Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74584/Gau-25490.inp -scrdir=/home/scan-user-1/run/74584/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25491. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4024470.cx1b/rwf -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------- Cyclohexa-1,3-diene with maleic anhydride endo product optimisation ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.56435 -0.00152 0.37461 C 0.98253 -0.17617 0.60896 C -0.2638 2.42765 0.19296 C -1.09276 1.31278 0.17884 C 1.72394 0.78302 -0.25444 C 1.14501 2.20226 -0.44357 H -0.63218 3.4452 -0.09956 H 1.49474 -1.17331 0.60779 C 0.40157 2.25802 1.92811 H 1.17889 3.02765 2.16776 H -0.4673 2.43343 2.61243 C 0.96348 0.85809 2.1375 H 2.02662 0.91494 2.48463 H 0.38018 0.32041 2.92786 C 2.1648 0.05924 -1.53815 C 0.99297 2.09787 -1.93219 O 3.54122 -0.32699 -1.57254 O 1.56638 3.26397 -2.52911 O 1.34578 0.74098 -2.89951 H 2.74345 0.85408 0.06249 H 1.90215 2.92616 -0.22538 H -1.20389 -0.78985 0.79829 H -2.0705 1.1934 0.66851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5743 estimate D2E/DX2 ! ! R2 R(1,4) 1.43 estimate D2E/DX2 ! ! R3 R(1,22) 1.1 estimate D2E/DX2 ! ! R4 R(2,5) 1.4884 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(2,12) 1.8457 estimate D2E/DX2 ! ! R7 R(3,4) 1.3894 estimate D2E/DX2 ! ! R8 R(3,6) 1.5623 estimate D2E/DX2 ! ! R9 R(3,7) 1.121 estimate D2E/DX2 ! ! R10 R(3,9) 1.8661 estimate D2E/DX2 ! ! R11 R(4,23) 1.1 estimate D2E/DX2 ! ! R12 R(5,6) 1.5444 estimate D2E/DX2 ! ! R13 R(5,15) 1.5382 estimate D2E/DX2 ! ! R14 R(5,20) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.5 estimate D2E/DX2 ! ! R16 R(6,21) 1.07 estimate D2E/DX2 ! ! R17 R(9,10) 1.1198 estimate D2E/DX2 ! ! R18 R(9,11) 1.1198 estimate D2E/DX2 ! ! R19 R(9,12) 1.523 estimate D2E/DX2 ! ! R20 R(12,13) 1.1198 estimate D2E/DX2 ! ! R21 R(12,14) 1.1198 estimate D2E/DX2 ! ! R22 R(15,17) 1.43 estimate D2E/DX2 ! ! R23 R(15,19) 1.7288 estimate D2E/DX2 ! ! R24 R(16,18) 1.43 estimate D2E/DX2 ! ! R25 R(16,19) 1.7033 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.0411 estimate D2E/DX2 ! ! A2 A(2,1,22) 115.7499 estimate D2E/DX2 ! ! A3 A(4,1,22) 119.7737 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.3675 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.1962 estimate D2E/DX2 ! ! A6 A(1,2,12) 92.922 estimate D2E/DX2 ! ! A7 A(5,2,8) 110.184 estimate D2E/DX2 ! ! A8 A(5,2,12) 97.1481 estimate D2E/DX2 ! ! A9 A(8,2,12) 120.2671 estimate D2E/DX2 ! ! A10 A(4,3,6) 114.7163 estimate D2E/DX2 ! ! A11 A(4,3,7) 121.9824 estimate D2E/DX2 ! ! A12 A(4,3,9) 98.5836 estimate D2E/DX2 ! ! A13 A(6,3,7) 108.7213 estimate D2E/DX2 ! ! A14 A(6,3,9) 92.5334 estimate D2E/DX2 ! ! A15 A(7,3,9) 116.2518 estimate D2E/DX2 ! ! A16 A(1,4,3) 121.0405 estimate D2E/DX2 ! ! A17 A(1,4,23) 99.6576 estimate D2E/DX2 ! ! A18 A(3,4,23) 127.7987 estimate D2E/DX2 ! ! A19 A(2,5,6) 118.4599 estimate D2E/DX2 ! ! A20 A(2,5,15) 108.8841 estimate D2E/DX2 ! ! A21 A(2,5,20) 110.2192 estimate D2E/DX2 ! ! A22 A(6,5,15) 115.9531 estimate D2E/DX2 ! ! A23 A(6,5,20) 109.4151 estimate D2E/DX2 ! ! A24 A(15,5,20) 90.3068 estimate D2E/DX2 ! ! A25 A(3,6,5) 114.8799 estimate D2E/DX2 ! ! A26 A(3,6,16) 108.8434 estimate D2E/DX2 ! ! A27 A(3,6,21) 117.2196 estimate D2E/DX2 ! ! A28 A(5,6,16) 95.4846 estimate D2E/DX2 ! ! A29 A(5,6,21) 109.3596 estimate D2E/DX2 ! ! A30 A(16,6,21) 108.734 estimate D2E/DX2 ! ! A31 A(3,9,10) 112.5835 estimate D2E/DX2 ! ! A32 A(3,9,11) 106.1009 estimate D2E/DX2 ! ! A33 A(3,9,12) 110.0576 estimate D2E/DX2 ! ! A34 A(10,9,11) 107.4666 estimate D2E/DX2 ! ! A35 A(10,9,12) 110.2564 estimate D2E/DX2 ! ! A36 A(11,9,12) 110.2576 estimate D2E/DX2 ! ! A37 A(2,12,9) 113.8938 estimate D2E/DX2 ! ! A38 A(2,12,13) 105.9837 estimate D2E/DX2 ! ! A39 A(2,12,14) 108.7134 estimate D2E/DX2 ! ! A40 A(9,12,13) 110.2578 estimate D2E/DX2 ! ! A41 A(9,12,14) 110.2562 estimate D2E/DX2 ! ! A42 A(13,12,14) 107.4643 estimate D2E/DX2 ! ! A43 A(5,15,17) 115.0256 estimate D2E/DX2 ! ! A44 A(5,15,19) 109.6232 estimate D2E/DX2 ! ! A45 A(17,15,19) 122.9265 estimate D2E/DX2 ! ! A46 A(6,16,18) 108.4737 estimate D2E/DX2 ! ! A47 A(6,16,19) 126.7289 estimate D2E/DX2 ! ! A48 A(18,16,19) 109.2378 estimate D2E/DX2 ! ! A49 A(15,19,16) 87.9981 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -38.1469 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -169.9871 estimate D2E/DX2 ! ! D3 D(4,1,2,12) 60.4807 estimate D2E/DX2 ! ! D4 D(22,1,2,5) 167.901 estimate D2E/DX2 ! ! D5 D(22,1,2,8) 36.0609 estimate D2E/DX2 ! ! D6 D(22,1,2,12) -93.4713 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,23) -145.8957 estimate D2E/DX2 ! ! D9 D(22,1,4,3) 152.892 estimate D2E/DX2 ! ! D10 D(22,1,4,23) 6.9963 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 38.7812 estimate D2E/DX2 ! ! D12 D(1,2,5,15) -96.5781 estimate D2E/DX2 ! ! D13 D(1,2,5,20) 165.8357 estimate D2E/DX2 ! ! D14 D(8,2,5,6) 177.1591 estimate D2E/DX2 ! ! D15 D(8,2,5,15) 41.7998 estimate D2E/DX2 ! ! D16 D(8,2,5,20) -55.7864 estimate D2E/DX2 ! ! D17 D(12,2,5,6) -56.8739 estimate D2E/DX2 ! ! D18 D(12,2,5,15) 167.7668 estimate D2E/DX2 ! ! D19 D(12,2,5,20) 70.1806 estimate D2E/DX2 ! ! D20 D(1,2,12,9) -56.3747 estimate D2E/DX2 ! ! D21 D(1,2,12,13) -177.7622 estimate D2E/DX2 ! ! D22 D(1,2,12,14) 66.9837 estimate D2E/DX2 ! ! D23 D(5,2,12,9) 53.5668 estimate D2E/DX2 ! ! D24 D(5,2,12,13) -67.8208 estimate D2E/DX2 ! ! D25 D(5,2,12,14) 176.9251 estimate D2E/DX2 ! ! D26 D(8,2,12,9) 171.9788 estimate D2E/DX2 ! ! D27 D(8,2,12,13) 50.5913 estimate D2E/DX2 ! ! D28 D(8,2,12,14) -64.6628 estimate D2E/DX2 ! ! D29 D(6,3,4,1) 36.5014 estimate D2E/DX2 ! ! D30 D(6,3,4,23) 172.1113 estimate D2E/DX2 ! ! D31 D(7,3,4,1) 171.2494 estimate D2E/DX2 ! ! D32 D(7,3,4,23) -53.1407 estimate D2E/DX2 ! ! D33 D(9,3,4,1) -60.3151 estimate D2E/DX2 ! ! D34 D(9,3,4,23) 75.2949 estimate D2E/DX2 ! ! D35 D(4,3,6,5) -33.3453 estimate D2E/DX2 ! ! D36 D(4,3,6,16) 72.2946 estimate D2E/DX2 ! ! D37 D(4,3,6,21) -163.8456 estimate D2E/DX2 ! ! D38 D(7,3,6,5) -173.8465 estimate D2E/DX2 ! ! D39 D(7,3,6,16) -68.2067 estimate D2E/DX2 ! ! D40 D(7,3,6,21) 55.6531 estimate D2E/DX2 ! ! D41 D(9,3,6,5) 67.306 estimate D2E/DX2 ! ! D42 D(9,3,6,16) 172.9459 estimate D2E/DX2 ! ! D43 D(9,3,6,21) -63.1943 estimate D2E/DX2 ! ! D44 D(4,3,9,10) 175.796 estimate D2E/DX2 ! ! D45 D(4,3,9,11) -66.9198 estimate D2E/DX2 ! ! D46 D(4,3,9,12) 52.3574 estimate D2E/DX2 ! ! D47 D(6,3,9,10) 60.3313 estimate D2E/DX2 ! ! D48 D(6,3,9,11) 177.6156 estimate D2E/DX2 ! ! D49 D(6,3,9,12) -63.1072 estimate D2E/DX2 ! ! D50 D(7,3,9,10) -52.0053 estimate D2E/DX2 ! ! D51 D(7,3,9,11) 65.279 estimate D2E/DX2 ! ! D52 D(7,3,9,12) -175.4438 estimate D2E/DX2 ! ! D53 D(2,5,6,3) -6.0775 estimate D2E/DX2 ! ! D54 D(2,5,6,16) -119.7927 estimate D2E/DX2 ! ! D55 D(2,5,6,21) 128.1381 estimate D2E/DX2 ! ! D56 D(15,5,6,3) 126.2417 estimate D2E/DX2 ! ! D57 D(15,5,6,16) 12.5265 estimate D2E/DX2 ! ! D58 D(15,5,6,21) -99.5427 estimate D2E/DX2 ! ! D59 D(20,5,6,3) -133.5131 estimate D2E/DX2 ! ! D60 D(20,5,6,16) 112.7717 estimate D2E/DX2 ! ! D61 D(20,5,6,21) 0.7025 estimate D2E/DX2 ! ! D62 D(2,5,15,17) -102.2871 estimate D2E/DX2 ! ! D63 D(2,5,15,19) 114.2645 estimate D2E/DX2 ! ! D64 D(6,5,15,17) 121.1082 estimate D2E/DX2 ! ! D65 D(6,5,15,19) -22.3401 estimate D2E/DX2 ! ! D66 D(20,5,15,17) 9.2504 estimate D2E/DX2 ! ! D67 D(20,5,15,19) -134.198 estimate D2E/DX2 ! ! D68 D(3,6,16,18) 110.3176 estimate D2E/DX2 ! ! D69 D(3,6,16,19) -116.6258 estimate D2E/DX2 ! ! D70 D(5,6,16,18) -131.0391 estimate D2E/DX2 ! ! D71 D(5,6,16,19) 2.0175 estimate D2E/DX2 ! ! D72 D(21,6,16,18) -18.4442 estimate D2E/DX2 ! ! D73 D(21,6,16,19) 114.6125 estimate D2E/DX2 ! ! D74 D(3,9,12,2) 5.8529 estimate D2E/DX2 ! ! D75 D(3,9,12,13) 124.8351 estimate D2E/DX2 ! ! D76 D(3,9,12,14) -116.6628 estimate D2E/DX2 ! ! D77 D(10,9,12,2) -118.9334 estimate D2E/DX2 ! ! D78 D(10,9,12,13) 0.0487 estimate D2E/DX2 ! ! D79 D(10,9,12,14) 118.5509 estimate D2E/DX2 ! ! D80 D(11,9,12,2) 122.5616 estimate D2E/DX2 ! ! D81 D(11,9,12,13) -118.4563 estimate D2E/DX2 ! ! D82 D(11,9,12,14) 0.0458 estimate D2E/DX2 ! ! D83 D(5,15,19,16) 17.7778 estimate D2E/DX2 ! ! D84 D(17,15,19,16) -122.2132 estimate D2E/DX2 ! ! D85 D(6,16,19,15) -12.775 estimate D2E/DX2 ! ! D86 D(18,16,19,15) 120.001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564354 -0.001515 0.374607 2 6 0 0.982527 -0.176168 0.608959 3 6 0 -0.263801 2.427650 0.192965 4 6 0 -1.092761 1.312775 0.178837 5 6 0 1.723938 0.783018 -0.254442 6 6 0 1.145013 2.202255 -0.443569 7 1 0 -0.632175 3.445202 -0.099557 8 1 0 1.494741 -1.173313 0.607792 9 6 0 0.401567 2.258017 1.928107 10 1 0 1.178894 3.027652 2.167764 11 1 0 -0.467298 2.433426 2.612427 12 6 0 0.963477 0.858093 2.137503 13 1 0 2.026624 0.914940 2.484625 14 1 0 0.380184 0.320413 2.927862 15 6 0 2.164800 0.059242 -1.538147 16 6 0 0.992972 2.097873 -1.932188 17 8 0 3.541224 -0.326989 -1.572537 18 8 0 1.566382 3.263971 -2.529109 19 8 0 1.345778 0.740977 -2.899506 20 1 0 2.743450 0.854079 0.062489 21 1 0 1.902150 2.926158 -0.225376 22 1 0 -1.203894 -0.789854 0.798294 23 1 0 -2.070499 1.193400 0.668509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574250 0.000000 3 C 2.454418 2.916547 0.000000 4 C 1.430000 2.590130 1.389360 0.000000 5 C 2.499495 1.488351 2.618414 2.898649 0.000000 6 C 2.906536 2.605976 1.562285 2.487207 1.544395 7 H 3.479841 4.027850 1.121018 2.199292 3.558438 8 H 2.380621 1.121010 4.028832 3.613835 2.150166 9 C 2.907207 2.828943 1.866067 2.487256 2.947508 10 H 3.928127 3.568318 2.518175 3.472327 3.347019 11 H 3.308504 3.595255 2.428012 2.751258 3.967909 12 C 2.486161 1.845672 2.784052 2.875973 2.511044 13 H 3.464856 2.408065 3.575757 3.899422 2.758896 14 H 2.741332 2.446777 3.512097 3.272841 3.485217 15 C 3.333257 2.462367 3.808438 3.889869 1.538216 16 C 3.486258 3.410103 2.490884 3.069704 2.253439 17 O 4.555554 3.365799 5.018290 5.218232 2.504399 18 O 4.861585 4.692858 3.385069 4.267456 3.369579 19 O 3.862605 3.644507 3.872852 3.968579 2.672290 20 H 3.430893 2.112082 3.396573 3.865289 1.070000 21 H 3.874906 3.341594 2.261606 3.425768 2.150733 22 H 1.100000 2.278792 3.406249 2.194796 3.486313 23 H 1.944910 3.346674 2.239123 1.100000 3.926577 6 7 8 9 10 6 C 0.000000 7 H 2.195827 0.000000 8 H 3.552764 5.133692 0.000000 9 C 2.486094 2.566992 3.835660 0.000000 10 H 2.738884 2.931734 4.492370 1.119826 0.000000 11 H 3.462961 2.899264 4.569106 1.119817 1.805762 12 C 2.915761 3.774079 2.597859 1.522950 2.180437 13 H 3.317942 4.488812 2.857657 2.180454 2.298391 14 H 3.936095 4.467040 2.975934 2.180431 2.923154 15 C 2.613536 4.621399 2.563830 4.467495 4.849458 16 C 1.500000 2.795520 4.171802 3.908616 4.208167 17 O 3.662441 5.815183 3.107763 5.366023 5.551943 18 O 2.377871 3.281649 5.434591 4.715454 4.718752 19 O 2.864833 4.366330 3.998479 5.147697 5.561830 20 H 2.151436 4.258524 2.442734 3.306961 3.406529 21 H 1.070000 2.589989 4.203072 2.708441 2.502104 22 H 4.001538 4.366772 2.732391 3.625397 4.703879 23 H 3.548806 2.780164 4.279714 2.971718 4.021293 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 C 5.458201 3.948638 4.115095 4.816462 0.000000 16 C 4.785239 4.254446 4.687857 5.211042 2.384211 17 O 6.418883 4.670503 4.505215 5.537589 1.430000 18 O 5.591159 5.284791 5.555835 6.312697 3.407403 19 O 6.044256 5.052854 5.429795 5.921779 1.728831 20 H 4.393794 2.733863 2.526715 3.752358 1.878467 21 H 3.729638 3.277377 3.377069 4.364539 3.164105 22 H 3.771364 3.034256 4.023218 2.876987 4.186648 23 H 2.808333 3.387534 4.490238 3.445669 4.908503 16 17 18 19 20 16 C 0.000000 17 O 3.535943 0.000000 18 O 1.430000 4.208328 0.000000 19 O 1.703332 2.778737 2.559562 0.000000 20 H 2.930859 2.169026 3.729538 3.277147 0.000000 21 H 2.103775 3.883860 2.352455 3.497933 2.254809 22 H 4.541004 5.324587 5.931234 4.745313 4.338831 23 H 4.119047 6.230995 5.266776 4.960480 4.863795 21 22 23 21 H 0.000000 22 H 4.950167 0.000000 23 H 4.425316 2.168213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393176 -0.578854 1.507181 2 6 0 0.809053 -1.462260 0.342425 3 6 0 1.207089 1.415883 0.089238 4 6 0 1.555733 0.826403 1.298073 5 6 0 -0.260697 -0.704844 -0.362660 6 6 0 -0.061751 0.809524 -0.591281 7 1 0 1.190826 2.528609 -0.045886 8 1 0 0.500575 -2.531373 0.478450 9 6 0 2.361546 0.465635 -1.027213 10 1 0 2.216188 0.715600 -2.109063 11 1 0 3.397690 0.783180 -0.745148 12 6 0 2.189615 -1.031047 -0.804139 13 1 0 1.957590 -1.543267 -1.772541 14 1 0 3.137971 -1.475410 -0.407703 15 6 0 -1.626442 -1.126097 0.206017 16 6 0 -1.275241 1.231991 0.182647 17 8 0 -2.367408 -2.036001 -0.611261 18 8 0 -2.020191 2.157978 -0.612649 19 8 0 -2.355411 0.214396 1.018754 20 1 0 -0.496129 -1.177166 -1.293457 21 1 0 -0.217777 1.035635 -1.625413 22 1 0 2.040802 -1.102715 2.225618 23 1 0 2.463847 0.997915 1.894656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161761 0.7596177 0.6099661 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.9360084978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.315087200237 A.U. after 20 cycles Convg = 0.6118D-08 -V/T = 1.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.51491 -1.33617 -1.30908 -1.23454 -1.20889 Alpha occ. eigenvalues -- -1.18315 -1.15401 -0.96218 -0.91697 -0.83899 Alpha occ. eigenvalues -- -0.80966 -0.77101 -0.68348 -0.66001 -0.62338 Alpha occ. eigenvalues -- -0.60920 -0.58455 -0.57012 -0.55649 -0.55228 Alpha occ. eigenvalues -- -0.53125 -0.52520 -0.51607 -0.49805 -0.49327 Alpha occ. eigenvalues -- -0.47994 -0.46713 -0.45943 -0.44576 -0.43869 Alpha occ. eigenvalues -- -0.42746 -0.41756 -0.40642 -0.35689 Alpha virt. eigenvalues -- -0.06233 -0.03763 -0.01061 0.02035 0.02620 Alpha virt. eigenvalues -- 0.03970 0.06495 0.07269 0.08872 0.09292 Alpha virt. eigenvalues -- 0.10740 0.11129 0.11563 0.11896 0.12417 Alpha virt. eigenvalues -- 0.12698 0.13407 0.13698 0.14304 0.14571 Alpha virt. eigenvalues -- 0.14725 0.14799 0.15208 0.15414 0.16607 Alpha virt. eigenvalues -- 0.16959 0.17747 0.18164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079467 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.033441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128815 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.025309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848506 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843781 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.177785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901101 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.907391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167016 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.907356 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.905180 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.725199 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.782113 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.296456 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.316098 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.202153 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860438 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.832346 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859019 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.852633 Mulliken atomic charges: 1 1 C -0.160353 2 C -0.079467 3 C -0.033441 4 C -0.188043 5 C -0.128815 6 C -0.025309 7 H 0.151494 8 H 0.156219 9 C -0.177785 10 H 0.098899 11 H 0.092609 12 C -0.167016 13 H 0.092644 14 H 0.094820 15 C 0.274801 16 C 0.217887 17 O -0.296456 18 O -0.316098 19 O -0.202153 20 H 0.139562 21 H 0.167654 22 H 0.140981 23 H 0.147367 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019372 2 C 0.076752 3 C 0.118053 4 C -0.040676 5 C 0.010746 6 C 0.142344 9 C 0.013724 12 C 0.020448 15 C 0.274801 16 C 0.217887 17 O -0.296456 18 O -0.316098 19 O -0.202153 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3052 Y= -1.0553 Z= -0.5611 Tot= 7.4023 N-N= 4.569360084978D+02 E-N=-8.183386768190D+02 KE=-4.581878451812D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048287085 0.049482745 0.012772423 2 6 -0.086283027 0.072918516 0.036946183 3 6 0.099779819 0.030721480 0.046393625 4 6 0.002966149 -0.143074779 0.040965094 5 6 -0.002852911 -0.038577633 -0.015005528 6 6 -0.071042519 -0.083614141 -0.033287187 7 1 0.000048080 -0.009438078 0.013322559 8 1 -0.016828725 0.010219354 0.014163579 9 6 -0.014511863 -0.013359272 -0.025175946 10 1 -0.006492742 -0.001938960 -0.015174533 11 1 0.000842376 -0.000516136 -0.010814442 12 6 0.001944731 -0.015122504 -0.028724901 13 1 -0.003867130 -0.003544665 -0.008856749 14 1 0.000965267 -0.003226424 -0.012672024 15 6 0.183866283 0.028791134 -0.078790015 16 6 0.160385729 0.158912691 -0.183400401 17 8 -0.252995832 0.049265123 -0.019064741 18 8 -0.113790287 -0.202130561 0.072189322 19 8 0.030203915 0.044666574 0.176324125 20 1 0.040014152 0.016081472 0.037508526 21 1 0.015594409 0.029233563 0.012445418 22 1 0.003041630 -0.002493277 -0.013708506 23 1 -0.019274587 0.026743778 -0.018355880 ------------------------------------------------------------------- Cartesian Forces: Max 0.252995832 RMS 0.072648525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.256364765 RMS 0.035386547 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 --- 0.00363 0.00482 0.00615 0.01019 0.01585 Eigenvalues --- 0.01886 0.01936 0.02217 0.02590 0.02898 Eigenvalues --- 0.03331 0.03464 0.03623 0.04019 0.04047 Eigenvalues --- 0.04497 0.04847 0.04941 0.05201 0.05293 Eigenvalues --- 0.05879 0.06885 0.07287 0.07795 0.08147 Eigenvalues --- 0.08504 0.09295 0.09647 0.10226 0.11245 Eigenvalues --- 0.12369 0.12472 0.12633 0.14529 0.15344 Eigenvalues --- 0.16735 0.17250 0.18445 0.18782 0.19645 Eigenvalues --- 0.21112 0.22262 0.23893 0.24818 0.25659 Eigenvalues --- 0.28053 0.28127 0.31310 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31676 Eigenvalues --- 0.33682 0.33682 0.37161 0.37230 0.37230 Eigenvalues --- 0.40989 0.40989 0.44305 RFO step: Lambda=-3.19538604D-01 EMin= 3.62953713D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02807340 RMS(Int)= 0.00056231 Iteration 2 RMS(Cart)= 0.00082192 RMS(Int)= 0.00014285 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00014285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97490 -0.06460 0.00000 -0.05166 -0.05161 2.92329 R2 2.70231 -0.07229 0.00000 -0.04463 -0.04471 2.65759 R3 2.07870 -0.00526 0.00000 -0.00344 -0.00344 2.07525 R4 2.81258 0.00941 0.00000 0.00728 0.00730 2.81987 R5 2.11840 -0.01679 0.00000 -0.01138 -0.01138 2.10702 R6 3.48781 -0.06391 0.00000 -0.06134 -0.06134 3.42648 R7 2.62551 0.05031 0.00000 0.02787 0.02772 2.65323 R8 2.95229 -0.03136 0.00000 -0.02270 -0.02266 2.92963 R9 2.11842 -0.01206 0.00000 -0.00817 -0.00817 2.11025 R10 3.52636 -0.05904 0.00000 -0.05704 -0.05705 3.46930 R11 2.07870 0.00606 0.00000 0.00397 0.00397 2.08267 R12 2.91848 -0.02528 0.00000 -0.01826 -0.01850 2.89998 R13 2.90681 -0.01335 0.00000 -0.00956 -0.00959 2.89722 R14 2.02201 0.05030 0.00000 0.03124 0.03124 2.05325 R15 2.83459 0.02025 0.00000 0.01276 0.01262 2.84721 R16 2.02201 0.03335 0.00000 0.02071 0.02071 2.04272 R17 2.11617 -0.00909 0.00000 -0.00615 -0.00615 2.11002 R18 2.11615 -0.00734 0.00000 -0.00497 -0.00497 2.11118 R19 2.87796 -0.02056 0.00000 -0.01327 -0.01326 2.86470 R20 2.11616 -0.00660 0.00000 -0.00446 -0.00446 2.11170 R21 2.11615 -0.00790 0.00000 -0.00534 -0.00534 2.11081 R22 2.70231 -0.25636 0.00000 -0.15101 -0.15101 2.55129 R23 3.26702 -0.11602 0.00000 -0.10061 -0.10034 3.16668 R24 2.70231 -0.24059 0.00000 -0.14172 -0.14172 2.56059 R25 3.21883 -0.12519 0.00000 -0.10710 -0.10692 3.11191 A1 2.07766 0.00968 0.00000 0.00260 0.00270 2.08036 A2 2.02022 -0.00514 0.00000 -0.00113 -0.00119 2.01903 A3 2.09045 -0.00230 0.00000 0.00067 0.00065 2.09110 A4 1.90882 0.01223 0.00000 0.01258 0.01261 1.92143 A5 2.15018 -0.01275 0.00000 -0.01276 -0.01287 2.13731 A6 1.62179 0.00852 0.00000 0.00793 0.00797 1.62976 A7 1.92307 -0.00077 0.00000 -0.00033 -0.00023 1.92284 A8 1.69555 0.00447 0.00000 0.00412 0.00394 1.69949 A9 2.09906 -0.00661 0.00000 -0.00664 -0.00663 2.09243 A10 2.00218 0.00516 0.00000 0.00626 0.00627 2.00845 A11 2.12899 0.00375 0.00000 0.00022 0.00022 2.12921 A12 1.72061 -0.00827 0.00000 -0.00514 -0.00521 1.71539 A13 1.89754 -0.01004 0.00000 -0.00788 -0.00787 1.88967 A14 1.61501 0.01609 0.00000 0.01319 0.01317 1.62819 A15 2.02898 -0.00321 0.00000 -0.00295 -0.00292 2.02606 A16 2.11256 -0.01249 0.00000 -0.00905 -0.00914 2.10341 A17 1.73935 0.02456 0.00000 0.02315 0.02324 1.76260 A18 2.23051 -0.01113 0.00000 -0.01121 -0.01116 2.21934 A19 2.06751 -0.00596 0.00000 -0.00629 -0.00625 2.06127 A20 1.90039 0.02443 0.00000 0.02252 0.02243 1.92281 A21 1.92369 -0.00035 0.00000 -0.00098 -0.00129 1.92240 A22 2.02376 -0.02920 0.00000 -0.02883 -0.02894 1.99483 A23 1.90965 0.00068 0.00000 0.00093 0.00118 1.91083 A24 1.57615 0.01608 0.00000 0.01915 0.01919 1.59534 A25 2.00503 -0.01420 0.00000 -0.01213 -0.01210 1.99293 A26 1.89968 0.00831 0.00000 0.00809 0.00841 1.90809 A27 2.04587 -0.00415 0.00000 -0.00567 -0.00584 2.04003 A28 1.66652 0.01320 0.00000 0.01169 0.01132 1.67784 A29 1.90868 0.00680 0.00000 0.00604 0.00611 1.91480 A30 1.89777 -0.00634 0.00000 -0.00427 -0.00424 1.89352 A31 1.96495 -0.01160 0.00000 -0.01084 -0.01086 1.95409 A32 1.85181 -0.00004 0.00000 -0.00227 -0.00222 1.84959 A33 1.92087 -0.00124 0.00000 -0.00052 -0.00055 1.92032 A34 1.87565 0.00294 0.00000 0.00363 0.00358 1.87922 A35 1.92434 0.01063 0.00000 0.00895 0.00899 1.93332 A36 1.92436 -0.00100 0.00000 0.00079 0.00076 1.92512 A37 1.98782 -0.00513 0.00000 -0.00424 -0.00427 1.98355 A38 1.84977 0.00014 0.00000 -0.00172 -0.00167 1.84810 A39 1.89741 -0.00743 0.00000 -0.00706 -0.00709 1.89032 A40 1.92436 0.00480 0.00000 0.00528 0.00525 1.92961 A41 1.92433 0.00576 0.00000 0.00504 0.00505 1.92938 A42 1.87561 0.00188 0.00000 0.00271 0.00267 1.87828 A43 2.00758 0.04228 0.00000 0.03580 0.03593 2.04350 A44 1.91328 0.00328 0.00000 0.00550 0.00545 1.91873 A45 2.14547 -0.02709 0.00000 -0.02096 -0.02156 2.12391 A46 1.89322 0.05606 0.00000 0.04770 0.04783 1.94106 A47 2.21184 -0.03277 0.00000 -0.02515 -0.02524 2.18660 A48 1.90656 -0.01347 0.00000 -0.00843 -0.00837 1.89819 A49 1.53586 0.04224 0.00000 0.03368 0.03420 1.57006 D1 -0.66579 -0.00399 0.00000 -0.00489 -0.00480 -0.67059 D2 -2.96683 -0.00386 0.00000 -0.00587 -0.00576 -2.97259 D3 1.05559 0.00514 0.00000 0.00371 0.00378 1.05937 D4 2.93043 -0.00828 0.00000 -0.00984 -0.00982 2.92060 D5 0.62938 -0.00814 0.00000 -0.01083 -0.01079 0.61860 D6 -1.63138 0.00086 0.00000 -0.00125 -0.00125 -1.63263 D7 0.00000 0.00106 0.00000 0.00136 0.00136 0.00136 D8 -2.54636 0.00198 0.00000 0.00018 0.00013 -2.54623 D9 2.66847 0.00495 0.00000 0.00608 0.00614 2.67461 D10 0.12211 0.00588 0.00000 0.00490 0.00491 0.12702 D11 0.67686 0.00393 0.00000 0.00331 0.00329 0.68015 D12 -1.68561 0.02770 0.00000 0.02900 0.02926 -1.65634 D13 2.89438 -0.00062 0.00000 -0.00177 -0.00166 2.89272 D14 3.09201 -0.00334 0.00000 -0.00321 -0.00329 3.08872 D15 0.72954 0.02044 0.00000 0.02247 0.02268 0.75223 D16 -0.97366 -0.00788 0.00000 -0.00829 -0.00823 -0.98189 D17 -0.99264 -0.00880 0.00000 -0.00872 -0.00884 -1.00148 D18 2.92808 0.01497 0.00000 0.01697 0.01713 2.94521 D19 1.22488 -0.01335 0.00000 -0.01380 -0.01379 1.21110 D20 -0.98392 -0.00725 0.00000 -0.00715 -0.00723 -0.99116 D21 -3.10254 -0.01024 0.00000 -0.00999 -0.01005 -3.11259 D22 1.16909 -0.00894 0.00000 -0.00888 -0.00895 1.16014 D23 0.93492 0.00688 0.00000 0.00721 0.00721 0.94212 D24 -1.18370 0.00389 0.00000 0.00437 0.00439 -1.17931 D25 3.08793 0.00518 0.00000 0.00548 0.00549 3.09342 D26 3.00160 0.00615 0.00000 0.00677 0.00675 3.00834 D27 0.88299 0.00316 0.00000 0.00393 0.00393 0.88691 D28 -1.12858 0.00446 0.00000 0.00503 0.00503 -1.12355 D29 0.63707 0.01159 0.00000 0.01077 0.01069 0.64776 D30 3.00391 0.02280 0.00000 0.02484 0.02479 3.02870 D31 2.98887 0.00586 0.00000 0.00576 0.00571 2.99457 D32 -0.92748 0.01707 0.00000 0.01984 0.01982 -0.90766 D33 -1.05270 -0.00352 0.00000 -0.00283 -0.00286 -1.05556 D34 1.31414 0.00769 0.00000 0.01124 0.01124 1.32539 D35 -0.58198 -0.00517 0.00000 -0.00777 -0.00762 -0.58960 D36 1.26178 0.00865 0.00000 0.00509 0.00490 1.26668 D37 -2.85965 0.00397 0.00000 0.00189 0.00184 -2.85780 D38 -3.03419 -0.00522 0.00000 -0.00600 -0.00585 -3.04005 D39 -1.19043 0.00860 0.00000 0.00687 0.00667 -1.18377 D40 0.97133 0.00392 0.00000 0.00366 0.00361 0.97494 D41 1.17471 -0.00599 0.00000 -0.00636 -0.00619 1.16852 D42 3.01848 0.00783 0.00000 0.00651 0.00633 3.02480 D43 -1.10295 0.00315 0.00000 0.00330 0.00327 -1.09968 D44 3.06822 0.00286 0.00000 0.00397 0.00393 3.07215 D45 -1.16797 0.00014 0.00000 0.00112 0.00110 -1.16687 D46 0.91381 -0.00174 0.00000 0.00047 0.00042 0.91423 D47 1.05298 -0.00442 0.00000 -0.00427 -0.00428 1.04870 D48 3.09998 -0.00715 0.00000 -0.00712 -0.00712 3.09286 D49 -1.10143 -0.00903 0.00000 -0.00777 -0.00779 -1.10922 D50 -0.90766 -0.00102 0.00000 -0.00179 -0.00181 -0.90947 D51 1.13933 -0.00375 0.00000 -0.00464 -0.00464 1.13469 D52 -3.06207 -0.00563 0.00000 -0.00529 -0.00532 -3.06739 D53 -0.10607 0.00947 0.00000 0.00990 0.00984 -0.09624 D54 -2.09078 -0.00290 0.00000 -0.00203 -0.00214 -2.09292 D55 2.23643 -0.00320 0.00000 -0.00376 -0.00387 2.23256 D56 2.20333 0.00782 0.00000 0.00520 0.00531 2.20864 D57 0.21863 -0.00456 0.00000 -0.00673 -0.00667 0.21196 D58 -1.73735 -0.00485 0.00000 -0.00846 -0.00840 -1.74575 D59 -2.33024 0.01444 0.00000 0.01581 0.01589 -2.31436 D60 1.96824 0.00206 0.00000 0.00388 0.00391 1.97215 D61 0.01226 0.00177 0.00000 0.00215 0.00218 0.01444 D62 -1.78525 -0.00242 0.00000 0.00111 0.00121 -1.78403 D63 1.99429 -0.01376 0.00000 -0.01521 -0.01545 1.97884 D64 2.11374 0.00997 0.00000 0.01565 0.01601 2.12975 D65 -0.38991 -0.00137 0.00000 -0.00066 -0.00065 -0.39056 D66 0.16145 0.00659 0.00000 0.01032 0.01082 0.17227 D67 -2.34220 -0.00475 0.00000 -0.00600 -0.00584 -2.34804 D68 1.92541 -0.00308 0.00000 -0.00734 -0.00738 1.91802 D69 -2.03550 0.01094 0.00000 0.01289 0.01267 -2.02283 D70 -2.28706 -0.01038 0.00000 -0.01310 -0.01307 -2.30014 D71 0.03521 0.00364 0.00000 0.00713 0.00698 0.04219 D72 -0.32191 0.00081 0.00000 -0.00284 -0.00289 -0.32480 D73 2.00037 0.01483 0.00000 0.01740 0.01717 2.01753 D74 0.10215 -0.00736 0.00000 -0.00542 -0.00550 0.09666 D75 2.17878 -0.00720 0.00000 -0.00671 -0.00676 2.17202 D76 -2.03615 0.00168 0.00000 0.00304 0.00302 -2.03313 D77 -2.07578 0.00086 0.00000 0.00249 0.00247 -2.07331 D78 0.00085 0.00102 0.00000 0.00121 0.00120 0.00205 D79 2.06910 0.00990 0.00000 0.01096 0.01098 2.08008 D80 2.13910 -0.00874 0.00000 -0.00803 -0.00808 2.13102 D81 -2.06745 -0.00858 0.00000 -0.00931 -0.00935 -2.07680 D82 0.00080 0.00030 0.00000 0.00044 0.00043 0.00123 D83 0.31028 0.01517 0.00000 0.01476 0.01504 0.32532 D84 -2.13302 -0.02897 0.00000 -0.02913 -0.02836 -2.16138 D85 -0.22297 -0.00995 0.00000 -0.01232 -0.01234 -0.23531 D86 2.09441 0.02953 0.00000 0.02852 0.02839 2.12280 Item Value Threshold Converged? Maximum Force 0.256365 0.000450 NO RMS Force 0.035387 0.000300 NO Maximum Displacement 0.172319 0.001800 NO RMS Displacement 0.028058 0.001200 NO Predicted change in Energy=-1.235677D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547847 0.001764 0.384988 2 6 0 0.971936 -0.160645 0.623539 3 6 0 -0.237952 2.414842 0.196820 4 6 0 -1.076937 1.289128 0.183626 5 6 0 1.730903 0.790010 -0.240709 6 6 0 1.159434 2.200320 -0.439348 7 1 0 -0.603629 3.428755 -0.095184 8 1 0 1.473258 -1.156537 0.632154 9 6 0 0.399903 2.249315 1.910350 10 1 0 1.170938 3.021980 2.145365 11 1 0 -0.474545 2.427406 2.582462 12 6 0 0.953392 0.854577 2.125779 13 1 0 2.013622 0.902829 2.475507 14 1 0 0.364094 0.315234 2.906493 15 6 0 2.162680 0.095900 -1.537744 16 6 0 1.016734 2.106808 -1.936335 17 8 0 3.450037 -0.301832 -1.622929 18 8 0 1.536152 3.198889 -2.547563 19 8 0 1.363468 0.777020 -2.843662 20 1 0 2.761508 0.860734 0.096048 21 1 0 1.917963 2.936313 -0.212578 22 1 0 -1.182747 -0.789934 0.804644 23 1 0 -2.063424 1.188427 0.664587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546940 0.000000 3 C 2.440162 2.877334 0.000000 4 C 1.406339 2.548184 1.404031 0.000000 5 C 2.491090 1.492213 2.589961 2.883252 0.000000 6 C 2.903100 2.595966 1.550296 2.493937 1.534603 7 H 3.460917 3.985318 1.116694 2.209018 3.526215 8 H 2.342567 1.114989 3.984031 3.561734 2.148795 9 C 2.876881 2.791239 1.835877 2.466697 2.920306 10 H 3.895492 3.533364 2.480003 3.450237 3.314905 11 H 3.273836 3.553547 2.397378 2.722676 3.938954 12 C 2.451808 1.813215 2.752201 2.843067 2.491778 13 H 3.426852 2.376105 3.542342 3.866975 2.733219 14 H 2.699608 2.409940 3.480394 3.230951 3.463878 15 C 3.324563 2.480893 3.761547 3.857722 1.533140 16 C 3.502523 3.419986 2.493887 3.089708 2.262552 17 O 4.484080 3.347765 4.928799 5.127210 2.461315 18 O 4.812954 4.654105 3.360627 4.234952 3.340988 19 O 3.831231 3.613031 3.806774 3.922027 2.628791 20 H 3.431202 2.126976 3.379669 3.863269 1.086533 21 H 3.879289 3.344429 2.255550 3.440875 2.154622 22 H 1.098177 2.251990 3.395980 2.172408 3.475390 23 H 1.945075 3.321911 2.248388 1.102099 3.921124 6 7 8 9 10 6 C 0.000000 7 H 2.176211 0.000000 8 H 3.537668 5.085999 0.000000 9 C 2.469892 2.533836 3.792850 0.000000 10 H 2.712194 2.886973 4.454348 1.116574 0.000000 11 H 3.442788 2.861669 4.521315 1.117189 1.803382 12 C 2.904024 3.739436 2.558468 1.515933 2.178381 13 H 3.302953 4.454072 2.816191 2.176354 2.304324 14 H 3.921832 4.431768 2.927280 2.175834 2.925198 15 C 2.577122 4.565235 2.598530 4.431019 4.807368 16 C 1.506678 2.786209 4.177915 3.898433 4.185881 17 O 3.592838 5.716948 3.118265 5.319372 5.517432 18 O 2.362970 3.262770 5.392986 4.697419 4.710441 19 O 2.801452 4.295963 3.978944 5.069195 5.474240 20 H 2.155871 4.237387 2.452831 3.285883 3.376477 21 H 1.080961 2.571908 4.202708 2.698758 2.474930 22 H 3.996867 4.352287 2.686729 3.600611 4.676329 23 H 3.553789 2.779806 4.243587 2.957261 4.001965 11 12 13 14 15 11 H 0.000000 12 C 2.172868 0.000000 13 H 2.920060 1.117464 0.000000 14 H 2.295557 1.116994 1.803318 0.000000 15 C 5.419130 3.931841 4.096283 4.799401 0.000000 16 C 4.769301 4.251220 4.680567 5.204677 2.348578 17 O 6.366820 4.650089 4.506847 5.515385 1.350087 18 O 5.563744 5.260755 5.543564 6.279802 3.322772 19 O 5.961953 4.986935 5.360232 5.854594 1.675734 20 H 4.371356 2.718296 2.494581 3.734135 1.900747 21 H 3.714207 3.275963 3.371944 4.360409 3.143866 22 H 3.743456 3.002150 3.984219 2.834058 4.178919 23 H 2.781699 3.368638 4.470269 3.417814 4.889154 16 17 18 19 20 16 C 0.000000 17 O 3.438129 0.000000 18 O 1.355004 4.095479 0.000000 19 O 1.646754 2.647240 2.446005 0.000000 20 H 2.954237 2.186438 3.735926 3.256288 0.000000 21 H 2.114623 3.849924 2.380521 3.448566 2.261602 22 H 4.554316 5.253002 5.877109 4.716851 4.334046 23 H 4.134682 6.152386 5.226549 4.921448 4.869352 21 22 23 21 