -0.06 -0.02 0.12 0.18 -0.07 0.03 0.02 0.00 0.17 18 1 -0.24 -0.17 0.19 0.37 -0.03 0.00 -0.06 -0.21 0.26 19 6 0.07 0.00 -0.09 0.02 0.04 -0.05 0.00 0.05 -0.10 20 6 -0.07 0.00 0.09 0.02 -0.04 -0.05 0.00 0.05 0.10 21 8 0.02 -0.02 -0.02 -0.04 -0.04 -0.01 0.00 0.08 -0.02 22 8 -0.02 -0.02 0.02 -0.04 0.04 -0.01 0.00 0.08 0.02 23 8 0.00 0.06 0.00 -0.12 0.00 -0.03 0.00 -0.22 0.00 25 26 27 A A A Frequencies -- 961.7170 973.3061 974.0907 Red. masses -- 2.4721 1.6640 2.2902 Frc consts -- 1.3471 0.9287 1.2803 IR Inten -- 0.5218 45.5724 98.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.03 0.00 0.04 -0.02 -0.01 -0.07 2 6 0.02 0.03 0.02 0.03 0.00 -0.04 0.02 -0.01 0.07 3 6 0.01 -0.08 -0.15 0.01 0.00 -0.03 -0.07 0.00 0.02 4 6 0.00 -0.04 0.15 -0.10 0.00 0.05 -0.09 0.00 -0.02 5 6 0.00 0.04 0.15 0.10 0.00 -0.05 0.09 0.00 0.02 6 6 0.01 0.08 -0.15 -0.01 0.00 0.03 0.07 0.00 -0.02 7 1 0.04 -0.09 -0.44 0.01 0.00 -0.10 -0.20 0.00 0.05 8 1 0.02 -0.09 -0.06 0.14 -0.01 0.12 -0.07 -0.03 -0.09 9 1 -0.04 0.27 -0.07 -0.16 0.00 -0.03 0.23 -0.06 0.08 10 1 -0.04 -0.27 -0.07 0.16 0.00 0.03 -0.23 -0.06 -0.08 11 1 0.02 0.09 -0.06 -0.14 -0.01 -0.12 0.07 -0.03 0.09 12 1 0.04 -0.09 0.13 0.62 0.08 0.06 0.50 -0.03 -0.08 13 1 0.04 0.09 0.13 -0.62 0.08 -0.06 -0.50 -0.03 0.08 14 1 0.04 0.09 -0.44 -0.01 0.00 0.10 0.20 0.00 -0.05 15 6 -0.07 -0.06 0.01 0.04 -0.01 0.00 -0.08 0.01 0.04 16 1 -0.01 -0.32 -0.11 0.10 -0.01 -0.01 -0.23 0.09 0.08 17 6 -0.07 0.06 0.01 -0.04 -0.01 0.00 0.08 0.01 -0.04 18 1 -0.01 0.32 -0.11 -0.10 -0.01 0.01 0.23 0.09 -0.08 19 6 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.05 0.07 0.02 20 6 -0.01 0.02 0.00 0.03 -0.04 0.00 -0.05 0.07 -0.02 21 8 0.02 0.01 0.01 0.00 -0.03 0.00 0.00 0.04 0.00 22 8 0.02 -0.01 0.01 0.00 -0.03 0.00 0.00 0.04 0.00 23 8 0.04 0.00 0.02 0.00 0.11 0.00 0.00 -0.18 0.00 28 29 30 A A A Frequencies -- 1004.8109 1024.2970 1053.1454 Red. masses -- 2.4682 3.7120 2.9777 Frc consts -- 1.4682 2.2946 1.9458 IR Inten -- 14.4196 3.0721 1.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.06 0.15 -0.02 0.02 0.09 0.20 0.05 2 6 -0.03 0.06 0.06 -0.15 -0.02 -0.02 0.09 -0.20 0.05 3 6 0.09 -0.11 0.08 0.12 0.20 0.06 -0.17 0.03 -0.04 4 6 -0.06 0.03 -0.14 -0.05 -0.09 0.07 0.03 0.00 0.02 5 6 0.06 0.03 0.14 0.05 -0.09 -0.07 0.03 0.00 0.02 6 6 -0.09 -0.11 -0.08 -0.12 0.20 -0.06 -0.17 -0.03 -0.04 7 1 0.29 -0.11 0.28 0.34 0.21 0.15 -0.17 0.03 -0.01 8 1 -0.20 0.14 -0.16 -0.25 0.03 -0.15 0.06 -0.18 0.04 9 1 0.14 0.14 0.02 0.02 0.04 -0.06 0.20 -0.36 0.10 10 1 -0.14 0.14 -0.02 -0.02 0.04 0.06 0.20 0.36 0.10 11 1 0.20 0.14 0.16 0.25 0.03 0.15 0.06 0.18 0.04 12 1 0.15 -0.15 -0.28 0.08 -0.19 -0.01 -0.15 -0.13 -0.05 13 1 -0.15 -0.15 0.28 -0.08 -0.19 0.01 -0.15 0.13 -0.05 14 1 -0.29 -0.11 -0.28 -0.34 0.21 -0.14 -0.17 -0.03 -0.01 15 6 0.03 0.04 0.00 -0.03 -0.10 0.12 0.05 -0.06 -0.01 16 1 0.10 0.05 0.00 0.09 -0.23 0.06 0.19 -0.27 -0.11 17 6 -0.03 0.04 0.00 0.03 -0.10 -0.12 0.05 0.06 -0.01 18 1 -0.10 0.05 0.00 -0.09 -0.23 -0.06 0.19 0.27 -0.11 19 6 -0.03 -0.03 0.02 -0.01 0.02 0.05 0.01 0.00 -0.02 20 6 0.03 -0.03 -0.02 0.01 0.02 -0.05 0.01 0.00 -0.02 21 8 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.06 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1069.9796 1105.3562 1113.6035 Red. masses -- 2.1071 2.4828 2.2270 Frc consts -- 1.4213 1.7873 1.6271 IR Inten -- 2.1234 66.1908 82.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.01 -0.08 -0.07 0.00 0.10 2 6 0.01 -0.07 0.00 -0.01 0.01 0.08 0.07 0.00 -0.10 3 6 0.03 0.03 -0.08 0.04 -0.03 -0.10 -0.03 -0.01 0.09 4 6 0.00 -0.01 0.03 -0.01 0.03 0.01 0.01 -0.02 -0.02 5 6 0.00 0.01 0.03 0.01 0.03 -0.01 -0.01 -0.02 0.02 6 6 0.03 -0.03 -0.08 -0.04 -0.03 0.10 0.03 -0.01 -0.09 7 1 -0.16 0.02 -0.02 0.18 -0.04 -0.38 -0.06 -0.01 0.30 8 1 0.18 -0.37 0.06 -0.09 -0.09 -0.12 0.20 0.13 0.19 9 1 -0.03 0.08 -0.05 0.17 0.10 0.03 -0.28 -0.07 -0.05 10 1 -0.03 -0.08 -0.05 -0.17 0.11 -0.03 0.28 -0.07 0.05 11 1 0.18 0.37 0.06 0.09 -0.09 0.12 -0.20 0.13 -0.19 12 1 0.02 -0.19 -0.09 0.01 0.18 0.10 -0.02 -0.11 -0.08 13 1 0.02 0.19 -0.09 -0.01 0.18 -0.10 0.02 -0.11 0.08 14 1 -0.16 -0.02 -0.02 -0.18 -0.04 0.38 0.06 -0.01 -0.30 15 6 -0.04 0.17 0.06 0.14 -0.05 0.00 0.06 0.01 0.07 16 1 -0.02 0.41 0.16 0.38 -0.02 0.00 0.33 0.19 0.12 17 6 -0.04 -0.17 0.06 -0.14 -0.05 0.00 -0.06 0.01 -0.07 18 1 -0.02 -0.41 0.16 -0.38 -0.01 0.00 -0.33 0.19 -0.12 19 6 0.02 0.01 -0.03 0.11 0.08 0.06 0.08 0.07 0.09 20 6 0.02 -0.01 -0.03 -0.11 0.08 -0.06 -0.08 0.07 -0.09 21 8 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 22 8 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 23 8 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1151.6158 1176.4929 1211.0612 Red. masses -- 1.0358 1.1988 1.2488 Frc consts -- 0.8093 0.9776 1.0791 IR Inten -- 0.0068 1.9528 7.