H 0.000000 22 H 4.953186 0.000000 23 H 4.435760 2.170051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399195 -0.578292 1.484054 2 6 0 0.849401 -1.440002 0.322931 3 6 0 1.171489 1.409515 0.087214 4 6 0 1.533161 0.810055 1.304236 5 6 0 -0.241314 -0.708959 -0.386023 6 6 0 -0.079513 0.802280 -0.598116 7 1 0 1.135902 2.518536 -0.038537 8 1 0 0.572473 -2.512246 0.452562 9 6 0 2.338548 0.509970 -1.007883 10 1 0 2.190122 0.773627 -2.082682 11 1 0 3.361014 0.850370 -0.713261 12 6 0 2.200788 -0.984897 -0.797061 13 1 0 1.982413 -1.499196 -1.764808 14 1 0 3.150251 -1.413005 -0.393429 15 6 0 -1.606838 -1.124791 0.173396 16 6 0 -1.312710 1.205290 0.167969 17 8 0 -2.331636 -1.996814 -0.559393 18 8 0 -2.060071 2.089585 -0.535955 19 8 0 -2.321123 0.171476 0.959255 20 1 0 -0.455489 -1.187567 -1.337662 21 1 0 -0.230270 1.042217 -1.641274 22 1 0 2.048287 -1.101355 2.198951 23 1 0 2.434692 1.013630 1.904586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2653235 0.7711922 0.6209967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6833197823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.186922280530 A.U. after 15 cycles Convg = 0.5193D-08 -V/T = 1.0040 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 0.040414235 0.032810877 0.011191417 2 6 -0.070943587 0.073118475 0.036738902 3 6 0.088072891 0.023097602 0.051350955 4 6 0.000111825 -0.112574726 0.037037835 5 6 0.006675832 -0.037792290 -0.009753503 6 6 -0.063260477 -0.074371821 -0.033491792 7 1 -0.002604211 -0.007213011 0.012436803 8 1 -0.013608602 0.006816105 0.013368994 9 6 -0.017832722 -0.007815943 -0.029057069 10 1 -0.004509724 -0.000922390 -0.013196720 11 1 -0.000195919 0.000086732 -0.008307039 12 6 0.005251886 -0.020923041 -0.029031594 13 1 -0.002144187 -0.002742856 -0.006935632 14 1 0.000135498 -0.003357950 -0.009785572 15 6 0.142299657 0.031909980 -0.081979613 16 6 0.140896537 0.120491728 -0.163686622 17 8 -0.204537629 0.039321364 -0.013653658 18 8 -0.093548382 -0.158471760 0.058256456 19 8 0.027505975 0.039921880 0.167628796 20 1 0.027812271 0.013381173 0.033098883 21 1 0.010198448 0.023537258 0.010062609 22 1 0.001319158 -0.004776150 -0.012846895 23 1 -0.017508770 0.026468763 -0.019445943 ------------------------------------------------------------------- Cartesian Forces: Max 0.204537629 RMS 0.061403431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.205756519 RMS 0.029705299 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-01 DEPred=-1.24D-01 R= 1.04D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4266D-01 Trust test= 1.04D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05022190 RMS(Int)= 0.01180957 Iteration 2 RMS(Cart)= 0.01199986 RMS(Int)= 0.00088733 Iteration 3 RMS(Cart)= 0.00007713 RMS(Int)= 0.00088444 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00088444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92329 -0.04980 -0.10322 0.00000 -0.10287 2.82043 R2 2.65759 -0.05201 -0.08943 0.00000 -0.08999 2.56761 R3 2.07525 -0.00223 -0.00689 0.00000 -0.00689 2.06837 R4 2.81987 0.00824 0.01459 0.00000 0.01470 2.83458 R5 2.10702 -0.01210 -0.02276 0.00000 -0.02276 2.08426 R6 3.42648 -0.05945 -0.12267 0.00000 -0.12260 3.30388 R7 2.65323 0.03966 0.05545 0.00000 0.05455 2.70778 R8 2.92963 -0.02270 -0.04531 0.00000 -0.04503 2.88461 R9 2.11025 -0.00895 -0.01634 0.00000 -0.01634 2.09390 R10 3.46930 -0.05639 -0.11410 0.00000 -0.11415 3.35515 R11 2.08267 0.00477 0.00793 0.00000 0.00793 2.09060 R12 2.89998 -0.01867 -0.03701 0.00000 -0.03868 2.86130 R13 2.89722 -0.00830 -0.01918 0.00000 -0.01924 2.87797 R14 2.05325 0.03751 0.06248 0.00000 0.06248 2.11573 R15 2.84721 0.01963 0.02524 0.00000 0.02428 2.87149 R16 2.04272 0.02529 0.04143 0.00000 0.04143 2.08415 R17 2.11002 -0.00653 -0.01229 0.00000 -0.01229 2.09773 R18 2.11118 -0.00483 -0.00993 0.00000 -0.00993 2.10125 R19 2.86470 -0.01127 -0.02652 0.00000 -0.02642 2.83827 R20 2.11170 -0.00432 -0.00892 0.00000 -0.00892 2.10278 R21 2.11081 -0.00529 -0.01068 0.00000 -0.01068 2.10013 R22 2.55129 -0.20576 -0.30203 0.00000 -0.30203 2.24927 R23 3.16668 -0.11004 -0.20068 0.00000 -0.19881 2.96787 R24 2.56059 -0.18986 -0.28344 0.00000 -0.28344 2.27714 R25 3.11191 -0.11593 -0.21383 0.00000 -0.21259 2.89932 A1 2.08036 0.00576 0.00540 0.00000 0.00603 2.08639 A2 2.01903 -0.00316 -0.00238 0.00000 -0.00274 2.01629 A3 2.09110 -0.00076 0.00130 0.00000 0.00117 2.09226 A4 1.92143 0.01133 0.02521 0.00000 0.02536 1.94679 A5 2.13731 -0.01188 -0.02574 0.00000 -0.02641 2.11090 A6 1.62976 0.00811 0.01593 0.00000 0.01617 1.64593 A7 1.92284 -0.00105 -0.00046 0.00000 0.00014 1.92298 A8 1.69949 0.00410 0.00788 0.00000 0.00674 1.70624 A9 2.09243 -0.00599 -0.01326 0.00000 -0.01316 2.07926 A10 2.00845 0.00524 0.01255 0.00000 0.01263 2.02108 A11 2.12921 0.00111 0.00043 0.00000 0.00040 2.12962 A12 1.71539 -0.00598 -0.01043 0.00000 -0.01087 1.70452 A13 1.88967 -0.00811 -0.01574 0.00000 -0.01565 1.87403 A14 1.62819 0.01391 0.02635 0.00000 0.02620 1.65439 A15 2.02606 -0.00256 -0.00583 0.00000 -0.00558 2.02048 A16 2.10341 -0.01107 -0.01829 0.00000 -0.01886 2.08455 A17 1.76260 0.02385 0.04648 0.00000 0.04702 1.80961 A18 2.21934 -0.01152 -0.02233 0.00000 -0.02206 2.19728 A19 2.06127 -0.00517 -0.01249 0.00000 -0.01222 2.04905 A20 1.92281 0.02181 0.04486 0.00000 0.04420 1.96701 A21 1.92240 -0.00175 -0.00258 0.00000 -0.00449 1.91791 A22 1.99483 -0.02686 -0.05787 0.00000 -0.05844 1.93639 A23 1.91083 0.00141 0.00235 0.00000 0.00387 1.91470 A24 1.59534 0.01553 0.03838 0.00000 0.03859 1.63394 A25 1.99293 -0.01238 -0.02420 0.00000 -0.02402 1.96892 A26 1.90809 0.00864 0.01682 0.00000 0.01878 1.92687 A27 2.04003 -0.00471 -0.01167 0.00000 -0.01271 2.02732 A28 1.67784 0.01172 0.02264 0.00000 0.02033 1.69817 A29 1.91480 0.00599 0.01223 0.00000 0.01271 1.92750 A30 1.89352 -0.00593 -0.00848 0.00000 -0.00827 1.88526 A31 1.95409 -0.01034 -0.02172 0.00000 -0.02184 1.93225 A32 1.84959 -0.00037 -0.00444 0.00000 -0.00413 1.84546 A33 1.92032 -0.00010 -0.00110 0.00000 -0.00134 1.91898 A34 1.87922 0.00261 0.00716 0.00000 0.00683 1.88606 A35 1.93332 0.00839 0.01797 0.00000 0.01819 1.95151 A36 1.92512 -0.00052 0.00152 0.00000 0.00133 1.92644 A37 1.98355 -0.00492 -0.00854 0.00000 -0.00868 1.97487 A38 1.84810 0.00039 -0.00333 0.00000 -0.00297 1.84513 A39 1.89032 -0.00598 -0.01417 0.00000 -0.01432 1.87600 A40 1.92961 0.00419 0.01049 0.00000 0.01026 1.93986 A41 1.92938 0.00483 0.01010 0.00000 0.01014 1.93952 A42 1.87828 0.00144 0.00534 0.00000 0.00511 1.88338 A43 2.04350 0.04434 0.07185 0.00000 0.07237 2.11588 A44 1.91873 -0.00031 0.01089 0.00000 0.01066 1.92939 A45 2.12391 -0.02691 -0.04311 0.00000 -0.04664 2.07727 A46 1.94106 0.05464 0.09567 0.00000 0.09641 2.03746 A47 2.18660 -0.03348 -0.05048 0.00000 -0.05098 2.13561 A48 1.89819 -0.01004 -0.01674 0.00000 -0.01657 1.88162 A49 1.57006 0.04545 0.06840 0.00000 0.07156 1.64162 D1 -0.67059 -0.00470 -0.00959 0.00000 -0.00903 -0.67961 D2 -2.97259 -0.00381 -0.01152 0.00000 -0.01081 -2.98341 D3 1.05937 0.00411 0.00756 0.00000 0.00802 1.06739 D4 2.92060 -0.00860 -0.01965 0.00000 -0.01952 2.90109 D5 0.61860 -0.00771 -0.02157 0.00000 -0.02130 0.59729 D6 -1.63263 0.00021 -0.00249 0.00000 -0.00247 -1.63510 D7 0.00136 0.00107 0.00271 0.00000 0.00268 0.00404 D8 -2.54623 0.00200 0.00025 0.00000 -0.00010 -2.54633 D9 2.67461 0.00462 0.01229 0.00000 0.01270 2.68731 D10 0.12702 0.00555 0.00983 0.00000 0.00992 0.13694 D11 0.68015 0.00420 0.00658 0.00000 0.00641 0.68656 D12 -1.65634 0.02665 0.05852 0.00000 0.06009 -1.59626 D13 2.89272 0.00012 -0.00331 0.00000 -0.00258 2.89014 D14 3.08872 -0.00297 -0.00658 0.00000 -0.00706 3.08166 D15 0.75223 0.01947 0.04537 0.00000 0.04662 0.79885 D16 -0.98189 -0.00705 -0.01647 0.00000 -0.01605 -0.99794 D17 -1.00148 -0.00805 -0.01768 0.00000 -0.01842 -1.01990 D18 2.94521 0.01439 0.03426 0.00000 0.03526 2.98047 D19 1.21110 -0.01213 -0.02757 0.00000 -0.02741 1.18369 D20 -0.99116 -0.00669 -0.01447 0.00000 -0.01500 -1.00616 D21 -3.11259 -0.00921 -0.02011 0.00000 -0.02051 -3.13310 D22 1.16014 -0.00825 -0.01790 0.00000 -0.01828 1.14186 D23 0.94212 0.00658 0.01442 0.00000 0.01436 0.95648 D24 -1.17931 0.00406 0.00877 0.00000 0.00884 -1.17047 D25 3.09342 0.00501 0.01099 0.00000 0.01108 3.10450 D26 3.00834 0.00549 0.01349 0.00000 0.01334 3.02169 D27 0.88691 0.00297 0.00785 0.00000 0.00783 0.89474 D28 -1.12355 0.00393 0.01007 0.00000 0.01007 -1.11348 D29 0.64776 0.01102 0.02137 0.00000 0.02083 0.66858 D30 3.02870 0.02243 0.04958 0.00000 0.04927 3.07797 D31 2.99457 0.00537 0.01142 0.00000 0.01106 3.00564 D32 -0.90766 0.01678 0.03963 0.00000 0.03950 -0.86816 D33 -1.05556 -0.00276 -0.00573 0.00000 -0.00594 -1.06150 D34 1.32539 0.00865 0.02248 0.00000 0.02250 1.34789 D35 -0.58960 -0.00683 -0.01524 0.00000 -0.01428 -0.60389 D36 1.26668 0.00606 0.00979 0.00000 0.00854 1.27522 D37 -2.85780 0.00174 0.00369 0.00000 0.00337 -2.85443 D38 -3.04005 -0.00503 -0.01170 0.00000 -0.01079 -3.05084 D39 -1.18377 0.00786 0.01333 0.00000 0.01204 -1.17173 D40 0.97494 0.00354 0.00722 0.00000 0.00687 0.98181 D41 1.16852 -0.00594 -0.01238 0.00000 -0.01136 1.15716 D42 3.02480 0.00695 0.01265 0.00000 0.01147 3.03627 D43 -1.09968 0.00263 0.00654 0.00000 0.00630 -1.09338 D44 3.07215 0.00348 0.00786 0.00000 0.00760 3.07975 D45 -1.16687 0.00093 0.00219 0.00000 0.00204 -1.16483 D46 0.91423 0.00004 0.00084 0.00000 0.00053 0.91477 D47 1.04870 -0.00369 -0.00857 0.00000 -0.00869 1.04001 D48 3.09286 -0.00624 -0.01424 0.00000 -0.01425 3.07861 D49 -1.10922 -0.00713 -0.01559 0.00000 -0.01576 -1.12498 D50 -0.90947 -0.00142 -0.00362 0.00000 -0.00374 -0.91322 D51 1.13469 -0.00398 -0.00929 0.00000 -0.00931 1.12538 D52 -3.06739 -0.00486 -0.01064 0.00000 -0.01081 -3.07821 D53 -0.09624 0.00884 0.01967 0.00000 0.01930 -0.07693 D54 -2.09292 -0.00340 -0.00428 0.00000 -0.00498 -2.09790 D55 2.23256 -0.00354 -0.00774 0.00000 -0.00841 2.22415 D56 2.20864 0.00725 0.01062 0.00000 0.01125 2.21990 D57 0.21196 -0.00500 -0.01334 0.00000 -0.01303 0.19893 D58 -1.74575 -0.00513 -0.01680 0.00000 -0.01646 -1.76221 D59 -2.31436 0.01438 0.03178 0.00000 0.03227 -2.28209 D60 1.97215 0.00214 0.00782 0.00000 0.00798 1.98013 D61 0.01444 0.00201 0.00436 0.00000 0.00455 0.01900 D62 -1.78403 -0.00088 0.00242 0.00000 0.00302 -1.78102 D63 1.97884 -0.01275 -0.03090 0.00000 -0.03218 1.94667 D64 2.12975 0.01102 0.03202 0.00000 0.03415 2.16389 D65 -0.39056 -0.00085 -0.00130 0.00000 -0.00105 -0.39161 D66 0.17227 0.00737 0.02163 0.00000 0.02460 0.19687 D67 -2.34804 -0.00450 -0.01169 0.00000 -0.01060 -2.35864 D68 1.91802 -0.00558 -0.01477 0.00000 -0.01508 1.90294 D69 -2.02283 0.01038 0.02534 0.00000 0.02393 -1.99890 D70 -2.30014 -0.01122 -0.02614 0.00000 -0.02608 -2.32622 D71 0.04219 0.00474 0.01396 0.00000 0.01293 0.05512 D72 -0.32480 -0.00145 -0.00577 0.00000 -0.00614 -0.33094 D73 2.01753 0.01451 0.03433 0.00000 0.03287 2.05040 D74 0.09666 -0.00639 -0.01099 0.00000 -0.01145 0.08521 D75 2.17202 -0.00624 -0.01353 0.00000 -0.01388 2.15814 D76 -2.03313 0.00130 0.00604 0.00000 0.00587 -2.02726 D77 -2.07331 0.00102 0.00493 0.00000 0.00476 -2.06855 D78 0.00205 0.00118 0.00240 0.00000 0.00233 0.00438 D79 2.08008 0.00871 0.02196 0.00000 0.02208 2.10216 D80 2.13102 -0.00722 -0.01616 0.00000 -0.01649 2.11453 D81 -2.07680 -0.00706 -0.01870 0.00000 -0.01893 -2.09573 D82 0.00123 0.00048 0.00086 0.00000 0.00082 0.00206 D83 0.32532 0.01576 0.03009 0.00000 0.03167 0.35699 D84 -2.16138 -0.02715 -0.05672 0.00000 -0.05176 -2.21315 D85 -0.23531 -0.01157 -0.02468 0.00000 -0.02480 -0.26011 D86 2.12280 0.02842 0.05678 0.00000 0.05583 2.17864 Item Value Threshold Converged? Maximum Force 0.205757 0.000450 NO RMS Force 0.029705 0.000300 NO Maximum Displacement 0.352333 0.001800 NO RMS Displacement 0.056070 0.001200 NO Predicted change in Energy=-1.923188D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516172 0.008797 0.406178 2 6 0 0.949679 -0.130159 0.650197 3 6 0 -0.187086 2.388647 0.203798 4 6 0 -1.046118 1.241839 0.194316 5 6 0 1.743063 0.803221 -0.215439 6 6 0 1.186950 2.194747 -0.432230 7 1 0 -0.547537 3.395081 -0.087635 8 1 0 1.428483 -1.123385 0.677354 9 6 0 0.398556 2.231935 1.872557 10 1 0 1.157699 3.010160 2.096884 11 1 0 -0.485767 2.415857 2.521047 12 6 0 0.934684 0.847425 2.099610 13 1 0 1.989269 0.878330 2.453292 14 1 0 0.334348 0.305417 2.861781 15 6 0 2.156733 0.170160 -1.537375 16 6 0 1.064652 2.120219 -1.944991 17 8 0 3.263590 -0.232412 -1.709200 18 8 0 1.483610 3.061562 -2.569812 19 8 0 1.397997 0.847397 -2.734130 20 1 0 2.794791 0.871636 0.162300 21 1 0 1.947245 2.955609 -0.188528 22 1 0 -1.140800 -0.789527 0.819115 23 1 0 -2.048930 1.178748 0.657221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492506 0.000000 3 C 2.411004 2.799266 0.000000 4 C 1.358720 2.464430 1.432898 0.000000 5 C 2.474198 1.499994 2.532747 2.853036 0.000000 6 C 2.895156 2.575487 1.526468 2.507427 1.514135 7 H 3.422244 3.900431 1.108046 2.228123 3.461346 8 H 2.266507 1.102945 3.894700 3.457060 2.146590 9 C 2.815907 2.716134 1.775469 2.425668 2.865074 10 H 3.829949 3.463781 2.403851 3.406396 3.249627 11 H 3.204299 3.470271 2.336578 2.665706 3.880288 12 C 2.382434 1.748340 2.688464 2.776560 2.452526 13 H 3.350223 2.312779 3.475313 3.801143 2.681116 14 H 2.615598 2.336549 3.417106 3.146099 3.420756 15 C 3.308755 2.516474 3.666995 3.795459 1.522958 16 C 3.533426 3.436920 2.501238 3.131060 2.277295 17 O 4.338157 3.306266 4.736737 4.936636 2.369781 18 O 4.709036 4.565153 3.307106 4.165492 3.272689 19 O 3.772112 3.551095 3.676868 3.834721 2.542602 20 H 3.430225 2.155475 3.345838 3.858842 1.119598 21 H 3.886617 3.349710 2.242929 3.470418 2.162218 22 H 1.094532 2.198500 3.374756 2.127390 3.453088 23 H 1.944519 3.271841 2.266255 1.106297 3.909190 6 7 8 9 10 6 C 0.000000 7 H 2.137287 0.000000 8 H 3.507066 4.990631 0.000000 9 C 2.436184 2.467864 3.707752 0.000000 10 H 2.657475 2.797877 4.378879 1.110070 0.000000 11 H 3.401282 2.787099 4.426036 1.111933 1.798358 12 C 2.879085 3.670364 2.480069 1.501950 2.174205 13 H 3.271530 4.384715 2.734099 2.167918 2.315866 14 H 3.891915 4.361513 2.830252 2.166600 2.928926 15 C 2.502154 4.451397 2.666201 4.355426 4.719270 16 C 1.519525 2.770234 4.186888 3.876833 4.139735 17 O 3.440085 5.505712 3.139601 5.206765 5.425434 18 O 2.325647 3.224593 5.297255 4.647609 4.678346 19 O 2.675563 4.156890 3.939941 4.912982 5.298489 20 H 2.165465 4.195402 2.472284 3.243044 3.316018 21 H 1.102882 2.535202 4.202030 2.677725 2.418568 22 H 3.986249 4.322627 2.594759 3.550857 4.620976 23 H 3.562314 2.778691 4.170446 2.928554 3.963479 11 12 13 14 15 11 H 0.000000 12 C 2.157608 0.000000 13 H 2.914513 1.112742 0.000000 14 H 2.289682 1.111342 1.798292 0.000000 15 C 5.338235 3.896120 4.056472 4.763607 0.000000 16 C 4.736739 4.242133 4.662842 5.189596 2.271899 17 O 6.242275 4.593135 4.492659 5.455601 1.190261 18 O 5.496566 5.196848 5.500343 6.198334 3.143124 19 O 5.798752 4.855894 5.221102 5.721828 1.570527 20 H 4.325548 2.685844 2.428489 3.696158 1.946299 21 H 3.681396 3.271895 3.360962 4.350786 3.101934 22 H 3.687836 2.937161 3.905075 2.747261 4.165066 23 H 2.729060 3.330497 4.429805 3.361964 4.849856 16 17 18 19 20 16 C 0.000000 17 O 3.228901 0.000000 18 O 1.205012 3.841777 0.000000 19 O 1.534254 2.386819 2.221904 0.000000 20 H 2.998835 2.222882 3.738904 3.215731 0.000000 21 H 2.135885 3.769441 2.428312 3.350570 2.276918 22 H 4.579403 5.108954 5.762226 4.663750 4.322007 23 H 4.165605 5.984496 5.141748 4.846892 4.878616 21 22 23 21 H 0.000000 22 H 4.957561 0.000000 23 H 4.454429 2.173711 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411393 -0.577299 1.438228 2 6 0 0.922867 -1.393165 0.287890 3 6 0 1.103388 1.392740 0.082860 4 6 0 1.492923 0.773350 1.314857 5 6 0 -0.206126 -0.713906 -0.429023 6 6 0 -0.114601 0.786654 -0.609430 7 1 0 1.031384 2.493233 -0.024366 8 1 0 0.706348 -2.468138 0.406387 9 6 0 2.286766 0.590531 -0.969931 10 1 0 2.129468 0.880627 -2.029816 11 1 0 3.281324 0.972714 -0.651833 12 6 0 2.213893 -0.897828 -0.781963 13 1 0 2.020331 -1.415411 -1.747797 14 1 0 3.164147 -1.295946 -0.365311 15 6 0 -1.572001 -1.114904 0.112259 16 6 0 -1.385282 1.149128 0.140862 17 8 0 -2.256950 -1.900873 -0.462039 18 8 0 -2.123615 1.937962 -0.392672 19 8 0 -2.252184 0.096711 0.844308 20 1 0 -0.376769 -1.203691 -1.421239 21 1 0 -0.255636 1.056411 -1.669472 22 1 0 2.063689 -1.100679 2.144332 23 1 0 2.378385 1.038680 1.922680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3756898 0.7948575 0.6464513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9729008760 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.335015310631E-01 A.U. after 14 cycles Convg = 0.8264D-08 -V/T = 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019999267 -0.009260170 0.006975532 2 6 -0.030703527 0.070453759 0.036395908 3 6 0.063363423 0.011152708 0.059363733 4 6 -0.013672753 -0.044374766 0.025872911 5 6 0.021788732 -0.035306731 0.005248748 6 6 -0.047265761 -0.053751392 -0.030080797 7 1 -0.008075642 -0.002358982 0.010469574 8 1 -0.006563510 -0.000968916 0.011972448 9 6 -0.023524382 0.003876119 -0.034290473 10 1 -0.000308052 0.001383911 -0.008823612 11 1 -0.002584943 0.001399201 -0.003055808 12 6 0.012644564 -0.030886816 -0.025480846 13 1 0.001526723 -0.001137765 -0.002808617 14 1 -0.001791472 -0.003651583 -0.003458393 15 6 -0.076949483 0.087516993 -0.050631179 16 6 0.054193047 -0.045191053 -0.041840744 17 8 0.043589522 -0.045885993 -0.035752802 18 8 -0.011467331 0.045828532 -0.050060051 19 8 0.015539618 0.014097135 0.133106665 20 1 0.006211520 0.008445182 0.023628027 21 1 0.000509830 0.012679974 0.005627094 22 1 -0.002399250 -0.009735829 -0.010923341 23 1 -0.014060138 0.025676480 -0.021453978 ------------------------------------------------------------------- Cartesian Forces: Max 0.133106665 RMS 0.034786144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081227757 RMS 0.016380293 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00485 0.00627 0.01004 0.01388 Eigenvalues --- 0.01876 0.01960 0.02225 0.02546 0.02583 Eigenvalues --- 0.03394 0.03504 0.03697 0.04083 0.04134 Eigenvalues --- 0.04590 0.04929 0.04958 0.05196 0.05292 Eigenvalues --- 0.06004 0.06607 0.07108 0.07767 0.08072 Eigenvalues --- 0.08385 0.09137 0.09509 0.10038 0.10668 Eigenvalues --- 0.11804 0.12501 0.12697 0.14602 0.15280 Eigenvalues --- 0.15808 0.16899 0.18424 0.18784 0.20517 Eigenvalues --- 0.21187 0.21577 0.23737 0.24959 0.25348 Eigenvalues --- 0.27981 0.28064 0.31237 0.31382 0.31461 Eigenvalues --- 0.31495 0.31582 0.31582 0.31582 0.31592 Eigenvalues --- 0.33679 0.33685 0.36937 0.37117 0.37230 Eigenvalues --- 0.40988 0.43636 0.88006 RFO step: Lambda=-1.30701308D-01 EMin= 3.65781475D-03 Quartic linear search produced a step of 0.15898. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.05924555 RMS(Int)= 0.00731573 Iteration 2 RMS(Cart)= 0.00922236 RMS(Int)= 0.00198448 Iteration 3 RMS(Cart)= 0.00006762 RMS(Int)= 0.00198385 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00198384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82043 -0.01110 -0.01635 -0.02698 -0.04356 2.77686 R2 2.56761 -0.00212 -0.01431 -0.00611 -0.02195 2.54566 R3 2.06837 0.00435 -0.00110 0.00828 0.00718 2.07555 R4 2.83458 0.00779 0.00234 0.01719 0.02021 2.85479 R5 2.08426 -0.00168 -0.00362 -0.00357 -0.00719 2.07707 R6 3.30388 -0.04532 -0.01949 -0.15109 -0.17056 3.13332 R7 2.70778 0.02215 0.00867 0.03676 0.04422 2.75201 R8 2.88461 -0.00225 -0.00716 -0.00549 -0.01193 2.87267 R9 2.09390 -0.00227 -0.00260 -0.00471 -0.00731 2.08659 R10 3.35515 -0.04676 -0.01815 -0.15814 -0.17647 3.17868 R11 2.09060 0.00230 0.00126 0.00454 0.00580 2.09640 R12 2.86130 0.00241 -0.00615 0.00308 -0.00596 2.85534 R13 2.87797 0.00959 -0.00306 0.02329 0.01968 2.89765 R14 2.11573 0.01432 0.00993 0.02701 0.03695 2.15268 R15 2.87149 0.02372 0.00386 0.04298 0.04536 2.91684 R16 2.08415 0.01034 0.00659 0.01942 0.02601 2.11015 R17 2.09773 -0.00102 -0.00195 -0.00216 -0.00412 2.09361 R18 2.10125 0.00051 -0.00158 0.00094 -0.00064 2.10061 R19 2.83827 0.00912 -0.00420 0.01733 0.01294 2.85121 R20 2.10278 0.00052 -0.00142 0.00098 -0.00044 2.10234 R21 2.10013 0.00038 -0.00170 0.00067 -0.00102 2.09911 R22 2.24927 0.06122 -0.04802 0.09332 0.04531 2.29457 R23 2.96787 -0.08123 -0.03161 -0.22715 -0.25498 2.71289 R24 2.27714 0.05777 -0.04506 0.08810 0.04303 2.32018 R25 2.89932 -0.07119 -0.03380 -0.19678 -0.22724 2.67208 A1 2.08639 -0.00368 0.00096 -0.02026 -0.01884 2.06756 A2 2.01629 0.00169 -0.00044 0.01221 0.01153 2.02782 A3 2.09226 0.00270 0.00019 0.01337 0.01365 2.10592 A4 1.94679 0.00951 0.00403 0.03016 0.03420 1.98098 A5 2.11090 -0.00988 -0.00420 -0.03369 -0.03867 2.07223 A6 1.64593 0.00727 0.00257 0.02746 0.03020 1.67612 A7 1.92298 -0.00213 0.00002 -0.00755 -0.00676 1.91622 A8 1.70624 0.00385 0.00107 0.01875 0.01802 1.72426 A9 2.07926 -0.00470 -0.00209 -0.02063 -0.02248 2.05678 A10 2.02108 0.00619 0.00201 0.01547 0.01758 2.03866 A11 2.12962 -0.00527 0.00006 -0.02631 -0.02667 2.10295 A12 1.70452 -0.00021 -0.00173 0.00817 0.00604 1.71056 A13 1.87403 -0.00422 -0.00249 -0.00767 -0.00998 1.86405 A14 1.65439 0.00882 0.00417 0.03401 0.03734 1.69173 A15 2.02048 -0.00140 -0.00089 -0.00759 -0.00833 2.01215 A16 2.08455 -0.00907 -0.00300 -0.02490 -0.02828 2.05627 A17 1.80961 0.02253 0.00747 0.07797 0.08640 1.89601 A18 2.19728 -0.01204 -0.00351 -0.03767 -0.04122 2.15606 A19 2.04905 -0.00414 -0.00194 -0.02329 -0.02489 2.02417 A20 1.96701 0.01338 0.00703 0.04237 0.04748 2.01449 A21 1.91791 -0.00388 -0.00071 -0.01327 -0.01749 1.90042 A22 1.93639 -0.01762 -0.00929 -0.06206 -0.07260 1.86379 A23 1.91470 0.00222 0.00062 0.01097 0.01464 1.92934 A24 1.63394 0.01379 0.00614 0.06394 0.07142 1.70535 A25 1.96892 -0.00816 -0.00382 -0.02167 -0.02577 1.94314 A26 1.92687 0.00605 0.00299 0.02606 0.03177 1.95863 A27 2.02732 -0.00542 -0.00202 -0.02714 -0.03113 1.99618 A28 1.69817 0.01221 0.00323 0.03398 0.03324 1.73140 A29 1.92750 0.00337 0.00202 0.01129 0.01485 1.94235 A30 1.88526 -0.00486 -0.00131 -0.01104 -0.01162 1.87363 A31 1.93225 -0.00768 -0.00347 -0.02578 -0.02919 1.90306 A32 1.84546 -0.00164 -0.00066 -0.00688 -0.00724 1.83823 A33 1.91898 0.00335 -0.00021 0.00824 0.00736 1.92634 A34 1.88606 0.00211 0.00109 0.00749 0.00814 1.89419 A35 1.95151 0.00276 0.00289 0.00947 0.01279 1.96430 A36 1.92644 0.00080 0.00021 0.00652 0.00664 1.93308 A37 1.97487 -0.00418 -0.00138 -0.01240 -0.01425 1.96061 A38 1.84513 0.00053 -0.00047 -0.00068 -0.00075 1.84438 A39 1.87600 -0.00265 -0.00228 -0.00989 -0.01216 1.86384 A40 1.93986 0.00282 0.00163 0.01183 0.01346 1.95332 A41 1.93952 0.00279 0.00161 0.00638 0.00796 1.94748 A42 1.88338 0.00060 0.00081 0.00448 0.00507 1.88845 A43 2.11588 0.04700 0.01151 0.12528 0.13676 2.25263 A44 1.92939 -0.01125 0.00169 -0.01461 -0.01426 1.91513 A45 2.07727 -0.02176 -0.00741 -0.04461 -0.06008 2.01719 A46 2.03746 0.04722 0.01533 0.13728 0.15281 2.19028 A47 2.13561 -0.04051 -0.00811 -0.09527 -0.10396 2.03166 A48 1.88162 0.00573 -0.00264 0.03566 0.02901 1.91062 A49 1.64162 0.05309 0.01138 0.12270 0.13890 1.78052 D1 -0.67961 -0.00736 -0.00143 -0.03796 -0.03839 -0.71801 D2 -2.98341 -0.00447 -0.00172 -0.02498 -0.02546 -3.00887 D3 1.06739 0.00123 0.00128 -0.00181 0.00065 1.06803 D4 2.90109 -0.00978 -0.00310 -0.05419 -0.05720 2.84388 D5 0.59729 -0.00688 -0.00339 -0.04120 -0.04427 0.55302 D6 -1.63510 -0.00119 -0.00039 -0.01804 -0.01816 -1.65326 D7 0.00404 0.00113 0.00043 0.00609 0.00651 0.01055 D8 -2.54633 0.00242 -0.00002 -0.00462 -0.00576 -2.55209 D9 2.68731 0.00330 0.00202 0.02222 0.02514 2.71245 D10 0.13694 0.00458 0.00158 0.01151 0.01287 0.14981 D11 0.68656 0.00592 0.00102 0.02300 0.02340 0.70996 D12 -1.59626 0.02262 0.00955 0.09545 0.10771 -1.48855 D13 2.89014 0.00207 -0.00041 0.00697 0.00841 2.89855 D14 3.08166 -0.00124 -0.00112 -0.00394 -0.00635 3.07532 D15 0.79885 0.01545 0.00741 0.06851 0.07796 0.87680 D16 -0.99794 -0.00510 -0.00255 -0.01996 -0.02134 -1.01928 D17 -1.01990 -0.00544 -0.00293 -0.02059 -0.02525 -1.04515 D18 2.98047 0.01125 0.00561 0.05187 0.05905 3.03953 D19 1.18369 -0.00929 -0.00436 -0.03661 -0.04025 1.14344 D20 -1.00616 -0.00564 -0.00238 -0.01356 -0.01659 -1.02274 D21 -3.13310 -0.00700 -0.00326 -0.02038 -0.02425 3.12583 D22 1.14186 -0.00673 -0.00291 -0.02065 -0.02415 1.11771 D23 0.95648 0.00587 0.00228 0.02464 0.02735 0.98384 D24 -1.17047 0.00452 0.00141 0.01782 0.01969 -1.15077 D25 3.10450 0.00478 0.00176 0.01756 0.01979 3.12429 D26 3.02169 0.00384 0.00212 0.01920 0.02133 3.04301 D27 0.89474 0.00248 0.00124 0.01238 0.01366 0.90840 D28 -1.11348 0.00275 0.00160 0.01212 0.01376 -1.09972 D29 0.66858 0.01074 0.00331 0.04391 0.04606 0.71464 D30 3.07797 0.02178 0.00783 0.09983 0.10699 -3.09823 D31 3.00564 0.00497 0.00176 0.01774 0.01855 3.02419 D32 -0.86816 0.01601 0.00628 0.07366 0.07948 -0.78868 D33 -1.06150 -0.00046 -0.00094 -0.00204 -0.00376 -1.06526 D34 1.34789 0.01059 0.00358 0.05388 0.05717 1.40506 D35 -0.60389 -0.01202 -0.00227 -0.05578 -0.05669 -0.66058 D36 1.27522 0.00179 0.00136 -0.01161 -0.01275 1.26247 D37 -2.85443 -0.00392 0.00054 -0.02572 -0.02652 -2.88095 D38 -3.05084 -0.00575 -0.00172 -0.02308 -0.02318 -3.07402 D39 -1.17173 0.00806 0.00191 0.02109 0.02076 -1.15097 D40 0.98181 0.00235 0.00109 0.00698 0.00698 0.98879 D41 1.15716 -0.00667 -0.00181 -0.02654 -0.02652 1.13064 D42 3.03627 0.00715 0.00182 0.01763 0.01742 3.05369 D43 -1.09338 0.00144 0.00100 0.00353 0.00364 -1.08974 D44 3.07975 0.00565 0.00121 0.01931 0.02065 3.10040 D45 -1.16483 0.00333 0.00032 0.01121 0.01191 -1.15293 D46 0.91477 0.00510 0.00008 0.01933 0.01948 0.93425 D47 1.04001 -0.00235 -0.00138 -0.00440 -0.00636 1.03365 D48 3.07861 -0.00467 -0.00227 -0.01250 -0.01510 3.06351 D49 -1.12498 -0.00290 -0.00251 -0.00438 -0.00752 -1.13251 D50 -0.91322 -0.00200 -0.00060 -0.01229 -0.01315 -0.92637 D51 1.12538 -0.00432 -0.00148 -0.02038 -0.02189 1.10349 D52 -3.07821 -0.00255 -0.00172 -0.01226 -0.01432 -3.09252 D53 -0.07693 0.00711 0.00307 0.03030 0.03264 -0.04429 D54 -2.09790 -0.00341 -0.00079 -0.00986 -0.01166 -2.10956 D55 2.22415 -0.00458 -0.00134 -0.01642 -0.01910 2.20505 D56 2.21990 0.00479 0.00179 0.00659 0.00863 2.22853 D57 0.19893 -0.00574 -0.00207 -0.03357 -0.03568 0.16325 D58 -1.76221 -0.00690 -0.00262 -0.04013 -0.04311 -1.80532 D59 -2.28209 0.01394 0.00513 0.05813 0.06403 -2.21805 D60 1.98013 0.00341 0.00127 0.01797 0.01972 1.99986 D61 0.01900 0.00225 0.00072 0.01141 0.01229 0.03129 D62 -1.78102 0.00349 0.00048 0.03601 0.03897 -1.74204 D63 1.94667 -0.00964 -0.00512 -0.05096 -0.05599 1.89067 D64 2.16389 0.01365 0.00543 0.08871 0.09896 2.26285 D65 -0.39161 0.00053 -0.00017 0.00174 0.00399 -0.38761 D66 0.19687 0.00917 0.00391 0.06267 0.07195 0.26882 D67 -2.35864 -0.00396 -0.00168 -0.02430 -0.02301 -2.38165 D68 1.90294 -0.01371 -0.00240 -0.08184 -0.08651 1.81644 D69 -1.99890 0.00862 0.00380 0.04931 0.04910 -1.94981 D70 -2.32622 -0.01485 -0.00415 -0.08070 -0.08689 -2.41311 D71 0.05512 0.00748 0.00205 0.05045 0.04871 0.10383 D72 -0.33094 -0.00751 -0.00098 -0.05747 -0.06028 -0.39122 D73 2.05040 0.01482 0.00523 0.07368 0.07532 2.12572 D74 0.08521 -0.00388 -0.00182 -0.01237 -0.01447 0.07074 D75 2.15814 -0.00406 -0.00221 -0.01334 -0.01578 2.14236 D76 -2.02726 0.00048 0.00093 0.00457 0.00550 -2.02177 D77 -2.06855 0.00163 0.00076 0.00818 0.00883 -2.05972 D78 0.00438 0.00146 0.00037 0.00722 0.00753 0.01190 D79 2.10216 0.00599 0.00351 0.02513 0.02880 2.13096 D80 2.11453 -0.00342 -0.00262 -0.01204 -0.01496 2.09957 D81 -2.09573 -0.00359 -0.00301 -0.01300 -0.01626 -2.11199 D82 0.00206 0.00094 0.00013 0.00491 0.00501 0.00707 D83 0.35699 0.01676 0.00503 0.05956 0.06858 0.42557 D84 -2.21315 -0.02204 -0.00823 -0.08943 -0.08486 -2.29800 D85 -0.26011 -0.01553 -0.00394 -0.06971 -0.07457 -0.33468 D86 2.17864 0.02295 0.00888 0.09602 0.09887 2.27750 Item Value Threshold Converged? Maximum Force 0.081228 0.000450 NO RMS Force 0.016380 0.000300 NO Maximum Displacement 0.352080 0.001800 NO RMS Displacement 0.061063 0.001200 NO Predicted change in Energy=-1.031968D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500983 -0.003567 0.436947 2 6 0 0.941007 -0.096528 0.704001 3 6 0 -0.142325 2.362618 0.239753 4 6 0 -1.035588 1.212728 0.214412 5 6 0 1.775503 0.807842 -0.172304 6 6 0 1.216589 2.189750 -0.419291 7 1 0 -0.510049 3.364086 -0.044938 8 1 0 1.404805 -1.091417 0.760511 9 6 0 0.383586 2.215789 1.830750 10 1 0 1.131305 3.006442 2.038617 11 1 0 -0.515413 2.406573 2.456084 12 6 0 0.923566 0.829075 2.079569 13 1 0 1.975825 0.851678 2.440016 14 1 0 0.312305 0.280708 2.827586 15 6 0 2.153213 0.231544 -1.542138 16 6 0 1.117107 2.144228 -1.958935 17 8 0 3.195472 -0.281480 -1.895513 18 8 0 1.417720 3.059506 -2.720087 19 8 0 1.413503 0.904920 -2.571863 20 1 0 2.826951 0.873477 0.261065 21 1 0 1.959956 2.980590 -0.156849 22 1 0 -1.119359 -0.825036 0.823127 23 1 0 -2.065754 1.227778 0.625787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469453 0.000000 3 C 2.401322 2.727000 0.000000 4 C 1.347107 2.420904 1.456299 0.000000 5 C 2.492380 1.510688 2.503035 2.866307 0.000000 6 C 2.914418 2.562186 1.520154 2.535439 1.510980 7 H 3.401967 3.826529 1.104178 2.229752 3.431378 8 H 2.218139 1.099139 3.820361 3.400416 2.148196 9 C 2.765987 2.631936 1.682086 2.373338 2.816376 10 H 3.780193 3.383170 2.296204 3.352694 3.183867 11 H 3.144184 3.384740 2.247944 2.592478 3.835708 12 C 2.328270 1.658081 2.621603 2.732085 2.407733 13 H 3.298227 2.232418 3.407441 3.761951 2.620356 14 H 2.541142 2.246594 3.352300 3.084502 3.379076 15 C 3.319158 2.573367 3.603624 3.770496 1.533372 16 C 3.601595 3.484713 2.543244 3.197690 2.326255 17 O 4.379656 3.445909 4.763559 4.958458 2.484428 18 O 4.799031 4.681045 3.417608 4.247422 3.418947 19 O 3.680155 3.457952 3.528550 3.722381 2.428652 20 H 3.446054 2.166539 3.321836 3.877690 1.139149 21 H 3.913311 3.353800 2.226829 3.498064 2.180618 22 H 1.098333 2.188612 3.384680 2.128388 3.469495 23 H 2.000095 3.286414 2.266377 1.109368 3.945700 6 7 8 9 10 6 C 0.000000 7 H 2.121434 0.000000 8 H 3.491908 4.915987 0.000000 9 C 2.399428 2.373895 3.622970 0.000000 10 H 2.591442 2.676407 4.301257 1.107892 0.000000 11 H 3.363721 2.678054 4.335682 1.111594 1.801610 12 C 2.860350 3.604867 2.379033 1.508796 2.187638 13 H 3.246924 4.320505 2.631049 2.183398 2.348903 14 H 3.873548 4.293586 2.710919 2.177912 2.953448 15 C 2.443895 4.375773 2.759082 4.294785 4.643939 16 C 1.543527 2.792682 4.236456 3.860684 4.089504 17 O 3.493163 5.517759 3.304081 5.294156 5.527078 18 O 2.467913 3.311417 5.417093 4.742510 4.767611 19 O 2.514583 4.016577 3.884605 4.707664 5.074697 20 H 2.188316 4.175206 2.476440 3.199335 3.253375 21 H 1.116646 2.502103 4.210817 2.649605 2.346785 22 H 4.011133 4.321289 2.538953 3.538469 4.606857 23 H 3.576500 2.726518 4.176314 2.902993 3.921851 11 12 13 14 15 11 H 0.000000 12 C 2.168161 0.000000 13 H 2.936702 1.112511 0.000000 14 H 2.311370 1.110799 1.800976 0.000000 15 C 5.276182 3.871155 4.034053 4.741924 0.000000 16 C 4.714482 4.251659 4.664639 5.199153 2.214858 17 O 6.319231 4.711281 4.644179 5.562047 1.214237 18 O 5.563818 5.315610 5.640270 6.302407 3.150537 19 O 5.590699 4.677778 5.043607 5.545838 1.435597 20 H 4.282510 2.632832 2.339385 3.641683 2.029173 21 H 3.644772 3.271801 3.358009 4.348674 3.084417 22 H 3.670776 2.913464 3.873740 2.700035 4.173795 23 H 2.672658 3.347907 4.446036 3.376392 4.846862 16 17 18 19 20 16 C 0.000000 17 O 3.194946 0.000000 18 O 1.227784 3.873307 0.000000 19 O 1.414006 2.245085 2.159682 0.000000 20 H 3.076813 2.473977 3.956251 3.166118 0.000000 21 H 2.158104 3.897505 2.621152 3.230991 2.316518 22 H 4.643078 5.128764 5.837876 4.575379 4.332923 23 H 4.201342 6.026219 5.165723 4.736500 4.919057 21 22 23 21 H 0.000000 22 H 4.992526 0.000000 23 H 4.459956 2.269065 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453440 -0.592138 1.405606 2 6 0 1.012842 -1.356913 0.230750 3 6 0 1.086957 1.363830 0.061646 4 6 0 1.495780 0.751457 1.318097 5 6 0 -0.161844 -0.734867 -0.487128 6 6 0 -0.131347 0.769383 -0.626276 7 1 0 0.998219 2.461094 -0.024052 8 1 0 0.854955 -2.439741 0.334009 9 6 0 2.245918 0.656933 -0.931590 10 1 0 2.070221 0.978170 -1.977230 11 1 0 3.218266 1.075238 -0.592178 12 6 0 2.225981 -0.843718 -0.776303 13 1 0 2.049711 -1.359260 -1.746265 14 1 0 3.178963 -1.223066 -0.349929 15 6 0 -1.542671 -1.100127 0.070662 16 6 0 -1.443319 1.112132 0.111103 17 8 0 -2.338967 -1.922060 -0.335181 18 8 0 -2.265702 1.949598 -0.249162 19 8 0 -2.111066 0.035807 0.739633 20 1 0 -0.273796 -1.228528 -1.507631 21 1 0 -0.256826 1.080635 -1.691299 22 1 0 2.093108 -1.127303 2.120281 23 1 0 2.342637 1.120175 1.932571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4116350 0.7941375 0.6413263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8864166096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.601347232324E-01 A.U. after 14 cycles Convg = 0.6893D-08 -V/T = 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005749717 -0.017510203 -0.000206957 2 6 -0.001930926 0.058052418 0.026217532 3 6 0.046233342 0.003522554 0.051919820 4 6 -0.018083324 -0.019195217 0.017565229 5 6 0.041038640 -0.036664989 -0.005492625 6 6 -0.029725656 -0.023646978 -0.047138505 7 1 -0.010550854 0.001334946 0.007393701 8 1 -0.002093697 -0.005673020 0.009300748 9 6 -0.021213586 0.008254242 -0.028494259 10 1 0.002765278 0.001545143 -0.002295493 11 1 -0.001726970 0.000977340 0.002369488 12 6 0.014776989 -0.026562449 -0.015030310 13 1 0.002085433 0.002045152 0.001658244 14 1 -0.002251852 -0.001046453 0.001912301 15 6 -0.015602732 0.036157056 -0.012245693 16 6 0.043577990 0.022437971 -0.017291179 17 8 -0.001410474 -0.022502864 -0.005605495 18 8 -0.026718393 0.011382988 -0.002085609 19 8 0.003761427 -0.013207954 0.040238205 20 1 -0.005566201 0.003858408 0.009506320 21 1 -0.003764623 0.004790443 0.002102537 22 1 -0.001240169 -0.007335327 -0.011445352 23 1 -0.006609923 0.018986794 -0.022852647 ------------------------------------------------------------------- Cartesian Forces: Max 0.058052418 RMS 0.020387106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027210057 RMS 0.007728175 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= -9.36D-02 DEPred=-1.03D-01 R= 9.07D-01 SS= 1.41D+00 RLast= 6.79D-01 DXNew= 8.4853D-01 2.0378D+00 Trust test= 9.07D-01 RLast= 6.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00485 0.00642 0.00991 0.01092 Eigenvalues --- 0.01874 0.01982 0.02016 0.02431 0.02550 Eigenvalues --- 0.03392 0.03522 0.03874 0.04180 0.04198 Eigenvalues --- 0.04658 0.04918 0.04965 0.05177 0.05266 Eigenvalues --- 0.06112 0.06353 0.06886 0.07765 0.08021 Eigenvalues --- 0.08272 0.08739 0.09467 0.09701 0.09973 Eigenvalues --- 0.11805 0.12573 0.12801 0.14647 0.15179 Eigenvalues --- 0.16574 0.17631 0.18666 0.20124 0.20701 Eigenvalues --- 0.21993 0.22977 0.23853 0.25124 0.26786 Eigenvalues --- 0.27952 0.29784 0.31220 0.31461 0.31474 Eigenvalues --- 0.31566 0.31582 0.31582 0.31582 0.33442 Eigenvalues --- 0.33680 0.34025 0.37006 0.37227 0.38538 Eigenvalues --- 0.41160 0.43427 0.84993 RFO step: Lambda=-5.00689131D-02 EMin= 3.64921209D-03 Quartic linear search produced a step of 0.48686. Iteration 1 RMS(Cart)= 0.07656934 RMS(Int)= 0.00686340 Iteration 2 RMS(Cart)= 0.00749123 RMS(Int)= 0.00247958 Iteration 3 RMS(Cart)= 0.00003750 RMS(Int)= 0.00247925 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00247925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77686 0.01443 -0.02121 0.07996 0.05924 2.83610 R2 2.54566 0.00637 -0.01068 0.02244 0.01208 2.55774 R3 2.07555 0.00216 0.00350 0.00347 0.00697 2.08252 R4 2.85479 0.00427 0.00984 0.00985 0.02120 2.87599 R5 2.07707 0.00473 -0.00350 0.01841 0.01491 2.09199 R6 3.13332 -0.02148 -0.08304 -0.06790 -0.15225 2.98107 R7 2.75201 0.01433 0.02153 0.02522 0.04651 2.79852 R8 2.87267 0.00537 -0.00581 0.02589 0.02106 2.89373 R9 2.08659 0.00282 -0.00356 0.01211 0.00855 2.09514 R10 3.17868 -0.02721 -0.08592 -0.10930 -0.19659 2.98209 R11 2.09640 -0.00208 0.00283 -0.00903 -0.00621 2.09020 R12 2.85534 0.01160 -0.00290 0.05063 0.04769 2.90303 R13 2.89765 -0.00793 0.00958 -0.03428 -0.02636 2.87130 R14 2.15268 -0.00130 0.01799 -0.01381 0.00418 2.15686 R15 2.91684 -0.00356 0.02208 -0.04035 -0.01843 2.89841 R16 2.11015 0.00138 0.01266 -0.00271 0.00995 2.12011 R17 2.09361 0.00254 -0.00200 0.00996 0.00796 2.10157 R18 2.10061 0.00290 -0.00031 0.00989 0.00958 2.11019 R19 2.85121 0.01235 0.00630 0.02716 0.02974 2.88095 R20 2.10234 0.00255 -0.00021 0.00863 0.00842 2.11076 R21 2.09911 0.00304 -0.00050 0.01053 0.01003 2.10914 R22 2.29457 0.00993 0.02206 -0.02424 -0.00219 2.29239 R23 2.71289 -0.01780 -0.12414 0.03661 -0.08476 2.62812 R24 2.32018 0.00324 0.02095 -0.04066 -0.01971 2.30047 R25 2.67208 0.00078 -0.11063 0.11038 0.00275 2.67484 A1 2.06756 -0.00665 -0.00917 -0.03729 -0.04617 2.02138 A2 2.02782 0.00438 0.00561 0.02986 0.03572 2.06353 A3 2.10592 0.00247 0.00665 0.01899 0.02551 2.13143 A4 1.98098 0.00452 0.01665 -0.00354 0.00645 1.98743 A5 2.07223 -0.00672 -0.01883 -0.03616 -0.05444 2.01779 A6 1.67612 0.00699 0.01470 0.05999 0.07542 1.75155 A7 1.91622 -0.00293 -0.00329 -0.01825 -0.02017 1.89605 A8 1.72426 0.00537 0.00877 0.04917 0.05657 1.78082 A9 2.05678 -0.00412 -0.01095 -0.02971 -0.04117 2.01560 A10 2.03866 0.00249 0.00856 -0.01860 -0.01648 2.02219 A11 2.10295 -0.00745 -0.01298 -0.05729 -0.07024 2.03271 A12 1.71056 0.00485 0.00294 0.05654 0.05977 1.77033 A13 1.86405 -0.00139 -0.00486 0.00478 -0.00059 1.86345 A14 1.69173 0.00702 0.01818 0.06014 0.07870 1.77043 A15 2.01215 -0.00200 -0.00406 -0.01733 -0.02272 1.98943 A16 2.05627 -0.00524 -0.01377 -0.02516 -0.03989 2.01638 A17 1.89601 0.01607 0.04207 0.08616 0.13032 2.02633 A18 2.15606 -0.00885 -0.02007 -0.02331 -0.04569 2.11037 A19 2.02417 -0.00482 -0.01212 -0.04368 -0.05532 1.96884 A20 2.01449 0.00220 0.02312 -0.01037 0.00721 2.02170 A21 1.90042 -0.00225 -0.00852 -0.00423 -0.01566 1.88475 A22 1.86379 -0.00395 -0.03534 0.00130 -0.03648 1.82731 A23 1.92934 0.00258 0.00713 0.02136 0.03069 1.96004 A24 1.70535 0.00860 0.03477 0.05326 0.09009 1.79544 A25 1.94314 -0.00441 -0.01255 -0.01103 -0.02644 1.91671 A26 1.95863 0.00061 0.01547 0.00539 0.02247 1.98110 A27 1.99618 -0.00411 -0.01516 -0.03568 -0.05163 1.94455 A28 1.73140 0.01142 0.01618 0.05511 0.06955 1.80095 A29 1.94235 0.00117 0.00723 0.00817 0.01636 1.95871 A30 1.87363 -0.00252 -0.00566 -0.00930 -0.01627 1.85736 A31 1.90306 -0.00267 -0.01421 -0.00193 -0.01579 1.88726 A32 1.83823 0.00019 -0.00352 0.01734 0.01416 1.85239 A33 1.92634 0.00284 0.00358 0.00538 0.00773 1.93408 A34 1.89419 0.00083 0.00396 -0.00177 0.00193 1.89612 A35 1.96430 -0.00098 0.00623 -0.01361 -0.00674 1.95756 A36 1.93308 -0.00019 0.00323 -0.00346 -0.00041 1.93267 A37 1.96061 -0.00404 -0.00694 -0.01929 -0.02733 1.93328 A38 1.84438 0.00267 -0.00036 0.02739 0.02745 1.87183 A39 1.86384 0.00146 -0.00592 0.01550 0.00950 1.87334 A40 1.95332 0.00088 0.00655 -0.00239 0.00459 1.95791 A41 1.94748 -0.00042 0.00387 -0.01495 -0.01085 1.93663 A42 1.88845 -0.00029 0.00247 -0.00304 -0.00101 1.88744 A43 2.25263 0.01435 0.06658 0.01087 0.07423 2.32686 A44 1.91513 -0.00736 -0.00694 -0.00572 -0.01564 1.89949 A45 2.01719 -0.00205 -0.02925 0.02983 -0.00770 2.00949 A46 2.19028 0.01406 0.07440 0.02994 0.09741 2.28769 A47 2.03166 -0.02599 -0.05061 -0.07120 -0.12330 1.90835 A48 1.91062 0.01894 0.01412 0.11289 0.11587 2.02649 A49 1.78052 0.02485 0.06763 0.03854 0.11184 1.89237 D1 -0.71801 -0.01096 -0.01869 -0.11098 -0.12845 -0.84645 D2 -3.00887 -0.00430 -0.01240 -0.04034 -0.05145 -3.06032 D3 1.06803 -0.00081 0.00031 -0.02907 -0.02572 1.04231 D4 2.84388 -0.01213 -0.02785 -0.14410 -0.17283 2.67105 D5 0.55302 -0.00546 -0.02155 -0.07346 -0.09584 0.45719 D6 -1.65326 -0.00198 -0.00884 -0.06219 -0.07011 -1.72337 D7 0.01055 0.00085 0.00317 0.01253 0.01502 0.02558 D8 -2.55209 0.00060 -0.00280 -0.03682 -0.04430 -2.59638 D9 2.71245 0.00240 0.01224 0.04900 0.06285 2.77530 D10 0.14981 0.00215 0.00627 -0.00035 0.00353 0.15334 D11 0.70996 0.00821 0.01139 0.07593 0.08598 0.79594 D12 -1.48855 0.01641 0.05244 0.12495 0.17923 -1.30932 D13 2.89855 0.00612 0.00409 0.06777 0.07391 2.97246 D14 3.07532 -0.00011 -0.00309 0.00208 -0.00351 3.07181 D15 0.87680 0.00809 0.03795 0.05109 0.08974 0.96655 D16 -1.01928 -0.00220 -0.01039 -0.00608 -0.01557 -1.03486 D17 -1.04515 -0.00320 -0.01229 -0.01335 -0.02953 -1.07467 D18 3.03953 0.00500 0.02875 0.03566 0.06372 3.10325 D19 1.14344 -0.00529 -0.01959 -0.02151 -0.04159 1.10185 D20 -1.02274 -0.00232 -0.00808 0.01299 0.00410 -1.01865 D21 3.12583 -0.00279 -0.01181 0.00917 -0.00313 3.12270 D22 1.11771 -0.00436 -0.01176 -0.00708 -0.01968 1.09802 D23 0.98384 0.00488 0.01332 0.03181 0.04585 1.02968 D24 -1.15077 0.00441 0.00959 0.02800 0.03862 -1.11215 D25 3.12429 0.00284 0.00963 0.01175 0.02206 -3.13683 D26 3.04301 0.00309 0.01038 0.02947 0.03948 3.08249 D27 0.90840 0.00262 0.00665 0.02565 0.03225 0.94065 D28 -1.09972 0.00105 0.00670 0.00940 0.01570 -1.08403 D29 0.71464 0.01177 0.02243 0.09966 0.11927 0.83392 D30 -3.09823 0.02103 0.05209 0.19497 0.24397 -2.85425 D31 3.02419 0.00349 0.00903 0.01445 0.02338 3.04757 D32 -0.78868 0.01274 0.03870 0.10976 0.14807 -0.64061 D33 -1.06526 0.00044 -0.00183 0.00439 -0.00039 -1.06564 D34 1.40506 0.00970 0.02783 0.09970 0.12431 1.52937 D35 -0.66058 -0.01475 -0.02760 -0.12673 -0.15250 -0.81308 D36 1.26247 -0.00303 -0.00621 -0.06285 -0.06997 1.19250 D37 -2.88095 -0.00911 -0.01291 -0.09867 -0.11337 -2.99432 D38 -3.07402 -0.00448 -0.01129 -0.02617 -0.03511 -3.10913 D39 -1.15097 0.00724 0.01011 0.03771 0.04742 -1.10355 D40 0.98879 0.00116 0.00340 0.00188 0.00402 0.99281 D41 1.13064 -0.00478 -0.01291 -0.03361 -0.04421 1.08643 D42 3.05369 0.00695 0.00848 0.03027 0.03832 3.09201 D43 -1.08974 0.00086 0.00177 -0.00556 -0.00508 -1.09482 D44 3.10040 0.00388 0.01005 0.01016 0.02105 3.12145 D45 -1.15293 0.00367 0.00580 0.01621 0.02299 -1.12994 D46 0.93425 0.00504 0.00948 0.02502 0.03512 0.96936 D47 1.03365 -0.00132 -0.00310 0.00367 -0.00080 1.03284 D48 3.06351 -0.00153 -0.00735 0.00972 0.00113 3.06464 D49 -1.13251 -0.00015 -0.00366 0.01853 0.01326 -1.11925 D50 -0.92637 -0.00300 -0.00640 -0.02990 -0.03643 -0.96280 D51 1.10349 -0.00321 -0.01066 -0.02386 -0.03450 1.06899 D52 -3.09252 -0.00184 -0.00697 -0.01505 -0.02237 -3.11489 D53 -0.04429 0.00471 0.01589 0.03310 0.04734 0.00305 D54 -2.10956 -0.00031 -0.00568 0.00202 -0.00495 -2.11452 D55 2.20505 -0.00347 -0.00930 -0.01733 -0.02893 2.17612 D56 2.22853 0.00033 0.00420 -0.01524 -0.01240 2.21612 D57 0.16325 -0.00470 -0.01737 -0.04632 -0.06469 0.09856 D58 -1.80532 -0.00786 -0.02099 -0.06567 -0.08867 -1.89399 D59 -2.21805 0.00939 0.03117 0.05525 0.08630 -2.13175 D60 1.99986 0.00437 0.00960 0.02417 0.03401 2.03387 D61 0.03129 0.00121 0.00598 0.00482 0.01004 0.04132 D62 -1.74204 0.00582 0.01897 0.08201 0.10307 -1.63897 D63 1.89067 -0.00390 -0.02726 -0.00713 -0.03543 1.85524 D64 2.26285 0.01413 0.04818 0.14894 0.20135 2.46420 D65 -0.38761 0.00441 0.00194 0.05981 0.06285 -0.32477 D66 0.26882 0.00909 0.03503 0.10458 0.14393 0.41274 D67 -2.38165 -0.00063 -0.01120 0.01544 0.00542 -2.37623 D68 1.81644 -0.01550 -0.04212 -0.16198 -0.20752 1.60892 D69 -1.94981 0.00263 0.02390 0.00676 0.02637 -1.92344 D70 -2.41311 -0.01410 -0.04230 -0.14244 -0.18779 -2.60090 D71 0.10383 0.00403 0.02371 0.02630 0.04609 0.14992 D72 -0.39122 -0.00879 -0.02935 -0.11308 -0.14498 -0.53621 D73 2.12572 0.00934 0.03667 0.05566 0.08890 2.21462 D74 0.07074 -0.00197 -0.00705 -0.01613 -0.02305 0.04769 D75 2.14236 -0.00071 -0.00768 0.00407 -0.00366 2.13870 D76 -2.02177 -0.00075 0.00268 -0.01220 -0.00944 -2.03121 D77 -2.05972 0.00011 0.00430 -0.00803 -0.00360 -2.06332 D78 0.01190 0.00137 0.00366 0.01218 0.01578 0.02769 D79 2.13096 0.00132 0.01402 -0.00409 0.01000 2.14097 D80 2.09957 -0.00013 -0.00728 0.00631 -0.00109 2.09848 D81 -2.11199 0.00113 -0.00792 0.02652 0.01830 -2.09369 D82 0.00707 0.00108 0.00244 0.01025 0.01252 0.01959 D83 0.42557 0.00609 0.03339 -0.02796 0.00719 0.43276 D84 -2.29800 -0.00759 -0.04131 -0.09956 -0.12959 -2.42759 D85 -0.33468 -0.00611 -0.03631 0.00568 -0.03139 -0.36606 D86 2.27750 0.01055 0.04813 0.13177 0.17254 2.45004 Item Value Threshold Converged? Maximum Force 0.027210 0.000450 NO RMS Force 0.007728 0.000300 NO Maximum Displacement 0.426618 0.001800 NO RMS Displacement 0.078174 0.001200 NO Predicted change in Energy=-6.014307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477728 -0.022711 0.399733 2 6 0 0.976808 -0.041510 0.769029 3 6 0 -0.077178 2.340188 0.304440 4 6 0 -1.014434 1.200326 0.180448 5 6 0 1.854979 0.802070 -0.143876 6 6 0 1.258943 2.189098 -0.428241 7 1 0 -0.476687 3.339578 0.038306 8 1 0 1.432191 -1.045575 0.869013 9 6 0 0.375444 2.210559 1.810621 10 1 0 1.111812 3.016866 2.021343 11 1 0 -0.538490 2.392128 2.426003 12 6 0 0.945864 0.824129 2.087462 13 1 0 1.990997 0.868641 2.479038 14 1 0 0.319333 0.275734 2.830710 15 6 0 2.138831 0.215671 -1.516544 16 6 0 1.124205 2.205510 -1.955998 17 8 0 3.043772 -0.457606 -1.963023 18 8 0 1.191963 3.121330 -2.755144 19 8 0 1.398242 0.913345 -2.464670 20 1 0 2.893469 0.864842 0.325487 21 1 0 1.967324 3.017812 -0.163443 22 1 0 -1.095814 -0.893729 0.671299 23 1 0 -2.084906 1.314608 0.434317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500802 0.000000 3 C 2.398502 2.645602 0.000000 4 C 1.353499 2.419427 1.480914 0.000000 5 C 2.533238 1.521909 2.509985 2.915016 0.000000 6 C 2.931495 2.547286 1.531297 2.552726 1.536219 7 H 3.381659 3.752114 1.108700 2.210379 3.450913 8 H 2.216814 1.107031 3.749710 3.391779 2.149066 9 C 2.775969 2.553109 1.578053 2.368501 2.827176 10 H 3.794112 3.307595 2.195301 3.348079 3.185246 11 H 3.152921 3.311236 2.171759 2.586393 3.855030 12 C 2.364780 1.577516 2.554255 2.760615 2.409532 13 H 3.348525 2.186569 3.342406 3.798177 2.627282 14 H 2.575660 2.187109 3.286523 3.107683 3.388716 15 C 3.251972 2.576874 3.569349 3.713813 1.519425 16 C 3.616714 3.535052 2.563404 3.185682 2.405714 17 O 4.262946 3.451026 4.765434 4.879778 2.511834 18 O 4.756690 4.740215 3.403227 4.144410 3.554894 19 O 3.549686 3.397965 3.446842 3.591659 2.367927 20 H 3.486865 2.166055 3.316901 3.924957 1.141361 21 H 3.942109 3.348146 2.204105 3.508902 2.218675 22 H 1.102021 2.243120 3.410340 2.152353 3.499631 23 H 2.091086 3.365291 2.258241 1.106084 4.014934 6 7 8 9 10 6 C 0.000000 7 H 2.133936 0.000000 8 H 3.489411 4.854221 0.000000 9 C 2.406976 2.267579 3.550458 0.000000 10 H 2.589848 2.561232 4.234848 1.112103 0.000000 11 H 3.379156 2.569549 4.257417 1.116664 1.810399 12 C 2.879222 3.542623 2.284060 1.524535 2.200001 13 H 3.275940 4.260536 2.562942 2.203982 2.365866 14 H 3.894174 4.221174 2.613918 2.187985 2.965958 15 C 2.419301 4.360882 2.789437 4.261354 4.627970 16 C 1.533774 2.797537 4.317996 3.840324 4.059273 17 O 3.542063 5.551356 3.311091 5.336616 5.628463 18 O 2.507592 3.261194 5.527686 4.726776 4.778301 19 O 2.407072 3.958138 3.866777 4.583339 4.962979 20 H 2.234599 4.191031 2.465857 3.218233 3.268246 21 H 1.121913 2.473343 4.226517 2.661329 2.346315 22 H 4.032082 4.324915 2.540267 3.619290 4.689241 23 H 3.562312 2.616046 4.257863 2.958085 3.954155 11 12 13 14 15 11 H 0.000000 12 C 2.185529 0.000000 13 H 2.953325 1.116967 0.000000 14 H 2.319218 1.116108 1.808224 0.000000 15 C 5.239149 3.844769 4.051283 4.713045 0.000000 16 C 4.690556 4.276633 4.712546 5.223450 2.276411 17 O 6.341697 4.738195 4.753858 5.562394 1.213080 18 O 5.510942 5.365494 5.754105 6.329349 3.297506 19 O 5.464103 4.575425 4.979318 5.441658 1.390743 20 H 4.303848 2.626667 2.335005 3.639968 2.093795 21 H 3.657296 3.304875 3.406201 4.381760 3.116455 22 H 3.766490 3.020762 3.987765 2.834315 4.059600 23 H 2.742128 3.486980 4.581786 3.549975 4.780531 16 17 18 19 20 16 C 0.000000 17 O 3.282830 0.000000 18 O 1.217354 4.106755 0.000000 19 O 1.415463 2.199755 2.236543 0.000000 20 H 3.183215 2.647402 4.180567 3.165918 0.000000 21 H 2.141013 4.059034 2.707178 3.169903 2.394175 22 H 4.629951 4.926055 5.752836 4.395467 4.373389 23 H 4.099477 5.932227 4.916785 4.549447 4.999835 21 22 23 21 H 0.000000 22 H 5.037833 0.000000 23 H 4.436078 2.431299 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357503 -0.603938 1.442527 2 6 0 1.052943 -1.326254 0.162719 3 6 0 1.085198 1.315859 0.030777 4 6 0 1.389425 0.746890 1.363753 5 6 0 -0.156276 -0.778001 -0.581199 6 6 0 -0.157681 0.755835 -0.666714 7 1 0 1.016013 2.420685 -0.030789 8 1 0 0.948308 -2.425127 0.246663 9 6 0 2.241899 0.695725 -0.845425 10 1 0 2.105178 1.041078 -1.893667 11 1 0 3.194368 1.123895 -0.449939 12 6 0 2.247749 -0.824946 -0.737106 13 1 0 2.142123 -1.319055 -1.733256 14 1 0 3.192870 -1.188134 -0.267492 15 6 0 -1.511882 -1.132575 0.006390 16 6 0 -1.472384 1.143442 0.021604 17 8 0 -2.306204 -2.023163 -0.211485 18 8 0 -2.224932 2.082493 -0.162263 19 8 0 -2.043504 -0.004299 0.621643 20 1 0 -0.189143 -1.269241 -1.610911 21 1 0 -0.233639 1.121823 -1.724529 22 1 0 1.876382 -1.156685 2.242330 23 1 0 2.085702 1.258291 2.054470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605180 0.8174926 0.6420738 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0923856019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.114863100157 A.U. after 14 cycles Convg = 0.3520D-08 -V/T = 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145354 -0.000467675 0.005723305 2 6 -0.009878845 0.029414418 0.003980114 3 6 0.025373874 0.000410742 0.017276890 4 6 -0.004952481 -0.018498480 0.016901749 5 6 0.023315530 -0.014888846 -0.003614077 6 6 -0.016950411 -0.009625092 -0.023421659 7 1 -0.008249984 0.002279612 0.004044007 8 1 -0.002782831 -0.004399789 0.005917110 9 6 -0.008857581 0.004693374 -0.007034151 10 1 0.003049229 0.000412161 0.002761116 11 1 0.000813956 0.000047840 0.004347212 12 6 0.006178296 -0.011714254 -0.004157378 13 1 -0.000377040 0.003353608 0.002019380 14 1 -0.000646638 0.001182660 0.002420543 15 6 -0.007509745 0.025366809 0.009822652 16 6 0.026996408 -0.011483609 0.013258654 17 8 0.004536039 -0.022488692 -0.001266497 18 8 -0.016024554 -0.001009651 -0.003821663 19 8 -0.008693040 0.016521908 -0.017332991 20 1 -0.008791040 0.004465375 0.001062738 21 1 -0.001844387 -0.000686319 0.002816765 22 1 0.004515664 -0.001822665 -0.011392300 23 1 0.000634229 0.008936563 -0.020311522 ------------------------------------------------------------------- Cartesian Forces: Max 0.029414418 RMS 0.011361125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016331514 RMS 0.004317403 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.47D-02 DEPred=-6.01D-02 R= 9.10D-01 SS= 1.41D+00 RLast= 8.83D-01 DXNew= 1.4270D+00 2.6488D+00 Trust test= 9.10D-01 RLast= 8.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00469 0.00668 0.00808 0.00956 Eigenvalues --- 0.01481 0.01889 0.01999 0.02247 0.02711 Eigenvalues --- 0.03364 0.03627 0.04155 0.04223 0.04408 Eigenvalues --- 0.04777 0.04913 0.04971 0.05070 0.05287 Eigenvalues --- 0.05898 0.06197 0.07127 0.07616 0.07977 Eigenvalues --- 0.08059 0.08390 0.08996 0.09352 0.09514 Eigenvalues --- 0.12459 0.12782 0.13066 0.14743 0.15009 Eigenvalues --- 0.16628 0.18665 0.19391 0.20701 0.21737 Eigenvalues --- 0.23207 0.24092 0.24696 0.25924 0.27261 Eigenvalues --- 0.27979 0.30320 0.31294 0.31465 0.31501 Eigenvalues --- 0.31562 0.31582 0.31582 0.31613 0.33340 Eigenvalues --- 0.33771 0.33983 0.37183 0.37479 0.38937 Eigenvalues --- 0.41412 0.43168 0.84581 RFO step: Lambda=-3.27556970D-02 EMin= 3.48123689D-03 Quartic linear search produced a step of 0.55649. Iteration 1 RMS(Cart)= 0.09439450 RMS(Int)= 0.01230845 Iteration 2 RMS(Cart)= 0.01544120 RMS(Int)= 0.00343498 Iteration 3 RMS(Cart)= 0.00022028 RMS(Int)= 0.00342628 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00342628 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00342628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 -0.00408 0.03297 -0.04564 -0.01126 2.82485 R2 2.55774 -0.00729 0.00672 -0.03023 -0.02037 2.53738 R3 2.08252 -0.00390 0.00388 -0.01660 -0.01272 2.06980 R4 2.87599 0.00139 0.01180 0.00115 0.01504 2.89103 R5 2.09199 0.00338 0.00830 0.00695 0.01525 2.10723 R6 2.98107 -0.00206 -0.08472 0.03326 -0.05345 2.92762 R7 2.79852 0.00494 0.02589 0.00000 0.02697 2.82549 R8 2.89373 -0.00088 0.01172 -0.00658 0.00512 2.89885 R9 2.09514 0.00406 0.00476 0.01193 0.01669 2.11183 R10 2.98209 -0.00144 -0.10940 0.05410 -0.05752 2.92457 R11 2.09020 -0.00435 -0.00345 -0.01319 -0.01664 2.07355 R12 2.90303 -0.00665 0.02654 -0.03160 -0.00191 2.90113 R13 2.87130 -0.00127 -0.01467 0.00447 -0.01165 2.85965 R14 2.15686 -0.00732 0.00233 -0.02326 -0.02094 2.13592 R15 2.89841 -0.00505 -0.01026 -0.01431 -0.02324 2.87517 R16 2.12011 -0.00101 0.00554 -0.00533 0.00021 2.12032 R17 2.10157 0.00284 0.00443 0.00760 0.01203 2.11360 R18 2.11019 0.00174 0.00533 0.00294 0.00827 2.11846 R19 2.88095 0.00287 0.01655 -0.01064 -0.00032 2.88064 R20 2.11076 0.00049 0.00469 -0.00135 0.00334 2.11410 R21 2.10914 0.00139 0.00558 0.00146 0.00704 2.11618 R22 2.29239 0.01633 -0.00122 0.03338 0.03216 2.32455 R23 2.62812 0.01365 -0.04717 0.12012 0.07273 2.70085 R24 2.30047 0.00086 -0.01097 -0.00561 -0.01658 2.28389 R25 2.67484 -0.00884 0.00153 -0.06536 -0.06342 2.61142 A1 2.02138 -0.00067 -0.02570 -0.00279 -0.02933 1.99206 A2 2.06353 0.00064 0.01988 0.00965 0.02760 2.09114 A3 2.13143 0.00119 0.01420 0.02600 0.03729 2.16872 A4 1.98743 -0.00243 0.00359 -0.03159 -0.04086 1.94658 A5 2.01779 -0.00334 -0.03029 -0.02614 -0.05532 1.96247 A6 1.75155 0.00533 0.04197 0.03741 0.08253 1.83408 A7 1.89605 -0.00039 -0.01123 0.00522 -0.00595 1.89010 A8 1.78082 0.00535 0.03148 0.04216 0.07546 1.85629 A9 2.01560 -0.00337 -0.02291 -0.01900 -0.04354 1.97206 A10 2.02219 -0.00611 -0.00917 -0.05881 -0.07868 1.94351 A11 2.03271 -0.00240 -0.03909 -0.01961 -0.05947 1.97324 A12 1.77033 0.00416 0.03326 0.03276 0.06949 1.83983 A13 1.86345 0.00104 -0.00033 0.01347 0.00959 1.87305 A14 1.77043 0.00681 0.04379 0.04456 0.09185 1.86228 A15 1.98943 -0.00233 -0.01264 -0.00377 -0.01942 1.97000 A16 2.01638 -0.00162 -0.02220 -0.00119 -0.02677 1.98961 A17 2.02633 0.00821 0.07252 0.04013 0.11180 2.13813 A18 2.11037 -0.00390 -0.02543 0.01407 -0.01875 2.09162 A19 1.96884 -0.00276 -0.03079 -0.01882 -0.05056 1.91828 A20 2.02170 -0.00029 0.00401 -0.01743 -0.01985 2.00185 A21 1.88475 0.00023 -0.00872 0.01065 0.00140 1.88616 A22 1.82731 -0.00109 -0.02030 -0.00385 -0.02667 1.80064 A23 1.96004 -0.00005 0.01708 -0.00568 0.01239 1.97243 A24 1.79544 0.00458 0.05013 0.03927 0.09036 1.88580 A25 1.91671 0.00036 -0.01471 0.00850 -0.01009 1.90662 A26 1.98110 -0.00018 0.01250 -0.00978 0.00188 1.98298 A27 1.94455 -0.00259 -0.02873 -0.01229 -0.03996 1.90460 A28 1.80095 0.00170 0.03870 -0.01057 0.03051 1.83146 A29 1.95871 -0.00063 0.00911 -0.00421 0.00513 1.96384 A30 1.85736 0.00168 -0.00905 0.02879 0.01742 1.87479 A31 1.88726 0.00245 -0.00879 0.02954 0.02097 1.90824 A32 1.85239 0.00384 0.00788 0.03308 0.04103 1.89342 A33 1.93408 -0.00347 0.00430 -0.02587 -0.02299 1.91109 A34 1.89612 -0.00098 0.00107 -0.00827 -0.00825 1.88787 A35 1.95756 -0.00060 -0.00375 -0.01338 -0.01660 1.94096 A36 1.93267 -0.00090 -0.00023 -0.01149 -0.01116 1.92151 A37 1.93328 -0.00167 -0.01521 -0.00316 -0.01952 1.91376 A38 1.87183 0.00308 0.01528 0.02120 0.03651 1.90834 A39 1.87334 0.00174 0.00529 0.01690 0.02215 1.89549 A40 1.95791 -0.00141 0.00255 -0.01823 -0.01528 1.94263 A41 1.93663 -0.00109 -0.00604 -0.01116 -0.01650 1.92013 A42 1.88744 -0.00036 -0.00056 -0.00304 -0.00478 1.88266 A43 2.32686 -0.00161 0.04131 -0.02075 0.01126 2.33813 A44 1.89949 0.00062 -0.00870 0.02808 0.01536 1.91485 A45 2.00949 0.00283 -0.00429 0.02728 0.01323 2.02272 A46 2.28769 0.00403 0.05421 0.00934 0.04804 2.33573 A47 1.90835 0.00577 -0.06862 0.08328 0.00917 1.91753 A48 2.02649 -0.00621 0.06448 -0.05123 -0.00379 2.02270 A49 1.89237 -0.00680 0.06224 -0.07761 -0.00886 1.88351 D1 -0.84645 -0.00761 -0.07148 -0.06027 -0.13013 -0.97658 D2 -3.06032 -0.00174 -0.02863 -0.01453 -0.04336 -3.10368 D3 1.04231 0.00050 -0.01431 -0.00301 -0.01476 1.02755 D4 2.67105 -0.01098 -0.09618 -0.15425 -0.25123 2.41982 D5 0.45719 -0.00512 -0.05333 -0.10850 -0.16446 0.29272 D6 -1.72337 -0.00288 -0.03901 -0.09699 -0.13587 -1.85923 D7 0.02558 -0.00040 0.00836 -0.00431 0.00315 0.02873 D8 -2.59638 -0.00405 -0.02465 -0.10508 -0.13874 -2.73513 D9 2.77530 0.00297 0.03497 0.08948 0.12722 2.90252 D10 0.15334 -0.00069 0.00196 -0.01129 -0.01468 0.13867 D11 0.79594 0.00647 0.04784 0.05275 0.09855 0.89449 D12 -1.30932 0.01041 0.09974 0.08675 0.18490 -1.12443 D13 2.97246 0.00468 0.04113 0.04039 0.08178 3.05424 D14 3.07181 -0.00042 -0.00195 -0.00432 -0.00893 3.06288 D15 0.96655 0.00352 0.04994 0.02968 0.07741 1.04396 D16 -1.03486 -0.00221 -0.00867 -0.01669 -0.02570 -1.06055 D17 -1.07467 -0.00163 -0.01643 -0.00126 -0.02122 -1.09589 D18 3.10325 0.00232 0.03546 0.03274 0.06513 -3.11480 D19 1.10185 -0.00341 -0.02315 -0.01362 -0.03798 1.06387 D20 -1.01865 -0.00029 0.00228 0.00392 0.00482 -1.01382 D21 3.12270 0.00047 -0.00174 0.01454 0.01231 3.13501 D22 1.09802 -0.00152 -0.01095 -0.00091 -0.01321 1.08481 D23 1.02968 0.00058 0.02551 -0.00404 0.02253 1.05221 D24 -1.11215 0.00135 0.02149 0.00658 0.03002 -1.08213 D25 -3.13683 -0.00065 0.01228 -0.00888 0.00450 -3.13234 D26 3.08249 0.00194 0.02197 0.02035 0.04107 3.12356 D27 0.94065 0.00270 0.01795 0.03097 0.04856 0.98921 D28 -1.08403 0.00071 0.00873 0.01552 0.02304 -1.06099 D29 0.83392 0.00750 0.06638 0.05546 0.11779 0.95171 D30 -2.85425 0.01526 0.13577 0.16947 0.29762 -2.55664 D31 3.04757 0.00068 0.01301 -0.00165 0.01455 3.06212 D32 -0.64061 0.00843 0.08240 0.11236 0.19438 -0.44623 D33 -1.06564 -0.00059 -0.00022 0.00639 0.00442 -1.06123 D34 1.52937 0.00717 0.06918 0.12040 0.18425 1.71362 D35 -0.81308 -0.00770 -0.08486 -0.05254 -0.13419 -0.94726 D36 1.19250 -0.00547 -0.03894 -0.06606 -0.10161 1.09089 D37 -2.99432 -0.00531 -0.06309 -0.04454 -0.10658 -3.10090 D38 -3.10913 -0.00023 -0.01954 0.01131 -0.00625 -3.11538 D39 -1.10355 0.00200 0.02639 -0.00221 0.02633 -1.07722 D40 0.99281 0.00216 0.00224 0.01931 0.02136 1.01417 D41 1.08643 -0.00118 -0.02460 -0.01047 -0.03466 1.05177 D42 3.09201 0.00105 0.02132 -0.02399 -0.00208 3.08992 D43 -1.09482 0.00121 -0.00283 -0.00247 -0.00705 -1.10187 D44 3.12145 -0.00193 0.01172 -0.03104 -0.01790 3.10355 D45 -1.12994 0.00009 0.01279 -0.00944 0.00552 -1.12442 D46 0.96936 -0.00059 0.01954 -0.01755 0.00368 0.97305 D47 1.03284 0.00085 -0.00045 0.00544 0.00257 1.03541 D48 3.06464 0.00286 0.00063 0.02705 0.02599 3.09063 D49 -1.11925 0.00218 0.00738 0.01894 0.02416 -1.09509 D50 -0.96280 -0.00333 -0.02027 -0.03461 -0.05494 -1.01774 D51 1.06899 -0.00132 -0.01920 -0.01300 -0.03152 1.03747 D52 -3.11489 -0.00200 -0.01245 -0.02111 -0.03335 3.13494 D53 0.00305 0.00230 0.02634 0.01051 0.03552 0.03857 D54 -2.11452 0.00138 -0.00276 0.02374 0.02104 -2.09348 D55 2.17612 -0.00124 -0.01610 -0.00214 -0.01945 2.15667 D56 2.21612 -0.00062 -0.00690 -0.02633 -0.03497 2.18115 D57 0.09856 -0.00154 -0.03600 -0.01309 -0.04945 0.04911 D58 -1.89399 -0.00416 -0.04934 -0.03898 -0.08995 -1.98393 D59 -2.13175 0.00411 0.04803 0.01490 0.06176 -2.06999 D60 2.03387 0.00319 0.01893 0.02813 0.04728 2.08115 D61 0.04132 0.00057 0.00559 0.00225 0.00679 0.04811 D62 -1.63897 0.00453 0.05736 0.12755 0.18558 -1.45339 D63 1.85524 -0.00279 -0.01972 -0.00534 -0.02603 1.82921 D64 2.46420 0.00912 0.11205 0.16630 0.27978 2.74398 D65 -0.32477 0.00180 0.03497 0.03341 0.06816 -0.25660 D66 0.41274 0.00771 0.08009 0.15780 0.23858 0.65133 D67 -2.37623 0.00039 0.00302 0.02491 0.02697 -2.34926 D68 1.60892 -0.00811 -0.11548 -0.11352 -0.23162 1.37730 D69 -1.92344 0.00166 0.01467 0.00657 0.02066 -1.90279 D70 -2.60090 -0.00670 -0.10450 -0.11486 -0.22340 -2.82430 D71 0.14992 0.00306 0.02565 0.00523 0.02888 0.17880 D72 -0.53621 -0.00592 -0.08068 -0.11225 -0.19472 -0.73093 D73 2.21462 0.00385 0.04947 0.00784 0.05756 2.27217 D74 0.04769 -0.00112 -0.01283 -0.00231 -0.01450 0.03319 D75 2.13870 0.00070 -0.00204 0.01025 0.00827 2.14697 D76 -2.03121 -0.00151 -0.00525 -0.01418 -0.01917 -2.05038 D77 -2.06332 -0.00141 -0.00201 -0.01274 -0.01427 -2.07759 D78 0.02769 0.00041 0.00878 -0.00018 0.00850 0.03619 D79 2.14097 -0.00180 0.00557 -0.02461 -0.01895 2.12202 D80 2.09848 0.00091 -0.00061 0.01533 0.01493 2.11341 D81 -2.09369 0.00273 0.01018 0.02788 0.03770 -2.05599 D82 0.01959 0.00052 0.00697 0.00345 0.01025 0.02984 D83 0.43276 -0.00152 0.00400 -0.05345 -0.04976 0.38301 D84 -2.42759 -0.00644 -0.07212 -0.14842 -0.21831 -2.64590 D85 -0.36606 -0.00025 -0.01747 0.03702 0.01968 -0.34638 D86 2.45004 0.00996 0.09602 0.14663 0.23424 2.68428 Item Value Threshold Converged? Maximum Force 0.016332 0.000450 NO RMS Force 0.004317 0.000300 NO Maximum Displacement 0.612903 0.001800 NO RMS Displacement 0.106215 0.001200 NO Predicted change in Energy=-3.411819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393261 -0.013410 0.325437 2 6 0 1.016446 0.028552 0.820944 3 6 0 -0.002950 2.335457 0.368633 4 6 0 -0.934893 1.195754 0.107590 5 6 0 1.922017 0.815636 -0.128233 6 6 0 1.299067 2.186238 -0.428652 7 1 0 -0.442010 3.328926 0.105726 8 1 0 1.450897 -0.989603 0.955337 9 6 0 0.376269 2.222332 1.864797 10 1 0 1.108840 3.027096 2.122997 11 1 0 -0.548164 2.381074 2.478761 12 6 0 0.956383 0.839687 2.139490 13 1 0 1.982963 0.909521 2.578605 14 1 0 0.307721 0.289697 2.868035 15 6 0 2.083770 0.201888 -1.501954 16 6 0 1.095795 2.202574 -1.936398 17 8 0 2.808119 -0.678402 -1.964070 18 8 0 0.914103 3.080458 -2.746937 19 8 0 1.313444 0.939604 -2.453305 20 1 0 2.945805 0.889758 0.344949 21 1 0 1.986006 3.035808 -0.173147 22 1 0 -0.968446 -0.942710 0.397727 23 1 0 -2.018979 1.365373 0.109983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494845 0.000000 3 C 2.381467 2.562336 0.000000 4 C 1.342722 