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.01 0.02 0.05 0.03 -0.02 2 6 0.00 -0.01 0.00 0.02 -0.01 0.02 0.05 -0.03 -0.02 3 6 -0.01 0.01 0.00 -0.05 -0.01 -0.01 -0.07 0.02 -0.01 4 6 0.00 0.01 -0.01 0.01 -0.03 0.00 0.02 0.03 0.01 5 6 0.00 -0.01 -0.01 0.01 0.03 0.00 0.02 -0.03 0.01 6 6 -0.01 -0.01 0.00 -0.05 0.01 -0.01 -0.07 -0.02 -0.01 7 1 -0.02 0.01 -0.34 0.34 -0.01 -0.18 0.19 0.03 0.26 8 1 0.04 -0.06 0.02 -0.15 0.24 -0.07 0.12 -0.09 0.06 9 1 0.07 -0.13 0.04 0.00 0.03 0.01 -0.31 0.41 -0.16 10 1 0.07 0.13 0.04 0.00 -0.03 0.01 -0.31 -0.41 -0.16 11 1 0.04 0.06 0.02 -0.15 -0.24 -0.07 0.12 0.09 0.06 12 1 0.01 0.45 0.29 -0.04 -0.24 -0.14 -0.04 0.19 0.12 13 1 0.01 -0.45 0.29 -0.04 0.24 -0.14 -0.04 -0.19 0.12 14 1 -0.02 0.00 -0.34 0.34 0.01 -0.18 0.19 -0.03 0.26 15 6 0.01 -0.02 0.00 0.00 -0.04 0.01 0.02 -0.03 -0.01 16 1 -0.09 0.22 0.11 -0.02 0.37 0.18 -0.03 0.06 0.04 17 6 0.01 0.02 0.00 0.00 0.04 0.01 0.02 0.03 -0.01 18 1 -0.09 -0.22 0.11 -0.02 -0.37 0.18 -0.03 -0.06 0.04 19 6 0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 20 6 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1242.9906 1250.5380 1264.7002 Red. masses -- 1.4133 7.7711 1.2382 Frc consts -- 1.2865 7.1602 1.1669 IR Inten -- 15.5145 211.5635 0.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.01 -0.02 -0.04 0.01 0.04 2 6 0.00 -0.01 0.03 0.01 0.01 -0.02 0.04 0.01 -0.04 3 6 0.01 0.04 -0.06 0.03 -0.01 0.00 -0.05 -0.01 0.02 4 6 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 5 6 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 6 6 0.01 -0.04 -0.06 0.03 0.01 0.00 0.05 -0.01 -0.02 7 1 0.21 0.06 0.19 -0.30 -0.01 0.22 0.26 -0.01 -0.27 8 1 -0.20 0.27 -0.10 0.15 -0.17 0.07 -0.09 0.33 -0.02 9 1 0.10 -0.05 0.04 -0.06 0.05 -0.03 0.09 -0.34 0.09 10 1 0.10 0.05 0.04 -0.06 -0.05 -0.03 -0.09 -0.34 -0.09 11 1 -0.20 -0.27 -0.10 0.15 0.17 0.07 0.09 0.33 0.02 12 1 0.03 0.22 0.13 0.02 0.02 0.01 0.00 0.05 0.00 13 1 0.03 -0.22 0.13 0.02 -0.02 0.01 0.00 0.05 0.00 14 1 0.21 -0.06 0.19 -0.30 0.01 0.22 -0.26 -0.01 0.27 15 6 -0.07 0.06 0.02 -0.16 -0.10 -0.06 -0.04 0.02 0.04 16 1 0.44 -0.05 -0.06 0.05 -0.05 -0.06 0.08 -0.29 -0.09 17 6 -0.07 -0.06 0.03 -0.16 0.10 -0.06 0.04 0.02 -0.04 18 1 0.44 0.05 -0.06 0.05 0.06 -0.06 -0.07 -0.29 0.09 19 6 0.02 0.00 -0.03 0.37 0.18 0.16 0.00 0.00 0.00 20 6 0.02 0.00 -0.03 0.37 -0.18 0.16 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.04 0.08 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.04 -0.08 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.27 0.00 -0.11 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1273.0674 1289.0226 1294.4290 Red. masses -- 1.3807 1.4021 1.5286 Frc consts -- 1.3184 1.3726 1.5090 IR Inten -- 3.8377 0.7983 9.3536 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.04 -0.01 -0.06 -0.01 -0.04 -0.03 2 6 -0.04 -0.01 0.01 0.04 -0.01 0.06 -0.01 0.04 -0.03 3 6 0.03 -0.02 0.02 -0.10 0.00 0.00 0.01 -0.02 0.05 4 6 0.00 0.01 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.01 5 6 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 -0.01 6 6 -0.03 -0.02 -0.02 0.10 0.00 0.00 0.01 0.02 0.05 7 1 -0.38 -0.03 -0.14 0.37 0.01 0.12 -0.08 -0.02 -0.01 8 1 0.03 -0.17 0.00 0.11 -0.20 0.02 0.20 -0.23 0.12 9 1 -0.03 0.08 -0.03 -0.17 0.40 -0.09 0.00 -0.03 0.00 10 1 0.03 0.08 0.03 0.17 0.40 0.09 0.00 0.03 0.00 11 1 -0.03 -0.18 0.00 -0.11 -0.20 -0.03 0.20 0.23 0.12 12 1 0.00 0.06 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.04 13 1 0.00 0.06 0.00 0.00 -0.01 -0.01 0.00 0.06 -0.04 14 1 0.38 -0.03 0.14 -0.37 0.01 -0.12 -0.08 0.02 -0.01 15 6 -0.09 0.05 0.03 -0.03 0.03 0.04 -0.06 -0.10 0.00 16 1 0.46 -0.21 -0.13 0.03 -0.26 -0.08 0.55 0.22 0.09 17 6 0.09 0.05 -0.03 0.03 0.03 -0.04 -0.06 0.10 0.00 18 1 -0.46 -0.21 0.12 -0.03 -0.26 0.08 0.55 -0.22 0.09 19 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.03 -0.03 -0.05 20 6 0.02 0.00 -0.03 0.00 0.00 0.00 -0.03 0.03 -0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 43 44 45 A A A Frequencies -- 1333.8865 1346.8615 1356.5940 Red. masses -- 1.5996 1.3082 1.3898 Frc consts -- 1.6769 1.3982 1.5070 IR Inten -- 5.1395 0.3619 0.1681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.05 0.07 0.02 -0.06 -0.05 -0.03 2 6 0.00 0.01 0.01 -0.05 0.07 -0.02 0.06 -0.05 0.03 3 6 -0.05 0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.09 4 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 -0.04 0.00 6 6 0.05 0.01 0.01 0.01 -0.01 0.03 -0.01 0.02 0.09 7 1 0.29 0.02 -0.05 0.11 0.01 0.31 -0.12 0.03 0.40 8 1 0.01 -0.03 0.00 0.18 -0.28 0.10 -0.23 0.37 -0.13 9 1 0.04 -0.04 0.02 0.20 -0.27 0.09 -0.04 0.06 -0.01 10 1 -0.04 -0.04 -0.02 -0.20 -0.27 -0.09 0.04 0.06 0.01 11 1 -0.01 -0.03 0.00 -0.18 -0.28 -0.10 0.23 0.37 0.13 12 1 0.00 0.01 0.01 0.01 0.30 0.20 0.01 0.19 0.16 13 1 0.00 0.01 -0.01 -0.01 0.30 -0.20 -0.01 0.19 -0.16 14 1 -0.29 0.02 0.05 -0.11 0.01 -0.31 0.12 0.03 -0.40 15 6 -0.11 -0.07 -0.06 0.01 0.02 0.01 -0.02 0.01 -0.02 16 1 0.37 0.48 0.13 0.01 -0.08 -0.03 0.17 -0.04 -0.05 17 6 0.11 -0.07 0.06 -0.01 0.02 -0.01 0.02 0.01 0.02 18 1 -0.37 0.48 -0.13 -0.01 -0.08 0.03 -0.17 -0.04 0.05 19 6 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1369.4264 1399.9386 1415.5460 Red. masses -- 1.4453 1.5831 1.7498 Frc consts -- 1.5969 1.8280 2.0658 IR Inten -- 1.3348 1.8466 1.4160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 0.02 0.07 -0.01 -0.02 -0.04 0.00 2 6 -0.01 0.07 -0.02 0.02 -0.07 -0.01 0.02 -0.04 0.00 3 6 -0.07 0.00 0.04 0.02 0.05 0.11 0.00 0.04 0.09 4 6 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.06 -0.13 5 6 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.06 0.13 6 6 -0.07 0.00 0.04 0.02 -0.05 0.11 0.00 0.04 -0.09 7 1 0.49 0.00 -0.13 -0.07 0.03 -0.47 -0.01 0.04 -0.25 8 1 0.24 -0.25 0.14 -0.07 0.12 -0.02 -0.01 0.07 0.03 9 1 0.11 -0.13 0.06 -0.23 0.26 -0.12 -0.12 0.22 -0.08 10 1 0.11 0.13 0.06 -0.23 -0.26 -0.12 0.12 0.22 0.08 11 1 0.24 0.25 0.14 -0.08 -0.12 -0.02 0.01 0.07 -0.03 12 1 -0.01 -0.02 -0.01 0.00 -0.03 -0.05 0.02 0.48 0.23 13 1 -0.01 0.02 -0.01 0.00 0.03 -0.05 -0.02 0.48 -0.23 14 1 0.49 0.00 -0.13 -0.07 -0.03 -0.47 0.01 0.04 0.25 15 6 0.00 0.08 -0.01 -0.03 0.06 -0.01 0.01 -0.02 0.00 16 1 0.04 -0.19 -0.13 0.21 -0.17 -0.12 -0.16 0.12 0.07 17 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 18 1 0.04 0.19 -0.13 0.21 0.17 -0.12 0.16 0.12 -0.07 19 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1517.9496 1536.8996 1691.7023 Red. masses -- 1.0779 1.0942 5.7130 Frc consts -- 1.4633 1.5227 9.6330 IR Inten -- 0.9480 2.3542 0.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 -0.04 0.04 -0.02 -0.01 -0.01 0.00 2 6 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 -0.01 0.01 0.00 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.45 0.05 5 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.45 0.05 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.07 -0.29 8 1 0.13 0.24 0.41 0.13 0.24 0.41 0.02 0.00 0.05 9 1 0.43 0.23 -0.13 0.42 0.24 -0.14 0.07 0.00 -0.01 10 1 -0.42 0.23 0.13 0.42 -0.24 -0.14 0.07 0.00 -0.01 11 1 -0.13 0.24 -0.41 0.13 -0.24 0.41 0.02 0.00 0.05 12 1 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.03 -0.12 -0.41 13 1 0.00 -0.02 0.01 0.00 0.00 0.01 -0.03 0.12 -0.41 14 1 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.07 -0.29 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1870.8221 1939.8032 3050.5943 Red. masses -- 13.1285 12.9225 1.0656 Frc consts -- 27.0725 28.6492 5.8425 IR Inten -- 503.2958 130.3655 22.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 3 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.01 0.00 -0.03 0.01 0.01 0.00 -0.04 0.00 8 1 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.22 0.09 -0.15 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.22 0.60 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.22 -0.61 11 1 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.22 0.09 0.15 12 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.03 0.01 0.00 -0.03 -0.01 0.01 0.00 -0.04 0.00 15 6 -0.03 -0.04 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 16 1 0.03 0.04 0.01 -0.06 -0.05 0.01 0.00 -0.01 0.02 17 6 0.03 -0.04 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 18 1 -0.03 0.04 -0.01 -0.06 0.05 0.01 0.00 -0.01 -0.02 19 6 -0.28 0.50 -0.13 -0.24 0.53 -0.11 0.00 0.00 0.00 20 6 0.28 0.50 0.13 -0.24 -0.53 -0.11 0.00 0.00 0.00 21 8 -0.15 -0.35 -0.07 0.14 0.33 0.07 0.00 0.00 0.00 22 8 0.15 -0.35 0.07 0.14 -0.33 0.07 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3063.5891 3072.1977 3084.2043 Red. masses -- 1.0645 1.0851 1.0847 Frc consts -- 5.8864 6.0340 6.0792 IR Inten -- 45.4843 6.4236 11.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 8 1 0.26 0.11 -0.18 -0.02 -0.01 0.01 0.04 0.02 -0.03 9 1 0.02 0.22 0.58 0.00 0.00 -0.01 0.00 0.01 0.03 10 1 0.02 -0.21 0.58 0.00 0.00 0.01 0.00 -0.01 0.03 11 1 0.25 -0.11 -0.18 0.02 -0.01 -0.01 0.04 -0.02 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.09 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 16 1 -0.01 0.02 -0.05 0.05 -0.27 0.65 0.05 -0.27 0.64 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 18 1 -0.01 -0.02 -0.05 -0.05 -0.27 -0.64 0.05 0.27 0.64 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3097.1568 3115.2346 3116.3742 Red. masses -- 1.1009 1.1004 1.0867 Frc consts -- 6.2217 6.2917 6.2180 IR Inten -- 0.9366 35.7329 37.