2.383057 1.495187 0.000000 5 C 2.500729 1.529869 2.502446 2.891720 0.000000 6 C 2.875948 2.509377 1.534008 2.501838 1.535210 7 H 3.349904 3.678465 1.117530 2.189374 3.458322 8 H 2.179597 1.115100 3.676128 3.344616 2.157537 9 C 2.821409 2.512395 1.547614 2.420906 2.887958 10 H 3.838256 3.270343 2.189117 3.404780 3.258811 11 H 3.224028 3.275778 2.179904 2.678992 3.917756 12 C 2.416630 1.549229 2.508701 2.798630 2.464872 13 H 3.402206 2.190806 3.295622 3.834284 2.709151 14 H 2.654817 2.181987 3.244790 3.159919 3.443862 15 C 3.085675 2.562241 3.522160 3.562405 1.513261 16 C 3.499110 3.512208 2.556964 3.052092 2.423984 17 O 3.991602 3.386175 4.735711 4.670586 2.527375 18 O 4.552000 4.696209 3.332084 3.888344 3.605956 19 O 3.397423 3.411587 3.412423 3.417428 2.406593 20 H 3.459112 2.165797 3.284169 3.899974 1.130282 21 H 3.899644 3.312378 2.177145 3.463562 2.221548 22 H 1.095290 2.249947 3.417515 2.158317 3.423915 23 H 2.142527 3.392103 2.252184 1.097277 3.986278 6 7 8 9 10 6 C 0.000000 7 H 2.150034 0.000000 8 H 3.467628 4.791099 0.000000 9 C 2.472401 2.233486 3.506917 0.000000 10 H 2.693351 2.562347 4.196939 1.118469 0.000000 11 H 3.450113 2.557536 4.204584 1.121039 1.813719 12 C 2.919929 3.505425 2.234517 1.524367 2.192777 13 H 3.337861 4.224825 2.554362 2.194188 2.335764 14 H 3.930366 4.174848 2.569411 2.178591 2.947919 15 C 2.388593 4.329268 2.803294 4.281677 4.698144 16 C 1.521474 2.793525 4.321831 3.868745 4.142305 17 O 3.583421 5.559323 3.234476 5.384085 5.772554 18 O 2.514412 3.168353 5.528144 4.721624 4.874118 19 O 2.377713 3.916518 3.919129 4.601053 5.034086 20 H 2.234069 4.181394 2.477766 3.269282 3.332282 21 H 1.122023 2.461493 4.214706 2.721435 2.458001 22 H 3.951561 4.313846 2.483214 3.738722 4.801149 23 H 3.460257 2.518410 4.277917 3.090463 4.073917 11 12 13 14 15 11 H 0.000000 12 C 2.180514 0.000000 13 H 2.929513 1.118734 0.000000 14 H 2.293017 1.119835 1.809527 0.000000 15 C 5.246143 3.864958 4.142688 4.717930 0.000000 16 C 4.714668 4.299971 4.779571 5.230940 2.273231 17 O 6.353250 4.751076 4.882446 5.526160 1.230099 18 O 5.471314 5.375872 5.849515 6.299520 3.347277 19 O 5.465226 4.607737 5.076345 5.454403 1.429229 20 H 4.357178 2.679680 2.432422 3.699395 2.151121 21 H 3.726031 3.351321 3.477534 4.427928 3.131515 22 H 3.943967 3.148912 4.110694 3.041357 3.772918 23 H 2.967500 3.639783 4.724133 3.765297 4.559011 16 17 18 19 20 16 C 0.000000 17 O 3.351543 0.000000 18 O 1.208580 4.281262 0.000000 19 O 1.381904 2.256401 2.197487 0.000000 20 H 3.217229 2.794576 4.299620 3.239955 0.000000 21 H 2.143784 4.204597 2.788434 3.169469 2.407315 22 H 4.427419 4.462106 5.442314 4.108346 4.322278 23 H 3.819738 5.637338 4.439197 4.225726 4.993045 21 22 23 21 H 0.000000 22 H 4.988315 0.000000 23 H 4.348611 2.552187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122746 -0.612825 1.469108 2 6 0 1.064981 -1.283913 0.134617 3 6 0 1.083213 1.275744 0.018890 4 6 0 1.152869 0.728188 1.408464 5 6 0 -0.129193 -0.796152 -0.687900 6 6 0 -0.141434 0.738360 -0.732533 7 1 0 1.027786 2.391534 -0.009631 8 1 0 1.002010 -2.394047 0.218783 9 6 0 2.330736 0.716695 -0.706549 10 1 0 2.322746 1.056497 -1.772122 11 1 0 3.246181 1.135220 -0.213068 12 6 0 2.334524 -0.804789 -0.612921 13 1 0 2.366268 -1.274399 -1.627823 14 1 0 3.235495 -1.151641 -0.045495 15 6 0 -1.482083 -1.134775 -0.100549 16 6 0 -1.467184 1.138406 -0.102267 17 8 0 -2.202406 -2.131346 -0.134122 18 8 0 -2.129478 2.149260 -0.116648 19 8 0 -2.062190 0.035368 0.479912 20 1 0 -0.064646 -1.267507 -1.713179 21 1 0 -0.133892 1.137856 -1.780999 22 1 0 1.376462 -1.195541 2.361146 23 1 0 1.559123 1.346134 2.219092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3349654 0.8464624 0.6509235 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0996573932 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.142996202381 A.U. after 14 cycles Convg = 0.2924D-08 -V/T = 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005076106 -0.003758478 0.007910165 2 6 0.005568842 -0.001710707 -0.000769754 3 6 0.003741661 0.008411575 -0.002644833 4 6 -0.007377081 0.000107079 0.015926122 5 6 0.009235357 -0.005071378 -0.003922899 6 6 -0.005164805 0.009755722 -0.000353838 7 1 -0.003596306 0.000494663 0.003908872 8 1 -0.000704998 -0.002275633 0.004258784 9 6 -0.001508622 0.002332252 -0.004342418 10 1 -0.000012178 -0.000747587 0.000309394 11 1 0.001475226 0.000650157 -0.000265096 12 6 0.002751770 -0.003857766 -0.002303521 13 1 -0.000520436 0.000837814 -0.000269266 14 1 0.000887499 -0.000188583 0.000021622 15 6 0.002906431 -0.008522471 -0.019584448 16 6 0.004765626 -0.011824626 0.025615108 17 8 -0.022521191 0.017590059 0.011016417 18 8 -0.011063967 0.021733623 -0.014418279 19 8 0.024320994 -0.026144530 0.002090709 20 1 -0.003906636 0.002448789 -0.002551389 21 1 0.001095039 -0.001236767 0.001617682 22 1 0.003219011 -0.002204162 -0.007139037 23 1 0.001484868 0.003180955 -0.014110098 ------------------------------------------------------------------- Cartesian Forces: Max 0.026144530 RMS 0.008937015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029988173 RMS 0.004431453 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.81D-02 DEPred=-3.41D-02 R= 8.25D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.4000D+00 3.0153D+00 Trust test= 8.25D-01 RLast= 1.01D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00432 0.00609 0.00685 0.00832 Eigenvalues --- 0.01127 0.01782 0.01933 0.02051 0.02881 Eigenvalues --- 0.03251 0.03721 0.04304 0.04391 0.04582 Eigenvalues --- 0.04834 0.04940 0.05024 0.05301 0.05367 Eigenvalues --- 0.05681 0.06049 0.07371 0.07599 0.07793 Eigenvalues --- 0.08021 0.08073 0.08534 0.09083 0.09402 Eigenvalues --- 0.12498 0.13224 0.13453 0.14939 0.15344 Eigenvalues --- 0.16736 0.19125 0.20501 0.20916 0.22484 Eigenvalues --- 0.23992 0.24698 0.25018 0.26075 0.27532 Eigenvalues --- 0.28018 0.30266 0.31200 0.31459 0.31480 Eigenvalues --- 0.31580 0.31582 0.31585 0.31611 0.33190 Eigenvalues --- 0.33746 0.33800 0.37178 0.37255 0.39130 Eigenvalues --- 0.42849 0.52524 0.84743 RFO step: Lambda=-2.17618035D-02 EMin= 3.18840442D-03 Quartic linear search produced a step of 0.30715. Iteration 1 RMS(Cart)= 0.07188581 RMS(Int)= 0.00538354 Iteration 2 RMS(Cart)= 0.00582642 RMS(Int)= 0.00177098 Iteration 3 RMS(Cart)= 0.00004368 RMS(Int)= 0.00177039 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00177039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82485 0.00457 -0.00346 0.00928 0.00648 2.83133 R2 2.53738 0.00746 -0.00626 0.01386 0.00999 2.54737 R3 2.06980 -0.00029 -0.00391 -0.00228 -0.00618 2.06361 R4 2.89103 0.00132 0.00462 0.00472 0.01021 2.90124 R5 2.10723 0.00232 0.00468 0.00705 0.01174 2.11897 R6 2.92762 -0.00166 -0.01642 -0.01366 -0.03108 2.89654 R7 2.82549 0.00399 0.00828 0.00911 0.01862 2.84411 R8 2.89885 -0.00052 0.00157 -0.00055 0.00025 2.89911 R9 2.11183 0.00093 0.00513 0.00337 0.00850 2.12032 R10 2.92457 -0.00256 -0.01767 -0.01732 -0.03569 2.88888 R11 2.07355 -0.00101 -0.00511 -0.00370 -0.00882 2.06474 R12 2.90113 0.00367 -0.00059 0.01300 0.01303 2.91415 R13 2.85965 -0.00088 -0.00358 -0.00022 -0.00370 2.85595 R14 2.13592 -0.00445 -0.00643 -0.01234 -0.01877 2.11715 R15 2.87517 -0.00420 -0.00714 -0.01184 -0.01884 2.85633 R16 2.12032 0.00010 0.00006 0.00082 0.00089 2.12121 R17 2.11360 -0.00047 0.00370 -0.00127 0.00242 2.11603 R18 2.11846 -0.00127 0.00254 -0.00407 -0.00153 2.11692 R19 2.88064 0.00607 -0.00010 0.01369 0.01107 2.89171 R20 2.11410 -0.00053 0.00103 -0.00210 -0.00108 2.11302 R21 2.11618 -0.00041 0.00216 -0.00154 0.00062 2.11680 R22 2.32455 -0.02999 0.00988 -0.06917 -0.05929 2.26526 R23 2.70085 -0.01977 0.02234 -0.11081 -0.08905 2.61180 R24 2.28389 0.02712 -0.00509 0.06790 0.06281 2.34669 R25 2.61142 0.01887 -0.01948 0.08155 0.06190 2.67332 A1 1.99206 -0.00058 -0.00901 0.00287 -0.00692 1.98513 A2 2.09114 -0.00006 0.00848 0.00468 0.00707 2.09821 A3 2.16872 0.00143 0.01145 0.02105 0.02627 2.19499 A4 1.94658 -0.00079 -0.01255 -0.01729 -0.03383 1.91275 A5 1.96247 -0.00015 -0.01699 0.00192 -0.01479 1.94768 A6 1.83408 0.00111 0.02535 0.00768 0.03496 1.86905 A7 1.89010 0.00121 -0.00183 0.01676 0.01455 1.90465 A8 1.85629 -0.00145 0.02318 -0.00292 0.02160 1.87789 A9 1.97206 -0.00007 -0.01337 -0.00761 -0.02186 1.95021 A10 1.94351 -0.00129 -0.02417 -0.01913 -0.04593 1.89759 A11 1.97324 -0.00119 -0.01826 -0.00408 -0.02298 1.95026 A12 1.83983 0.00171 0.02135 0.00999 0.03331 1.87313 A13 1.87305 0.00207 0.00295 0.01892 0.02062 1.89367 A14 1.86228 -0.00201 0.02821 -0.00921 0.02019 1.88247 A15 1.97000 0.00053 -0.00597 0.00198 -0.00536 1.96464 A16 1.98961 -0.00020 -0.00822 0.00482 -0.00568 1.98393 A17 2.13813 0.00316 0.03434 0.03297 0.06042 2.19855 A18 2.09162 -0.00120 -0.00576 0.00789 -0.00739 2.08423 A19 1.91828 -0.00066 -0.01553 -0.00386 -0.02062 1.89766 A20 2.00185 -0.00299 -0.00610 -0.02629 -0.03189 1.96996 A21 1.88616 0.00092 0.00043 0.00615 0.00653 1.89269 A22 1.80064 0.00276 -0.00819 0.02362 0.01329 1.81393 A23 1.97243 -0.00133 0.00381 -0.01082 -0.00616 1.96627 A24 1.88580 0.00123 0.02775 0.01064 0.03800 1.92379 A25 1.90662 0.00250 -0.00310 0.01387 0.01004 1.91666 A26 1.98298 0.00018 0.00058 -0.00933 -0.00954 1.97344 A27 1.90460 -0.00102 -0.01227 -0.00156 -0.01334 1.89126 A28 1.83146 -0.00411 0.00937 -0.02893 -0.01912 1.81233 A29 1.96384 0.00013 0.00158 0.00237 0.00383 1.96767 A30 1.87479 0.00224 0.00535 0.02278 0.02845 1.90323 A31 1.90824 0.00021 0.00644 0.00133 0.00780 1.91604 A32 1.89342 0.00004 0.01260 0.00474 0.01729 1.91071 A33 1.91109 0.00039 -0.00706 0.00401 -0.00342 1.90767 A34 1.88787 -0.00020 -0.00253 -0.00456 -0.00756 1.88031 A35 1.94096 -0.00044 -0.00510 -0.00712 -0.01204 1.92892 A36 1.92151 -0.00001 -0.00343 0.00180 -0.00150 1.92001 A37 1.91376 0.00116 -0.00600 0.00974 0.00308 1.91684 A38 1.90834 -0.00008 0.01121 0.00068 0.01198 1.92032 A39 1.89549 -0.00037 0.00680 -0.00218 0.00481 1.90030 A40 1.94263 -0.00060 -0.00469 -0.00684 -0.01138 1.93125 A41 1.92013 -0.00024 -0.00507 0.00041 -0.00438 1.91575 A42 1.88266 0.00012 -0.00147 -0.00193 -0.00388 1.87877 A43 2.33813 -0.00012 0.00346 -0.00552 -0.00431 2.33382 A44 1.91485 0.00371 0.00472 0.02897 0.03027 1.94512 A45 2.02272 -0.00350 0.00406 -0.02151 -0.01978 2.00294 A46 2.33573 -0.00433 0.01475 -0.01981 -0.00839 2.32734 A47 1.91753 -0.00055 0.00282 0.01578 0.01419 1.93172 A48 2.02270 0.00494 -0.00116 0.00501 0.00050 2.02320 A49 1.88351 -0.00036 -0.00272 0.01226 0.00755 1.89106 D1 -0.97658 -0.00027 -0.03997 -0.00720 -0.04674 -1.02333 D2 -3.10368 -0.00115 -0.01332 -0.01773 -0.03141 -3.13509 D3 1.02755 -0.00173 -0.00453 -0.01464 -0.01879 1.00876 D4 2.41982 -0.00363 -0.07717 -0.12445 -0.20182 2.21800 D5 0.29272 -0.00451 -0.05051 -0.13498 -0.18648 0.10624 D6 -1.85923 -0.00508 -0.04173 -0.13189 -0.17387 -2.03310 D7 0.02873 -0.00042 0.00097 -0.00631 -0.00537 0.02336 D8 -2.73513 -0.00510 -0.04262 -0.13686 -0.18650 -2.92163 D9 2.90252 0.00284 0.03908 0.11401 0.15620 3.05872 D10 0.13867 -0.00184 -0.00451 -0.01654 -0.02494 0.11373 D11 0.89449 0.00138 0.03027 0.01718 0.04684 0.94133 D12 -1.12443 0.00021 0.05679 0.00633 0.06273 -1.06170 D13 3.05424 -0.00008 0.02512 0.00535 0.03053 3.08477 D14 3.06288 0.00151 -0.00274 0.01982 0.01603 3.07891 D15 1.04396 0.00034 0.02378 0.00897 0.03192 1.07588 D16 -1.06055 0.00005 -0.00789 0.00799 -0.00028 -1.06083 D17 -1.09589 0.00127 -0.00652 0.01833 0.01072 -1.08517 D18 -3.11480 0.00010 0.02000 0.00748 0.02661 -3.08819 D19 1.06387 -0.00020 -0.01167 0.00650 -0.00559 1.05828 D20 -1.01382 0.00093 0.00148 0.01702 0.01803 -0.99579 D21 3.13501 0.00098 0.00378 0.01883 0.02243 -3.12574 D22 1.08481 0.00110 -0.00406 0.02201 0.01749 1.10230 D23 1.05221 -0.00011 0.00692 -0.00039 0.00701 1.05923 D24 -1.08213 -0.00006 0.00922 0.00141 0.01141 -1.07072 D25 -3.13234 0.00006 0.00138 0.00460 0.00647 -3.12586 D26 3.12356 0.00039 0.01261 0.01395 0.02607 -3.13356 D27 0.98921 0.00045 0.01491 0.01576 0.03046 1.01968 D28 -1.06099 0.00057 0.00708 0.01894 0.02552 -1.03547 D29 0.95171 -0.00040 0.03618 0.00378 0.03875 0.99046 D30 -2.55664 0.00516 0.09141 0.13650 0.22299 -2.33365 D31 3.06212 0.00051 0.00447 0.01148 0.01795 3.08006 D32 -0.44623 0.00607 0.05970 0.14420 0.20219 -0.24404 D33 -1.06123 0.00164 0.00136 0.01840 0.01984 -1.04139 D34 1.71362 0.00720 0.05659 0.15112 0.20408 1.91770 D35 -0.94726 0.00012 -0.04122 0.00675 -0.03390 -0.98117 D36 1.09089 -0.00324 -0.03121 -0.02591 -0.05696 1.03393 D37 -3.10090 -0.00099 -0.03274 -0.00413 -0.03643 -3.13733 D38 -3.11538 0.00102 -0.00192 0.01120 0.00971 -3.10566 D39 -1.07722 -0.00235 0.00809 -0.02146 -0.01334 -1.09056 D40 1.01417 -0.00010 0.00656 0.00032 0.00719 1.02136 D41 1.05177 0.00037 -0.01065 0.00368 -0.00710 1.04467 D42 3.08992 -0.00300 -0.00064 -0.02899 -0.03015 3.05977 D43 -1.10187 -0.00075 -0.00217 -0.00720 -0.00962 -1.11149 D44 3.10355 -0.00084 -0.00550 -0.01557 -0.02055 3.08301 D45 -1.12442 -0.00094 0.00170 -0.01759 -0.01508 -1.13950 D46 0.97305 -0.00068 0.00113 -0.01016 -0.00843 0.96461 D47 1.03541 0.00075 0.00079 0.00587 0.00581 1.04123 D48 3.09063 0.00066 0.00798 0.00385 0.01128 3.10191 D49 -1.09509 0.00091 0.00742 0.01128 0.01793 -1.07717 D50 -1.01774 -0.00081 -0.01687 -0.01252 -0.02951 -1.04725 D51 1.03747 -0.00090 -0.00968 -0.01454 -0.02404 1.01343 D52 3.13494 -0.00065 -0.01024 -0.00711 -0.01740 3.11754 D53 0.03857 -0.00077 0.01091 -0.01419 -0.00354 0.03503 D54 -2.09348 0.00006 0.00646 0.00624 0.01350 -2.07997 D55 2.15667 -0.00023 -0.00597 -0.00492 -0.01091 2.14576 D56 2.18115 -0.00304 -0.01074 -0.03346 -0.04374 2.13741 D57 0.04911 -0.00221 -0.01519 -0.01303 -0.02670 0.02241 D58 -1.98393 -0.00250 -0.02763 -0.02419 -0.05111 -2.03504 D59 -2.06999 -0.00058 0.01897 -0.01201 0.00656 -2.06343 D60 2.08115 0.00025 0.01452 0.00842 0.02360 2.10475 D61 0.04811 -0.00005 0.00208 -0.00274 -0.00081 0.04730 D62 -1.45339 0.00196 0.05700 0.08700 0.14413 -1.30926 D63 1.82921 0.00127 -0.00800 0.06986 0.06274 1.89195 D64 2.74398 0.00253 0.08593 0.09002 0.17704 2.92102 D65 -0.25660 0.00184 0.02094 0.07288 0.09565 -0.16096 D66 0.65133 0.00209 0.07328 0.08550 0.15861 0.80994 D67 -2.34926 0.00140 0.00828 0.06837 0.07722 -2.27204 D68 1.37730 -0.00315 -0.07114 -0.07404 -0.14500 1.23230 D69 -1.90279 -0.00215 0.00634 -0.06352 -0.05602 -1.95881 D70 -2.82430 -0.00266 -0.06862 -0.08104 -0.15009 -2.97439 D71 0.17880 -0.00167 0.00887 -0.07052 -0.06111 0.11769 D72 -0.73093 -0.00353 -0.05981 -0.08210 -0.14190 -0.87283 D73 2.27217 -0.00254 0.01768 -0.07158 -0.05292 2.21925 D74 0.03319 -0.00003 -0.00445 -0.00516 -0.00931 0.02388 D75 2.14697 0.00025 0.00254 -0.00223 0.00034 2.14731 D76 -2.05038 -0.00014 -0.00589 -0.00876 -0.01443 -2.06481 D77 -2.07759 -0.00028 -0.00438 -0.00489 -0.00910 -2.08669 D78 0.03619 0.00001 0.00261 -0.00197 0.00055 0.03674 D79 2.12202 -0.00039 -0.00582 -0.00849 -0.01422 2.10780 D80 2.11341 0.00026 0.00458 0.00423 0.00889 2.12230 D81 -2.05599 0.00054 0.01158 0.00715 0.01854 -2.03746 D82 0.02984 0.00015 0.00315 0.00063 0.00377 0.03361 D83 0.38301 -0.00402 -0.01528 -0.12731 -0.14217 0.24083 D84 -2.64590 -0.00475 -0.06705 -0.14155 -0.20741 -2.85332 D85 -0.34638 0.00253 0.00605 0.11568 0.12260 -0.22378 D86 2.68428 0.00260 0.07195 0.12170 0.19350 2.87778 Item Value Threshold Converged? Maximum Force 0.029988 0.000450 NO RMS Force 0.004431 0.000300 NO Maximum Displacement 0.454619 0.001800 NO RMS Displacement 0.073733 0.001200 NO Predicted change in Energy=-1.629078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351774 -0.006928 0.295050 2 6 0 1.040339 0.050950 0.845960 3 6 0 0.017181 2.351552 0.408094 4 6 0 -0.900629 1.205132 0.078723 5 6 0 1.945861 0.823968 -0.123330 6 6 0 1.307870 2.198946 -0.407027 7 1 0 -0.447572 3.341431 0.156917 8 1 0 1.463966 -0.974917 1.005570 9 6 0 0.380698 2.232848 1.888220 10 1 0 1.113492 3.033403 2.163846 11 1 0 -0.538055 2.381951 2.511573 12 6 0 0.974438 0.847723 2.153718 13 1 0 1.995686 0.935443 2.600537 14 1 0 0.330811 0.293321 2.883890 15 6 0 2.035845 0.176513 -1.485954 16 6 0 1.067826 2.185160 -1.899283 17 8 0 2.605429 -0.790190 -1.907848 18 8 0 0.724388 3.055790 -2.715471 19 8 0 1.355944 0.910002 -2.439866 20 1 0 2.965222 0.907247 0.333992 21 1 0 1.989373 3.054091 -0.153507 22 1 0 -0.863058 -0.966457 0.193096 23 1 0 -1.954342 1.404324 -0.130591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498276 0.000000 3 C 2.389840 2.555650 0.000000 4 C 1.348009 2.384984 1.505038 0.000000 5 C 2.478822 1.535269 2.517088 2.878996 0.000000 6 C 2.848370 2.501087 1.534141 2.470038 1.542103 7 H 3.352576 3.676401 1.122027 2.185211 3.484922 8 H 2.176868 1.121312 3.676352 3.347084 2.177757 9 C 2.844521 2.506414 1.528728 2.443825 2.912217 10 H 3.857851 3.261472 2.179332 3.427390 3.287190 11 H 3.264111 3.270957 2.175738 2.726742 3.942063 12 C 2.438014 1.532782 2.495004 2.819437 2.475717 13 H 3.422558 2.184847 3.275158 3.849795 2.726603 14 H 2.694098 2.171481 3.234849 3.196374 3.454467 15 C 2.984351 2.538626 3.520400 3.482693 1.511304 16 C 3.411101 3.477351 2.540774 2.957665 2.403705 17 O 3.769789 3.277268 4.683285 4.496690 2.495003 18 O 4.427370 4.670405 3.279139 3.724666 3.632109 19 O 3.352137 3.410898 3.461390 3.394482 2.392016 20 H 3.440886 2.168071 3.283665 3.885706 1.120347 21 H 3.879692 3.304309 2.167602 3.438706 2.230751 22 H 1.092018 2.254832 3.439510 2.174924 3.346009 23 H 2.177390 3.428321 2.252627 1.092612 3.943152 6 7 8 9 10 6 C 0.000000 7 H 2.169074 0.000000 8 H 3.477529 4.796358 0.000000 9 C 2.475672 2.216393 3.498900 0.000000 10 H 2.709888 2.561165 4.187012 1.119753 0.000000 11 H 3.458201 2.544247 4.188640 1.120227 1.809119 12 C 2.914515 3.496842 2.209050 1.530225 2.190123 13 H 3.333913 4.210650 2.544823 2.190627 2.317413 14 H 3.926345 4.163320 2.533882 2.180737 2.939235 15 C 2.405050 4.345468 2.803663 4.284049 4.725844 16 C 1.511503 2.803811 4.310590 3.849623 4.150979 17 O 3.587626 5.536638 3.134496 5.338382 5.781387 18 O 2.530523 3.115396 5.535316 4.689278 4.894859 19 O 2.407513 3.988458 3.928818 4.629616 5.075606 20 H 2.228097 4.195685 2.499465 3.294330 3.361222 21 H 1.122494 2.473384 4.225212 2.725972 2.477443 22 H 3.884952 4.328030 2.464797 3.828306 4.877447 23 H 3.368957 2.470911 4.316999 3.196007 4.162926 11 12 13 14 15 11 H 0.000000 12 C 2.183930 0.000000 13 H 2.918929 1.118164 0.000000 14 H 2.292580 1.120164 1.806771 0.000000 15 C 5.241101 3.850236 4.156561 4.692155 0.000000 16 C 4.698216 4.268990 4.761418 5.196248 2.267722 17 O 6.282933 4.673244 4.865710 5.413745 1.198723 18 O 5.419392 5.352297 5.862765 6.256115 3.394388 19 O 5.501873 4.609819 5.080903 5.456516 1.382107 20 H 4.380589 2.697808 2.465364 3.717393 2.170235 21 H 3.733941 3.349842 3.474690 4.427015 3.171440 22 H 4.085683 3.242172 4.193497 3.201989 3.539665 23 H 3.153198 3.755746 4.825105 3.942505 4.389319 16 17 18 19 20 16 C 0.000000 17 O 3.349180 0.000000 18 O 1.241817 4.356849 0.000000 19 O 1.414662 2.175985 2.253714 0.000000 20 H 3.196982 2.834888 4.351644 3.206879 0.000000 21 H 2.156855 4.270332 2.857245 3.197778 2.408086 22 H 4.247241 4.058994 5.211355 3.921422 4.264545 23 H 3.587684 5.363399 4.072412 4.066337 4.966391 21 22 23 21 H 0.000000 22 H 4.941792 0.000000 23 H 4.274944 2.629882 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983317 -0.634641 1.469755 2 6 0 1.049985 -1.281957 0.120175 3 6 0 1.097024 1.271777 0.033100 4 6 0 1.024859 0.712092 1.428337 5 6 0 -0.119036 -0.790132 -0.745012 6 6 0 -0.102996 0.751703 -0.768812 7 1 0 1.066084 2.393377 0.033085 8 1 0 1.006077 -2.399836 0.196051 9 6 0 2.367598 0.719959 -0.613542 10 1 0 2.430923 1.062858 -1.677617 11 1 0 3.264684 1.117408 -0.073006 12 6 0 2.348341 -0.808509 -0.542803 13 1 0 2.439956 -1.251811 -1.565242 14 1 0 3.217869 -1.170628 0.063463 15 6 0 -1.468933 -1.130913 -0.157061 16 6 0 -1.432656 1.136514 -0.161715 17 8 0 -2.105951 -2.143193 -0.076854 18 8 0 -2.042757 2.213158 -0.058159 19 8 0 -2.106142 -0.005786 0.331070 20 1 0 -0.017137 -1.238641 -1.766596 21 1 0 -0.040757 1.168956 -1.809013 22 1 0 1.002607 -1.246248 2.374226 23 1 0 1.183473 1.375774 2.281664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3230802 0.8731782 0.6601403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3861769987 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.152509435067 A.U. after 13 cycles Convg = 0.9966D-08 -V/T = 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006876743 0.006414499 0.002197927 2 6 0.005489035 -0.009980938 -0.003172610 3 6 -0.006547701 0.004384710 -0.010581236 4 6 -0.000179331 -0.003516079 0.012357797 5 6 -0.000488760 -0.000279591 0.005581525 6 6 0.001784949 0.006085832 -0.001747943 7 1 -0.000556176 -0.001058456 0.003143518 8 1 -0.000534389 0.000857362 0.001701287 9 6 0.003116306 -0.001990543 0.002649422 10 1 -0.000273951 -0.000358810 -0.000126120 11 1 0.000410670 0.000405542 -0.000801734 12 6 -0.000733219 0.002852432 0.002166397 13 1 0.000415846 0.000173904 -0.000456470 14 1 0.000609456 -0.000314409 -0.000003824 15 6 -0.014900873 0.025999998 0.023004611 16 6 -0.013882265 0.020973428 -0.034314550 17 8 0.025161821 -0.046954734 -0.012829390 18 8 0.011694649 -0.035991257 0.031895655 19 8 -0.008075507 0.033972610 -0.007974408 20 1 0.000746856 0.001492842 -0.002133073 21 1 0.001761560 -0.001899077 -0.000693219 22 1 0.000835595 -0.001219525 -0.002496755 23 1 0.001022173 -0.000049739 -0.007366806 ------------------------------------------------------------------- Cartesian Forces: Max 0.046954734 RMS 0.012481194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054337602 RMS 0.006383638 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.51D-03 DEPred=-1.63D-02 R= 5.84D-01 SS= 1.41D+00 RLast= 8.14D-01 DXNew= 4.0363D+00 2.4419D+00 Trust test= 5.84D-01 RLast= 8.14D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00394 0.00506 0.00674 0.00779 Eigenvalues --- 0.01040 0.01663 0.01869 0.02012 0.02937 Eigenvalues --- 0.03218 0.03738 0.04324 0.04453 0.04587 Eigenvalues --- 0.04929 0.05024 0.05047 0.05329 0.05411 Eigenvalues --- 0.05712 0.06079 0.07408 0.07651 0.07794 Eigenvalues --- 0.08022 0.08058 0.08482 0.09139 0.09243 Eigenvalues --- 0.12337 0.13323 0.14290 0.15087 0.15857 Eigenvalues --- 0.16453 0.19184 0.20468 0.21611 0.22598 Eigenvalues --- 0.23979 0.24801 0.25391 0.26129 0.27712 Eigenvalues --- 0.28076 0.30246 0.31189 0.31466 0.31490 Eigenvalues --- 0.31560 0.31581 0.31582 0.31615 0.33071 Eigenvalues --- 0.33739 0.33822 0.37173 0.37250 0.39025 Eigenvalues --- 0.42777 0.83137 0.97564 RFO step: Lambda=-1.14844740D-02 EMin= 3.02921878D-03 Quartic linear search produced a step of -0.14030. Iteration 1 RMS(Cart)= 0.03019885 RMS(Int)= 0.00184303 Iteration 2 RMS(Cart)= 0.00195660 RMS(Int)= 0.00075637 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00075636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83133 0.00450 -0.00091 0.01652 0.01568 2.84701 R2 2.54737 -0.00167 -0.00140 0.00309 0.00189 2.54926 R3 2.06361 0.00091 0.00087 0.00212 0.00299 2.06660 R4 2.90124 0.00154 -0.00143 0.00671 0.00482 2.90606 R5 2.11897 -0.00074 -0.00165 0.00106 -0.00059 2.11838 R6 2.89654 0.00216 0.00436 -0.00767 -0.00313 2.89341 R7 2.84411 0.00078 -0.00261 0.00579 0.00328 2.84739 R8 2.89911 0.00259 -0.00004 0.00699 0.00694 2.90605 R9 2.12032 -0.00141 -0.00119 -0.00243 -0.00362 2.11671 R10 2.88888 0.00324 0.00501 -0.00832 -0.00314 2.88573 R11 2.06474 0.00042 0.00124 0.00016 0.00140 2.06613 R12 2.91415 0.00451 -0.00183 0.02007 0.01758 2.93173 R13 2.85595 0.00206 0.00052 0.00318 0.00355 2.85950 R14 2.11715 -0.00008 0.00263 -0.00312 -0.00049 2.11666 R15 2.85633 -0.00067 0.00264 -0.00412 -0.00131 2.85502 R16 2.12121 -0.00053 -0.00012 0.00070 0.00058 2.12178 R17 2.11603 -0.00047 -0.00034 -0.00223 -0.00257 2.11345 R18 2.11692 -0.00073 0.00022 -0.00364 -0.00342 2.11350 R19 2.89171 -0.00007 -0.00155 0.00781 0.00677 2.89848 R20 2.11302 0.00021 0.00015 -0.00045 -0.00030 2.11272 R21 2.11680 -0.00020 -0.00009 -0.00125 -0.00134 2.11547 R22 2.26526 0.05434 0.00832 0.05200 0.06032 2.32558 R23 2.61180 0.02201 0.01249 0.00906 0.02145 2.63326 R24 2.34669 -0.04943 -0.00881 -0.04810 -0.05691 2.28978 R25 2.67332 -0.01479 -0.00869 -0.01759 -0.02624 2.64708 A1 1.98513 0.00096 0.00097 0.00646 0.00756 1.99270 A2 2.09821 -0.00077 -0.00099 -0.00269 -0.00484 2.09337 A3 2.19499 -0.00006 -0.00369 0.00690 0.00206 2.19705 A4 1.91275 -0.00001 0.00475 -0.00537 -0.00056 1.91219 A5 1.94768 0.00117 0.00208 0.00853 0.01034 1.95802 A6 1.86905 -0.00076 -0.00491 0.00005 -0.00494 1.86411 A7 1.90465 0.00046 -0.00204 0.01599 0.01409 1.91874 A8 1.87789 -0.00090 -0.00303 -0.01421 -0.01773 1.86015 A9 1.95021 -0.00005 0.00307 -0.00628 -0.00289 1.94732 A10 1.89759 0.00115 0.00644 0.00137 0.00797 1.90555 A11 1.95026 0.00047 0.00322 0.00306 0.00599 1.95625 A12 1.87313 -0.00067 -0.00467 0.00002 -0.00470 1.86843 A13 1.89367 0.00068 -0.00289 0.01551 0.01260 1.90627 A14 1.88247 -0.00175 -0.00283 -0.01809 -0.02129 1.86118 A15 1.96464 0.00008 0.00075 -0.00276 -0.00164 1.96300 A16 1.98393 0.00081 0.00080 0.00554 0.00629 1.99022 A17 2.19855 -0.00063 -0.00848 0.01535 0.00544 2.20399 A18 2.08423 0.00032 0.00104 0.00170 0.00140 2.08563 A19 1.89766 0.00031 0.00289 0.00357 0.00697 1.90463 A20 1.96996 0.00001 0.00447 -0.01143 -0.00654 1.96342 A21 1.89269 0.00051 -0.00092 0.00500 0.00389 1.89658 A22 1.81393 -0.00017 -0.00186 0.00919 0.00616 1.82009 A23 1.96627 0.00020 0.00086 -0.00691 -0.00622 1.96004 A24 1.92379 -0.00087 -0.00533 0.00015 -0.00448 1.91931 A25 1.91666 -0.00060 -0.00141 0.00344 0.00197 1.91863 A26 1.97344 -0.00201 0.00134 -0.00874 -0.00569 1.96775 A27 1.89126 0.00154 0.00187 0.00426 0.00592 1.89718 A28 1.81233 0.00190 0.00268 -0.00025 0.00100 1.81334 A29 1.96767 -0.00074 -0.00054 -0.00366 -0.00395 1.96372 A30 1.90323 -0.00019 -0.00399 0.00442 0.00019 1.90342 A31 1.91604 -0.00032 -0.00109 -0.00638 -0.00752 1.90852 A32 1.91071 -0.00080 -0.00243 -0.00422 -0.00667 1.90404 A33 1.90767 0.00129 0.00048 0.00905 0.00953 1.91720 A34 1.88031 0.00017 0.00106 -0.00167 -0.00063 1.87968 A35 1.92892 -0.00003 0.00169 -0.00241 -0.00067 1.92825 A36 1.92001 -0.00035 0.00021 0.00538 0.00558 1.92559 A37 1.91684 -0.00007 -0.00043 0.00595 0.00553 1.92237 A38 1.92032 -0.00030 -0.00168 -0.00503 -0.00669 1.91363 A39 1.90030 -0.00001 -0.00067 -0.00449 -0.00523 1.89507 A40 1.93125 0.00052 0.00160 -0.00177 -0.00017 1.93108 A41 1.91575 -0.00015 0.00061 0.00508 0.00571 1.92146 A42 1.87877 0.00001 0.00054 0.00009 0.00062 1.87939 A43 2.33382 -0.00358 0.00061 -0.00770 -0.00549 2.32832 A44 1.94512 -0.00671 -0.00425 -0.00369 -0.01157 1.93355 A45 2.00294 0.01024 0.00278 0.00999 0.01451 2.01745 A46 2.32734 -0.00012 0.00118 -0.00748 -0.00504 2.32230 A47 1.93172 0.00305 -0.00199 0.01031 0.00514 1.93686 A48 2.02320 -0.00295 -0.00007 -0.00425 -0.00297 2.02023 A49 1.89106 0.00259 -0.00106 0.03315 0.02729 1.91835 D1 -1.02333 0.00085 0.00656 0.00791 0.01480 -1.00853 D2 -3.13509 -0.00048 0.00441 -0.01415 -0.00955 3.13855 D3 1.00876 -0.00064 0.00264 -0.01166 -0.00904 0.99972 D4 2.21800 -0.00053 0.02831 -0.10180 -0.07316 2.14484 D5 0.10624 -0.00186 0.02616 -0.12386 -0.09750 0.00874 D6 -2.03310 -0.00202 0.02439 -0.12137 -0.09700 -2.13009 D7 0.02336 0.00028 0.00075 -0.00304 -0.00227 0.02109 D8 -2.92163 -0.00270 0.02617 -0.13643 -0.10995 -3.03158 D9 3.05872 0.00171 -0.02191 0.11318 0.09136 -3.13310 D10 0.11373 -0.00127 0.00350 -0.02021 -0.01631 0.09742 D11 0.94133 -0.00173 -0.00657 -0.00168 -0.00838 0.93295 D12 -1.06170 -0.00172 -0.00880 -0.00866 -0.01651 -1.07821 D13 3.08477 -0.00098 -0.00428 -0.00483 -0.00925 3.07553 D14 3.07891 0.00001 -0.00225 0.01573 0.01340 3.09230 D15 1.07588 0.00002 -0.00448 0.00875 0.00526 1.08114 D16 -1.06083 0.00075 0.00004 0.01258 0.01252 -1.04831 D17 -1.08517 -0.00033 -0.00150 0.00894 0.00734 -1.07783 D18 -3.08819 -0.00032 -0.00373 0.00196 -0.00079 -3.08898 D19 1.05828 0.00042 0.00078 0.00579 0.00647 1.06475 D20 -0.99579 0.00137 -0.00253 0.01793 0.01538 -0.98042 D21 -3.12574 0.00097 -0.00315 0.01953 0.01636 -3.10939 D22 1.10230 0.00113 -0.00245 0.02498 0.02248 1.12478 D23 1.05923 0.00049 -0.00098 0.00437 0.00332 1.06255 D24 -1.07072 0.00010 -0.00160 0.00597 0.00431 -1.06642 D25 -3.12586 0.00026 -0.00091 0.01142 0.01043 -3.11543 D26 -3.13356 0.00045 -0.00366 0.01119 0.00762 -3.12593 D27 1.01968 0.00005 -0.00427 0.01279 0.00861 1.02828 D28 -1.03547 0.00022 -0.00358 0.01825 0.01473 -1.02073 D29 0.99046 -0.00082 -0.00544 -0.00595 -0.01167 0.97879 D30 -2.33365 0.00182 -0.03128 0.11953 0.08849 -2.24516 D31 3.08006 0.00106 -0.00252 0.01609 0.01322 3.09329 D32 -0.24404 0.00371 -0.02837 0.14157 0.11338 -0.13066 D33 -1.04139 0.00100 -0.00278 0.01460 0.01175 -1.02963 D34 1.91770 0.00365 -0.02863 0.14008 0.11191 2.02961 D35 -0.98117 0.00106 0.00476 0.01512 0.02004 -0.96113 D36 1.03393 0.00182 0.00799 0.01176 0.01912 1.05306 D37 -3.13733 0.00136 0.00511 0.01469 0.01980 -3.11753 D38 -3.10566 -0.00061 -0.00136 0.00119 -0.00010 -3.10576 D39 -1.09056 0.00014 0.00187 -0.00217 -0.00102 -1.09158 D40 1.02136 -0.00032 -0.00101 0.00076 -0.00034 1.02102 D41 1.04467 -0.00006 0.00100 0.00618 0.00729 1.05196 D42 3.05977 0.00070 0.00423 0.00282 0.00637 3.06614 D43 -1.11149 0.00023 0.00135 0.00575 0.00704 -1.10445 D44 3.08301 -0.00007 0.00288 -0.00712 -0.00418 3.07883 D45 -1.13950 -0.00053 0.00212 -0.01545 -0.01323 -1.15273 D46 0.96461 -0.00065 0.00118 -0.00587 -0.00462 0.95999 D47 1.04123 -0.00017 -0.00082 0.00056 -0.00033 1.04090 D48 3.10191 -0.00062 -0.00158 -0.00776 -0.00939 3.09252 D49 -1.07717 -0.00074 -0.00251 0.00182 -0.00077 -1.07794 D50 -1.04725 0.00010 0.00414 -0.00504 -0.00098 -1.04824 D51 1.01343 -0.00035 0.00337 -0.01337 -0.01004 1.00339 D52 3.11754 -0.00047 0.00244 -0.00378 -0.00143 3.11611 D53 0.03503 -0.00042 0.00050 -0.01204 -0.01160 0.02343 D54 -2.07997 0.00117 -0.00189 -0.00335 -0.00646 -2.08644 D55 2.14576 0.00062 0.00153 -0.00665 -0.00532 2.14044 D56 2.13741 -0.00035 0.00614 -0.01864 -0.01243 2.12498 D57 0.02241 0.00124 0.00375 -0.00995 -0.00730 0.01511 D58 -2.03504 0.00069 0.00717 -0.01325 -0.00615 -2.04119 D59 -2.06343 -0.00140 -0.00092 -0.01637 -0.01725 -2.08068 D60 2.10475 0.00019 -0.00331 -0.00768 -0.01212 2.09263 D61 0.04730 -0.00035 0.00011 -0.01097 -0.01097 0.03633 D62 -1.30926 0.00150 -0.02022 0.09610 0.07533 -1.23393 D63 1.89195 0.00225 -0.00880 0.12743 0.11708 2.00903 D64 2.92102 0.00123 -0.02484 0.09199 0.06657 2.98758 D65 -0.16096 0.00198 -0.01342 0.12332 0.10832 -0.05264 D66 0.80994 0.00154 -0.02225 0.09476 0.07265 0.88259 D67 -2.27204 0.00228 -0.01083 0.12609 0.11440 -2.15763 D68 1.23230 -0.00032 0.02034 -0.06186 -0.04100 1.19130 D69 -1.95881 -0.00094 0.00786 -0.09962 -0.09152 -2.05032 D70 -2.97439 -0.00091 0.02106 -0.06240 -0.04095 -3.01534 D71 0.11769 -0.00153 0.00857 -0.10016 -0.09147 0.02622 D72 -0.87283 -0.00083 0.01991 -0.06465 -0.04491 -0.91774 D73 2.21925 -0.00145 0.00742 -0.10241 -0.09544 2.12382 D74 0.02388 0.00025 0.00131 -0.00591 -0.00468 