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 -0.03 0.01 0.05 0.00 0.00 0.00 2 6 -0.04 -0.01 0.05 -0.03 -0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 7 1 0.00 -0.05 0.00 0.01 -0.29 0.01 -0.01 0.70 -0.02 8 1 0.51 0.22 -0.32 0.44 0.19 -0.28 0.05 0.02 -0.03 9 1 -0.02 -0.10 -0.25 -0.02 -0.12 -0.30 0.00 0.01 0.02 10 1 0.02 -0.10 0.25 -0.02 0.12 -0.30 0.00 0.00 -0.01 11 1 -0.51 0.22 0.32 0.44 -0.19 -0.28 -0.06 0.02 0.04 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 14 1 0.00 -0.06 0.00 0.01 0.30 0.01 0.01 0.70 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 0.03 -0.06 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.02 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.7816 3195.8607 3216.5318 Red. masses -- 1.0899 1.0862 1.1017 Frc consts -- 6.2460 6.5361 6.7160 IR Inten -- 8.2089 3.3252 15.0986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 6 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.63 -0.02 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.23 0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.23 -0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.03 0.04 -0.39 0.58 0.04 -0.40 0.58 13 1 0.00 0.02 0.03 -0.04 -0.39 -0.58 0.04 0.40 0.58 14 1 -0.01 -0.63 -0.02 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.282742019.563252724.23170 X 0.99996 -0.00001 0.00914 Y 0.00001 1.00000 0.00000 Z -0.00914 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06163 0.04289 0.03179 Rotational constants (GHZ): 1.28425 0.89363 0.66248 Zero-point vibrational energy 488955.6 (Joules/Mol) 116.86319 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.15 203.32 228.18 267.26 345.42 (Kelvin) 457.44 542.36 553.09 631.07 752.16 852.43 858.39 898.59 913.59 962.92 998.65 1066.81 1131.52 1165.89 1216.08 1236.60 1260.35 1324.72 1333.61 1383.69 1400.37 1401.50 1445.70 1473.73 1515.24 1539.46 1590.36 1602.23 1656.92 1692.71 1742.44 1788.38 1799.24 1819.62 1831.66 1854.61 1862.39 1919.16 1937.83 1951.83 1970.30 2014.20 2036.65 2183.99 2211.25 2433.98 2691.69 2790.94 4389.12 4407.82 4420.20 4437.48 4456.11 4482.12 4483.76 4487.23 4598.12 4627.87 Zero-point correction= 0.186233 (Hartree/Particle) Thermal correction to Energy= 0.195684 Thermal correction to Enthalpy= 0.196629 Thermal correction to Gibbs Free Energy= 0.151165 Sum of electronic and zero-point Energies= -612.572077 Sum of electronic and thermal Energies= -612.562626 Sum of electronic and thermal Enthalpies= -612.561681 Sum of electronic and thermal Free Energies= -612.607145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.794 38.737 95.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.426 Vibrational 121.016 32.775 23.821 Vibration 1 0.596 1.974 4.531 Vibration 2 0.615 1.912 2.786 Vibration 3 0.621 1.893 2.567 Vibration 4 0.632 1.859 2.270 Vibration 5 0.657 1.779 1.802 Vibration 6 0.704 1.639 1.321 Vibration 7 0.748 1.519 1.051 Vibration 8 0.753 1.503 1.022 Vibration 9 0.799 1.386 0.831 Vibration 10 0.878 1.200 0.604 Vibration 11 0.950 1.048 0.463 Vibration 12 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.294343D-69 -69.531146 -160.101381 Total V=0 0.134916D+17 16.130064 37.140844 Vib (Bot) 0.316635D-83 -83.499441 -192.264568 Vib (Bot) 1 0.357405D+01 0.553161 1.273699 Vib (Bot) 2 0.143838D+01 0.157873 0.363516 Vib (Bot) 3 0.127529D+01 0.105610 0.243175 Vib (Bot) 4 0.107909D+01 0.033057 0.076116 Vib (Bot) 5 0.816699D+00 -0.087938 -0.202485 Vib (Bot) 6 0.591983D+00 -0.227690 -0.524277 Vib (Bot) 7 0.480655D+00 -0.318167 -0.732606 Vib (Bot) 8 0.468874D+00 -0.328943 -0.757420 Vib (Bot) 9 0.394562D+00 -0.403885 -0.929980 Vib (Bot) 10 0.307977D+00 -0.511482 -1.177730 Vib (Bot) 11 0.253980D+00 -0.595200 -1.370498 Vib (Bot) 12 0.251149D+00 -0.600068 -1.381708 Vib (V=0) 0.145134D+03 2.161769 4.977657 Vib (V=0) 1 0.410885D+01 0.613721 1.413144 Vib (V=0) 2 0.202280D+01 0.305954 0.704485 Vib (V=0) 3 0.186981D+01 0.271797 0.625835 Vib (V=0) 4 0.168930D+01 0.227706 0.524313 Vib (V=0) 5 0.145760D+01 0.163638 0.376791 Vib (V=0) 6 0.127488D+01 0.105470 0.242855 Vib (V=0) 7 0.119356D+01 0.076845 0.176943 Vib (V=0) 8 0.118545D+01 0.073884 0.170123 Vib (V=0) 9 0.113693D+01 0.055733 0.128331 Vib (V=0) 10 0.108724D+01 0.036325 0.083642 Vib (V=0) 11 0.106081D+01 0.025637 0.059031 Vib (V=0) 12 0.105953D+01 0.025114 0.057827 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.995357D+06 5.997979 13.810857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000153 0.000032565 -0.000002771 2 6 -0.000003246 -0.000025395 -0.000000886 3 6 0.000005443 0.000025739 -0.000049777 4 6 -0.000001378 -0.000000888 0.000022394 5 6 0.000001370 0.000011244 -0.000007628 