0.01920 D75 2.14731 0.00016 -0.00005 -0.00943 -0.00951 2.13780 D76 -2.06481 0.00040 0.00202 -0.00723 -0.00526 -2.07006 D77 -2.08669 -0.00016 0.00128 -0.00231 -0.00108 -2.08777 D78 0.03674 -0.00025 -0.00008 -0.00583 -0.00591 0.03083 D79 2.10780 -0.00001 0.00199 -0.00362 -0.00165 2.10615 D80 2.12230 -0.00014 -0.00125 -0.00212 -0.00339 2.11891 D81 -2.03746 -0.00023 -0.00260 -0.00564 -0.00822 -2.04568 D82 0.03361 0.00000 -0.00053 -0.00344 -0.00396 0.02965 D83 0.24083 -0.00254 0.01995 -0.18835 -0.16901 0.07182 D84 -2.85332 -0.00156 0.02910 -0.16286 -0.13484 -2.98816 D85 -0.22378 0.00249 -0.01720 0.17840 0.16240 -0.06137 D86 2.87778 0.00204 -0.02715 0.14768 0.12133 2.99911 Item Value Threshold Converged? Maximum Force 0.054338 0.000450 NO RMS Force 0.006384 0.000300 NO Maximum Displacement 0.183871 0.001800 NO RMS Displacement 0.029962 0.001200 NO Predicted change in Energy=-8.142945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366322 -0.010327 0.315886 2 6 0 1.039635 0.038536 0.855007 3 6 0 -0.000677 2.356788 0.409621 4 6 0 -0.916418 1.201804 0.096898 5 6 0 1.937567 0.819842 -0.118730 6 6 0 1.298195 2.205185 -0.399587 7 1 0 -0.471467 3.344437 0.169705 8 1 0 1.462711 -0.985146 1.027406 9 6 0 0.385078 2.236432 1.882250 10 1 0 1.118868 3.040126 2.139983 11 1 0 -0.525356 2.392334 2.512851 12 6 0 0.988768 0.852271 2.150998 13 1 0 2.018539 0.947135 2.575860 14 1 0 0.363371 0.297996 2.895875 15 6 0 2.022524 0.164951 -1.480207 16 6 0 1.059586 2.198959 -1.891422 17 8 0 2.557910 -0.863871 -1.891749 18 8 0 0.691713 3.047831 -2.673921 19 8 0 1.453244 0.979434 -2.457073 20 1 0 2.960832 0.906746 0.328454 21 1 0 1.984400 3.055625 -0.141610 22 1 0 -0.853073 -0.975025 0.147389 23 1 0 -1.950690 1.399242 -0.197574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506571 0.000000 3 C 2.397022 2.579712 0.000000 4 C 1.349008 2.398764 1.506773 0.000000 5 C 2.487162 1.537819 2.529457 2.887494 0.000000 6 C 2.861995 2.516988 1.537814 2.481488 1.551404 7 H 3.359593 3.698926 1.120113 2.189556 3.501460 8 H 2.191323 1.120999 3.700228 3.362864 2.190228 9 C 2.840075 2.512851 1.527065 2.439637 2.901874 10 H 3.852062 3.266035 2.171286 3.419943 3.271348 11 H 3.259559 3.276890 2.167978 2.721602 3.932423 12 C 2.438848 1.531125 2.504988 2.823337 2.460272 13 H 3.422247 2.178334 3.279778 3.850205 2.698810 14 H 2.698862 2.165593 3.248478 3.207647 3.440677 15 C 2.993870 2.536785 3.531140 3.492808 1.513182 16 C 3.433128 3.494382 2.538478 2.975286 2.411483 17 O 3.762090 3.265604 4.713313 4.504740 2.522560 18 O 4.405759 4.650833 3.234993 3.697478 3.611798 19 O 3.461177 3.467887 3.496988 3.491062 2.393300 20 H 3.451252 2.173027 3.298446 3.895350 1.120088 21 H 3.890405 3.314913 2.175491 3.450838 2.236391 22 H 1.093599 2.260613 3.449104 2.178335 3.328669 23 H 2.181914 3.449854 2.255689 1.093350 3.931980 6 7 8 9 10 6 C 0.000000 7 H 2.180297 0.000000 8 H 3.498798 4.818920 0.000000 9 C 2.457955 2.212273 3.502945 0.000000 10 H 2.679310 2.550248 4.190331 1.118390 0.000000 11 H 3.441317 2.529770 4.191221 1.118416 1.806139 12 C 2.903723 3.502670 2.205263 1.533809 2.191747 13 H 3.309815 4.211504 2.537787 2.193531 2.319485 14 H 3.920630 4.172500 2.519162 2.187565 2.943030 15 C 2.419700 4.364784 2.815002 4.275323 4.710520 16 C 1.510809 2.811493 4.338271 3.833662 4.118653 17 O 3.637655 5.580016 3.120197 5.345666 5.793694 18 O 2.500093 3.086612 5.528035 4.638004 4.832824 19 O 2.399948 4.024639 4.000157 4.642278 5.048879 20 H 2.231669 4.212863 2.512401 3.288899 3.350489 21 H 1.122799 2.492311 4.238701 2.706458 2.440297 22 H 3.878256 4.336343 2.477375 3.854376 4.896980 23 H 3.353448 2.471190 4.340184 3.237649 4.192715 11 12 13 14 15 11 H 0.000000 12 C 2.189818 0.000000 13 H 2.926427 1.118005 0.000000 14 H 2.307118 1.119457 1.806480 0.000000 15 C 5.234257 3.837540 4.130800 4.681942 0.000000 16 C 4.684769 4.261425 4.737432 5.197748 2.287693 17 O 6.285690 4.663813 4.850793 5.393262 1.230642 18 O 5.367824 5.309291 5.808063 6.220291 3.392198 19 O 5.532747 4.633166 5.064683 5.505109 1.393460 20 H 4.374023 2.685828 2.437291 3.702571 2.168395 21 H 3.712815 3.331981 3.439700 4.411186 3.185796 22 H 4.128185 3.278084 4.223544 3.264122 3.495378 23 H 3.219350 3.802024 4.863241 4.017094 4.353740 16 17 18 19 20 16 C 0.000000 17 O 3.409678 0.000000 18 O 1.211700 4.404078 0.000000 19 O 1.400775 2.222083 2.214773 0.000000 20 H 3.195685 2.868228 4.329826 3.168164 0.000000 21 H 2.156618 4.330629 2.843185 3.155006 2.406669 22 H 4.229561 3.975581 5.150682 3.990267 4.256726 23 H 3.545481 5.321596 3.979000 4.107109 4.964102 21 22 23 21 H 0.000000 22 H 4.937702 0.000000 23 H 4.269856 2.638353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996358 -0.654610 1.471387 2 6 0 1.040952 -1.302539 0.111993 3 6 0 1.107831 1.275667 0.054587 4 6 0 1.046442 0.693166 1.442856 5 6 0 -0.125764 -0.782921 -0.744544 6 6 0 -0.093775 0.768077 -0.759887 7 1 0 1.098233 2.395670 0.067009 8 1 0 1.000598 -2.421058 0.174646 9 6 0 2.359128 0.710063 -0.613451 10 1 0 2.407616 1.067282 -1.672149 11 1 0 3.264097 1.097023 -0.082276 12 6 0 2.327636 -0.822661 -0.565139 13 1 0 2.392139 -1.250896 -1.595861 14 1 0 3.202402 -1.207084 0.018116 15 6 0 -1.475712 -1.122638 -0.151288 16 6 0 -1.419645 1.164366 -0.153612 17 8 0 -2.103386 -2.173558 -0.024509 18 8 0 -1.982664 2.228862 -0.019161 19 8 0 -2.157075 0.034167 0.221909 20 1 0 -0.038575 -1.220060 -1.772116 21 1 0 -0.026434 1.186421 -1.799661 22 1 0 0.940189 -1.275057 2.370192 23 1 0 1.124026 1.356166 2.308781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071385 0.8768729 0.6576981 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8880187370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.158116646831 A.U. after 13 cycles Convg = 0.9789D-08 -V/T = 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127484 0.006782020 -0.002081796 2 6 -0.001689647 -0.002543643 -0.004016110 3 6 -0.002545174 -0.002089294 -0.007078878 4 6 0.004440872 -0.004081210 0.005483805 5 6 -0.005555039 -0.002369750 0.001003575 6 6 -0.001636922 -0.002440075 0.000424556 7 1 -0.000391091 -0.000851552 0.001888728 8 1 -0.001031463 0.001377594 0.000025204 9 6 0.003164834 -0.003199388 0.005042646 10 1 0.000700164 0.000073288 0.000933942 11 1 -0.000184556 -0.000285244 0.000714355 12 6 -0.002124179 0.004277317 0.003093612 13 1 0.000390871 0.000773804 0.000238954 14 1 0.000016367 0.000491197 0.000664122 15 6 0.014003741 -0.011952017 -0.005668477 16 6 0.010675259 -0.010352027 0.009684749 17 8 -0.012591385 0.016696285 0.009044445 18 8 -0.008618642 0.011067406 -0.010908169 19 8 -0.000156860 0.000190220 -0.003133870 20 1 0.000613640 0.001186040 -0.002065200 21 1 0.000963284 -0.002427990 -0.000667250 22 1 0.000262891 0.000182199 0.000673425 23 1 0.001165550 -0.000505181 -0.003296366 ------------------------------------------------------------------- Cartesian Forces: Max 0.016696285 RMS 0.005241360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022460574 RMS 0.002596275 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.61D-03 DEPred=-8.14D-03 R= 6.89D-01 SS= 1.41D+00 RLast= 5.19D-01 DXNew= 4.1067D+00 1.5576D+00 Trust test= 6.89D-01 RLast= 5.19D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00405 0.00516 0.00667 0.00895 Eigenvalues --- 0.01016 0.01612 0.01840 0.01993 0.02908 Eigenvalues --- 0.03230 0.03717 0.04333 0.04464 0.04581 Eigenvalues --- 0.04883 0.04965 0.05013 0.05307 0.05347 Eigenvalues --- 0.05661 0.06119 0.07477 0.07674 0.07866 Eigenvalues --- 0.08070 0.08156 0.08584 0.09097 0.09285 Eigenvalues --- 0.12302 0.13508 0.14546 0.15204 0.15978 Eigenvalues --- 0.16556 0.19131 0.20541 0.21360 0.22707 Eigenvalues --- 0.23981 0.24784 0.25149 0.26160 0.27725 Eigenvalues --- 0.28372 0.30273 0.31223 0.31466 0.31484 Eigenvalues --- 0.31579 0.31582 0.31584 0.31663 0.33137 Eigenvalues --- 0.33738 0.33839 0.37197 0.37247 0.40610 Eigenvalues --- 0.42797 0.82749 1.09904 RFO step: Lambda=-3.89807798D-03 EMin= 3.09189292D-03 Quartic linear search produced a step of -0.09626. Iteration 1 RMS(Cart)= 0.02817333 RMS(Int)= 0.00219720 Iteration 2 RMS(Cart)= 0.00206361 RMS(Int)= 0.00063074 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00063058 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84701 -0.00324 -0.00151 -0.00477 -0.00630 2.84070 R2 2.54926 -0.00700 -0.00018 -0.01404 -0.01413 2.53513 R3 2.06660 -0.00038 -0.00029 0.00103 0.00075 2.06735 R4 2.90606 -0.00075 -0.00046 -0.00097 -0.00139 2.90467 R5 2.11838 -0.00164 0.00006 -0.00660 -0.00654 2.11184 R6 2.89341 0.00459 0.00030 0.04387 0.04420 2.93760 R7 2.84739 -0.00291 -0.00032 -0.00943 -0.00965 2.83774 R8 2.90605 0.00000 -0.00067 0.00234 0.00169 2.90773 R9 2.11671 -0.00099 0.00035 -0.00598 -0.00563 2.11108 R10 2.88573 0.00599 0.00030 0.05680 0.05696 2.94269 R11 2.06613 -0.00031 -0.00013 0.00143 0.00129 2.06742 R12 2.93173 -0.00400 -0.00169 -0.00309 -0.00469 2.92703 R13 2.85950 -0.00264 -0.00034 -0.00423 -0.00404 2.85546 R14 2.11666 -0.00017 0.00005 0.00043 0.00048 2.11714 R15 2.85502 0.00173 0.00013 0.00538 0.00497 2.85998 R16 2.12178 -0.00140 -0.00006 -0.00403 -0.00408 2.11770 R17 2.11345 0.00073 0.00025 -0.00036 -0.00011 2.11334 R18 2.11350 0.00051 0.00033 -0.00109 -0.00076 2.11274 R19 2.89848 -0.00503 -0.00065 -0.01302 -0.01385 2.88463 R20 2.11272 0.00052 0.00003 0.00075 0.00078 2.11350 R21 2.11547 0.00019 0.00013 -0.00098 -0.00085 2.11461 R22 2.32558 -0.02246 -0.00581 -0.01864 -0.02445 2.30113 R23 2.63326 0.00118 -0.00207 0.02624 0.02449 2.65775 R24 2.28978 0.01741 0.00548 0.00629 0.01177 2.30156 R25 2.64708 -0.00049 0.00253 -0.00822 -0.00602 2.64106 A1 1.99270 0.00076 -0.00073 0.00970 0.00900 2.00170 A2 2.09337 -0.00073 0.00047 -0.00811 -0.00748 2.08589 A3 2.19705 -0.00003 -0.00020 -0.00153 -0.00157 2.19548 A4 1.91219 -0.00161 0.00005 -0.00615 -0.00622 1.90597 A5 1.95802 0.00028 -0.00100 0.00960 0.00872 1.96674 A6 1.86411 0.00082 0.00048 -0.00407 -0.00369 1.86042 A7 1.91874 0.00014 -0.00136 0.00864 0.00727 1.92601 A8 1.86015 0.00127 0.00171 -0.01135 -0.00951 1.85064 A9 1.94732 -0.00086 0.00028 0.00176 0.00193 1.94925 A10 1.90555 -0.00133 -0.00077 0.00491 0.00397 1.90953 A11 1.95625 0.00055 -0.00058 0.01075 0.01015 1.96641 A12 1.86843 0.00040 0.00045 -0.00560 -0.00513 1.86330 A13 1.90627 0.00017 -0.00121 0.01066 0.00933 1.91560 A14 1.86118 0.00129 0.00205 -0.01627 -0.01413 1.84705 A15 1.96300 -0.00108 0.00016 -0.00578 -0.00564 1.95736 A16 1.99022 0.00068 -0.00061 0.00974 0.00908 1.99930 A17 2.20399 -0.00081 -0.00052 -0.01514 -0.01577 2.18822 A18 2.08563 0.00020 -0.00013 0.00926 0.00905 2.09468 A19 1.90463 0.00038 -0.00067 0.01427 0.01345 1.91808 A20 1.96342 0.00057 0.00063 0.00542 0.00555 1.96896 A21 1.89658 0.00044 -0.00037 0.01197 0.01185 1.90843 A22 1.82009 -0.00067 -0.00059 0.00005 0.00020 1.82029 A23 1.96004 -0.00015 0.00060 -0.00918 -0.00906 1.95098 A24 1.91931 -0.00059 0.00043 -0.02304 -0.02287 1.89644 A25 1.91863 -0.00094 -0.00019 -0.00197 -0.00214 1.91649 A26 1.96775 0.00018 0.00055 0.00175 0.00200 1.96975 A27 1.89718 0.00093 -0.00057 0.01601 0.01557 1.91275 A28 1.81334 0.00091 -0.00010 0.00008 0.00031 1.81365 A29 1.96372 -0.00051 0.00038 -0.01278 -0.01249 1.95123 A30 1.90342 -0.00062 -0.00002 -0.00437 -0.00455 1.89887 A31 1.90852 0.00069 0.00072 0.00207 0.00284 1.91136 A32 1.90404 0.00069 0.00064 -0.00307 -0.00242 1.90163 A33 1.91720 -0.00079 -0.00092 0.00223 0.00122 1.91842 A34 1.87968 -0.00017 0.00006 0.00025 0.00031 1.87998 A35 1.92825 0.00012 0.00006 -0.00142 -0.00138 1.92686 A36 1.92559 -0.00050 -0.00054 -0.00011 -0.00058 1.92502 A37 1.92237 -0.00081 -0.00053 0.00118 0.00072 1.92309 A38 1.91363 0.00065 0.00064 -0.00410 -0.00351 1.91012 A39 1.89507 0.00066 0.00050 0.00247 0.00296 1.89803 A40 1.93108 -0.00005 0.00002 -0.00385 -0.00388 1.92721 A41 1.92146 -0.00027 -0.00055 0.00314 0.00257 1.92404 A42 1.87939 -0.00014 -0.00006 0.00125 0.00122 1.88061 A43 2.32832 -0.00227 0.00053 -0.00934 -0.01347 2.31485 A44 1.93355 0.00252 0.00111 0.00501 0.00461 1.93816 A45 2.01745 -0.00012 -0.00140 0.01708 0.01088 2.02832 A46 2.32230 0.00033 0.00049 -0.00373 -0.00461 2.31769 A47 1.93686 -0.00007 -0.00049 0.00945 0.00843 1.94530 A48 2.02023 -0.00014 0.00029 0.00102 -0.00005 2.02018 A49 1.91835 -0.00272 -0.00263 -0.01139 -0.01196 1.90639 D1 -1.00853 -0.00087 -0.00142 0.01911 0.01755 -0.99097 D2 3.13855 -0.00009 0.00092 0.00592 0.00675 -3.13788 D3 0.99972 0.00025 0.00087 0.00056 0.00145 1.00117 D4 2.14484 -0.00069 0.00704 0.01371 0.02068 2.16552 D5 0.00874 0.00009 0.00939 0.00052 0.00988 0.01862 D6 -2.13009 0.00043 0.00934 -0.00485 0.00458 -2.12552 D7 0.02109 0.00015 0.00022 -0.00475 -0.00464 0.01644 D8 -3.03158 -0.00082 0.01058 -0.05660 -0.04568 -3.07726 D9 -3.13310 -0.00005 -0.00879 0.00099 -0.00804 -3.14114 D10 0.09742 -0.00101 0.00157 -0.05087 -0.04908 0.04834 D11 0.93295 0.00022 0.00081 -0.00696 -0.00595 0.92700 D12 -1.07821 0.00048 0.00159 -0.01903 -0.01798 -1.09619 D13 3.07553 0.00055 0.00089 -0.00179 -0.00093 3.07460 D14 3.09230 -0.00042 -0.00129 0.00675 0.00569 3.09800 D15 1.08114 -0.00017 -0.00051 -0.00532 -0.00634 1.07480 D16 -1.04831 -0.00009 -0.00121 0.01192 0.01071 -1.03760 D17 -1.07783 -0.00062 -0.00071 0.00691 0.00635 -1.07147 D18 -3.08898 -0.00036 0.00008 -0.00515 -0.00568 -3.09466 D19 1.06475 -0.00028 -0.00062 0.01208 0.01137 1.07612 D20 -0.98042 0.00070 -0.00148 0.01104 0.00953 -0.97089 D21 -3.10939 0.00086 -0.00157 0.01776 0.01618 -3.09321 D22 1.12478 0.00028 -0.00216 0.01714 0.01499 1.13978 D23 1.06255 -0.00014 -0.00032 -0.00362 -0.00397 1.05858 D24 -1.06642 0.00002 -0.00041 0.00310 0.00268 -1.06374 D25 -3.11543 -0.00056 -0.00100 0.00248 0.00150 -3.11394 D26 -3.12593 0.00033 -0.00073 0.00077 -0.00001 -3.12594 D27 1.02828 0.00049 -0.00083 0.00750 0.00664 1.03492 D28 -1.02073 -0.00009 -0.00142 0.00688 0.00546 -1.01527 D29 0.97879 0.00108 0.00112 -0.00935 -0.00825 0.97053 D30 -2.24516 0.00191 -0.00852 0.03730 0.02900 -2.21616 D31 3.09329 0.00074 -0.00127 0.01446 0.01316 3.10644 D32 -0.13066 0.00157 -0.01091 0.06111 0.05041 -0.08025 D33 -1.02963 0.00002 -0.00113 0.01021 0.00899 -1.02064 D34 2.02961 0.00085 -0.01077 0.05686 0.04625 2.07585 D35 -0.96113 -0.00036 -0.00193 0.02517 0.02323 -0.93790 D36 1.05306 0.00029 -0.00184 0.02507 0.02345 1.07650 D37 -3.11753 0.00027 -0.00191 0.03179 0.02992 -3.08761 D38 -3.10576 -0.00030 0.00001 0.00190 0.00187 -3.10390 D39 -1.09158 0.00035 0.00010 0.00181 0.00209 -1.08950 D40 1.02102 0.00033 0.00003 0.00853 0.00856 1.02958 D41 1.05196 0.00013 -0.00070 0.01249 0.01180 1.06375 D42 3.06614 0.00078 -0.00061 0.01239 0.01202 3.07815 D43 -1.10445 0.00076 -0.00068 0.01911 0.01849 -1.08596 D44 3.07883 -0.00079 0.00040 -0.00761 -0.00719 3.07164 D45 -1.15273 -0.00021 0.00127 -0.00789 -0.00659 -1.15932 D46 0.95999 -0.00088 0.00044 -0.00858 -0.00807 0.95193 D47 1.04090 -0.00009 0.00003 -0.00249 -0.00244 1.03846 D48 3.09252 0.00049 0.00090 -0.00277 -0.00184 3.09069 D49 -1.07794 -0.00018 0.00007 -0.00346 -0.00331 -1.08125 D50 -1.04824 -0.00051 0.00009 -0.00171 -0.00161 -1.04985 D51 1.00339 0.00008 0.00097 -0.00199 -0.00101 1.00238 D52 3.11611 -0.00060 0.00014 -0.00268 -0.00249 3.11362 D53 0.02343 0.00004 0.00112 -0.01548 -0.01450 0.00894 D54 -2.08644 -0.00022 0.00062 -0.01660 -0.01594 -2.10238 D55 2.14044 0.00022 0.00051 -0.00507 -0.00460 2.13585 D56 2.12498 0.00052 0.00120 -0.00199 -0.00103 2.12395 D57 0.01511 0.00026 0.00070 -0.00311 -0.00248 0.01263 D58 -2.04119 0.00071 0.00059 0.00842 0.00887 -2.03232 D59 -2.08068 -0.00067 0.00166 -0.03434 -0.03274 -2.11342 D60 2.09263 -0.00093 0.00117 -0.03546 -0.03419 2.05844 D61 0.03633 -0.00049 0.00106 -0.02394 -0.02284 0.01349 D62 -1.23393 0.00178 -0.00725 0.21546 0.20781 -1.02612 D63 2.00903 -0.00011 -0.01127 0.04786 0.03689 2.04592 D64 2.98758 0.00144 -0.00641 0.19559 0.18865 -3.10695 D65 -0.05264 -0.00045 -0.01043 0.02800 0.01773 -0.03491 D66 0.88259 0.00230 -0.00699 0.21816 0.21050 1.09309 D67 -2.15763 0.00041 -0.01101 0.05057 0.03958 -2.11805 D68 1.19130 -0.00118 0.00395 -0.10944 -0.10559 1.08572 D69 -2.05032 0.00042 0.00881 -0.02059 -0.01177 -2.06210 D70 -3.01534 -0.00165 0.00394 -0.11085 -0.10694 -3.12228 D71 0.02622 -0.00005 0.00881 -0.02200 -0.01312 0.01309 D72 -0.91774 -0.00205 0.00432 -0.12782 -0.12346 -1.04120 D73 2.12382 -0.00045 0.00919 -0.03897 -0.02965 2.09417 D74 0.01920 -0.00004 0.00045 -0.00264 -0.00215 0.01705 D75 2.13780 0.00021 0.00092 -0.00954 -0.00862 2.12918 D76 -2.07006 -0.00017 0.00051 -0.00841 -0.00792 -2.07798 D77 -2.08777 -0.00046 0.00010 -0.00574 -0.00559 -2.09336 D78 0.03083 -0.00021 0.00057 -0.01265 -0.01206 0.01877 D79 2.10615 -0.00059 0.00016 -0.01152 -0.01136 2.09480 D80 2.11891 -0.00001 0.00033 -0.00509 -0.00474 2.11417 D81 -2.04568 0.00024 0.00079 -0.01200 -0.01120 -2.05688 D82 0.02965 -0.00014 0.00038 -0.01087 -0.01050 0.01914 D83 0.07182 0.00036 0.01627 -0.04385 -0.02725 0.04457 D84 -2.98816 -0.00099 0.01298 -0.17722 -0.16588 3.12914 D85 -0.06137 -0.00006 -0.01563 0.04177 0.02557 -0.03580 D86 2.99911 0.00127 -0.01168 0.11339 0.10161 3.10072 Item Value Threshold Converged? Maximum Force 0.022461 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.242761 0.001800 NO RMS Displacement 0.028724 0.001200 NO Predicted change in Energy=-2.563634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358057 -0.010662 0.310980 2 6 0 1.044749 0.029903 0.849689 3 6 0 -0.008127 2.355691 0.393280 4 6 0 -0.906819 1.192599 0.085745 5 6 0 1.935337 0.825000 -0.118457 6 6 0 1.303696 2.211403 -0.397869 7 1 0 -0.482934 3.339840 0.160910 8 1 0 1.470208 -0.989140 1.021237 9 6 0 0.385894 2.233926 1.894883 10 1 0 1.116200 3.039627 2.155958 11 1 0 -0.526452 2.385117 2.523152 12 6 0 0.991932 0.858924 2.163632 13 1 0 2.024661 0.962330 2.580323 14 1 0 0.375071 0.304039 2.914470 15 6 0 2.039750 0.181056 -1.481426 16 6 0 1.090467 2.218890 -1.896193 17 8 0 2.429446 -0.912386 -1.849287 18 8 0 0.645422 3.052592 -2.664458 19 8 0 1.503924 1.017035 -2.477443 20 1 0 2.964590 0.916684 0.314432 21 1 0 1.999237 3.047581 -0.127944 22 1 0 -0.845875 -0.976579 0.150169 23 1 0 -1.933381 1.367835 -0.249473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503236 0.000000 3 C 2.393502 2.593481 0.000000 4 C 1.341531 2.396683 1.501669 0.000000 5 C 2.478387 1.537085 2.526250 2.873095 0.000000 6 C 2.863820 2.526340 1.538706 2.481576 1.548920 7 H 3.356184 3.709975 1.117133 2.189971 3.500071 8 H 2.191903 1.117539 3.710485 3.359373 2.192340 9 C 2.846117 2.526705 1.557206 2.455290 2.905061 10 H 3.857672 3.281749 2.199752 3.433642 3.278494 11 H 3.265243 3.288796 2.192232 2.740024 3.933505 12 C 2.451728 1.554514 2.524793 2.834468 2.469635 13 H 3.431323 2.196530 3.294972 3.856101 2.703748 14 H 2.722989 2.187908 3.272998 3.230242 3.450287 15 C 2.999826 2.539088 3.526664 3.487336 1.511042 16 C 3.455537 3.511925 2.543091 2.995079 2.411862 17 O 3.640060 3.176439 4.653085 4.393856 2.501685 18 O 4.386766 4.652455 3.203523 3.665056 3.620520 19 O 3.506913 3.500725 3.509893 3.523129 2.405787 20 H 3.449633 2.181437 3.303635 3.887960 1.120340 21 H 3.886172 3.312581 2.186297 3.454241 2.223519 22 H 1.093994 2.253175 3.444554 2.170990 3.324603 23 H 2.167027 3.444921 2.257343 1.094033 3.908812 6 7 8 9 10 6 C 0.000000 7 H 2.185784 0.000000 8 H 3.505006 4.826489 0.000000 9 C 2.469733 2.232615 3.511004 0.000000 10 H 2.691309 2.574408 4.200461 1.118329 0.000000 11 H 3.451374 2.548250 4.198572 1.118014 1.805967 12 C 2.913364 3.512986 2.224670 1.526479 2.184254 13 H 3.309019 4.218311 2.558594 2.184569 2.306631 14 H 3.933443 4.187404 2.540860 2.182691 2.933948 15 C 2.416232 4.363383 2.820826 4.283570 4.717513 16 C 1.513439 2.822019 4.352822 3.856022 4.134513 17 O 3.623808 5.532113 3.027530 5.300395 5.777976 18 O 2.505663 3.055880 5.531746 4.639521 4.843368 19 O 2.406498 4.037813 4.033192 4.674190 5.070465 20 H 2.223115 4.216714 2.522879 3.298883 3.363726 21 H 1.120638 2.515954 4.230320 2.712331 2.448678 22 H 3.883843 4.331664 2.474502 3.855986 4.899269 23 H 3.348477 2.482139 4.330641 3.275273 4.228585 11 12 13 14 15 11 H 0.000000 12 C 2.182661 0.000000 13 H 2.921603 1.118415 0.000000 14 H 2.301469 1.119005 1.807249 0.000000 15 C 5.242129 3.852775 4.136233 4.702146 0.000000 16 C 4.708786 4.282686 4.742453 5.226942 2.286031 17 O 6.223269 4.616006 4.826993 5.328558 1.217703 18 O 5.360047 5.314387 5.811990 6.225116 3.404326 19 O 5.567767 4.671908 5.084797 5.554764 1.406422 20 H 4.384303 2.704488 2.453531 3.720368 2.149787 21 H 3.721057 3.325087 3.418133 4.406951 3.170255 22 H 4.127237 3.286433 4.231430 3.282080 3.511275 23 H 3.271355 3.826163 4.882446 4.058466 4.325729 16 17 18 19 20 16 C 0.000000 17 O 3.405871 0.000000 18 O 1.217931 4.423607 0.000000 19 O 1.397589 2.230210 2.217091 0.000000 20 H 3.177254 2.883324 4.337561 3.152489 0.000000 21 H 2.153902 4.339290 2.875194 3.144614 2.380825 22 H 4.260052 3.837926 5.136176 4.049741 4.258060 23 H 3.546779 5.176203 3.914177 4.111202 4.950924 21 22 23 21 H 0.000000 22 H 4.936180 0.000000 23 H 4.278060 2.615083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986638 -0.664189 1.459842 2 6 0 1.056641 -1.294346 0.096860 3 6 0 1.064115 1.299122 0.092999 4 6 0 1.002104 0.677252 1.458445 5 6 0 -0.104985 -0.770421 -0.762652 6 6 0 -0.106224 0.778496 -0.759567 7 1 0 1.039321 2.415467 0.126831 8 1 0 1.037733 -2.411011 0.136800 9 6 0 2.357422 0.760965 -0.587174 10 1 0 2.411920 1.139356 -1.638131 11 1 0 3.247698 1.154625 -0.037269 12 6 0 2.357160 -0.765424 -0.570525 13 1 0 2.431161 -1.167044 -1.611716 14 1 0 3.237629 -1.146424 0.005483 15 6 0 -1.459654 -1.145701 -0.208318 16 6 0 -1.458754 1.140209 -0.184829 17 8 0 -1.981996 -2.217882 0.037419 18 8 0 -2.007849 2.205645 0.031267 19 8 0 -2.195877 -0.000545 0.144692 20 1 0 -0.015079 -1.184034 -1.799958 21 1 0 -0.030958 1.196736 -1.796505 22 1 0 0.943248 -1.302624 2.347164 23 1 0 1.016316 1.311437 2.349802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3016079 0.8815783 0.6593201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8138278686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.158981058250 A.U. after 13 cycles Convg = 0.9908D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003514589 -0.003547439 0.001001921 2 6 -0.001607375 0.008909368 0.006611442 3 6 0.006114842 -0.002663902 0.010343369 4 6 -0.000439374 0.003382067 0.001289119 5 6 0.000890323 0.000856356 0.000087678 6 6 -0.002127523 -0.002674283 -0.001073052 7 1 -0.000495873 -0.000339970 0.001795278 8 1 -0.000573130 0.000649287 0.000550107 9 6 -0.002419344 -0.000600978 -0.010848524 10 1 -0.000139759 0.000196521 -0.000802298 11 1 -0.000440781 0.000096975 -0.000596218 12 6 -0.000153789 -0.004119657 -0.008113336 13 1 0.000103147 -0.000295318 -0.000493659 14 1 0.000194320 -0.000217161 -0.000538428 15 6 -0.012578051 0.002941918 -0.001434368 16 6 -0.000365884 -0.003679560 0.003015036 17 8 0.003551359 -0.001056528 -0.003057185 18 8 -0.001579955 0.003576031 -0.003021864 19 8 0.007322395 -0.002806864 0.005841525 20 1 0.000257209 0.001071290 0.000538018 21 1 0.000219561 -0.000481206 0.000422533 22 1 0.000038474 -0.000130670 0.000227998 23 1 0.000714617 0.000933723 -0.001745094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012578051 RMS 0.003582032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012519435 RMS 0.001710543 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.64D-04 DEPred=-2.56D-03 R= 3.37D-01 Trust test= 3.37D-01 RLast= 4.85D-01 DXMaxT set to 2.44D+00 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00417 0.00467 0.00661 0.00957 Eigenvalues --- 0.01386 0.01590 0.01833 0.01991 0.02874 Eigenvalues --- 0.03239 0.03687 0.04312 0.04500 0.04611 Eigenvalues --- 0.04911 0.04970 0.05018 0.05270 0.05336 Eigenvalues --- 0.05704 0.06117 0.07493 0.07728 0.07873 Eigenvalues --- 0.08111 0.08249 0.08611 0.09163 0.09322 Eigenvalues --- 0.12333 0.14586 0.15200 0.15970 0.16156 Eigenvalues --- 0.16782 0.19154 0.20593 0.21725 0.23779 Eigenvalues --- 0.24027 0.24694 0.25448 0.26864 0.27960 Eigenvalues --- 0.28723 0.30379 0.31326 0.31435 0.31485 Eigenvalues --- 0.31579 0.31580 0.31597 0.32249 0.33375 Eigenvalues --- 0.33745 0.34170 0.37034 0.37390 0.38565 Eigenvalues --- 0.43563 0.81374 0.97906 RFO step: Lambda=-2.98826163D-03 EMin= 3.24651459D-03 Quartic linear search produced a step of -0.36680. Iteration 1 RMS(Cart)= 0.02719261 RMS(Int)= 0.00200576 Iteration 2 RMS(Cart)= 0.00173977 RMS(Int)= 0.00102963 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00102962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84070 -0.00304 0.00231 -0.01766 -0.01527 2.82543 R2 2.53513 0.00167 0.00518 -0.01823 -0.01283 2.52230 R3 2.06735 0.00006 -0.00027 -0.00129 -0.00157 2.06578 R4 2.90467 -0.00255 0.00051 -0.00106 -0.00065 2.90402 R5 2.11184 -0.00073 0.00240 -0.00490 -0.00250 2.10934 R6 2.93760 -0.01057 -0.01621 -0.02720 -0.04342 2.89418 R7 2.83774 -0.00264 0.00354 -0.00275 0.00088 2.83863 R8 2.90773 -0.00292 -0.00062 -0.00386 -0.00459 2.90314 R9 2.11108 -0.00046 0.00207 -0.00277 -0.00071 2.11037 R10 2.94269 -0.01252 -0.02089 -0.02573 -0.04655 2.89614 R11 2.06742 0.00001 -0.00047 -0.00252 -0.00300 2.06443 R12 2.92703 -0.00326 0.00172 -0.01621 -0.01490 2.91213 R13 2.85546 0.00020 0.00148 -0.00917 -0.00699 2.84847 R14 2.11714 0.00053 -0.00017 -0.00046 -0.00063 2.11650 R15 2.85998 -0.00121 -0.00182 0.00164 -0.00092 2.85906 R16 2.11770 -0.00012 0.00150 -0.00291 -0.00141 2.11629 R17 2.11334 -0.00014 0.00004 0.00340 0.00345 2.11678 R18 2.11274 0.00004 0.00028 0.00274 0.00302 2.11576 R19 2.88463 -0.00050 0.00508 -0.01688 -0.01171 2.87292 R20 2.11350 -0.00012 -0.00028 0.00231 0.00203 2.11553 R21 2.11461 -0.00036 0.00031 0.00108 0.00139 2.11600 R22 2.30113 0.00301 0.00897 -0.02207 -0.01311 2.28802 R23 2.65775 -0.00722 -0.00898 -0.00040 -0.00893 2.64883 R24 2.30156 0.00493 -0.00432 0.03650 0.03218 2.33374 R25 2.64106 -0.00026 0.00221 -0.02801 -0.02610 2.61496 A1 2.00170 -0.00126 -0.00330 -0.00714 -0.01040 1.99130 A2 2.08589 0.00047 0.00274 -0.00027 0.00245 2.08835 A3 2.19548 0.00079 0.00058 0.00740 0.00796 2.20344 A4 1.90597 0.00033 0.00228 -0.01640 -0.01484 1.89112 A5 1.96674 -0.00069 -0.00320 -0.01236 -0.01557 1.95117 A6 1.86042 0.00053 0.00135 0.02306 0.02473 1.88515 A7 1.92601 0.00017 -0.00267 0.00199 -0.00054 1.92547 A8 1.85064 -0.00033 0.00349 0.01715 0.02049 1.87113 A9 1.94925 0.00004 -0.00071 -0.01143 -0.01206 1.93719 A10 1.90953 -0.00005 -0.00146 -0.01463 -0.01651 1.89302 A11 1.96641 -0.00044 -0.00372 -0.00940 -0.01305 1.95336 A12 1.86330 0.00047 0.00188 0.01684 0.01890 1.88220 A13 1.91560 0.00041 -0.00342 0.01113 0.00797 1.92357 A14 1.84705 0.00009 0.00518 0.01672 0.02176 1.86881 A15 1.95736 -0.00045 0.00207 -0.01931 -0.01731 1.94006 A16 1.99930 -0.00058 -0.00333 -0.00566 -0.00919 1.99011 A17 2.18822 0.00127 0.00578 0.01713 0.02263 2.21085 A18 2.09468 -0.00069 -0.00332 -0.00885 -0.01245 2.08222 A19 1.91808 -0.00009 -0.00493 -0.00368 -0.00843 1.90965 A20 1.96896 0.00018 -0.00203 0.00603 0.00467 1.97364 A21 1.90843 0.00006 -0.00435 0.01283 0.00829 1.91672 A22 1.82029 -0.00012 -0.00007 -0.01413 -0.01514 1.80515 A23 1.95098 -0.00071 0.00332 -0.00997 -0.00655 1.94443 A24 1.89644 0.00065 0.00839 0.00760 0.01594 1.91238 A25 1.91649 -0.00004 0.00078 -0.01167 -0.01086 1.90563 A26 1.96975 0.00076 -0.00073 0.01529 0.01575 1.98549 A27 1.91275 -0.00025 -0.00571 0.00096 -0.00514 1.90761 A28 1.81365 0.00008 -0.00011 0.01776 0.01590 1.82955 A29 1.95123 -0.00050 0.00458 -0.01511 -0.01029 1.94094 A30 1.89887 -0.00005 0.00167 -0.00684 -0.00476 1.89410 A31 1.91136 -0.00084 -0.00104 0.00281 0.00175 1.91311 A32 1.90163 -0.00058 0.00089 0.00539 0.00631 1.90794 A33 1.91842 0.00086 -0.00045 -0.00155 -0.00205 1.91637 A34 1.87998 0.00033 -0.00011 0.00031 0.00017 1.88015 A35 1.92686 0.00003 0.00051 -0.00363 -0.00307 1.92379 A36 1.92502 0.00018 0.00021 -0.00313 -0.00293 1.92209 A37 1.92309 0.00022 -0.00026 -0.00740 -0.00778 1.91531 A38 1.91012 -0.00033 0.00129 0.00601 0.00732 1.91744 A39 1.89803 -0.00043 -0.00109 0.00740 0.00631 1.90434 A40 1.92721 0.00004 0.00142 -0.00481 -0.00335 1.92386 A41 1.92404 0.00033 -0.00094 -0.00160 -0.00247 1.92157 A42 1.88061 0.00015 -0.00045 0.00085 0.00034 1.88095 A43 2.31485 0.00229 0.00494 0.00329 0.00328 2.31814 A44 1.93816 -0.00007 -0.00169 0.00824 -0.00080 1.93737 A45 2.02832 -0.00205 -0.00399 -0.00238 -0.01091 2.01741 A46 2.31769 0.00054 0.00169 0.01278 0.01670 2.33440 A47 1.94530 -0.00145 -0.00309 -0.01236 -0.01881 1.92649 A48 2.02018 0.00091 0.00002 -0.00035 0.00189 2.02207 A49 1.90639 0.00163 0.00439 0.00933 0.00942 1.91581 D1 -0.99097 -0.00048 -0.00644 -0.01917 -0.02503 -1.01601 D2 -3.13788 -0.00046 -0.00248 -0.00135 -0.00365 -3.14153 D3 1.00117 -0.00043 -0.00053 0.00475 0.00434 1.00551 D4 2.16552 -0.00024 -0.00759 -0.01893 -0.02624 2.13928 D5 0.01862 -0.00022 -0.00362 -0.00111 -0.00486 0.01376 D6 -2.12552 -0.00020 -0.00168 0.00499 0.00313 -2.12238 D7 0.01644 -0.00021 0.00170 -0.01232 -0.01047 0.00597 D8 -3.07726 -0.00024 0.01676 -0.07574 -0.05982 -3.13708 D9 -3.14114 -0.00046 0.00295 -0.01267 -0.00924 3.13280 D10 0.04834 -0.00050 0.01800 -0.07608 -0.05859 -0.01025 D11 0.92700 0.00113 0.00218 0.03584 0.03780 0.96481 D12 -1.09619 0.00123 0.00660 0.05212 0.05914 -1.03705 D13 3.07460 0.00024 0.00034 0.02946 0.02955 3.10414 D14 3.09800 0.00060 -0.00209 0.01030 0.00803 3.10602 D15 1.07480 0.00069 0.00233 0.02658 0.02937 1.10417 D16 -1.03760 -0.00030 -0.00393 0.00392 -0.00023 -1.03783 D17 -1.07147 0.00054 -0.00233 0.00805 0.00567 -1.06580 D18 -3.09466 0.00063 0.00208 0.02433 0.02701 -3.06765 D19 1.07612 -0.00036 -0.00417 0.00167 -0.00258 1.07354 D20 -0.97089 -0.00051 -0.00350 0.00649 0.00299 -0.96790 D21 -3.09321 -0.00048 -0.00593 0.01331 0.00742 -3.08579 D22 1.13978 -0.00024 -0.00550 0.00463 -0.00088 1.13890 D23 1.05858 -0.00004 0.00146 0.00665 0.00807 1.06665 D24 -1.06374 -0.00002 -0.00098 0.01347 0.01250 -1.05124 D25 -3.11394 0.00023 -0.00055 0.00480 0.00420 -3.10974 D26 -3.12594 -0.00003 0.00000 0.01338 0.01335 -3.11259 D27 1.03492 0.00000 -0.00244 0.02020 0.01778 1.05270 D28 -1.01527 0.00024 -0.00200 0.01153 0.00948 -1.00580 D29 0.97053 0.00080 0.00303 0.03506 0.03771 1.00824 D30 -2.21616 0.00089 -0.01064 0.09555 0.08414 -2.13201 D31 3.10644 0.00099 -0.00483 0.03240 0.02763 3.13408 D32 -0.08025 0.00109 -0.01849 0.09289 0.07407 -0.00618 D33 -1.02064 0.00047 -0.00330 0.01392 0.01066 -1.00999 D34 2.07585 0.00057 -0.01696 0.07441 0.05709 2.13295 D35 -0.93790 -0.00110 -0.00852 -0.01358 -0.02149 -0.95939 D36 1.07650 -0.00056 -0.00860 0.01015 0.00075 1.07725 D37 -3.08761 -0.00029 -0.01097 0.01241 0.00160 -3.08602 D38 -3.10390 -0.00079 -0.00068 0.00062 0.00054 -3.10336 D39 -1.08950 -0.00026 -0.00077 0.02434 0.02278 -1.06672 D40 1.02958 0.00002 -0.00314 0.02660 0.02362 1.05320 D41 1.06375 -0.00053 -0.00433 0.00771 0.00376 1.06751 D42 3.07815 0.00000 -0.00441 0.03144 0.02600 3.10415 D43 -1.08596 0.00028 -0.00678 0.03370 0.02685 -1.05911 D44 