6 6 -0.000008505 -0.000006922 0.000011465 7 1 -0.000002708 -0.000001608 0.000004359 8 1 0.000001383 0.000003255 -0.000000527 9 1 0.000000037 -0.000000147 0.000001186 10 1 0.000003289 -0.000005503 0.000005144 11 1 0.000002867 -0.000004824 0.000002360 12 1 0.000005521 0.000001695 -0.000003995 13 1 0.000003374 -0.000004160 0.000002600 14 1 -0.000001037 0.000003121 0.000002000 15 6 0.000013600 -0.000005173 -0.000018297 16 1 -0.000005539 -0.000000851 0.000006487 17 6 0.000000638 -0.000019895 0.000042561 18 1 -0.000006651 -0.000000711 -0.000003432 19 6 -0.000008729 0.000004170 -0.000005534 20 6 -0.000015222 -0.000009327 -0.000003852 21 8 0.000003244 -0.000000201 0.000001302 22 8 0.000002175 0.000001183 -0.000004564 23 8 0.000009922 0.000002633 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049777 RMS 0.000011777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029523 RMS 0.000003990 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00185 0.00375 0.00614 0.01048 0.01348 Eigenvalues --- 0.01690 0.01974 0.02296 0.02475 0.02891 Eigenvalues --- 0.03467 0.03558 0.04022 0.04063 0.04172 Eigenvalues --- 0.04335 0.04339 0.04531 0.04703 0.04828 Eigenvalues --- 0.04964 0.05300 0.06729 0.06868 0.07763 Eigenvalues --- 0.07901 0.08158 0.08600 0.09606 0.09868 Eigenvalues --- 0.10836 0.11042 0.11537 0.14803 0.16752 Eigenvalues --- 0.17362 0.19717 0.19927 0.21524 0.22115 Eigenvalues --- 0.22952 0.23592 0.23852 0.24602 0.24734 Eigenvalues --- 0.25264 0.29787 0.30291 0.30624 0.33039 Eigenvalues --- 0.33347 0.33488 0.33497 0.33785 0.34052 Eigenvalues --- 0.34245 0.34397 0.34525 0.36194 0.36288 Eigenvalues --- 0.53126 0.93390 0.94703 Angle between quadratic step and forces= 61.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009452 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94141 0.00001 0.00000 0.00009 0.00009 2.94150 R2 2.93899 -0.00001 0.00000 -0.00004 -0.00004 2.93895 R3 2.07270 -0.00001 0.00000 -0.00002 -0.00002 2.07268 R4 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06771 R5 2.93895 0.00000 0.00000 0.00001 0.00001 2.93895 R6 2.06772 0.00000 0.00000 -0.00001 -0.00001 2.06771 R7 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R8 2.85947 0.00001 0.00000 0.00006 0.00006 2.85953 R9 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R10 2.94738 -0.00003 0.00000 -0.00019 -0.00019 2.94719 R11 2.53083 0.00000 0.00000 0.00000 0.00000 2.53083 R12 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R13 2.85954 0.00000 0.00000 -0.00001 -0.00001 2.85953 R14 2.05265 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R16 2.94712 0.00001 0.00000 0.00007 0.00007 2.94719 R17 2.07086 0.00000 0.00000 -0.00001 -0.00001 2.07086 R18 2.90889 0.00000 0.00000 0.00001 0.00001 2.90890 R19 2.87437 -0.00001 0.00000 -0.00004 -0.00004 2.87433 R20 2.07083 0.00001 0.00000 0.00002 0.00002 2.07086 R21 2.87432 0.00000 0.00000 0.00001 0.00001 2.87433 R22 2.26308 0.00000 0.00000 0.00000 0.00000 2.26308 R23 2.62692 0.00000 0.00000 0.00001 0.00001 2.62693 R24 2.26307 0.00000 0.00000 0.00000 0.00000 2.26308 R25 2.62693 0.00000 0.00000 0.00000 0.00000 2.62693 A1 1.91108 0.00000 0.00000 -0.00002 -0.00002 1.91105 A2 1.93691 0.00000 0.00000 -0.00002 -0.00002 1.93689 A3 1.93481 0.00000 0.00000 -0.00005 -0.00005 1.93475 A4 1.91108 0.00000 0.00000 0.00005 0.00005 1.91113 A5 1.90264 0.00000 0.00000 0.00001 0.00001 1.90265 A6 1.86657 0.00000 0.00000 0.00005 0.00005 1.86662 A7 1.91107 0.00000 0.00000 -0.00002 -0.00002 1.91105 A8 1.93478 0.00000 0.00000 -0.00003 -0.00003 1.93475 A9 1.93688 0.00000 0.00000 0.00000 0.00000 1.93689 A10 1.90262 0.00000 0.00000 0.00003 0.00003 1.90265 A11 1.91113 0.00000 0.00000 0.00001 0.00001 1.91113 A12 1.86660 0.00000 0.00000 0.00002 0.00002 1.86662 A13 1.88686 0.00000 0.00000 0.00000 0.00000 1.88685 A14 1.94645 0.00000 0.00000 -0.00007 -0.00007 1.94638 A15 1.85715 0.00000 0.00000 0.00000 0.00000 1.85715 A16 1.96626 0.00000 0.00000 -0.00005 -0.00005 1.96621 A17 1.88879 0.00000 0.00000 0.00007 0.00007 1.88887 A18 1.91422 0.00000 0.00000 0.00006 0.00006 1.91428 A19 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A20 2.11891 0.00000 0.00000 0.00001 0.00001 2.11892 A21 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A22 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A23 2.16578 -0.00001 0.00000 -0.00004 -0.00004 2.16573 A24 2.11886 0.00001 0.00000 0.00006 0.00006 2.11892 A25 1.88684 0.00001 0.00000 0.00001 0.00001 1.88685 A26 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A27 1.85714 0.00000 0.00000 0.00001 0.00001 1.85715 A28 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A29 1.88888 0.00000 0.00000 -0.00001 -0.00001 1.88887 A30 