3.07164 0.00048 0.00264 -0.00175 0.00087 3.07251 D45 -1.15932 0.00006 0.00242 0.00335 0.00576 -1.15356 D46 0.95193 0.00044 0.00296 0.00194 0.00486 0.95678 D47 1.03846 0.00027 0.00089 -0.00087 -0.00003 1.03843 D48 3.09069 -0.00015 0.00067 0.00423 0.00487 3.09556 D49 -1.08125 0.00023 0.00121 0.00282 0.00396 -1.07729 D50 -1.04985 -0.00003 0.00059 -0.01415 -0.01356 -1.06341 D51 1.00238 -0.00045 0.00037 -0.00905 -0.00866 0.99372 D52 3.11362 -0.00007 0.00091 -0.01046 -0.00957 3.10406 D53 0.00894 0.00021 0.00532 -0.01462 -0.00939 -0.00045 D54 -2.10238 -0.00071 0.00585 -0.03681 -0.03147 -2.13385 D55 2.13585 -0.00046 0.00169 -0.03168 -0.02993 2.10592 D56 2.12395 0.00031 0.00038 -0.01756 -0.01668 2.10727 D57 0.01263 -0.00061 0.00091 -0.03975 -0.03876 -0.02613 D58 -2.03232 -0.00036 -0.00325 -0.03461 -0.03722 -2.06954 D59 -2.11342 0.00067 0.01201 -0.02167 -0.00975 -2.12317 D60 2.05844 -0.00025 0.01254 -0.04386 -0.03182 2.02662 D61 0.01349 0.00000 0.00838 -0.03872 -0.03028 -0.01680 D62 -1.02612 -0.00181 -0.07622 -0.03751 -0.11443 -1.14055 D63 2.04592 0.00133 -0.01353 0.13418 0.11964 2.16557 D64 -3.10695 -0.00173 -0.06920 -0.02742 -0.09734 3.07889 D65 -0.03491 0.00141 -0.00650 0.14427 0.13673 0.10182 D66 1.09309 -0.00116 -0.07721 -0.01202 -0.08923 1.00386 D67 -2.11805 0.00198 -0.01452 0.15967 0.14484 -1.97321 D68 1.08572 0.00020 0.03873 -0.09611 -0.05721 1.02850 D69 -2.06210 -0.00083 0.00432 -0.08071 -0.07549 -2.13759 D70 -3.12228 0.00059 0.03922 -0.09127 -0.05189 3.10901 D71 0.01309 -0.00043 0.00481 -0.07587 -0.07018 -0.05708 D72 -1.04120 0.00004 0.04529 -0.10261 -0.05771 -1.09891 D73 2.09417 -0.00099 0.01088 -0.08722 -0.07599 2.01818 D74 0.01705 -0.00019 0.00079 -0.01219 -0.01142 0.00563 D75 2.12918 -0.00043 0.00316 -0.01266 -0.00952 2.11966 D76 -2.07798 0.00000 0.00290 -0.01563 -0.01273 -2.09071 D77 -2.09336 0.00029 0.00205 -0.01234 -0.01030 -2.10366 D78 0.01877 0.00005 0.00442 -0.01281 -0.00840 0.01037 D79 2.09480 0.00047 0.00417 -0.01578 -0.01161 2.08318 D80 2.11417 -0.00025 0.00174 -0.00847 -0.00676 2.10741 D81 -2.05688 -0.00049 0.00411 -0.00895 -0.00486 -2.06174 D82 0.01914 -0.00007 0.00385 -0.01191 -0.00807 0.01107 D83 0.04457 -0.00171 0.00999 -0.19746 -0.18878 -0.14420 D84 3.12914 0.00104 0.06084 -0.05653 0.00184 3.13098 D85 -0.03580 0.00130 -0.00938 0.17060 0.16040 0.12460 D86 3.10072 0.00046 -0.03727 0.18321 0.14580 -3.03666 Item Value Threshold Converged? Maximum Force 0.012519 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.147042 0.001800 NO RMS Displacement 0.027141 0.001200 NO Predicted change in Energy=-2.349678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352323 -0.014532 0.321175 2 6 0 1.035067 0.045272 0.875302 3 6 0 0.004150 2.338234 0.410310 4 6 0 -0.895201 1.180969 0.081187 5 6 0 1.921170 0.810347 -0.120217 6 6 0 1.300724 2.192776 -0.400789 7 1 0 -0.481220 3.319413 0.189284 8 1 0 1.451340 -0.973599 1.061196 9 6 0 0.385093 2.230623 1.890877 10 1 0 1.114540 3.039864 2.151220 11 1 0 -0.528749 2.380070 2.520230 12 6 0 0.993693 0.865339 2.168121 13 1 0 2.028576 0.979179 2.579599 14 1 0 0.381364 0.318573 2.929644 15 6 0 1.971798 0.166469 -1.482182 16 6 0 1.089707 2.225622 -1.898592 17 8 0 2.410042 -0.890984 -1.876763 18 8 0 0.605597 3.055201 -2.674841 19 8 0 1.581735 1.070328 -2.480004 20 1 0 2.959372 0.903745 0.289447 21 1 0 2.005743 3.017241 -0.122642 22 1 0 -0.829962 -0.984937 0.162473 23 1 0 -1.893319 1.376089 -0.317725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495154 0.000000 3 C 2.381287 2.556694 0.000000 4 C 1.334741 2.376207 1.502137 0.000000 5 C 2.458460 1.536742 2.508159 2.847783 0.000000 6 C 2.850616 2.512122 1.536276 2.465389 1.541033 7 H 3.339042 3.672839 1.116758 2.180827 3.487503 8 H 2.172704 1.116215 3.672363 3.332992 2.190648 9 C 2.836982 2.495920 1.532571 2.452733 2.901933 10 H 3.850986 3.256050 2.180830 3.432140 3.283416 11 H 3.255931 3.256162 2.176579 2.742455 3.929134 12 C 2.448906 1.531536 2.497702 2.832461 2.469763 13 H 3.428793 2.182629 3.263609 3.851136 2.707221 14 H 2.730085 2.173095 3.250902 3.238371 3.451738 15 C 2.947270 2.539663 3.488514 3.419505 1.507346 16 C 3.467724 3.528654 2.553849 2.991769 2.420113 17 O 3.637274 3.215742 4.631077 4.364767 2.493788 18 O 4.395110 4.674145 3.223963 3.655247 3.646396 19 O 3.572690 3.550728 3.528495 3.564710 2.398208 20 H 3.436796 2.187042 3.287204 3.870137 1.120005 21 H 3.866407 3.281875 2.179785 3.439319 2.208515 22 H 1.093165 2.246729 3.435205 2.168412 3.297225 23 H 2.171794 3.430719 2.248588 1.092448 3.861269 6 7 8 9 10 6 C 0.000000 7 H 2.189251 0.000000 8 H 3.490847 4.788002 0.000000 9 C 2.468105 2.198040 3.477397 0.000000 10 H 2.695361 2.544364 4.172466 1.120154 0.000000 11 H 3.451725 2.513550 4.158921 1.119611 1.808839 12 C 2.907861 3.480466 2.194633 1.520283 2.177946 13 H 3.299287 4.182030 2.540096 2.177495 2.294644 14 H 3.930603 4.154354 2.511106 2.176002 2.923853 15 C 2.392838 4.330376 2.835384 4.260973 4.710934 16 C 1.512951 2.832564 4.373343 3.854423 4.130930 17 O 3.594254 5.509573 3.091527 5.295277 5.775339 18 O 2.529485 3.074767 5.559180 4.644817 4.852846 19 O 2.379495 4.054537 4.090811 4.677909 5.054263 20 H 2.211140 4.205135 2.528671 3.309395 3.381214 21 H 1.119893 2.524597 4.199481 2.701765 2.442376 22 H 3.867163 4.318537 2.451974 3.847540 4.892364 23 H 3.297846 2.455115 4.313838 3.286231 4.232145 11 12 13 14 15 11 H 0.000000 12 C 2.176286 0.000000 13 H 2.916493 1.119489 0.000000 14 H 2.290348 1.119740 1.808934 0.000000 15 C 5.212684 3.843152 4.142679 4.692209 0.000000 16 C 4.708423 4.289258 4.742287 5.239317 2.278506 17 O 6.218508 4.631609 4.847906 5.355382 1.210768 18 O 5.360160 5.329202 5.826137 6.240967 3.410823 19 O 5.583181 4.689657 5.080114 5.591987 1.401698 20 H 4.395784 2.719335 2.473230 3.736200 2.158135 21 H 3.716774 3.301897 3.384719 4.386099 3.158545 22 H 4.119832 3.282052 4.227469 3.289937 3.446809 23 H 3.305150 3.843844 4.892166 4.103404 4.214056 16 17 18 19 20 16 C 0.000000 17 O 3.384818 0.000000 18 O 1.234961 4.411953 0.000000 19 O 1.383776 2.212857 2.220479 0.000000 20 H 3.167099 2.866231 4.353852 3.097659 0.000000 21 H 2.149367 4.302862 2.911283 3.086650 2.355015 22 H 4.270925 3.829483 5.141391 4.125904 4.235835 23 H 3.481277 5.107753 3.823610 4.104259 4.913286 21 22 23 21 H 0.000000 22 H 4.913242 0.000000 23 H 4.234870 2.633583 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003343 -0.662096 1.453064 2 6 0 1.104437 -1.267864 0.089865 3 6 0 1.055608 1.288363 0.087962 4 6 0 0.981872 0.672469 1.456045 5 6 0 -0.090021 -0.781293 -0.745657 6 6 0 -0.120014 0.759447 -0.747685 7 1 0 1.027384 2.403937 0.130922 8 1 0 1.119321 -2.383182 0.132059 9 6 0 2.342248 0.792957 -0.581296 10 1 0 2.391520 1.177473 -1.632230 11 1 0 3.227225 1.198395 -0.028155 12 6 0 2.373294 -0.726998 -0.575770 13 1 0 2.449214 -1.116426 -1.622593 14 1 0 3.268070 -1.091514 -0.009802 15 6 0 -1.421672 -1.156519 -0.147325 16 6 0 -1.477885 1.120950 -0.186862 17 8 0 -1.966705 -2.220299 0.045733 18 8 0 -2.039352 2.191000 0.067844 19 8 0 -2.220343 -0.022036 0.052250 20 1 0 -0.017520 -1.190128 -1.785854 21 1 0 -0.045784 1.164715 -1.789033 22 1 0 0.967775 -1.311085 2.332017 23 1 0 0.916729 1.322003 2.332005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3165230 0.8790344 0.6589670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4867281744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.157926101428 A.U. after 14 cycles Convg = 0.6611D-08 -V/T = 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758934 -0.011358385 0.001400078 2 6 0.007477686 -0.005187417 0.000741658 3 6 -0.002157861 0.004851274 -0.003395380 4 6 -0.005908879 0.011167010 -0.002537569 5 6 -0.005575794 -0.002207632 0.002096471 6 6 -0.003645805 0.008897510 0.002462017 7 1 -0.000447345 0.001413479 -0.000345945 8 1 0.001533767 -0.001741317 0.000175974 9 6 -0.000204987 0.003264124 0.001490796 10 1 -0.000652075 0.000366706 -0.000165135 11 1 -0.000185609 0.000635468 -0.000515445 12 6 0.001282812 -0.001050577 0.002922257 13 1 0.000185485 -0.000836351 -0.000087260 14 1 0.000492584 -0.000574275 0.000057262 15 6 0.010884346 0.016251995 0.002620385 16 6 -0.013202125 0.024751606 -0.012460759 17 8 0.002571443 -0.019293958 -0.006693126 18 8 0.012330617 -0.018990278 0.020174815 19 8 -0.003063888 -0.009623248 -0.006572220 20 1 0.000831807 -0.000953323 -0.000667279 21 1 0.000842953 0.001309264 0.000027055 22 1 -0.000408284 -0.000804319 -0.000392693 23 1 -0.001221913 -0.000287356 -0.000335958 ------------------------------------------------------------------- Cartesian Forces: Max 0.024751606 RMS 0.007044370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030271417 RMS 0.003591656 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= 1.05D-03 DEPred=-2.35D-03 R=-4.49D-01 Trust test=-4.49D-01 RLast= 5.03D-01 DXMaxT set to 1.22D+00 ITU= -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60148. Iteration 1 RMS(Cart)= 0.01629569 RMS(Int)= 0.00068507 Iteration 2 RMS(Cart)= 0.00063429 RMS(Int)= 0.00027696 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00027696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82543 0.00711 0.00919 0.00000 0.00917 2.83460 R2 2.52230 0.01390 0.00772 0.00000 0.00765 2.52995 R3 2.06578 0.00095 0.00094 0.00000 0.00094 2.06673 R4 2.90402 0.00197 0.00039 0.00000 0.00042 2.90444 R5 2.10934 0.00219 0.00150 0.00000 0.00150 2.11085 R6 2.89418 0.00364 0.02612 0.00000 0.02612 2.92030 R7 2.83863 0.00286 -0.00053 0.00000 -0.00057 2.83806 R8 2.90314 0.00085 0.00276 0.00000 0.00279 2.90593 R9 2.11037 0.00150 0.00043 0.00000 0.00043 2.11079 R10 2.89614 0.00259 0.02800 0.00000 0.02799 2.92413 R11 2.06443 0.00119 0.00180 0.00000 0.00180 2.06623 R12 2.91213 0.00904 0.00896 0.00000 0.00905 2.92118 R13 2.84847 0.00621 0.00420 0.00000 0.00399 2.85246 R14 2.11650 0.00045 0.00038 0.00000 0.00038 2.11688 R15 2.85906 -0.00234 0.00055 0.00000 0.00077 2.85983 R16 2.11629 0.00150 0.00085 0.00000 0.00085 2.11714 R17 2.11678 -0.00020 -0.00207 0.00000 -0.00207 2.11471 R18 2.11576 -0.00005 -0.00182 0.00000 -0.00182 2.11394 R19 2.87292 0.00730 0.00704 0.00000 0.00704 2.87995 R20 2.11553 0.00005 -0.00122 0.00000 -0.00122 2.11431 R21 2.11600 0.00005 -0.00084 0.00000 -0.00084 2.11517 R22 2.28802 0.01996 0.00788 0.00000 0.00788 2.29590 R23 2.64883 0.00200 0.00537 0.00000 0.00524 2.65406 R24 2.33374 -0.03027 -0.01936 0.00000 -0.01936 2.31438 R25 2.61496 0.01102 0.01570 0.00000 0.01582 2.63077 A1 1.99130 -0.00108 0.00625 0.00000 0.00624 1.99754 A2 2.08835 0.00065 -0.00148 0.00000 -0.00147 2.08688 A3 2.20344 0.00044 -0.00479 0.00000 -0.00478 2.19866 A4 1.89112 0.00075 0.00893 0.00000 0.00912 1.90024 A5 1.95117 0.00043 0.00937 0.00000 0.00936 1.96053 A6 1.88515 -0.00095 -0.01487 0.00000 -0.01494 1.87021 A7 1.92547 0.00008 0.00032 0.00000 0.00029 1.92576 A8 1.87113 -0.00132 -0.01232 0.00000 -0.01230 1.85883 A9 1.93719 0.00092 0.00725 0.00000 0.00724 1.94443 A10 1.89302 0.00078 0.00993 0.00000 0.01004 1.90306 A11 1.95336 -0.00060 0.00785 0.00000 0.00783 1.96119 A12 1.88220 0.00031 -0.01137 0.00000 -0.01141 1.87079 A13 1.92357 0.00096 -0.00479 0.00000 -0.00484 1.91873 A14 1.86881 -0.00245 -0.01309 0.00000 -0.01306 1.85575 A15 1.94006 0.00090 0.01041 0.00000 0.01042 1.95048 A16 1.99011 -0.00010 0.00553 0.00000 0.00559 1.99570 A17 2.21085 -0.00048 -0.01361 0.00000 -0.01352 2.19733 A18 2.08222 0.00058 0.00749 0.00000 0.00759 2.08981 A19 1.90965 -0.00068 0.00507 0.00000 0.00503 1.91468 A20 1.97364 0.00044 -0.00281 0.00000 -0.00292 1.97071 A21 1.91672 -0.00002 -0.00499 0.00000 -0.00496 1.91176 A22 1.80515 0.00205 0.00911 0.00000 0.00928 1.81442 A23 1.94443 -0.00007 0.00394 0.00000 0.00397 1.94839 A24 1.91238 -0.00164 -0.00959 0.00000 -0.00957 1.90281 A25 1.90563 0.00248 0.00653 0.00000 0.00653 1.91216 A26 1.98549 -0.00070 -0.00947 0.00000 -0.00975 1.97574 A27 1.90761 -0.00057 0.00309 0.00000 0.00318 1.91078 A28 1.82955 -0.00217 -0.00956 0.00000 -0.00917 1.82038 A29 1.94094 -0.00017 0.00619 0.00000 0.00614 1.94707 A30 1.89410 0.00109 0.00286 0.00000 0.00280 1.89690 A31 1.91311 -0.00038 -0.00106 0.00000 -0.00106 1.91206 A32 1.90794 -0.00089 -0.00380 0.00000 -0.00380 1.90413 A33 1.91637 0.00090 0.00123 0.00000 0.00125 1.91762 A34 1.88015 -0.00005 -0.00010 0.00000 -0.00009 1.88006 A35 1.92379 -0.00031 0.00185 0.00000 0.00184 1.92563 A36 1.92209 0.00069 0.00176 0.00000 0.00176 1.92385 A37 1.91531 0.00112 0.00468 0.00000 0.00471 1.92002 A38 1.91744 -0.00093 -0.00440 0.00000 -0.00441 1.91303 A39 1.90434 -0.00047 -0.00380 0.00000 -0.00379 1.90055 A40 1.92386 0.00004 0.00201 0.00000 0.00201 1.92587 A41 1.92157 0.00023 0.00149 0.00000 0.00147 1.92304 A42 1.88095 -0.00003 -0.00020 0.00000 -0.00019 1.88076 A43 2.31814 0.00222 -0.00198 0.00000 -0.00044 2.31770 A44 1.93737 -0.00148 0.00048 0.00000 0.00241 1.93978 A45 2.01741 -0.00014 0.00657 0.00000 0.00809 2.02549 A46 2.33440 -0.00322 -0.01005 0.00000 -0.01048 2.32392 A47 1.92649 0.00272 0.01131 0.00000 0.01221 1.93870 A48 2.02207 0.00050 -0.00114 0.00000 -0.00157 2.02050 A49 1.91581 -0.00071 -0.00566 0.00000 -0.00479 1.91102 D1 -1.01601 0.00107 0.01506 0.00000 0.01493 -1.00108 D2 -3.14153 0.00020 0.00220 0.00000 0.00216 -3.13937 D3 1.00551 -0.00059 -0.00261 0.00000 -0.00264 1.00287 D4 2.13928 0.00063 0.01578 0.00000 0.01572 2.15500 D5 0.01376 -0.00024 0.00292 0.00000 0.00295 0.01671 D6 -2.12238 -0.00103 -0.00188 0.00000 -0.00185 -2.12423 D7 0.00597 -0.00056 0.00630 0.00000 0.00627 0.01224 D8 -3.13708 -0.00058 0.03598 0.00000 0.03615 -3.10092 D9 3.13280 -0.00009 0.00556 0.00000 0.00546 3.13826 D10 -0.01025 -0.00011 0.03524 0.00000 0.03534 0.02510 D11 0.96481 0.00009 -0.02274 0.00000 -0.02270 0.94210 D12 -1.03705 -0.00227 -0.03557 0.00000 -0.03564 -1.07269 D13 3.10414 -0.00045 -0.01777 0.00000 -0.01771 3.08644 D14 3.10602 0.00116 -0.00483 0.00000 -0.00480 3.10122 D15 1.10417 -0.00120 -0.01766 0.00000 -0.01774 1.08643 D16 -1.03783 0.00062 0.00014 0.00000 0.00019 -1.03763 D17 -1.06580 0.00151 -0.00341 0.00000 -0.00341 -1.06921 D18 -3.06765 -0.00085 -0.01625 0.00000 -0.01635 -3.08400 D19 1.07354 0.00097 0.00155 0.00000 0.00158 1.07512 D20 -0.96790 -0.00002 -0.00180 0.00000 -0.00180 -0.96969 D21 -3.08579 -0.00020 -0.00446 0.00000 -0.00447 -3.09026 D22 1.13890 0.00066 0.00053 0.00000 0.00053 1.13943 D23 1.06665 -0.00031 -0.00486 0.00000 -0.00484 1.06181 D24 -1.05124 -0.00049 -0.00752 0.00000 -0.00752 -1.05876 D25 -3.10974 0.00037 -0.00253 0.00000 -0.00251 -3.11225 D26 -3.11259 -0.00051 -0.00803 0.00000 -0.00802 -3.12061 D27 1.05270 -0.00068 -0.01069 0.00000 -0.01069 1.04201 D28 -1.00580 0.00018 -0.00570 0.00000 -0.00569 -1.01149 D29 1.00824 -0.00158 -0.02268 0.00000 -0.02259 0.98565 D30 -2.13201 -0.00155 -0.05061 0.00000 -0.05045 -2.18246 D31 3.13408 -0.00022 -0.01662 0.00000 -0.01663 3.11744 D32 -0.00618 -0.00020 -0.04455 0.00000 -0.04449 -0.05067 D33 -1.00999 0.00074 -0.00641 0.00000 -0.00641 -1.01640 D34 2.13295 0.00076 -0.03434 0.00000 -0.03427 2.09868 D35 -0.95939 0.00080 0.01293 0.00000 0.01278 -0.94661 D36 1.07725 -0.00069 -0.00045 0.00000 -0.00028 1.07697 D37 -3.08602 -0.00018 -0.00096 0.00000 -0.00100 -3.08702 D38 -3.10336 0.00042 -0.00032 0.00000 -0.00046 -3.10382 D39 -1.06672 -0.00107 -0.01370 0.00000 -0.01352 -1.08024 D40 1.05320 -0.00057 -0.01421 0.00000 -0.01425 1.03895 D41 1.06751 0.00027 -0.00226 0.00000 -0.00235 1.06516 D42 3.10415 -0.00121 -0.01564 0.00000 -0.01541 3.08874 D43 -1.05911 -0.00071 -0.01615 0.00000 -0.01614 -1.07525 D44 3.07251 0.00052 -0.00052 0.00000 -0.00052 3.07199 D45 -1.15356 -0.00028 -0.00347 0.00000 -0.00347 -1.15703 D46 0.95678 0.00057 -0.00292 0.00000 -0.00292 0.95387 D47 1.03843 0.00072 0.00002 0.00000 0.00003 1.03846 D48 3.09556 -0.00008 -0.00293 0.00000 -0.00292 3.09264 D49 -1.07729 0.00077 -0.00238 0.00000 -0.00237 -1.07966 D50 -1.06341 0.00056 0.00815 0.00000 0.00815 -1.05525 D51 0.99372 -0.00024 0.00521 0.00000 0.00520 0.99892 D52 3.10406 0.00061 0.00575 0.00000 0.00575 3.10981 D53 -0.00045 -0.00108 0.00565 0.00000 0.00568 0.00523 D54 -2.13385 -0.00031 0.01893 0.00000 0.01906 -2.11478 D55 2.10592 -0.00027 0.01800 0.00000 0.01799 2.12391 D56 2.10727 0.00024 0.01003 0.00000 0.00994 2.11721 D57 -0.02613 0.00101 0.02331 0.00000 0.02333 -0.00280 D58 -2.06954 0.00105 0.02239 0.00000 0.02226 -2.04729 D59 -2.12317 -0.00055 0.00586 0.00000 0.00589 -2.11728 D60 2.02662 0.00022 0.01914 0.00000 0.01927 2.04589 D61 -0.01680 0.00026 0.01821 0.00000 0.01820 0.00140 D62 -1.14055 0.00304 0.06883 0.00000 0.06906 -1.07148 D63 2.16557 -0.00163 -0.07196 0.00000 -0.07176 2.09381 D64 3.07889 0.00237 0.05855 0.00000 0.05880 3.13770 D65 0.10182 -0.00229 -0.08224 0.00000 -0.08202 0.01981 D66 1.00386 0.00212 0.05367 0.00000 0.05376 1.05762 D67 -1.97321 -0.00255 -0.08712 0.00000 -0.08706 -2.06028 D68 1.02850 -0.00062 0.03441 0.00000 0.03437 1.06287 D69 -2.13759 -0.00056 0.04541 0.00000 0.04520 -2.09239 D70 3.10901 0.00061 0.03121 0.00000 0.03117 3.14018 D71 -0.05708 0.00067 0.04221 0.00000 0.04200 -0.01508 D72 -1.09891 -0.00021 0.03471 0.00000 0.03479 -1.06412 D73 2.01818 -0.00015 0.04571 0.00000 0.04563 2.06381 D74 0.00563 0.00030 0.00687 0.00000 0.00687 0.01250 D75 2.11966 -0.00010 0.00573 0.00000 0.00573 2.12539 D76 -2.09071 0.00003 0.00766 0.00000 0.00766 -2.08305 D77 -2.10366 0.00038 0.00620 0.00000 0.00620 -2.09747 D78 0.01037 -0.00002 0.00505 0.00000 0.00505 0.01543 D79 2.08318 0.00011 0.00699 0.00000 0.00699 2.09017 D80 2.10741 0.00020 0.00406 0.00000 0.00407 2.11148 D81 -2.06174 -0.00020 0.00292 0.00000 0.00293 -2.05881 D82 0.01107 -0.00007 0.00485 0.00000 0.00486 0.01593 D83 -0.14420 0.00318 0.11354 0.00000 0.11387 -0.03033 D84 3.13098 -0.00088 -0.00111 0.00000 -0.00037 3.13062 D85 0.12460 -0.00203 -0.09648 0.00000 -0.09630 0.02830 D86 -3.03666 -0.00205 -0.08769 0.00000 -0.08770 -3.12437 Item Value Threshold Converged? Maximum Force 0.030271 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.088674 0.001800 NO RMS Displacement 0.016311 0.001200 NO Predicted change in Energy=-8.300144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355757 -0.012266 0.315167 2 6 0 1.040922 0.035981 0.860120 3 6 0 -0.003139 2.348672 0.400027 4 6 0 -0.902134 1.187888 0.083953 5 6 0 1.929922 0.819072 -0.119013 6 6 0 1.302692 2.203893 -0.399047 7 1 0 -0.482119 3.331663 0.172081 8 1 0 1.462705 -0.983012 1.037510 9 6 0 0.385537 2.232662 1.893303 10 1 0 1.115492 3.039779 2.154102 11 1 0 -0.527458 2.383198 2.521919 12 6 0 0.992574 0.861545 2.165583 13 1 0 2.026135 0.969145 2.580293 14 1 0 0.377440 0.309937 2.920677 15 6 0 2.012947 0.174707 -1.481498 16 6 0 1.089975 2.221840 -1.897272 17 8 0 2.422071 -0.904658 -1.860529 18 8 0 0.628962 3.054618 -2.667909 19 8 0 1.534811 1.038539 -2.480356 20 1 0 2.962768 0.911542 0.304711 21 1 0 2.002025 3.035433 -0.125847 22 1 0 -0.839560 -0.979978 0.155262 23 1 0 -1.917872 1.371105 -0.276929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500005 0.000000 3 C 2.388633 2.578816 0.000000 4 C 1.338790 2.388471 1.501837 0.000000 5 C 2.470621 1.536963 2.519088 2.863174 0.000000 6 C 2.858656 2.520688 1.537750 2.475240 1.545822 7 H 3.349374 3.695210 1.116984 2.186310 3.495110 8 H 2.184247 1.117012 3.695295 3.348813 2.191653 9 C 2.842487 2.514440 1.547385 2.454262 2.903925 10 H 3.855027 3.271507 2.192200 3.433050 3.280532 11 H 3.261516 3.275794 2.185984 2.740954 3.931886 12 C 2.450629 1.545357 2.513996 2.833656 2.469778 13 H 3.430360 2.190990 3.282469 3.854131 2.705185 14 H 2.725816 2.182007 3.264193 3.233437 3.450961 15 C 2.978880 2.539144 3.511533 3.460472 1.509459 16 C 3.460673 3.519034 2.547267 2.993795 2.415673 17 O 3.639554 3.192852 4.644989 4.382933 2.499267 18 O 4.390239 4.661424 3.210941 3.660830 3.631396 19 O 3.534599 3.522475 3.518288 3.540718 2.404209 20 H 3.444727 2.183708 3.297125 3.881053 1.120207 21 H 3.878415 3.300388 2.183774 3.448417 2.217544 22 H 1.093664 2.250602 3.440846 2.169941 3.313886 23 H 2.168985 3.439462 2.253909 1.093402 3.890398 6 7 8 9 10 6 C 0.000000 7 H 2.187145 0.000000 8 H 3.499381 4.811209 0.000000 9 C 2.469184 2.218836 3.497605 0.000000 10 H 2.693013 2.562413 4.189294 1.119056 0.000000 11 H 3.451614 2.534438 4.182773 1.118650 1.807116 12 C 2.911253 3.500036 2.212682 1.524006 2.181729 13 H 3.305213 4.203844 2.551186 2.181741 2.301832 14 H 3.932394 4.174260 2.528999 2.180008 2.929913 15 C 2.407022 4.350408 2.826390 4.274684 4.715045 16 C 1.513357 2.825847 4.361531 3.855491 4.133196 17 O 3.612760 5.523789 3.053712 5.299199 5.777802 18 O 2.515031 3.062156 5.543259 4.641069 4.846516 19 O 2.396617 4.044978 4.057986 4.677142 5.065470 20 H 2.218400 4.212104 2.525177 3.303196 3.370767 21 H 1.120341 2.519421 4.218076 2.708217 2.446248 22 H 3.877310 4.326465 2.465521 3.852624 4.896533 23 H 3.328735 2.471191 4.324110 3.279921 4.230328 11 12 13 14 15 11 H 0.000000 12 C 2.180115 0.000000 13 H 2.919553 1.118843 0.000000 14 H 2.297011 1.119298 1.807930 0.000000 15 C 5.230529 3.848910 4.138774 4.698118 0.000000 16 C 4.708649 4.285637 4.742808 5.232181 2.283747 17 O 6.222184 4.623042 4.836197 5.340009 1.214939 18 O 5.359330 5.320190 5.817637 6.231278 3.408353 19 O 5.575286 4.680822 5.084917 5.571492 1.404470 20 H 4.389016 2.710536 2.461477 3.726811 2.153051 21 H 3.719456 3.315936 3.404896 4.398739 3.165701 22 H 4.124249 3.284709 4.229901 3.285192 3.485553 23 H 3.284986 3.833564 4.886766 4.076668 4.281786 16 17 18 19 20 16 C 0.000000 17 O 3.398650 0.000000 18 O 1.224717 4.420744 0.000000 19 O 1.392145 2.224282 2.218178 0.000000 20 H 3.173794 2.877361 4.344640 3.132377 0.000000 21 H 2.152143 4.325492 2.889247 3.122433 2.370510 22 H 4.264697 3.835013 5.138562 4.081487 4.249457 23 H 3.520853 5.149952 3.877804 4.109345 4.936613 21 22 23 21 H 0.000000 22 H 4.927185 0.000000 23 H 4.261268 2.622430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993372 -0.663447 1.457191 2 6 0 1.076092 -1.283981 0.094066 3 6 0 1.060570 1.294787 0.091037 4 6 0 0.993907 0.675343 1.457551 5 6 0 -0.098816 -0.774994 -0.756099 6 6 0 -0.111772 0.770773 -0.754955 7 1 0 1.034238 2.410832 0.128489 8 1 0 1.070841 -2.400234 0.134881 9 6 0 2.351530 0.773937 -0.584640 10 1 0 2.404048 1.154791 -1.635582 11 1 0 3.239581 1.172422 -0.033320 12 6 0 2.363998 -0.749969 -0.572460 13 1 0 2.439016 -1.146691 -1.615912 14 1 0 3.250202 -1.124328 -0.000336 15 6 0 -1.444241 -1.150826 -0.184219 16 6 0 -1.466436 1.132813 -0.185690 17 8 0 -1.976078 -2.219776 0.040662 18 8 0 -2.019577 2.200751 0.045558 19 8 0 -2.207349 -0.008579 0.108145 20 1 0 -0.015640 -1.186550 -1.794639 21 1 0 -0.036914 1.183865 -1.793663 22 1 0 0.953100 -1.306109 2.341196 23 1 0 0.976335 1.316218 2.343270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071150 0.8804905 0.6589687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0505836232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159773106507 A.U. after 13 cycles Convg = 0.5479D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001484689 -0.006621302 0.001162009 2 6 0.001978245 0.003491574 0.004421836 3 6 0.002929489 0.000271517 0.005130498 4 6 -0.002635366 0.006487741 -0.000224438 5 6 -0.001787981 -0.000390789 0.000606224 6 6 -0.002689598 0.001788115 0.000164141 7 1 -0.000466107 0.000347906 0.000950937 8 1 0.000263021 -0.000286512 0.000396898 9 6 -0.001574631 0.000900404 -0.006203673 10 1 -0.000347547 0.000260118 -0.000550946 11 1 -0.000334721 0.000311766 -0.000567082 12 6 0.000392581 -0.003010783 -0.003938659 13 1 0.000131321 -0.000512508 -0.000334979 14 1 0.000314772 -0.000360299 -0.000304372 15 6 -0.003019380 0.008581448 -0.000219108 16 6 -0.005116287 0.007678965 -0.003358825 17 8 0.002906812 -0.008007317 -0.004280513 18 8 0.003875816 -0.005767070 0.006448671 19 8 0.002923379 -0.005706331 0.001553601 20 1 0.000483373 0.000278761 0.000061291 21 1 0.000456105 0.000225486 0.000264204 22 1 -0.000142387 -0.000397553 -0.000021008 23 1 -0.000025599 0.000436663 -0.001156706 ------------------------------------------------------------------- Cartesian Forces: Max 0.008581448 RMS 0.003085611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009438154 RMS 0.001533044 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00442 0.00658 0.00734 0.01004 Eigenvalues --- 0.01294 0.01832 0.01992 0.02286 0.02886 Eigenvalues --- 0.03229 0.03725 0.04327 0.04510 0.04605 Eigenvalues --- 0.04945 0.04992 0.05032 0.05269 0.05342 Eigenvalues --- 0.05699 0.06155 0.07424 0.07755 0.07859 Eigenvalues --- 0.08049 0.08197 0.08572 0.09130 0.09298 Eigenvalues --- 0.12312 0.14731 0.15212 0.15966 0.16633 Eigenvalues --- 0.16939 0.19215 0.20601 0.22081 0.23618 Eigenvalues --- 0.24306 0.24869 0.25297 0.26869 0.28476 Eigenvalues --- 0.28838 0.30484 0.31326 0.31474 0.31487 Eigenvalues --- 0.31579 0.31580 0.31595 0.32064 0.33504 Eigenvalues --- 0.33746 0.34309 0.37185 0.37430 0.42486 Eigenvalues --- 0.45440 0.86372 1.11148 RFO step: Lambda=-1.06262819D-03 EMin= 3.74177292D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.01104842 RMS(Int)= 0.00014695 Iteration 2 RMS(Cart)= 0.00013132 RMS(Int)= 0.00006425 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 0.00093 0.00000 0.00075 0.00076 2.83536 R2 2.52995 0.00647 0.00000 0.01075 0.01075 2.54070 R3 2.06673 0.00042 0.00000 -0.00010 -0.00010 2.06662 R4 2.90444 -0.00080 0.00000 -0.00214 -0.00210 2.90233 R5 2.11085 0.00042 0.00000 0.00106 0.00106 2.11191 R6 2.92030 -0.00517 0.00001 -0.03339 -0.03339 2.88691 R7 2.83806 -0.00049 0.00000 0.00042 0.00041 2.83848 R8 2.90593 -0.00146 0.00000 -0.00533 -0.00535 2.90058 R9 2.11079 0.00031 0.00000 0.00122 0.00122 2.11201 R10 2.92413 -0.00679 0.00001 -0.04204 -0.04203 2.88210 R11 2.06623 0.00048 0.00000 -0.00023 -0.00023 2.06600 R12 2.92118 0.00136 0.00000 -0.00098 -0.00097 2.92021 R13 2.85246 0.00237 0.00000 0.00390 0.00397 2.85643 R14 2.11688 0.00049 0.00000 -0.00072 -0.00072 2.11617 R15 2.85983 -0.00191 0.00000 -0.00552 -0.00560 2.85424 R16 2.11714 0.00052 0.00000 0.00036 0.00037 2.11750 R17 2.11471 -0.00017 0.00000 0.00079 0.00079 2.11550 R18 2.11394 0.00000 0.00000 0.00074 0.00074 2.11468 R19 2.87995 0.00256 0.00000 0.00263 0.00262 2.88257 R20 2.11431 -0.00005 0.00000 0.00036 0.00036 2.11467 R21 2.11517 -0.00020 0.00000 -0.00006 -0.00006 2.11511 R22 2.29590 0.00943 0.00000 0.00736 0.00736 2.30326 R23 2.65406 -0.00387 0.00000 -0.01717 -0.01711 2.63695 R24 2.31438 -0.00944 -0.00001 -0.00791 -0.00792 2.30646 R25 2.63077 0.00389 0.00000 0.01706 0.01703 2.64781 A1 1.99754 -0.00120 0.00000 -0.00458 -0.00458 1.99296 A2 2.08688 0.00055 0.00000 0.00067 0.00067 2.08755 A3 2.19866 0.00066 0.00000 0.00387 0.00387 2.20253 A4 1.90024 0.00046 0.00000 -0.00585 -0.00586 1.89438 A5 1.96053 -0.00026 0.00000 -0.00037 -0.00036 1.96017 A6 1.87021 -0.00002 0.00000 0.00493 0.00494 1.87514 A7 1.92576 0.00015 0.00000 0.00204 0.00204 1.92780 A8 1.85883 -0.00074 0.00000 0.00217 0.00218 1.86102 A9 1.94443 0.00039 0.00000 -0.00284 -0.00285 1.94158 A10 1.90306 0.00025 0.00000 -0.01034 -0.01037 1.89269 A11 1.96119 -0.00051 0.00000 -0.00208 -0.00205 1.95914 A12 1.87079 0.00043 0.00000 0.00646 0.00649 1.87728 A13 1.91873 0.00064 0.00000 0.00742 0.00744 1.92617 A14 1.85575 -0.00092 0.00000 0.00547 0.00548 1.86123 A15 1.95048 0.00008 0.00000 -0.00680 -0.00683 1.94365 A16 1.99570 -0.00042 0.00000 -0.00214 -0.00223 1.99347 A17 2.19733 0.00060 0.00000 0.00739 0.00731 2.20465 A18 2.08981 -0.00018 0.00000 -0.00469 -0.00476 2.08506 A19 1.91468 -0.00029 0.00000 -0.00224 -0.00232 1.91237 A20 1.97071 0.00030 0.00000 0.00699 0.00698 1.97769 A21 1.91176 0.00002 0.00000 0.00128 0.00127 1.91303 A22 1.81442 0.00071 0.00000 0.00409 0.00415 1.81857 A23 1.94839 -0.00048 0.00000 -0.00684 -0.00681 1.94158 A24 1.90281 -0.00025 0.00000 -0.00337 -0.00340 1.89941 A25 1.91216 0.00097 0.00000 0.00123 0.00123 1.91339 A26 1.97574 0.00021 0.00000 0.00127 0.00125 1.97699 A27 1.91078 -0.00040 0.00000 0.00257 0.00258 1.91336 A28 1.82038 -0.00085 0.00000 -0.00415 -0.00414 1.81624 A29 1.94707 -0.00037 0.00000 -0.00563 -0.00562 1.94145 A30 1.89690 0.00042 0.00000 0.00423 0.00422 1.90112 A31 1.91206 -0.00066 0.00000 -0.00212 -0.00213 1.90993 A32 1.90413 -0.00071 0.00000 -0.00230 -0.00230 1.90183 A33 1.91762 0.00088 0.00000 0.00410 0.00410 1.92172 A34 1.88006 0.00018 0.00000 -0.00123 -0.00124 1.87882 A35 1.92563 -0.00011 0.00000 0.00065 0.00066 1.92629 A36 1.92385 0.00038 0.00000 0.00073 0.00072 1.92457 A37 1.92002 0.00056 0.00000 0.00207 0.00207 1.92209 A38 1.91303 -0.00056 0.00000 -0.00187 -0.00186 1.91117 A39 1.90055 -0.00045 0.00000 -0.00039 -0.00040 1.90015 A40 1.92587 0.00004 0.00000 0.00011 0.00011 1.92598 A41 1.92304 0.00030 0.00000 0.00135 0.00136 1.92439 A42 1.88076 0.00008 0.00000 -0.00138 -0.00138 1.87938 A43 2.31770 0.00199 0.00000 0.00534 0.00487 2.32257 A44 1.93978 -0.00072 0.00000 0.00014 -0.00005 1.93973 A45 2.02549 -0.00126 0.00000 -0.00450 -0.00496 2.02054 A46 2.32392 -0.00095 0.00000 -0.00209 -0.00216 2.32176 A47 1.93870 0.00018 0.00000 0.00069 0.00058 1.93928 A48 2.02050 0.00076 0.00000 0.00114 0.00107 2.02158 A49 1.91102 0.00069 0.00000 -0.00096 -0.00082 1.91020 D1 -1.00108 0.00014 0.00000 -0.00412 -0.00412 -1.00519 D2 -3.13937 -0.00020 0.00000 -0.00235 -0.00235 3.14147 D3 1.00287 -0.00050 0.00000 -0.00194 -0.00194 1.00093 D4 2.15500 0.00010 0.00000 -0.00135 -0.00137 2.15364 D5 0.01671 -0.00023 0.00000 0.00043 0.00040 0.01712 D6 -2.12423 -0.00053 0.00000 0.00083 0.00081 -2.12343 D7 0.01224 -0.00034 0.00000 -0.00745 -0.00745 0.00479 D8 -3.10092 -0.00039 0.00001 -0.03075 -0.03084 -3.13177 D9 3.13826 -0.00030 0.00000 -0.01047 -0.01045 3.12781 D10 0.02510 -0.00035 0.00001 -0.03377 -0.03385 -0.00875 D11 0.94210 0.00076 -0.00001 0.00906 0.00906 0.95116 D12 -1.07269 -0.00012 -0.00001 0.00124 0.00120 -1.07148 D13 3.08644 -0.00002 -0.00001 -0.00010 -0.00011 3.08633 D14 3.10122 0.00083 0.00000 0.00600 0.00600 3.10722 D15 1.08643 -0.00005 -0.00001 -0.00181 -0.00185 1.08458 D16 -1.03763 0.00006 0.00000 -0.00315 -0.00316 -1.04080 D17 -1.06921 0.00093 0.00000 0.00506 0.00506 -1.06416 D18 -3.08400 0.00006 0.00000 -0.00276 -0.00280 -3.08680 D19 1.07512 0.00016 0.00000 -0.00410 -0.00411 1.07101 D20 -0.96969 -0.00032 0.00000 0.00373 0.00373 -0.96597 D21 -3.09026 -0.00037 0.00000 0.00347 0.00347 -3.08680 D22 1.13943 0.00012 0.00000 0.00643 0.00642 1.14585 D23 1.06181 -0.00017 0.00000 0.00044 0.00044 1.06225 D24 -1.05876 -0.00021 0.00000 0.00018 0.00018 -1.05858 D25 -3.11225 0.00028 0.00000 0.00314 0.00313 -3.10912 D26 -3.12061 -0.00023 0.00000 0.00266 0.00265 -3.11796 D27 1.04201 -0.00027 0.00000 0.00240 0.00239 1.04440 D28 -1.01149 0.00021 0.00000 0.00535 0.00535 -1.00614 D29 0.98565 -0.00014 -0.00001 0.01435 0.01432 0.99997 D30 -2.18246 -0.00008 -0.00001 0.03629 0.03618 -2.14628 D31 3.11744 0.00051 0.00000 0.01512 0.01514 3.13259 D32 -0.05067 0.00057 -0.00001 0.03707 0.03701 -0.01366 D33 -1.01640 0.00058 0.00000 0.00974 0.00974 -1.00665 D34 2.09868 0.00064 -0.00001 0.03168 0.03161 2.13028 D35 -0.94661 -0.00035 0.00000 -0.01136 -0.01136 -0.95796 D36 1.07697 -0.00066 0.00000 -0.01495 -0.01496 1.06201 D37 -3.08702 -0.00026 0.00000 -0.00682 -0.00683 -3.09385 D38 -3.10382 -0.00030 0.00000 -0.00675 -0.00674 -3.11056 D39 -1.08024 -0.00061 0.00000 -0.01035 -0.01035 -1.09059 D40 1.03895 -0.00021 0.00000 -0.00222 -0.00221 1.03674 D41 1.06516 -0.00020 0.00000 -0.00602 -0.00604 1.05912 D42 3.08874 -0.00051 0.00000 -0.00962 -0.00965 3.07909 D43 -1.07525 -0.00011 0.00000 -0.00149 -0.00151 -1.07676 D44 3.07199 0.00050 0.00000 0.00282 0.00281 3.07480 D45 -1.15703 -0.00007 0.00000 -0.00124 -0.00124 -1.15827 D46 0.95387 0.00050 0.00000 0.00076 0.00075 0.95461 D47 1.03846 0.00046 0.00000 0.00893 0.00892 1.04738 D48 3.09264 -0.00012 0.00000 0.00488 0.00487 3.09750 D49 -1.07966 0.00046 0.00000 0.00687 0.00685 -1.07280 D50 -1.05525 0.00021 0.00000 0.00031 0.00032 -1.05494 D51 0.99892 -0.00037 0.00000 -0.00374 -0.00373 0.99519 D52 3.10981 0.00021 0.00000 -0.00175 -0.00175 3.10806 D53 0.00523 -0.00030 0.00000 0.00100 0.00100 0.00623 D54 -2.11478 -0.00056 0.00001 0.00124 0.00127 -2.11352 D55 2.12391 -0.00039 0.00001 0.00138 0.00138 2.12529 D56 2.11721 0.00031 0.00000 0.01041 0.01040 2.12761 D57 -0.00280 0.00005 0.00001 0.01065 0.01067 0.00787 D58 -2.04729 0.00022 0.00001 0.01079 0.01078 -2.03651 D59 -2.11728 0.00019 0.00000 0.00546 0.00546 -2.11182 D60 2.04589 -0.00007 0.00001 0.00570 0.00573 2.05162 D61 0.00140 0.00010 0.00001 0.00584 0.00584 0.00724 D62 -1.07148 0.00007 0.00002 0.05210 0.05218 -1.01930 D63 2.09381 0.00016 -0.00002 -0.00164 -0.00164 2.09217 D64 3.13770 -0.00017 0.00002 0.04865 0.04874 -3.09675 D65 0.01981 -0.00009 -0.00002 -0.00509 -0.00509 0.01472 D66 1.05762 0.00012 0.00002 0.05601 0.05606 1.11368 D67 -2.06028 0.00021 -0.00002 0.00227 0.00223 -2.05804 D68 1.06287 -0.00014 0.00001 0.01237 0.01240 1.07527 D69 -2.09239 -0.00070 0.00001 -0.01281 -0.01278 -2.10517 D70 3.14018 0.00061 0.00001 0.01192 0.01193 -3.13108 D71 -0.01508 0.00004 0.00001 -0.01327 -0.01326 -0.02834 D72 -1.06412 -0.00007 0.00001 0.00523 0.00523 -1.05889 D73 2.06381 -0.00064 0.00001 -0.01996 -0.01995 2.04385 D74 0.01250 0.00000 0.00000 -0.00450 -0.00451 0.00799 D75 2.12539 -0.00030 0.00000 -0.00541 -0.00541 2.11998 D76 -2.08305 0.00000 0.00000 -0.00619 -0.00620 -2.08925 D77 -2.09747 0.00033 0.00000 -0.00494 -0.00494 -2.10241 D78 0.01543 0.00002 0.00000 -0.00585 -0.00585 0.00958 D79 2.09017 0.00033 0.00000 -0.00663 -0.00663 2.08354 D80 2.11148 -0.00007 0.00000 -0.00428 -0.00428 2.10720 D81 -2.05881 -0.00038 0.00000 -0.00519 -0.00518 -2.06400 D82 0.01593 -0.00007 0.00000 -0.00597 -0.00597 0.00996 D83 -0.03033 0.00013 0.00003 -0.00304 -0.00305 -0.03338 D84 3.13062 0.00015 0.00000 -0.04707 -0.04684 3.08378 D85 0.02830 -0.00006 -0.00003 0.01060 0.01064 0.03894 D86 -3.12437 -0.00053 -0.00003 -0.00983 -0.00984 -3.13421 Item Value Threshold Converged? Maximum Force 0.009438 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.062602 0.001800 NO RMS Displacement 0.011064 0.001200 NO Predicted change in Energy=-5.452628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350655 -0.013053 0.314906 2 6 0 1.043640 0.040770 0.866505 3 6 0 -0.000219 2.350907 0.412278 4 6 0 -0.897374 1.192726 0.080762 5 6 0 1.928069 0.821466 -0.116923 6 6 0 1.298309 2.205341 -0.393088 7 1 0 -0.483139 3.335514 0.196805 8 1 0 1.467170 -0.977167 1.049248 9 6 0 0.382538 2.230012 1.883650 10 1 0 1.108524 3.040326 2.147395 11 1 0 -0.532530 2.377020 2.510778 12 6 0 0.994803 0.859557 2.155317 13 1 0 2.029448 0.970258 2.567016 14 1 0 0.384866 0.305880 2.913063 15 6 0 2.019169 0.176752 -1.481053 16 6 0 1.078265 2.216831 -1.887326 17 8 0 2.393256 -0.919507 -1.860307 18 8 0 0.623219 3.048791 -2.655739 19 8 0 1.539752 1.031321 -2.474557 20 1 0 2.960531 0.922371 0.304803 21 1 0 2.003435 3.033318 -0.123184 22 1 0 -0.831813 -0.982190 0.156018 23 1 0 -1.900325 1.384058 -0.310057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500406 0.000000 3 C 2.391777 2.575402 0.000000 4 C 1.344480 2.389964 1.502056 0.000000 5 C 2.464849 1.535849 2.517446 2.856578 0.000000 6 C 2.853351 2.517300 1.534919 2.463929 1.545307 7 H 3.353267 3.692545 1.117627 2.185543 3.497539 8 H 2.184779 1.117572 3.692565 3.352233 2.192593 9 C 2.833703 2.502882 1.525141 2.442241 2.893952 10 H 3.848421 3.262242 2.171461 3.421728 3.274466 11 H 3.250751 3.262822 2.165119 2.727754 3.921620 12 C 2.441070 1.527689 2.500476 2.827563 2.456728 13 H 3.421080 2.174282 3.266288 3.846717 2.689971 14 H 2.719031 2.166255 3.253360 3.233042 3.439203 15 C 2.979524 2.545816 3.519883 3.460880 1.511557 16 C 3.444419 3.509990 2.543478 2.970743 2.409052 17 O 3.616940 3.190470 4.646393 4.365492 2.507344 18 O 4.375849 4.650930 3.207560 3.639453 3.620662 19 O 3.527813 3.519946 3.527978 3.534868 2.398597 20 H 3.440796 2.183392 3.289119 3.873850 1.119827 21 H 3.874796 3.294850 2.183354 3.441521 2.213144 22 H 1.093611 2.251347 3.444815 2.177205 3.308266 23 H 2.178067 3.443203 2.250993 1.093279 3.874327 6 7 8 9 10 6 C 0.000000 7 H 2.190621 0.000000 8 H 3.498171 4.809322 0.000000 9 C 2.454135 2.194762 3.486925 0.000000 10 H 2.680909 2.534823 4.180287 1.119475 0.000000 11 H 3.437132 2.505119 4.169585 1.119040 1.806952 12 C 2.897864 3.485748 2.195467 1.525390 2.183746 13 H 3.289713 4.186338 2.532240 2.183181 2.304207 14 H 3.920837 4.160549 2.508266 2.182196 2.930379 15 C 2.412153 4.365149 2.835252 4.267981 4.711153 16 C 1.510397 2.834260 4.356183 3.834640 4.118013 17 O 3.621645 5.532680 3.053927 5.289581 5.778623 18 O 2.507339 3.072986 5.536020 4.618916 4.827597 19 O 2.401902 4.066640 4.056660 4.665830 5.058112 20 H 2.212700 4.206397 2.528353 3.293741 3.363155 21 H 1.120534 2.525226 4.212620 2.701850 2.440583 22 H 3.872892 4.331951 2.466416 3.844165 4.889900 23 H 3.303431 2.464448 4.331641 3.277110 4.223205 11 12 13 14 15 11 H 0.000000 12 C 2.182153 0.000000 13 H 2.923333 1.119036 0.000000 14 H 2.300668 1.119267 1.807151 0.000000 15 C 5.223702 3.839107 4.125120 4.689976 0.000000 16 C 4.686537 4.265222 4.722272 5.213086 2.283042 17 O 6.207551 4.609336 4.827499 5.321678 1.218835 18 O 5.336659 5.298781 5.794390 6.212240 3.402524 19 O 5.564065 4.664998 5.065667 5.557560 1.395414 20 H 4.379932 2.700451 2.446797 3.717140 2.152067 21 H 3.714781 3.306682 3.390291 4.390613 3.162914 22 H 4.113242 3.275020 4.220400 3.277305 3.485865 23 H 3.288456 3.838611 4.887933 4.095493 4.265121 16 17 18 19 20 16 C 0.000000 17 O 3.400963 0.000000 18 O 1.220526 4.417367 0.000000 19 O 1.401158 2.216191 2.223296 0.000000 20 H 3.166066 2.898623 4.330069 3.123351 0.000000 21 H 2.152855 4.335248 2.884280 3.122811 2.356968 22 H 4.249399 3.804020 5.125613 4.074123 4.246336 23 H 3.471785 5.113172 3.826465 4.079659 4.921293 21 22 23 21 H 0.000000 22 H 4.923504 0.000000 23 H 4.241972 2.637816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980587 -0.675821 1.452022 2 6 0 1.071875 -1.286871 0.084725 3 6 0 1.075374 1.288521 0.090783 4 6 0 0.985790 0.668643 1.456030 5 6 0 -0.100256 -0.768028 -0.761292 6 6 0 -0.100630 0.777255 -0.752780 7 1 0 1.067958 2.405371 0.131787 8 1 0 1.065173 -2.403930 0.117950 9 6 0 2.346633 0.765256 -0.569634 10 1 0 2.408843 1.153718 -1.617704 11 1 0 3.234006 1.154889 -0.010165 12 6 0 2.348827 -0.760132 -0.567788 13 1 0 2.422168 -1.150447 -1.613980 14 1 0 3.231929 -1.145748 0.001588 15 6 0 -1.453639 -1.142147 -0.201654 16 6 0 -1.449484 1.140774 -0.178548 17 8 0 -1.981949 -2.210117 0.055034 18 8 0 -1.997529 2.207219 0.049542 19 8 0 -2.206625 -0.005729 0.096250 20 1 0 -0.017181 -1.168035 -1.803936 21 1 0 -0.025237 1.188891 -1.792236 22 1 0 0.934052 -1.324100 2.331541 23 1 0 0.936645 1.313708 2.337356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3097632 0.8859736 0.6617648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6204839415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159832724230 A.U. after 12 cycles Convg = 0.7083D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997985 0.000074383 -0.000222527 2 6 0.001795725 -0.003200065 -0.004048088 3 6 -0.001923154 0.001170602 -0.006212325 4 6 -0.000967639 -0.001249978 -0.000670597 5 6 0.002552840 -0.001180203 -0.000463350 6 6 -0.000107218 0.000819671 -0.001517757 7 1 -0.000406220 0.000619672 -0.000523587 8 1 0.000346141 -0.000789028 -0.000422183 9 6 0.001255831 0.000972421 0.007025321 10 1 0.000179161 0.000211214 0.000636183 11 1 -0.000243644 0.000082526 0.000705680 12 6 0.000595485 0.001852512 0.005684122 13 1 0.000352464 0.000107847 0.000553942 14 1 -0.000079503 0.000046064 0.000604407 15 6 -0.004771034 -0.001503835 0.002339905 16 6 0.001333488 0.001230950 -0.003244202 17 8 0.003097482 -0.001870808 -0.000826895 18 8 0.000423828 -0.001930755 0.001035208 19 8 -0.001189336 0.004317770 -0.000105060 20 1 0.000945672 -0.000081924 0.000497913 21 1 0.000241366 0.000670680 -0.000177879 22 1 -0.000153289 0.000099175 -0.000510720 23 1 -0.000280462 -0.000468890 -0.000137511 ------------------------------------------------------------------- Cartesian Forces: Max 0.007025321 RMS 0.001991431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008733067 RMS 0.001143714 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -5.96D-05 DEPred=-5.45D-04 R= 1.09D-01 Trust test= 1.09D-01 RLast= 1.57D-01 DXMaxT set to 1.22D+00 ITU= 0 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00468 0.00670 0.00760 0.01006 Eigenvalues --- 0.01356 0.01833 0.01981 0.02444 0.02888 Eigenvalues --- 0.03291 0.03763 0.04354 0.04499 0.04587 Eigenvalues --- 0.04955 0.04994 0.05032 0.05289 0.05336 Eigenvalues --- 0.05703 0.06151 0.07505 0.07794 0.07891 Eigenvalues --- 0.08110 0.08176 0.08523 0.09059 0.09291 Eigenvalues --- 0.12283 0.14731 0.15201 0.15978 0.16593 Eigenvalues --- 0.18979 0.19427 0.20594 0.22781 0.24339 Eigenvalues --- 0.24393 0.24811 0.25867 0.27144 0.28555 Eigenvalues --- 0.29534 0.30816 0.31239 0.31482 0.31505 Eigenvalues --- 0.31578 0.31580 0.31603 0.32851 0.33700 Eigenvalues --- 0.33755 0.37133 0.37169 0.38892 0.42425 Eigenvalues --- 0.47642 0.85728 1.01094 RFO step: Lambda=-4.66010123D-04 EMin= 4.06782420D-03 Quartic linear search produced a step of -0.46791. Iteration 1 RMS(Cart)= 0.01191533 RMS(Int)= 0.00038103 Iteration 2 RMS(Cart)= 0.00032342 RMS(Int)= 0.00017030 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83536 0.00319 -0.00035 0.00791 0.00755 2.84291 R2 2.54070 0.00009 -0.00503 0.01090 0.00589 2.54659 R3 2.06662 0.00005 0.00005 0.00020 0.00025 2.06688 R4 2.90233 0.00129 0.00098 0.00057 0.00158 2.90391 R5 2.11191 0.00078 -0.00050 0.00251 0.00202 2.11392 R6 2.88691 0.00736 0.01562 0.00362 0.01926 2.90617 R7 2.83848 0.00232 -0.00019 0.00306 0.00288 2.84136 R8 2.90058 0.00230 0.00250 -0.00005 0.00243 2.90301 R9 2.11201 0.00082 -0.00057 0.00257 0.00200 2.11401 R10 2.88210 0.00873 0.01967 0.00393 0.02357 2.90567 R11 2.06600 0.00022 0.00011 0.00066 0.00077 2.06676 R12 2.92021 0.00284 0.00046 0.00609 0.00651 2.92671 R13 2.85643 0.00007 -0.00186 0.00510 0.00340 2.85983 R14 2.11617 0.00105 0.00034 0.00152 0.00185 2.11802 R15 2.85424 0.00086 0.00262 -0.00279 -0.00035 2.85389 R16 2.11750 0.00060 -0.00017 0.00180 0.00163 2.11913 R17 2.11550 0.00042 -0.00037 0.00090 0.00053 2.11603 R18 2.11468 0.00061 -0.00034 0.00129 0.00095 2.11563 R19 2.88257 0.00145 -0.00122 0.00679 0.00555 2.88812 R20 2.11467 0.00054 -0.00017 0.00091 0.00074 2.11541 R21 2.11511 0.00043 0.00003 0.00045 0.00048 2.11559 R22 2.30326 0.00289 -0.00344 0.00964 0.00620 2.30946 R23 2.63695 0.00261 0.00801 -0.01327 -0.00513 2.63182 R24 2.30646 -0.00213 0.00371 -0.01216 -0.00845 2.29801 R25 2.64781 -0.00231 -0.00797 0.00869 0.00065 2.64846 A1 1.99296 0.00037 0.00214 -0.00180 0.00026 1.99322 A2 2.08755 0.00017 -0.00031 0.00119 0.00080 2.08835 A3 2.20253 -0.00053 -0.00181 0.00096 -0.00093 2.20161 A4 1.89438 -0.00042 0.00274 -0.00388 -0.00113 1.89325 A5 1.96017 0.00018 0.00017 -0.00135 -0.00117 1.95900 A6 1.87514 0.00011 -0.00231 0.00286 0.00054 1.87568 A7 1.92780 -0.00018 -0.00095 -0.00054 -0.00151 1.92629 A8 1.86102 0.00050 -0.00102 0.00309 0.00208 1.86309 A9 1.94158 -0.00018 0.00133 0.00003 0.00135 1.94294 A10 1.89269 -0.00021 0.00485 -0.00520 -0.00036 1.89233 A11 1.95914 0.00004 0.00096 -0.00223 -0.00127 1.95787 A12 1.87728 0.00005 -0.00304 0.00359 0.00054 1.87781 A13 1.92617 -0.00011 -0.00348 0.00431 0.00083 1.92699 A14 1.86123 0.00033 -0.00257 0.00231 -0.00025 1.86097 A15 1.94365 -0.00007 0.00320 -0.00266 0.00054 1.94419 A16 1.99347 0.00032 0.00104 -0.00081 0.00027 1.99374 A17 2.20465 -0.00069 -0.00342 0.00265 -0.00074 2.20390 A18 2.08506 0.00037 0.00223 -0.00177 0.00048 2.08554 A19 1.91237 0.00037 0.00108 -0.00148 -0.00041 1.91195 A20 1.97769 -0.00007 -0.00327 0.00265 -0.00069 1.97700 A21 1.91303 -0.00018 -0.00059 0.00088 0.00033 1.91336 A22 1.81857 -0.00055 -0.00194 0.00179 0.00003 1.81860 A23 1.94158 0.00020 0.00319 -0.00490 -0.00177 1.93981 A24 1.89941 0.00023 0.00159 0.00088 0.00243 1.90184 A25 1.91339 -0.00034 -0.00057 0.00235 0.00177 1.91516 A26 1.97699 0.00033 -0.00058 0.00451 0.00392 1.98090 A27 1.91336 0.00014 -0.00121 -0.00038 -0.00157 1.91179 A28 1.81624 0.00013 0.00194 -0.00431 -0.00237 1.81387 A29 1.94145 0.00026 0.00263 -0.00197 0.00066 1.94211 A30 1.90112 -0.00051 -0.00197 -0.00042 -0.00239 1.89873 A31 1.90993 0.00048 0.00100 -0.00092 0.00011 1.91003 A32 1.90183 0.00042 0.00108 0.00022 0.00130 1.90313 A33 1.92172 -0.00061 -0.00192 0.00027 -0.00168 1.92004 A34 1.87882 -0.00027 0.00058 -0.00185 -0.00127 1.87755 A35 1.92629 0.00001 -0.00031 0.00059 0.00028 1.92657 A36 1.92457 0.00000 -0.00034 0.00162 0.00131 1.92588 A37 1.92209 -0.00044 -0.00097 -0.00053 -0.00149 1.92059 A38 1.91117 0.00031 0.00087 0.00025 0.00111 1.91228 A39 1.90015 0.00035 0.00019 -0.00044 -0.00024 1.89991 A40 1.92598 0.00011 -0.00005 0.00180 0.00175 1.92773 A41 1.92439 -0.00009 -0.00064 0.00083 0.00019 1.92459 A42 1.87938 -0.00023 0.00064 -0.00197 -0.00133 1.87806 A43 2.32257 -0.00008 -0.00228 0.00572 0.00212 2.32469 A44 1.93973 -0.00059 0.00002 -0.00051 -0.00106 1.93867 A45 2.02054 0.00071 0.00232 -0.00352 -0.00250 2.01803 A46 2.32176 0.00059 0.00101 -0.00025 0.00041 2.32217 A47 1.93928 -0.00008 -0.00027 0.00151 0.00092 1.94020 A48 2.02158 -0.00049 -0.00050 -0.00001 -0.00085 2.02073 A49 1.91020 0.00108 0.00038 0.00212 0.00294 1.91313 D1 -1.00519 0.00009 0.00193 0.00530 0.00720 -0.99799 D2 3.14147 0.00049 0.00110 0.00958 0.01066 -3.13106 D3 1.00093 0.00053 0.00091 0.00844 0.00934 1.01027 D4 2.15364 -0.00029 0.00064 -0.01546 -0.01483 2.13880 D5 0.01712 0.00010 -0.00019 -0.01118 -0.01137 0.00574 D6 -2.12343 0.00014 -0.00038 -0.01232 -0.01270 -2.13612 D7 0.00479 -0.00001 0.00349 -0.01625 -0.01277 -0.00798 D8 -3.13177 -0.00019 0.01443 -0.03263 -0.01814 3.13328 D9 3.12781 0.00042 0.00489 0.00612 0.01096 3.13877 D10 -0.00875 0.00023 0.01584 -0.01027 0.00559 -0.00316 D11 0.95116 -0.00040 -0.00424 0.01123 0.00704 0.95820 D12 -1.07148 0.00009 -0.00056 0.00836 0.00769 -1.06379 D13 3.08633 -0.00003 0.00005 0.00476 0.00479 3.09112 D14 3.10722 -0.00056 -0.00281 0.00660 0.00385 3.11108 D15 1.08458 -0.00008 0.00086 0.00372 0.00450 1.08908 D16 -1.04080 -0.00020 0.00148 0.00013 0.00160 -1.03919 D17 -1.06416 -0.00058 -0.00237 0.00822 0.00591 -1.05825 D18 -3.08680 -0.00009 0.00131 0.00535 0.00655 -3.08025 D19 1.07101 -0.00021 0.00192 0.00175 0.00366 1.07467 D20 -0.96597 0.00024 -0.00174 0.00875 0.00700 -0.95897 D21 -3.08680 0.00018 -0.00162 0.00668 0.00506 -3.08173 D22 1.14585 0.00008 -0.00301 0.00917 0.00616 1.15202 D23 1.06225 0.00006 -0.00020 0.00720 0.00699 1.06924 D24 -1.05858 0.00000 -0.00008 0.00513 0.00505 -1.05353 D25 -3.10912 -0.00010 -0.00147 0.00761 0.00616 -3.10296 D26 -3.11796 0.00006 -0.00124 0.00849 0.00724 -3.11071 D27 1.04440 0.00000 -0.00112 0.00642 0.00530 1.04970 D28 -1.00614 -0.00010 -0.00250 0.00891 0.00641 -0.99973 D29 0.99997 0.00005 -0.00670 0.01287 0.00619 1.00616 D30 -2.14628 0.00022 -0.01693 0.02804 0.01115 -2.13513 D31 3.13259 -0.00021 -0.00709 0.01324 0.00615 3.13874 D32 -0.01366 -0.00004 -0.01732 0.02841 0.01112 -0.00255 D33 -1.00665 -0.00025 -0.00456 0.01095 0.00639 -1.00026 D34 2.13028 -0.00008 -0.01479 0.02612 0.01135 2.14164 D35 -0.95796 0.00006 0.00531 0.00230 0.00763 -0.95033 D36 1.06201 0.00020 0.00700 0.00119 0.00821 1.07022 D37 -3.09385 -0.00013 0.00319 0.00348 0.00668 -3.08717 D38 -3.11056 0.00023 0.00315 0.00576 0.00893 -3.10164 D39 -1.09059 0.00037 0.00484 0.00465 0.00950 -1.08109 D40 1.03674 0.00004 0.00103 0.00694 0.00797 1.04471 D41 1.05912 0.00019 0.00283 0.00511 0.00795 1.06707 D42 3.07909 0.00032 0.00452 0.00399 0.00852 3.08761 D43 -1.07676 0.00000 0.00071 0.00628 0.00700 -1.06977 D44 3.07480 -0.00011 -0.00132 0.00832 0.00700 3.08180 D45 -1.15827 0.00008 0.00058 0.00569 0.00627 -1.15199 D46 0.95461 -0.00005 -0.00035 0.00800 0.00766 0.96227 D47 1.04738 -0.00005 -0.00417 0.01143 0.00728 1.05466 D48 3.09750 0.00013 -0.00228 0.00881 0.00656 3.10406 D49 -1.07280 0.00001 -0.00321 0.01112 0.00794 -1.06486 D50 -1.05494 -0.00008 -0.00015 0.00627 0.00612 -1.04881 D51 0.99519 0.00011 0.00175 0.00364 0.00539 1.00058 D52 3.10806 -0.00001 0.00082 0.00595 0.00678 3.11485 D53 0.00623 0.00000 -0.00047 -0.01231 -0.01280 -0.00658 D54 -2.11352 -0.00028 -0.00059 -0.01637 -0.01697 -2.13049 D55 2.12529 0.00012 -0.00065 -0.01250 -0.01315 2.11214 D56 2.12761 -0.00020 -0.00487 -0.00891 -0.01382 2.11380 D57 0.00787 -0.00049 -0.00499 -0.01297 -0.01798 -0.01011 D58 -2.03651 -0.00009 -0.00504 -0.00910 -0.01416 -2.05067 D59 -2.11182 -0.00014 -0.00255 -0.00923 -0.01179 -2.12362 D60 2.05162 -0.00043 -0.00268 -0.01329 -0.01596 2.03566 D61 0.00724 -0.00003 -0.00273 -0.00942 -0.01214 -0.00489 D62 -1.01930 -0.00100 -0.02442 -0.06877 -0.09324 -1.11254 D63 2.09217 0.00064 0.00077 0.00494 0.00572 2.09788 D64 -3.09675 -0.00107 -0.02280 -0.06952 -0.09240 3.09404 D65 0.01472 0.00058 0.00238 0.00418 0.00656 0.02128 D66 1.11368 -0.00112 -0.02623 -0.06521 -0.09152 1.02216 D67 -2.05804 0.00053 -0.00104 0.00850 0.00744 -2.05061 D68 1.07527 -0.00006 -0.00580 -0.02656 -0.03238 1.04289 D69 -2.10517 0.00039 0.00598 0.01606 0.02206 -2.08311 D70 -3.13108 -0.00022 -0.00558 -0.02407 -0.02968 3.12243 D71 -0.02834 0.00023 0.00620 0.01855 0.02476 -0.00358 D72 -1.05889 -0.00010 -0.00245 -0.02882 -0.03128 -1.09017 D73 2.04385 0.00036 0.00934 0.01379 0.02316 2.06701 D74 0.00799 -0.00001 0.00211 -0.01349 -0.01136 -0.00337 D75 2.11998 0.00017 0.00253 -0.01235 -0.00981 2.11017 D76 -2.08925 -0.00011 0.00290 -0.01314 -0.01023 -2.09948 D77 -2.10241 -0.00022 0.00231 -0.01291 -0.01058 -2.11299 D78 0.00958 -0.00004 0.00274 -0.01177 -0.00903 0.00055 D79 2.08354 -0.00032 0.00310 -0.01256 -0.00945 2.07409 D80 2.10720 0.00011 0.00200 -0.01201 -0.00999 2.09721 D81 -2.06400 0.00029 0.00243 -0.01087 -0.00844 -2.07244 D82 0.00996 0.00001 0.00279 -0.01166 -0.00887 0.00110 D83 -0.03338 -0.00049 0.00143 0.00748 0.00894 -0.02444 D84 3.08378 0.00084 0.02192 0.06743 0.08901 -3.11040 D85 0.03894 0.00014 -0.00498 -0.01651 -0.02158 0.01735 D86 -3.13421 0.00054 0.00460 0.01809 0.02262 -3.11159 Item Value Threshold Converged? Maximum Force 0.008733 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.081254 0.001800 NO RMS Displacement 0.011907 0.001200 NO Predicted change in Energy=-4.759335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358841 -0.014295 0.322132 2 6 0 1.041353 0.037529 0.869850 3 6 0 -0.002114 2.353270 0.408575 4 6 0 -0.900979 1.194681 0.076203 5 6 0 1.923700 0.812114 -0.121552 6 6 0 1.299692 2.203329 -0.393139 7 1 0 -0.484338 3.338469 0.188787 8 1 0 1.462969 -0.982553 1.051585 9 6 0 0.379425 2.234376 1.893351 10 1 0 1.100390 3.048868 2.159185 11 1 0 -0.538000 2.377555 2.518814 12 6 0 0.999795 0.864454 2.165822 13 1 0 2.036994 0.978426 2.571217 14 1 0 0.396811 0.310533 2.929306 15 6 0 1.997764 0.165403 -1.487760 16 6 0 1.091366 2.222556 -1.888790 17 8 0 2.436254 -0.904201 -1.884293 18 8 0 0.622860 3.046010 -2.651160 19 8 0 1.523664 1.025355 -2.475341 20 1 0 2.960682 0.908072 0.292776 21 1 0 2.007614 3.027839 -0.116438 22 1 0 -0.839230 -0.982663 0.155507 23 1 0 -1.898892 1.386176 -0.328327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504402 0.000000 3 C 2.395848 2.581522 0.000000 4 C 1.347597 2.396150 1.503582 0.000000 5 C 2.467752 1.536684 2.522888 2.857320 0.000000 6 C 2.860105 2.520431 1.536206 2.465889 1.548750 7 H 3.357760 3.699700 1.118688 2.186799 3.503917 8 H 2.188291 1.118640 3.699682 3.358567 2.193023 9 C 2.840824 2.512337 1.537617 2.454063 2.909889 10 H 3.858378 3.276283 2.182661 3.432536 3.298890 11 H 3.252453 3.269428 2.177354 2.738119 3.934731 12 C 2.453015 1.537880 2.511635 2.844029 2.467472 13 H 3.432769 2.184316 3.274932 3.860512 2.700278 14 H 2.733839 2.175160 3.268944 3.256712 3.448291 15 C 2.976843 2.547431 3.518859 3.450813 1.513356 16 C 3.463348 3.519508 2.547680 2.981134 2.409410 17 O 3.670531 3.227678 4.670546 4.402950 2.513106 18 O 4.378318 4.650119 3.198822 3.631530 3.616821 19 O 3.528534 3.521183 3.522546 3.523910 2.397044 20 H 3.445411 2.185105 3.298510 3.878334 1.120807 21 H 3.879050 3.293687 2.183961 3.443470 2.217319 22 H 1.093743 2.255587 3.448660 2.179662 3.306322 23 H 2.180865 3.449568 2.253012 1.093684 3.870984 6 7 8 9 10 6 C 0.000000 7 H 2.193159 0.000000 8 H 3.501961 4.817432 0.000000 9 C 2.464933 2.206954 3.497323 0.000000 10 H 2.696112 2.545134 4.196498 1.119757 0.000000 11 H 3.447744 2.520965 4.176956 1.119541 1.806742 12 C 2.903585 3.497437 2.206239 1.528328 2.186738 13 H 3.291111 4.195580 2.546414 2.187339 2.309486 14 H 3.928933 4.177950 2.516863 2.185104 2.930288 15 C 2.416329 4.363484 2.837619 4.281540 4.734962 16 C 1.510212 2.836270 4.365388 3.848582 4.131462 17 O 3.629333 5.552276 3.093994 5.324641 5.810422 18 O 2.503372 3.062143 5.535831 4.622834 4.833991 19 O 2.402780 4.059575 4.058889 4.675092 5.074702 20 H 2.215188 4.217323 2.528516 3.314183 3.395169 21 H 1.121397 2.529719 4.212381 2.705519 2.449890 22 H 3.876409 4.335808 2.470440 3.854161 4.902050 23 H 3.301951 2.465728 4.337873 3.293330 4.236502 11 12 13 14 15 11 H 0.000000 12 C 2.186068 0.000000 13 H 2.931024 1.119427 0.000000 14 H 2.305419 1.119521 1.806795 0.000000 15 C 5.232242 3.851399 4.139788 4.700488 0.000000 16 C 4.701684 4.276996 4.725858 5.229941 2.283476 17 O 6.245275 4.647040 4.853376 5.367088 1.222114 18 O 5.340699 5.301375 5.792056 6.218966 3.397317 19 O 5.569604 4.673405 5.072816 5.566954 1.392697 20 H 4.399477 2.712062 2.459561 3.725825 2.156172 21 H 3.721233 3.302217 3.380007 4.388051 3.173982 22 H 4.119105 3.291689 4.237238 3.300623 3.473747 23 H 3.307729 3.859450 4.905590 4.127884 4.244821 16 17 18 19 20 16 C 0.000000 17 O 3.403727 0.000000 18 O 1.216052 4.413689 0.000000 19 O 1.401504 2.214801 2.219326 0.000000 20 H 3.159342 2.880796 4.324692 3.121098 0.000000 21 H 2.151562 4.332433 2.888372 3.131864 2.359917 22 H 4.263775 3.859499 5.123016 4.066542 4.246534 23 H 3.475085 5.143962 3.809178 4.056322 4.922379 21 22 23 21 H 0.000000 22 H 4.925707 0.000000 23 H 4.242728 2.639768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986432 -0.674655 1.461291 2 6 0 1.067589 -1.296582 0.093868 3 6 0 1.082832 1.284884 0.086152 4 6 0 0.988719 0.672931 1.456340 5 6 0 -0.108163 -0.776811 -0.748060 6 6 0 -0.094668 0.771857 -0.756598 7 1 0 1.079055 2.402995 0.121871 8 1 0 1.052510 -2.414345 0.135497 9 6 0 2.363468 0.749156 -0.575083 10 1 0 2.432092 1.137343 -1.623157 11 1 0 3.252603 1.133100 -0.013480 12 6 0 2.353095 -0.779136 -0.573064 13 1 0 2.416948 -1.172090 -1.619308 14 1 0 3.236746 -1.172260 -0.009202 15 6 0 -1.460813 -1.133053 -0.170413 16 6 0 -1.445460 1.150215 -0.197182 17 8 0 -2.031861 -2.194977 0.029044 18 8 0 -1.976403 2.218351 0.039392 19 8 0 -2.201466 0.011708 0.113416 20 1 0 -0.036741 -1.187461 -1.788479 21 1 0 -0.011104 1.172285 -1.800727 22 1 0 0.927873 -1.316402 2.345036 23 1 0 0.929676 1.323341 2.333623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080697 0.8803562 0.6587641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0580768993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159918422791 A.U. after 13 cycles Convg = 0.3686D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541531 0.004736821 -0.000915410 2 6 -0.001138882 0.000676629 0.000019223 3 6 -0.000181410 -0.001109310 -0.000299050 4 6 0.002548678 -0.003762512 0.001697331 5 6 -0.001765231 -0.001621074 0.000919914 6 6 0.002107282 -0.000131947 0.000123370 7 1 0.000286502 -0.000308248 0.000172944 8 1 -0.000172008 0.000401939 -0.000047360 9 6 0.000656660 -0.001021595 -0.000663351 10 1 -0.000162075 -0.000298651 -0.000093232 11 1 0.000179388 -0.000247928 -0.000341774 12 6 -0.000759336 0.000571152 -0.001114741 13 1 -0.000196301 0.000058871 -0.000288510 14 1 0.000045075 0.000188914 -0.000144639 15 6 0.006349835 -0.003007678 0.001261768 16 6 -0.001620798 -0.006868800 0.003650292 17 8 -0.002721807 0.002339425 0.002419185 18 8 -0.001414745 0.005661300 -0.005310099 19 8 -0.001635246 0.004360092 -0.001518398 20 1 0.000256712 -0.000444281 -0.000226226 21 1 -0.000004004 -0.000020779 0.000130325 22 1 -0.000116555 0.000394051 0.000174344 23 1 -0.000000203 -0.000546391 0.000394097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868800 RMS 0.002036980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007707645 RMS 0.000994605 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 Update second derivatives using D2CorX and points 8 10 9 11 12 13 DE= -8.57D-05 DEPred=-4.76D-04 R= 1.80D-01 Trust test= 1.80D-01 RLast= 2.17D-01 DXMaxT set to 1.22D+00 ITU= 0 0 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00545 0.00652 0.00937 0.01127 Eigenvalues --- 0.01289 0.01847 0.01983 0.02631 0.02918 Eigenvalues --- 0.03424 0.03790 0.04450 0.04542 0.04613 Eigenvalues --- 0.04958 0.04990 0.05075 0.05250 0.05339 Eigenvalues --- 0.05717 0.06233 0.07480 0.07808 0.07883 Eigenvalues --- 0.08052 0.08252 0.08530 0.09174 0.09308 Eigenvalues --- 0.12311 0.14786 0.15286 0.15981 0.16648 Eigenvalues --- 0.19268 0.20577 0.21998 0.22878 0.24313 Eigenvalues --- 0.24376 0.25794 0.26197 0.27255 0.29178 Eigenvalues --- 0.29454 0.30977 0.31169 0.31484 0.31540 Eigenvalues --- 0.31576 0.31580 0.31623 0.32898 0.33709 Eigenvalues --- 0.33756 0.37065 0.37158 0.38501 0.46200 Eigenvalues --- 0.47602 0.88247 1.06932 RFO step: Lambda=-1.83321099D-04 EMin= 3.95657847D-03 Quartic linear search produced a step of -0.44938. Iteration 1 RMS(Cart)= 0.00684371 RMS(Int)= 0.00010469 Iteration 2 RMS(Cart)= 0.00009705 RMS(Int)= 0.00005161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84291 -0.00124 -0.00339 0.00124 -0.00215 2.84076 R2 2.54659 -0.00491 -0.00265 -0.00348 -0.00613 2.54046 R3 2.06688 -0.00032 -0.00011 0.00011 -0.00001 2.06687 R4 2.90391 -0.00098 -0.00071 0.00003 -0.00069 2.90322 R5 2.11392 -0.00044 -0.00091 -0.00005 -0.00095 2.11297 R6 2.90617 -0.00171 -0.00865 0.00804 -0.00062 2.90555 R7 2.84136 -0.00075 -0.00130 0.00018 -0.00111 2.84024 R8 2.90301 -0.00069 -0.00109 0.00136 0.00028 2.90329 R9 2.11401 -0.00043 -0.00090 -0.00004 -0.00095 2.11307 R10 2.90567 -0.00143 -0.01059 0.01094 0.00035 2.90602 R11 2.06676 -0.00024 -0.00034 0.00033 -0.00001 2.06675 R12 2.92671 -0.00020 -0.00292 0.00279 -0.00013 2.92658 R13 2.85983 -0.00187 -0.00153 -0.00153 -0.00314 2.85669 R14 2.11802 0.00012 -0.00083 0.00145 0.00062 2.11864 R15 2.85389 0.00113 0.00016 0.00214 0.00238 2.85627 R16 2.11913 0.00001 -0.00073 0.00058 -0.00015 2.11899 R17 2.11603 -0.00034 -0.00024 -0.00026 -0.00050 2.11554 R18 2.11563 -0.00037 -0.00043 0.00001 -0.00041 2.11521 R19 2.88812 -0.00222 -0.00249 -0.00032 -0.00282 2.88530 R20 2.11541 -0.00028 -0.00033 0.00008 -0.00025 2.11516 R21 2.11559 -0.00022 -0.00022 0.00004 -0.00018 2.11541 R22 2.30946 -0.00381 -0.00278 -0.00129 -0.00408 2.30538 R23 2.63182 0.00397 0.00231 0.00703 0.00928 2.64110 R24 2.29801 0.00771 0.00380 0.00383 0.00763 2.30564 R25 2.64846 -0.00180 -0.00029 -0.00580 -0.00605 2.64241 A1 1.99322 0.00062 -0.00012 0.00096 0.00086 1.99408 A2 2.08835 -0.00008 -0.00036 0.00077 0.00044 2.08879 A3 2.20161 -0.00054 0.00042 -0.00174 -0.00129 2.20031 A4 1.89325 0.00018 0.00051 0.00275 0.00325 1.89650 A5 1.95900 0.00020 0.00053 -0.00014 0.00039 1.95939 A6 1.87568 -0.00033 -0.00024 -0.00076 -0.00099 1.87468 A7 1.92629 -0.00021 0.00068 -0.00116 -0.00047 1.92582 A8 1.86309 0.00021 -0.00093 -0.00126 -0.00220 1.86089 A9 1.94294 -0.00005 -0.00061 0.00059 -0.00002 1.94291 A10 1.89233 0.00036 0.00016 0.00295 0.00311 1.89544 A11 1.95787 0.00039 0.00057 0.00012 0.00069 1.95856 A12 1.87781 -0.00058 -0.00024 -0.00200 -0.00224 1.87557 A13 1.92699 -0.00030 -0.00037 -0.00111 -0.00149 1.92551 A14 1.86097 0.00023 0.00011 -0.00053 -0.00041 1.86056 A15 1.94419 -0.00010 -0.00024 0.00060 0.00035 1.94454 A16 1.99374 0.00029 -0.00012 0.00053 0.00040 1.99414 A17 2.20390 -0.00068 0.00033 -0.00264 -0.00230 2.20160 A18 2.08554 0.00039 -0.00022 0.00211 0.00190 2.08744 A19 1.91195 -0.00020 0.00019 0.00028 0.00048 1.91243 A20 1.97700 0.00039 0.00031 0.00128 0.00162 1.97862 A21 1.91336 0.00009 -0.00015 -0.00094 -0.00110 1.91227 A22 1.81860 -0.00028 -0.00002 -0.00201 -0.00209 1.81651 A23 1.93981 0.00046 0.00079 0.00252 0.00333 1.94314 A24 1.90184 -0.00045 -0.00109 -0.00105 -0.00212 1.89972 A25 1.91516 -0.00076 -0.00080 -0.00112 -0.00193 1.91323 A26 1.98090 -0.00059 -0.00176 -0.00083 -0.00259 1.97831 A27 1.91179 0.00032 0.00070 -0.00051 0.00020 1.91199 A28 1.81387 0.00106 0.00107 0.00274 0.00383 1.81770 A29 1.94211 0.00005 -0.00030 0.00101 0.00071 1.94282 A30 1.89873 -0.00006 0.00107 -0.00112 -0.00006 1.89867 A31 1.91003 -0.00002 -0.00005 0.00052 0.00046 1.91049 A32 1.90313 -0.00008 -0.00058 -0.00043 -0.00101 1.90212 A33 1.92004 0.00012 0.00076 -0.00078 -0.00002 1.92002 A34 1.87755 0.00011 0.00057 0.00039 0.00096 1.87851 A35 1.92657 0.00016 -0.00012 0.00059 0.00047 1.92704 A36 1.92588 -0.00029 -0.00059 -0.00026 -0.00085 1.92502 A37 1.92059 -0.00014 0.00067 -0.00114 -0.00047 1.92012 A38 1.91228 0.00000 -0.00050 -0.00012 -0.00061 1.91167 A39 1.89991 0.00010 0.00011 0.00052 0.00063 1.90054 A40 1.92773 0.00018 -0.00079 0.00041 -0.00038 1.92735 A41 1.92459 -0.00018 -0.00009 0.00013 0.00006 1.92464 A42 1.87806 0.00005 0.00060 0.00022 0.00082 1.87887 A43 2.32469 -0.00112 -0.00095 -0.00026 -0.00084 2.32386 A44 1.93867 -0.00003 0.00047 -0.00100 -0.00041 1.93827 A45 2.01803 0.00122 0.00112 0.00132 0.00283 2.02086 A46 2.32217 0.00080 -0.00019 0.00212 0.00175 2.32392 A47 1.94020 -0.00076 -0.00041 -0.00243 -0.00291 1.93728 A48 2.02073 -0.00003 0.00038 0.00061 0.00081 2.02153 A49 1.91313 0.00001 -0.00132 0.00256 0.00117 1.91430 D1 -0.99799 -0.00019 -0.00324 0.00102 -0.00220 -1.00019 D2 -3.13106 -0.00019 -0.00479 0.00067 -0.00412 -3.13517 D3 1.01027 -0.00003 -0.00420 0.00054 -0.00365 1.00661 D4 2.13880 0.00009 0.00667 -0.00053 0.00615 2.14495 D5 0.00574 0.00009 0.00511 -0.00089 0.00423 0.00997 D6 -2.13612 0.00025 0.00571 -0.00102 0.00470 -2.13143 D7 -0.00798 