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A31 1.90779 0.00000 0.00000 -0.00007 -0.00007 1.90772 A32 1.91593 0.00000 0.00000 0.00001 0.00001 1.91594 A33 1.96135 0.00000 0.00000 -0.00001 -0.00001 1.96134 A34 1.97178 0.00000 0.00000 0.00000 0.00000 1.97178 A35 1.88395 0.00000 0.00000 0.00007 0.00007 1.88402 A36 1.82266 0.00000 0.00000 0.00001 0.00001 1.82266 A37 1.91595 0.00000 0.00000 -0.00001 -0.00001 1.91594 A38 1.90775 0.00000 0.00000 -0.00002 -0.00002 1.90772 A39 1.96119 0.00001 0.00000 0.00015 0.00015 1.96134 A40 1.97183 0.00000 0.00000 -0.00005 -0.00005 1.97178 A41 1.82268 0.00000 0.00000 -0.00001 -0.00001 1.82266 A42 1.88406 0.00000 0.00000 -0.00004 -0.00004 1.88402 A43 2.24501 0.00000 0.00000 0.00001 0.00001 2.24502 A44 1.91697 0.00000 0.00000 0.00001 0.00001 1.91698 A45 2.12120 -0.00001 0.00000 -0.00002 -0.00002 2.12118 A46 2.24502 0.00000 0.00000 0.00001 0.00001 2.24502 A47 1.91696 0.00001 0.00000 0.00002 0.00002 1.91698 A48 2.12120 -0.00001 0.00000 -0.00002 -0.00002 2.12118 A49 1.94522 -0.00001 0.00000 -0.00002 -0.00002 1.94520 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 2.09973 0.00000 0.00000 0.00009 0.00009 2.09982 D3 -2.11186 0.00000 0.00000 0.00010 0.00010 -2.11175 D4 2.11163 0.00000 0.00000 0.00013 0.00013 2.11176 D5 -2.07173 0.00000 0.00000 0.00012 0.00012 -2.07161 D6 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D7 -2.09995 0.00000 0.00000 0.00013 0.00013 -2.09982 D8 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D9 2.07147 0.00000 0.00000 0.00014 0.00014 2.07161 D10 -0.95351 0.00000 0.00000 -0.00010 -0.00010 -0.95362 D11 -3.12422 0.00000 0.00000 -0.00011 -0.00011 -3.12432 D12 1.07209 0.00000 0.00000 -0.00011 -0.00011 1.07199 D13 -3.08081 0.00000 0.00000 -0.00009 -0.00009 -3.08090 D14 1.03167 0.00000 0.00000 -0.00010 -0.00010 1.03157 D15 -1.05520 0.00000 0.00000 -0.00010 -0.00010 -1.05530 D16 1.16586 0.00000 0.00000 -0.00018 -0.00018 1.16569 D17 -1.00484 0.00000 0.00000 -0.00018 -0.00018 -1.00502 D18 -3.09171 0.00000 0.00000 -0.00018 -0.00018 -3.09190 D19 0.95367 0.00000 0.00000 -0.00005 -0.00005 0.95361 D20 3.12449 0.00000 0.00000 -0.00016 -0.00016 3.12432 D21 -1.07185 0.00000 0.00000 -0.00013 -0.00013 -1.07199 D22 -1.16567 0.00000 0.00000 -0.00002 -0.00002 -1.16569 D23 1.00515 0.00000 0.00000 -0.00013 -0.00013 1.00502 D24 3.09199 0.00000 0.00000 -0.00010 -0.00010 3.09190 D25 3.08096 0.00000 0.00000 -0.00006 -0.00006 3.08090 D26 -1.03141 0.00000 0.00000 -0.00017 -0.00017 -1.03157 D27 1.05544 0.00000 0.00000 -0.00014 -0.00014 1.05530 D28 -1.00627 0.00000 0.00000 -0.00006 -0.00006 -1.00633 D29 2.13287 0.00000 0.00000 0.00013 0.00013 2.13300 D30 3.11800 0.00000 0.00000 0.00006 0.00006 3.11806 D31 -0.02605 0.00001 0.00000 0.00026 0.00026 -0.02580 D32 0.99854 0.00000 0.00000 -0.00003 -0.00003 0.99851 D33 -2.14552 0.00000 0.00000 0.00016 0.00016 -2.14535 D34 1.07514 0.00000 0.00000 0.00006 0.00006 1.07520 D35 -1.09670 0.00000 0.00000 0.00015 0.00015 -1.09655 D36 3.09526 0.00000 0.00000 0.00012 0.00012 3.09538 D37 -0.94908 0.00000 0.00000 0.00002 0.00002 -0.94905 D38 -3.12092 0.00000 0.00000 0.00012 0.00012 -3.12080 D39 1.07104 0.00000 0.00000 0.00009 0.00009 1.07113 D40 -3.10035 0.00000 0.00000 0.00000 0.00000 -3.10035 D41 1.01099 0.00000 0.00000 0.00009 0.00009 1.01108 D42 -1.08024 0.00000 0.00000 0.00006 0.00006 -1.08017 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 3.13921 0.00000 0.00000 0.00005 0.00005 3.13926 D45 -3.13914 0.00000 0.00000 -0.00012 -0.00012 -3.13926 D46 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D47 1.00633 0.00000 0.00000 0.00000 0.00000 1.00633 D48 -3.11807 0.00000 0.00000 0.00000 0.00000 -3.11806 D49 -0.99850 0.00000 0.00000 -0.00001 -0.00001 -0.99851 D50 -2.13303 0.00000 0.00000 0.00003 0.00003 -2.13300 D51 0.02576 0.00000 0.00000 0.00004 0.00004 0.02580 D52 2.14532 0.00000 0.00000 0.00003 0.00003 2.14535 D53 1.09660 0.00000 0.00000 -0.00004 -0.00004 1.09656 D54 -1.07520 0.00000 0.00000 0.00000 0.00000 -1.07519 D55 -3.09537 0.00000 0.00000 0.00000 0.00000 -3.09537 D56 3.12083 0.00000 0.00000 -0.00003 -0.00003 3.12080 D57 0.94904 0.00000 0.00000 0.00002 0.00002 0.94905 D58 -1.07113 0.00000 0.00000 0.00001 0.00001 -1.07113 D59 -1.01104 0.00000 0.00000 -0.00004 -0.00004 -1.01108 D60 3.10035 0.00000 0.00000 0.00001 0.00001 3.10036 D61 1.08018 0.00000 0.00000 0.00000 0.00000 1.08018 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 2.13420 0.00000 0.00000 -0.00009 -0.00009 2.13411 D64 -2.10609 0.00000 0.00000 -0.00017 -0.00017 -2.10627 D65 -2.13419 0.00001 0.00000 0.00007 0.00007 -2.13412 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04289 0.00000 0.00000 -0.00009 -0.00009 2.04280 D68 2.10628 0.00000 0.00000 -0.00002 -0.00002 2.10626 D69 -2.04271 0.00000 0.00000 -0.00009 -0.00009 -2.04281 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 -1.04779 0.00000 0.00000 0.00019 0.00019 -1.04760 D72 2.08908 0.00000 0.00000 0.00012 0.00012 2.08920 D73 1.05723 0.00000 0.00000 0.00015 0.00015 1.05738 D74 -2.08909 0.00000 0.00000 0.00007 0.00007 -2.08901 D75 -3.12350 0.00000 0.00000 0.00018 0.00018 -3.12332 D76 0.01337 0.00000 0.00000 0.00011 0.00011 0.01348 D77 1.04742 0.00000 0.00000 0.00018 0.00018 1.04760 D78 -2.08934 0.00000 0.00000 0.00015 0.00015 -2.08919 D79 3.12309 0.00000 0.00000 0.00023 0.00023 3.12332 D80 -0.01367 0.00000 0.00000 0.00020 0.00020 -0.01348 D81 -1.05751 0.00000 0.00000 0.00014 0.00014 -1.05737 D82 2.08891 0.00000 0.00000 0.00011 0.00011 2.08902 D83 0.02332 0.00000 0.00000 -0.00014 -0.00014 0.02318 D84 -3.11385 0.00000 0.00000 -0.00017 -0.00017 -3.11402 D85 -0.02320 0.00000 0.00000 0.00002 0.00002 -0.02318 D86 3.11407 0.00000 0.00000 -0.00005 -0.00005 3.11402 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.321310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5565 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5552 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5132 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5597 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3393 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0862 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5132 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0862 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5596 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5393 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5211 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0958 -DE/DX = 0.0 ! ! R21 R(17,19) 1.521 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3901 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1976 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4967 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9767 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.8564 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.497 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.013 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.9468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4965 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.855 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.9753 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0122 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.4995 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.9482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1089 -DE/DX = 0.0 ! ! A14 A(2,3,7) 111.5235 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.407 -DE/DX = 0.0 ! ! A16 A(4,3,7) 112.6582 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.2199 -DE/DX = 0.0 ! ! A18 A(7,3,17) 109.677 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.5077 -DE/DX = 0.0 ! ! A20 A(3,4,12) 121.4049 -DE/DX = 0.0 ! ! A21 A(5,4,12) 124.0873 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.508 -DE/DX = 0.0 ! ! A23 A(4,5,13) 124.0899 -DE/DX = 0.0 ! ! A24 A(6,5,13) 121.402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.1079 -DE/DX = 0.0 ! ! A26 A(1,6,14) 111.5196 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.4065 -DE/DX = 0.0 ! ! A28 A(5,6,14) 112.6554 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.2249 -DE/DX = 0.0 ! ! A30 A(14,6,15) 109.6804 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.3085 -DE/DX = 0.0 ! ! A32 A(6,15,17) 109.7745 -DE/DX = 0.0 ! ! A33 A(6,15,20) 112.377 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9747 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.9423 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.4305 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.7757 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.3058 -DE/DX = 0.0 ! ! A39 A(3,17,19) 112.3679 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9776 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.4318 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.9488 -DE/DX = 0.0 ! ! A43 A(17,19,22) 128.6298 -DE/DX = 0.0 ! ! A44 A(17,19,23) 109.834 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.5356 -DE/DX = 0.0 ! ! A46 A(15,20,21) 128.63 -DE/DX = 0.0 ! ! A47 A(15,20,23) 109.8337 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.5358 -DE/DX = 0.0 ! ! A49 A(19,23,20) 111.453 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.3056 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -121.0004 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 120.9876 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -118.7014 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0074 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.3184 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0074 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 118.6866 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -54.6323 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -179.0044 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 61.4265 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -176.5176 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 59.1103 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -60.4588 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 66.7991 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -57.5731 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -177.1422 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.641 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 179.0199 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -61.4127 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -66.788 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 57.5908 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) 177.1582 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 176.5259 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -59.0952 -DE/DX = 0.0 ! ! D27 D(9,2,3,17) 60.4722 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -57.6548 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 122.2043 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 178.6482 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -1.4928 -DE/DX = 0.0 ! ! D32 D(17,3,4,5) 57.212 -DE/DX = 0.0 ! ! D33 D(17,3,4,12) -122.929 -DE/DX = 0.0 ! ! D34 D(2,3,17,15) 61.6011 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) -62.8363 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) 177.3453 -DE/DX = 0.0 ! ! D37 D(4,3,17,15) -54.378 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) -178.8154 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) 61.3662 -DE/DX = 0.0 ! ! D40 D(7,3,17,15) -177.6372 -DE/DX = 0.0 ! ! D41 D(7,3,17,18) 57.9255 -DE/DX = 0.0 ! ! D42 D(7,3,17,19) -61.893 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 179.8635 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -179.8594 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) 0.0088 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6583 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -178.6521 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -57.2099 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -122.2138 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 1.4758 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 122.918 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 62.8304 -DE/DX = 0.0 ! ! D54 D(1,6,15,17) -61.6044 -DE/DX = 0.0 ! ! D55 D(1,6,15,20) -177.3516 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 178.8106 -DE/DX = 0.0 ! ! D57 D(5,6,15,17) 54.3758 -DE/DX = 0.0 ! ! D58 D(5,6,15,20) -61.3714 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -57.9282 -DE/DX = 0.0 ! ! D60 D(14,6,15,17) 177.637 -DE/DX = 0.0 ! ! D61 D(14,6,15,20) 61.8897 -DE/DX = 0.0 ! ! D62 D(6,15,17,3) 0.0007 -DE/DX = 0.0 ! ! D63 D(6,15,17,18) 122.2809 -DE/DX = 0.0 ! ! D64 D(6,15,17,19) -120.6702 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -122.28 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 117.049 -DE/DX = 0.0 ! ! D68 D(20,15,17,3) 120.6811 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0388 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0101 -DE/DX = 0.0 ! ! D71 D(6,15,20,21) -60.0339 -DE/DX = 0.0 ! ! D72 D(6,15,20,23) 119.6953 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 60.5748 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) -119.696 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -178.9632 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 0.7661 -DE/DX = 0.0 ! ! D77 D(3,17,19,22) 60.013 -DE/DX = 0.0 ! ! D78 D(3,17,19,23) -119.7103 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 178.9398 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -0.7835 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) -60.591 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 119.6857 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 1.336 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -178.4104 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -1.329 -DE/DX = 0.0 ! ! 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GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 46 minutes 33.2 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Oct 21 14:18:39 2015.