0.00029 0.00574 0.00241 0.00816 0.00017 D8 3.13328 0.00036 0.00815 0.00538 0.01352 -3.13639 D9 3.13877 -0.00002 -0.00492 0.00408 -0.00083 3.13794 D10 -0.00316 0.00005 -0.00251 0.00704 0.00454 0.00138 D11 0.95820 -0.00052 -0.00316 -0.00465 -0.00784 0.95036 D12 -1.06379 -0.00028 -0.00346 -0.00310 -0.00652 -1.07032 D13 3.09112 -0.00003 -0.00215 -0.00194 -0.00410 3.08702 D14 3.11108 -0.00028 -0.00173 -0.00374 -0.00549 3.10558 D15 1.08908 -0.00004 -0.00202 -0.00219 -0.00418 1.08490 D16 -1.03919 0.00021 -0.00072 -0.00103 -0.00175 -1.04095 D17 -1.05825 -0.00033 -0.00265 -0.00447 -0.00715 -1.06540 D18 -3.08025 -0.00009 -0.00294 -0.00292 -0.00583 -3.08608 D19 1.07467 0.00016 -0.00164 -0.00176 -0.00341 1.07126 D20 -0.95897 0.00022 -0.00315 -0.00044 -0.00359 -0.96255 D21 -3.08173 0.00008 -0.00227 -0.00014 -0.00242 -3.08415 D22 1.15202 -0.00004 -0.00277 -0.00065 -0.00341 1.14860 D23 1.06924 0.00037 -0.00314 0.00174 -0.00141 1.06783 D24 -1.05353 0.00023 -0.00227 0.00204 -0.00024 -1.05377 D25 -3.10296 0.00011 -0.00277 0.00154 -0.00124 -3.10420 D26 -3.11071 0.00021 -0.00326 -0.00013 -0.00339 -3.11410 D27 1.04970 0.00008 -0.00238 0.00017 -0.00222 1.04749 D28 -0.99973 -0.00004 -0.00288 -0.00034 -0.00322 -1.00295 D29 1.00616 0.00001 -0.00278 -0.00313 -0.00592 1.00024 D30 -2.13513 -0.00006 -0.00501 -0.00588 -0.01089 -2.14602 D31 3.13874 0.00014 -0.00276 -0.00242 -0.00519 3.13355 D32 -0.00255 0.00007 -0.00500 -0.00517 -0.01017 -0.01271 D33 -1.00026 -0.00014 -0.00287 -0.00297 -0.00585 -1.00611 D34 2.14164 -0.00021 -0.00510 -0.00572 -0.01082 2.13081 D35 -0.95033 0.00035 -0.00343 0.00045 -0.00299 -0.95332 D36 1.07022 0.00082 -0.00369 0.00264 -0.00104 1.06918 D37 -3.08717 0.00056 -0.00300 0.00025 -0.00275 -3.08992 D38 -3.10164 -0.00019 -0.00401 -0.00093 -0.00495 -3.10659 D39 -1.08109 0.00028 -0.00427 0.00125 -0.00301 -1.08410 D40 1.04471 0.00003 -0.00358 -0.00114 -0.00472 1.03999 D41 1.06707 -0.00004 -0.00357 -0.00070 -0.00428 1.06279 D42 3.08761 0.00043 -0.00383 0.00149 -0.00233 3.08529 D43 -1.06977 0.00018 -0.00314 -0.00090 -0.00404 -1.07381 D44 3.08180 -0.00002 -0.00315 0.00136 -0.00179 3.08001 D45 -1.15199 0.00005 -0.00282 0.00188 -0.00095 -1.15294 D46 0.96227 -0.00029 -0.00344 0.00080 -0.00265 0.95962 D47 1.05466 -0.00027 -0.00327 -0.00081 -0.00408 1.05058 D48 3.10406 -0.00020 -0.00295 -0.00029 -0.00324 3.10082 D49 -1.06486 -0.00054 -0.00357 -0.00137 -0.00495 -1.06981 D50 -1.04881 0.00000 -0.00275 0.00054 -0.00221 -1.05103 D51 1.00058 0.00008 -0.00242 0.00105 -0.00137 0.99921 D52 3.11485 -0.00026 -0.00305 -0.00003 -0.00308 3.11177 D53 -0.00658 0.00014 0.00575 0.00281 0.00857 0.00199 D54 -2.13049 0.00062 0.00763 0.00279 0.01042 -2.12007 D55 2.11214 0.00007 0.00591 0.00208 0.00798 2.12013 D56 2.11380 0.00033 0.00621 0.00331 0.00953 2.12332 D57 -0.01011 0.00081 0.00808 0.00329 0.01137 0.00126 D58 -2.05067 0.00026 0.00636 0.00258 0.00894 -2.04173 D59 -2.12362 -0.00014 0.00530 0.00216 0.00745 -2.11616 D60 2.03566 0.00034 0.00717 0.00213 0.00930 2.04496 D61 -0.00489 -0.00021 0.00545 0.00142 0.00687 0.00197 D62 -1.11254 0.00063 0.04190 0.00280 0.04469 -1.06785 D63 2.09788 -0.00077 -0.00257 0.00171 -0.00088 2.09700 D64 3.09404 0.00084 0.04152 0.00306 0.04458 3.13862 D65 0.02128 -0.00056 -0.00295 0.00197 -0.00099 0.02028 D66 1.02216 0.00068 0.04113 0.00170 0.04284 1.06499 D67 -2.05061 -0.00073 -0.00334 0.00061 -0.00274 -2.05334 D68 1.04289 0.00096 0.01455 0.01796 0.03252 1.07541 D69 -2.08311 -0.00033 -0.00991 -0.00770 -0.01762 -2.10073 D70 3.12243 0.00041 0.01334 0.01791 0.03126 -3.12950 D71 -0.00358 -0.00088 -0.01113 -0.00775 -0.01888 -0.02246 D72 -1.09017 0.00099 0.01406 0.01999 0.03406 -1.05611 D73 2.06701 -0.00030 -0.01041 -0.00567 -0.01608 2.05093 D74 -0.00337 0.00005 0.00511 0.00034 0.00543 0.00206 D75 2.11017 0.00008 0.00441 -0.00028 0.00412 2.11429 D76 -2.09948 0.00014 0.00460 0.00033 0.00492 -2.09456 D77 -2.11299 -0.00010 0.00475 -0.00017 0.00457 -2.10842 D78 0.00055 -0.00008 0.00406 -0.00080 0.00325 0.00380 D79 2.07409 -0.00001 0.00425 -0.00019 0.00406 2.07815 D80 2.09721 -0.00016 0.00449 -0.00086 0.00362 2.10083 D81 -2.07244 -0.00014 0.00379 -0.00149 0.00230 -2.07013 D82 0.00110 -0.00007 0.00398 -0.00087 0.00311 0.00421 D83 -0.02444 0.00000 -0.00402 -0.00709 -0.01112 -0.03556 D84 -3.11040 -0.00104 -0.04000 -0.00792 -0.04791 3.12488 D85 0.01735 0.00056 0.00970 0.00939 0.01908 0.03643 D86 -3.11159 -0.00050 -0.01016 -0.01145 -0.02157 -3.13316 Item Value Threshold Converged? Maximum Force 0.007708 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.033097 0.001800 NO RMS Displacement 0.006831 0.001200 NO Predicted change in Energy=-2.581303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358383 -0.013762 0.320332 2 6 0 1.041033 0.037686 0.866952 3 6 0 -0.002977 2.351074 0.407700 4 6 0 -0.902457 1.192079 0.081123 5 6 0 1.925778 0.815258 -0.119394 6 6 0 1.297857 2.203577 -0.396329 7 1 0 -0.485534 3.335662 0.188453 8 1 0 1.463179 -0.981879 1.047248 9 6 0 0.381955 2.232574 1.891823 10 1 0 1.105138 3.045386 2.155661 11 1 0 -0.534243 2.377449 2.518302 12 6 0 0.998350 0.862439 2.163882 13 1 0 2.035154 0.974256 2.570516 14 1 0 0.392843 0.309032 2.925601 15 6 0 2.011016 0.171327 -1.484424 16 6 0 1.082565 2.219870 -1.892300 17 8 0 2.419953 -0.910567 -1.872459 18 8 0 0.633322 3.053471 -2.661656 19 8 0 1.536821 1.033613 -2.476851 20 1 0 2.960751 0.912161 0.300584 21 1 0 2.003218 3.031615 -0.123981 22 1 0 -0.840479 -0.981727 0.156338 23 1 0 -1.905918 1.380710 -0.310812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503265 0.000000 3 C 2.392989 2.579270 0.000000 4 C 1.344355 2.393179 1.502993 0.000000 5 C 2.469418 1.536317 2.521241 2.860265 0.000000 6 C 2.858903 2.520500 1.536355 2.468293 1.548679 7 H 3.354430 3.696947 1.118188 2.186388 3.501661 8 H 2.187177 1.118135 3.696919 3.354955 2.191975 9 C 2.839667 2.510434 1.537802 2.451729 2.904680 10 H 3.855997 3.272788 2.182969 3.430582 3.289802 11 H 3.252675 3.268478 2.176598 2.735055 3.930597 12 C 2.450945 1.537552 2.510551 2.838947 2.464893 13 H 3.430529 2.183477 3.275268 3.856694 2.696825 14 H 2.730561 2.175273 3.265951 3.247865 3.446469 15 C 2.984201 2.547096 3.519602 3.461387 1.511694 16 C 3.458495 3.518114 2.546687 2.981789 2.413946 17 O 3.651265 3.210136 4.659186 4.390445 2.509166 18 O 4.391315 4.659642 3.212349 3.653250 3.625346 19 O 3.537376 3.524017 3.525240 3.538138 2.399285 20 H 3.445921 2.184215 3.296305 3.879548 1.121133 21 H 3.879291 3.297175 2.184179 3.445129 2.217715 22 H 1.093739 2.254831 3.445599 2.175989 3.310190 23 H 2.176640 3.446065 2.253675 1.093677 3.877921 6 7 8 9 10 6 C 0.000000 7 H 2.191819 0.000000 8 H 3.501196 4.814163 0.000000 9 C 2.464824 2.206991 3.495004 0.000000 10 H 2.694148 2.546450 4.192331 1.119495 0.000000 11 H 3.447013 2.519671 4.175976 1.119323 1.806992 12 C 2.905690 3.495864 2.205549 1.526836 2.185573 13 H 3.294998 4.195752 2.544398 2.185648 2.307947 14 H 3.929831 4.174208 2.517991 2.183765 2.930496 15 C 2.413004 4.363977 2.835379 4.278039 4.725574 16 C 1.511471 2.834335 4.363142 3.848454 4.131340 17 O 3.624355 5.542532 3.073303 5.310610 5.796900 18 O 2.509110 3.074832 5.543346 4.633706 4.840374 19 O 2.398852 4.061181 4.060407 4.675097 5.068899 20 H 2.217805 4.214595 2.527373 3.305408 3.381606 21 H 1.121319 2.526647 4.215632 2.707476 2.450204 22 H 3.876091 4.332073 2.469931 3.852010 4.899016 23 H 3.308867 2.467507 4.333240 3.288105 4.233332 11 12 13 14 15 11 H 0.000000 12 C 2.183967 0.000000 13 H 2.928051 1.119293 0.000000 14 H 2.302983 1.119426 1.807151 0.000000 15 C 5.231361 3.848800 4.133742 4.699550 0.000000 16 C 4.700246 4.278121 4.730297 5.228689 2.285807 17 O 6.230338 4.632122 4.841555 5.349577 1.219957 18 O 5.352774 5.312221 5.802060 6.229544 3.404507 19 O 5.571962 4.675003 5.072255 5.569577 1.397608 20 H 4.390937 2.706542 2.452179 3.721375 2.153389 21 H 3.721331 3.308988 3.390290 4.393827 3.167352 22 H 4.117854 3.288233 4.233602 3.294838 3.486066 23 H 3.298313 3.850648 4.898909 4.111833 4.264076 16 17 18 19 20 16 C 0.000000 17 O 3.404209 0.000000 18 O 1.220090 4.419104 0.000000 19 O 1.398304 2.219245 2.220425 0.000000 20 H 3.169609 2.887371 4.333243 3.123534 0.000000 21 H 2.152553 4.332626 2.883902 3.121784 2.364151 22 H 4.259723 3.840767 5.137704 4.080053 4.249349 23 H 3.483723 5.138273 3.843480 4.082236 4.927252 21 22 23 21 H 0.000000 22 H 4.926673 0.000000 23 H 4.247557 2.633344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992405 -0.671595 1.458277 2 6 0 1.074120 -1.289294 0.090222 3 6 0 1.074346 1.289976 0.090095 4 6 0 0.992653 0.672761 1.458071 5 6 0 -0.102513 -0.774310 -0.752747 6 6 0 -0.103201 0.774368 -0.751285 7 1 0 1.063875 2.407434 0.129113 8 1 0 1.064971 -2.406729 0.128696 9 6 0 2.355497 0.763482 -0.577956 10 1 0 2.416816 1.152749 -1.625801 11 1 0 3.243859 1.152675 -0.019184 12 6 0 2.356028 -0.763353 -0.576236 13 1 0 2.421583 -1.155190 -1.622650 14 1 0 3.242506 -1.150299 -0.012726 15 6 0 -1.453898 -1.143167 -0.184486 16 6 0 -1.453594 1.142637 -0.180881 17 8 0 -2.000796 -2.209909 0.041917 18 8 0 -2.003275 2.209193 0.040315 19 8 0 -2.205958 -0.001043 0.104075 20 1 0 -0.024426 -1.181159 -1.794532 21 1 0 -0.027507 1.182989 -1.792753 22 1 0 0.942874 -1.315392 2.341078 23 1 0 0.944626 1.317951 2.339859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070409 0.8804101 0.6585684 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0337038211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160161416098 A.U. after 12 cycles Convg = 0.9660D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235523 0.000657299 -0.000019016 2 6 -0.000161018 0.000261991 0.000040054 3 6 0.000232349 -0.000308124 0.000251506 4 6 0.000558564 -0.000254892 0.000381526 5 6 -0.000518752 -0.000153914 -0.000033805 6 6 -0.000583206 0.000092732 0.000277304 7 1 0.000059721 -0.000028232 0.000166928 8 1 -0.000043980 0.000012764 -0.000019940 9 6 0.000100312 -0.000209686 -0.000681014 10 1 -0.000109755 -0.000127877 -0.000063403 11 1 0.000046410 -0.000054253 -0.000156415 12 6 -0.000273561 0.000084347 -0.000579230 13 1 -0.000072150 -0.000017076 -0.000103223 14 1 0.000071095 0.000069089 -0.000075250 15 6 -0.000046501 -0.000264298 0.000470941 16 6 0.000821993 0.000427906 -0.000169098 17 8 0.000061195 0.000344597 0.000188498 18 8 0.000067901 -0.000721051 0.000547996 19 8 -0.000496307 0.000312829 -0.000398828 20 1 0.000042374 -0.000021375 -0.000063867 21 1 -0.000002900 -0.000022678 -0.000079446 22 1 -0.000002503 0.000109386 0.000080578 23 1 0.000013195 -0.000189482 0.000037203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821993 RMS 0.000290883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000990161 RMS 0.000185315 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 DE= -2.43D-04 DEPred=-2.58D-04 R= 9.41D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.0534D+00 3.7721D-01 Trust test= 9.41D-01 RLast= 1.26D-01 DXMaxT set to 1.22D+00 ITU= 1 0 0 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00409 0.00556 0.00669 0.00998 0.01261 Eigenvalues --- 0.01476 0.01844 0.01986 0.02906 0.02932 Eigenvalues --- 0.03433 0.03777 0.04483 0.04543 0.04638 Eigenvalues --- 0.04894 0.04969 0.05040 0.05259 0.05339 Eigenvalues --- 0.05727 0.06204 0.07549 0.07807 0.07879 Eigenvalues --- 0.08088 0.08313 0.08540 0.09154 0.09324 Eigenvalues --- 0.12304 0.14821 0.15242 0.15986 0.16640 Eigenvalues --- 0.19297 0.20556 0.21614 0.22837 0.24256 Eigenvalues --- 0.24399 0.25659 0.26306 0.27334 0.28775 Eigenvalues --- 0.29447 0.30932 0.31237 0.31487 0.31508 Eigenvalues --- 0.31577 0.31580 0.31608 0.32834 0.33723 Eigenvalues --- 0.33769 0.37150 0.37217 0.39272 0.44149 Eigenvalues --- 0.49060 0.90550 1.07941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.08381235D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94384 0.05616 Iteration 1 RMS(Cart)= 0.00246797 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84076 -0.00060 0.00012 -0.00202 -0.00189 2.83887 R2 2.54046 -0.00071 0.00034 -0.00285 -0.00250 2.53796 R3 2.06687 -0.00011 0.00000 -0.00028 -0.00028 2.06659 R4 2.90322 -0.00053 0.00004 -0.00177 -0.00173 2.90149 R5 2.11297 -0.00003 0.00005 -0.00027 -0.00021 2.11275 R6 2.90555 -0.00073 0.00003 -0.00234 -0.00230 2.90325 R7 2.84024 -0.00033 0.00006 -0.00123 -0.00117 2.83908 R8 2.90329 -0.00047 -0.00002 -0.00125 -0.00127 2.90202 R9 2.11307 -0.00008 0.00005 -0.00040 -0.00035 2.11272 R10 2.90602 -0.00099 -0.00002 -0.00376 -0.00378 2.90225 R11 2.06675 -0.00006 0.00000 -0.00004 -0.00004 2.06671 R12 2.92658 -0.00024 0.00001 -0.00009 -0.00009 2.92649 R13 2.85669 -0.00041 0.00018 -0.00183 -0.00166 2.85503 R14 2.11864 0.00001 -0.00003 0.00025 0.00021 2.11885 R15 2.85627 -0.00032 -0.00013 -0.00021 -0.00034 2.85593 R16 2.11899 -0.00004 0.00001 -0.00013 -0.00012 2.11886 R17 2.11554 -0.00018 0.00003 -0.00064 -0.00061 2.11493 R18 2.11521 -0.00013 0.00002 -0.00048 -0.00046 2.11476 R19 2.88530 -0.00048 0.00016 -0.00165 -0.00149 2.88381 R20 2.11516 -0.00011 0.00001 -0.00034 -0.00032 2.11483 R21 2.11541 -0.00012 0.00001 -0.00043 -0.00042 2.11499 R22 2.30538 -0.00035 0.00023 -0.00109 -0.00087 2.30452 R23 2.64110 0.00027 -0.00052 0.00527 0.00475 2.64584 R24 2.30564 -0.00086 -0.00043 0.00021 -0.00022 2.30542 R25 2.64241 -0.00029 0.00034 -0.00112 -0.00078 2.64163 A1 1.99408 0.00007 -0.00005 0.00096 0.00092 1.99500 A2 2.08879 -0.00001 -0.00002 -0.00004 -0.00006 2.08873 A3 2.20031 -0.00006 0.00007 -0.00093 -0.00086 2.19945 A4 1.89650 0.00008 -0.00018 0.00039 0.00021 1.89671 A5 1.95939 0.00001 -0.00002 0.00081 0.00079 1.96018 A6 1.87468 -0.00009 0.00006 -0.00131 -0.00125 1.87343 A7 1.92582 0.00001 0.00003 0.00072 0.00074 1.92656 A8 1.86089 -0.00009 0.00012 -0.00201 -0.00188 1.85901 A9 1.94291 0.00007 0.00000 0.00119 0.00119 1.94410 A10 1.89544 0.00006 -0.00017 0.00202 0.00184 1.89728 A11 1.95856 0.00009 -0.00004 0.00168 0.00163 1.96020 A12 1.87557 -0.00011 0.00013 -0.00192 -0.00179 1.87378 A13 1.92551 0.00002 0.00008 0.00077 0.00085 1.92636 A14 1.86056 -0.00004 0.00002 -0.00200 -0.00198 1.85858 A15 1.94454 -0.00003 -0.00002 -0.00072 -0.00074 1.94380 A16 1.99414 0.00005 -0.00002 0.00098 0.00096 1.99509 A17 2.20160 -0.00022 0.00013 -0.00301 -0.00288 2.19872 A18 2.08744 0.00016 -0.00011 0.00203 0.00192 2.08936 A19 1.91243 0.00001 -0.00003 0.00118 0.00115 1.91358 A20 1.97862 -0.00003 -0.00009 0.00010 0.00002 1.97864 A21 1.91227 0.00002 0.00006 0.00032 0.00038 1.91264 A22 1.81651 0.00005 0.00012 0.00076 0.00087 1.81738 A23 1.94314 -0.00001 -0.00019 -0.00003 -0.00021 1.94293 A24 1.89972 -0.00004 0.00012 -0.00234 -0.00222 1.89750 A25 1.91323 -0.00008 0.00011 -0.00046 -0.00035 1.91288 A26 1.97831 0.00013 0.00015 0.00037 0.00052 1.97883 A27 1.91199 0.00003 -0.00001 0.00095 0.00094 1.91292 A28 1.81770 -0.00009 -0.00022 -0.00023 -0.00045 1.81725 A29 1.94282 0.00007 -0.00004 0.00002 -0.00002 1.94280 A30 1.89867 -0.00007 0.00000 -0.00072 -0.00071 1.89796 A31 1.91049 -0.00004 -0.00003 0.00011 0.00008 1.91057 A32 1.90212 -0.00006 0.00006 -0.00130 -0.00124 1.90088 A33 1.92002 0.00007 0.00000 0.00086 0.00086 1.92088 A34 1.87851 0.00004 -0.00005 0.00038 0.00032 1.87883 A35 1.92704 0.00003 -0.00003 0.00024 0.00021 1.92725 A36 1.92502 -0.00005 0.00005 -0.00032 -0.00027 1.92475 A37 1.92012 0.00004 0.00003 0.00082 0.00085 1.92097 A38 1.91167 -0.00003 0.00003 -0.00102 -0.00099 1.91069 A39 1.90054 -0.00002 -0.00004 0.00020 0.00016 1.90070 A40 1.92735 0.00001 0.00002 -0.00030 -0.00028 1.92707 A41 1.92464 -0.00002 0.00000 0.00016 0.00016 1.92480 A42 1.87887 0.00002 -0.00005 0.00012 0.00008 1.87895 A43 2.32386 -0.00016 0.00005 -0.00142 -0.00136 2.32250 A44 1.93827 0.00008 0.00002 -0.00007 -0.00006 1.93821 A45 2.02086 0.00008 -0.00016 0.00144 0.00131 2.02216 A46 2.32392 -0.00009 -0.00010 -0.00066 -0.00077 2.32314 A47 1.93728 0.00028 0.00016 0.00159 0.00174 1.93902 A48 2.02153 -0.00018 -0.00005 -0.00058 -0.00064 2.02090 A49 1.91430 -0.00033 -0.00007 -0.00165 -0.00174 1.91256 D1 -1.00019 0.00004 0.00012 0.00103 0.00116 -0.99904 D2 -3.13517 -0.00004 0.00023 -0.00068 -0.00045 -3.13563 D3 1.00661 -0.00008 0.00021 -0.00179 -0.00159 1.00503 D4 2.14495 0.00009 -0.00035 0.00343 0.00308 2.14804 D5 0.00997 0.00001 -0.00024 0.00171 0.00148 0.01145 D6 -2.13143 -0.00002 -0.00026 0.00061 0.00034 -2.13108 D7 0.00017 0.00002 -0.00046 0.00137 0.00092 0.00109 D8 -3.13639 0.00003 -0.00076 0.00174 0.00098 -3.13542 D9 3.13794 -0.00003 0.00005 -0.00120 -0.00115 3.13679 D10 0.00138 -0.00003 -0.00025 -0.00084 -0.00109 0.00029 D11 0.95036 -0.00006 0.00044 -0.00078 -0.00034 0.95002 D12 -1.07032 -0.00012 0.00037 -0.00256 -0.00219 -1.07251 D13 3.08702 -0.00006 0.00023 0.00015 0.00038 3.08740 D14 3.10558 0.00001 0.00031 0.00096 0.00127 3.10685 D15 1.08490 -0.00004 0.00023 -0.00082 -0.00058 1.08432 D16 -1.04095 0.00002 0.00010 0.00189 0.00199 -1.03896 D17 -1.06540 0.00005 0.00040 0.00158 0.00198 -1.06341 D18 -3.08608 0.00000 0.00033 -0.00020 0.00013 -3.08594 D19 1.07126 0.00006 0.00019 0.00251 0.00270 1.07396 D20 -0.96255 0.00002 0.00020 0.00112 0.00132 -0.96123 D21 -3.08415 0.00000 0.00014 0.00162 0.00176 -3.08239 D22 1.14860 0.00000 0.00019 0.00194 0.00213 1.15074 D23 1.06783 0.00002 0.00008 -0.00006 0.00002 1.06784 D24 -1.05377 0.00000 0.00001 0.00044 0.00046 -1.05331 D25 -3.10420 0.00001 0.00007 0.00076 0.00083 -3.10337 D26 -3.11410 0.00002 0.00019 0.00023 0.00042 -3.11368 D27 1.04749 0.00000 0.00012 0.00074 0.00086 1.04835 D28 -1.00295 0.00001 0.00018 0.00106 0.00124 -1.00171 D29 1.00024 -0.00007 0.00033 -0.00305 -0.00272 0.99752 D30 -2.14602 -0.00008 0.00061 -0.00340 -0.00279 -2.14881 D31 3.13355 0.00005 0.00029 0.00043 0.00072 3.13427 D32 -0.01271 0.00005 0.00057 0.00008 0.00065 -0.01206 D33 -1.00611 0.00000 0.00033 -0.00073 -0.00040 -1.00651 D34 2.13081 -0.00001 0.00061 -0.00108 -0.00047 2.13034 D35 -0.95332 0.00015 0.00017 0.00377 0.00393 -0.94938 D36 1.06918 0.00007 0.00006 0.00340 0.00346 1.07264 D37 -3.08992 0.00010 0.00015 0.00342 0.00358 -3.08634 D38 -3.10659 -0.00001 0.00028 -0.00016 0.00011 -3.10648 D39 -1.08410 -0.00009 0.00017 -0.00053 -0.00036 -1.08446 D40 1.03999 -0.00006 0.00026 -0.00051 -0.00025 1.03975 D41 1.06279 0.00003 0.00024 0.00150 0.00173 1.06452 D42 3.08529 -0.00005 0.00013 0.00113 0.00126 3.08655 D43 -1.07381 -0.00002 0.00023 0.00115 0.00138 -1.07243 D44 3.08001 -0.00001 0.00010 0.00069 0.00079 3.08080 D45 -1.15294 -0.00002 0.00005 0.00046 0.00051 -1.15242 D46 0.95962 -0.00007 0.00015 -0.00022 -0.00008 0.95955 D47 1.05058 -0.00002 0.00023 0.00029 0.00052 1.05110 D48 3.10082 -0.00002 0.00018 0.00006 0.00024 3.10106 D49 -1.06981 -0.00007 0.00028 -0.00063 -0.00035 -1.07015 D50 -1.05103 0.00000 0.00012 0.00102 0.00115 -1.04988 D51 0.99921 -0.00001 0.00008 0.00079 0.00087 1.00008 D52 3.11177 -0.00006 0.00017 0.00011 0.00028 3.11205 D53 0.00199 0.00000 -0.00048 -0.00170 -0.00218 -0.00019 D54 -2.12007 -0.00007 -0.00058 -0.00177 -0.00236 -2.12243 D55 2.12013 0.00003 -0.00045 -0.00081 -0.00125 2.11887 D56 2.12332 -0.00001 -0.00054 -0.00054 -0.00107 2.12225 D57 0.00126 -0.00007 -0.00064 -0.00061 -0.00124 0.00002 D58 -2.04173 0.00002 -0.00050 0.00036 -0.00014 -2.04187 D59 -2.11616 -0.00003 -0.00042 -0.00287 -0.00329 -2.11946 D60 2.04496 -0.00009 -0.00052 -0.00295 -0.00347 2.04149 D61 0.00197 0.00000 -0.00039 -0.00198 -0.00236 -0.00039 D62 -1.06785 -0.00004 -0.00251 -0.00620 -0.00871 -1.07656 D63 2.09700 0.00004 0.00005 -0.00331 -0.00326 2.09373 D64 3.13862 -0.00007 -0.00250 -0.00816 -0.01066 3.12795 D65 0.02028 0.00001 0.00006 -0.00527 -0.00522 0.01507 D66 1.06499 -0.00006 -0.00241 -0.00742 -0.00983 1.05517 D67 -2.05334 0.00002 0.00015 -0.00453 -0.00438 -2.05772 D68 1.07541 -0.00008 -0.00183 -0.00650 -0.00832 1.06709 D69 -2.10073 0.00019 0.00099 0.00677 0.00777 -2.09296 D70 -3.12950 -0.00016 -0.00176 -0.00701 -0.00876 -3.13826 D71 -0.02246 0.00011 0.00106 0.00627 0.00734 -0.01512 D72 -1.05611 -0.00016 -0.00191 -0.00744 -0.00935 -1.06546 D73 2.05093 0.00011 0.00090 0.00583 0.00674 2.05767 D74 0.00206 0.00000 -0.00031 -0.00044 -0.00074 0.00132 D75 2.11429 -0.00001 -0.00023 -0.00137 -0.00160 2.11268 D76 -2.09456 0.00001 -0.00028 -0.00131 -0.00158 -2.09614 D77 -2.10842 -0.00001 -0.00026 -0.00129 -0.00154 -2.10996 D78 0.00380 -0.00002 -0.00018 -0.00222 -0.00240 0.00140 D79 2.07815 0.00000 -0.00023 -0.00216 -0.00238 2.07576 D80 2.10083 -0.00006 -0.00020 -0.00170 -0.00191 2.09892 D81 -2.07013 -0.00006 -0.00013 -0.00263 -0.00276 -2.07290 D82 0.00421 -0.00005 -0.00017 -0.00257 -0.00274 0.00146 D83 -0.03556 0.00007 0.00062 0.00956 0.01018 -0.02538 D84 3.12488 0.00014 0.00269 0.01194 0.01464 3.13951 D85 0.03643 -0.00012 -0.00107 -0.00997 -0.01103 0.02540 D86 -3.13316 0.00010 0.00121 0.00078 0.00200 -3.13116 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.014158 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-1.732629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358868 -0.012858 0.321356 2 6 0 1.040128 0.036750 0.866466 3 6 0 -0.002969 2.351087 0.406686 4 6 0 -0.902188 1.191960 0.082716 5 6 0 1.924351 0.814409 -0.118853 6 6 0 1.298570 2.203808 -0.394954 7 1 0 -0.484962 3.336033 0.188742 8 1 0 1.461736 -0.982891 1.046885 9 6 0 0.382030 2.232142 1.888685 10 1 0 1.104603 3.044977 2.152747 11 1 0 -0.534552 2.376545 2.514278 12 6 0 0.998059 0.862799 2.161146 13 1 0 2.035333 0.974996 2.566000 14 1 0 0.393744 0.310387 2.924207 15 6 0 2.010469 0.171040 -1.483121 16 6 0 1.086636 2.221979 -1.891203 17 8 0 2.427445 -0.907538 -1.870391 18 8 0 0.632735 3.054457 -2.658858 19 8 0 1.531451 1.033193 -2.476886 20 1 0 2.960024 0.909711 0.300061 21 1 0 2.004706 3.030563 -0.120990 22 1 0 -0.842808 -0.980061 0.159293 23 1 0 -1.906735 1.377816 -0.307705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502263 0.000000 3 C 2.392108 2.579846 0.000000 4 C 1.343031 2.391938 1.502374 0.000000 5 C 2.468044 1.535401 2.520345 2.858759 0.000000 6 C 2.858987 2.520736 1.535683 2.468875 1.548633 7 H 3.353886 3.697361 1.118005 2.186863 3.501142 8 H 2.186768 1.118022 3.697381 3.353764 2.191630 9 C 2.836454 2.509536 1.535804 2.448004 2.901540 10 H 3.853063 3.272324 2.181039 3.427232 3.287490 11 H 3.247925 3.266427 2.173747 2.729633 3.926812 12 C 2.448030 1.536334 2.509021 2.835341 2.461453 13 H 3.427314 2.181549 3.272758 3.852637 2.691940 14 H 2.728689 2.174164 3.264928 3.245102 3.443401 15 C 2.983909 2.545614 3.518225 3.460880 1.510816 16 C 3.461127 3.518825 2.546410 2.985417 2.413348 17 O 3.656193 3.210406 4.659467 4.394197 2.507207 18 O 4.390145 4.658372 3.208802 3.652549 3.624599 19 O 3.535207 3.523108 3.522254 3.535444 2.400532 20 H 3.444797 2.183775 3.296705 3.878607 1.121245 21 H 3.878732 3.296724 2.184237 3.445576 2.217611 22 H 1.093593 2.253763 3.444282 2.174182 3.309782 23 H 2.173841 3.444000 2.254314 1.093656 3.876895 6 7 8 9 10 6 C 0.000000 7 H 2.191716 0.000000 8 H 3.501510 4.814472 0.000000 9 C 2.460865 2.204554 3.494399 0.000000 10 H 2.689975 2.543373 4.192159 1.119171 0.000000 11 H 3.442936 2.516187 4.174232 1.119081 1.806748 12 C 2.902112 3.493797 2.205254 1.526049 2.184794 13 H 3.289384 4.192582 2.543628 2.184624 2.306916 14 H 3.926905 4.172461 2.517442 2.183022 2.928900 15 C 2.413101 4.363425 2.834359 4.274228 4.722250 16 C 1.511294 2.834996 4.363973 3.845013 4.126885 17 O 3.623776 5.543468 3.073885 5.307727 5.792920 18 O 2.508426 3.072028 5.542558 4.628089 4.834697 19 O 2.399795 4.058887 4.060346 4.670852 5.065864 20 H 2.217694 4.215135 2.526767 3.304331 3.381478 21 H 1.121253 2.527389 4.215039 2.703580 2.445459 22 H 3.876817 4.331003 2.469565 3.848282 4.895631 23 H 3.311171 2.470326 4.330640 3.285186 4.231006 11 12 13 14 15 11 H 0.000000 12 C 2.182894 0.000000 13 H 2.927683 1.119121 0.000000 14 H 2.301909 1.119205 1.806884 0.000000 15 C 5.226909 3.845020 4.128237 4.696568 0.000000 16 C 4.696851 4.275131 4.724580 5.227089 2.286122 17 O 6.227676 4.629311 4.835209 5.348593 1.219499 18 O 5.346351 5.307472 5.795739 6.225565 3.405085 19 O 5.566388 4.671710 5.068331 5.566743 1.400120 20 H 4.389353 2.704652 2.448223 3.719022 2.151053 21 H 3.717554 3.304645 3.383224 4.389507 3.167381 22 H 4.111907 3.285170 4.230624 3.292274 3.487656 23 H 3.293013 3.846855 4.894930 4.108146 4.264082 16 17 18 19 20 16 C 0.000000 17 O 3.404715 0.000000 18 O 1.219975 4.420415 0.000000 19 O 1.397891 2.221953 2.219530 0.000000 20 H 3.167535 2.880433 4.332599 3.125301 0.000000 21 H 2.151817 4.329867 2.885074 3.124692 2.363880 22 H 4.263842 3.849601 5.137757 4.079183 4.248833 23 H 3.490035 5.142951 3.845511 4.079857 4.926849 21 22 23 21 H 0.000000 22 H 4.926662 0.000000 23 H 4.250389 2.628614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994496 -0.670050 1.458004 2 6 0 1.073270 -1.290124 0.091953 3 6 0 1.073642 1.289720 0.088619 4 6 0 0.995461 0.672979 1.456335 5 6 0 -0.102869 -0.775328 -0.750151 6 6 0 -0.102854 0.773303 -0.752507 7 1 0 1.064669 2.407072 0.125734 8 1 0 1.064056 -2.407396 0.131827 9 6 0 2.351901 0.762181 -0.579552 10 1 0 2.412731 1.150784 -1.627326 11 1 0 3.240203 1.151421 -0.021204 12 6 0 2.352439 -0.763865 -0.576704 13 1 0 2.415016 -1.156126 -1.622959 14 1 0 3.240280 -1.150480 -0.015558 15 6 0 -1.453351 -1.143235 -0.181462 16 6 0 -1.453793 1.142885 -0.184721 17 8 0 -2.002045 -2.210022 0.037802 18 8 0 -1.999862 2.210391 0.040171 19 8 0 -2.204490 0.001464 0.111438 20 1 0 -0.027247 -1.184599 -1.791289 21 1 0 -0.026812 1.179278 -1.794913 22 1 0 0.948055 -1.312012 2.342128 23 1 0 0.950170 1.316600 2.339389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069431 0.8814686 0.6590720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1362828839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160158781497 A.U. after 11 cycles Convg = 0.8951D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204329 -0.001235433 0.000010285 2 6 0.000116136 0.000020795 -0.000018664 3 6 0.000062806 0.000152299 -0.000398610 4 6 -0.000699618 0.000900246 -0.000564600 5 6 0.000169793 0.000150871 -0.000369141 6 6 0.000258279 0.000028240 -0.000476297 7 1 -0.000087264 0.000052276 -0.000074683 8 1 -0.000002543 -0.000070246 0.000004709 9 6 0.000018495 0.000224742 0.000721175 10 1 0.000074291 0.000072057 0.000116982 11 1 -0.000110361 0.000024394 0.000167508 12 6 0.000130819 -0.000097939 0.000564758 13 1 0.000101277 0.000018055 0.000103754 14 1 -0.000027423 -0.000005683 0.000106851 15 6 -0.000524618 0.001318988 -0.001041310 16 6 -0.000799193 -0.000425183 -0.000110698 17 8 -0.000118254 -0.000141518 -0.000363678 18 8 0.000360154 -0.000029971 0.000188287 19 8 0.000914813 -0.001028140 0.001275952 20 1 0.000060751 0.000049807 0.000077783 21 1 0.000003587 0.000020882 0.000071167 22 1 -0.000049613 -0.000108348 0.000018654 23 1 -0.000056644 0.000108810 -0.000010182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318988 RMS 0.000429668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001720545 RMS 0.000227012 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 DE= 2.63D-06 DEPred=-1.73D-05 R=-1.52D-01 Trust test=-1.52D-01 RLast= 3.89D-02 DXMaxT set to 6.10D-01 ITU= -1 1 0 0 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00570 0.00671 0.00993 0.01281 Eigenvalues --- 0.01746 0.01841 0.01985 0.02905 0.03147 Eigenvalues --- 0.03422 0.03790 0.04490 0.04584 0.04690 Eigenvalues --- 0.04805 0.04991 0.05028 0.05244 0.05355 Eigenvalues --- 0.05760 0.06340 0.07632 0.07833 0.07898 Eigenvalues --- 0.08087 0.08396 0.08564 0.09250 0.09330 Eigenvalues --- 0.12350 0.14647 0.15180 0.15970 0.16682 Eigenvalues --- 0.19291 0.20368 0.22598 0.23673 0.24235 Eigenvalues --- 0.24468 0.26020 0.27036 0.27638 0.29295 Eigenvalues --- 0.29578 0.31229 0.31416 0.31490 0.31560 Eigenvalues --- 0.31579 0.31589 0.32151 0.33638 0.33775 Eigenvalues --- 0.35426 0.37145 0.37300 0.39262 0.48974 Eigenvalues --- 0.54300 0.91146 1.07014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.29304196D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45403 0.52024 0.02573 Iteration 1 RMS(Cart)= 0.00132672 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83887 0.00037 0.00109 -0.00043 0.00066 2.83953 R2 2.53796 0.00111 0.00152 -0.00019 0.00133 2.53929 R3 2.06659 0.00012 0.00015 -0.00004 0.00011 2.06671 R4 2.90149 0.00048 0.00096 -0.00046 0.00050 2.90199 R5 2.11275 0.00006 0.00014 0.00002 0.00017 2.11292 R6 2.90325 0.00077 0.00127 -0.00004 0.00123 2.90448 R7 2.83908 0.00023 0.00067 -0.00026 0.00040 2.83948 R8 2.90202 0.00028 0.00069 -0.00045 0.00024 2.90226 R9 2.11272 0.00010 0.00021 -0.00002 0.00019 2.11291 R10 2.90225 0.00106 0.00205 0.00018 0.00223 2.90448 R11 2.06671 0.00007 0.00002 0.00001 0.00004 2.06675 R12 2.92649 -0.00009 0.00005 -0.00032 -0.00027 2.92622 R13 2.85503 0.00023 0.00099 -0.00077 0.00021 2.85524 R14 2.11885 0.00009 -0.00013 0.00025 0.00012 2.11897 R15 2.85593 -0.00020 0.00012 -0.00058 -0.00046 2.85547 R16 2.11886 0.00004 0.00007 0.00000 0.00007 2.11893 R17 2.11493 0.00013 0.00035 -0.00017 0.00017 2.11510 R18 2.11476 0.00019 0.00026 0.00002 0.00029 2.11504 R19 2.88381 0.00042 0.00088 -0.00053 0.00035 2.88417 R20 2.11483 0.00013 0.00018 0.00000 0.00019 2.11502 R21 2.11499 0.00009 0.00023 -0.00010 0.00014 2.11513 R22 2.30452 0.00020 0.00058 -0.00002 0.00056 2.30508 R23 2.64584 -0.00172 -0.00283 -0.00169 -0.00452 2.64132 R24 2.30542 -0.00027 -0.00008 -0.00051 -0.00059 2.30483 R25 2.64163 -0.00006 0.00058 -0.00118 -0.00060 2.64103 A1 1.99500 -0.00014 -0.00052 0.00004 -0.00048 1.99451 A2 2.08873 0.00005 0.00002 0.00021 0.00024 2.08896 A3 2.19945 0.00009 0.00050 -0.00027 0.00024 2.19969 A4 1.89671 -0.00009 -0.00020 0.00001 -0.00019 1.89652 A5 1.96018 -0.00010 -0.00044 -0.00022 -0.00066 1.95952 A6 1.87343 0.00016 0.00071 0.00002 0.00073 1.87416 A7 1.92656 0.00004 -0.00039 0.00005 -0.00034 1.92622 A8 1.85901 0.00006 0.00108 -0.00016 0.00092 1.85993 A9 1.94410 -0.00007 -0.00065 0.00029 -0.00036 1.94375 A10 1.89728 -0.00008 -0.00108 0.00038 -0.00071 1.89658 A11 1.96020 -0.00013 -0.00091 0.00022 -0.00069 1.95951 A12 1.87378 0.00015 0.00104 -0.00050 0.00053 1.87432 A13 1.92636 0.00005 -0.00043 0.00035 -0.00008 1.92628 A14 1.85858 0.00001 0.00109 0.00006 0.00115 1.85973 A15 1.94380 0.00001 0.00040 -0.00051 -0.00012 1.94368 A16 1.99509 -0.00012 -0.00053 0.00000 -0.00053 1.99456 A17 2.19872 0.00016 0.00163 -0.00084 0.00079 2.19952 A18 2.08936 -0.00004 -0.00110 0.00083 -0.00027 2.08909 A19 1.91358 0.00002 -0.00064 0.00027 -0.00037 1.91322 A20 1.97864 0.00015 -0.00005 0.00040 0.00035 1.97899 A21 1.91264 -0.00007 -0.00018 0.00003 -0.00014 1.91250 A22 1.81738 -0.00014 -0.00042 -0.00006 -0.00048 1.81691 A23 1.94293 0.00000 0.00003 0.00009 0.00013 1.94305 A24 1.89750 0.00004 0.00127 -0.00075 0.00052 1.89801 A25 1.91288 0.00018 0.00024 -0.00018 0.00006 1.91294 A26 1.97883 0.00005 -0.00022 0.00042 0.00020 1.97903 A27 1.91292 -0.00011 -0.00052 0.00030 -0.00021 1.91271 A28 1.81725 -0.00021 0.00015 -0.00063 -0.00049 1.81676 A29 1.94280 -0.00004 -0.00001 0.00018 0.00017 1.94298 A30 1.89796 0.00013 0.00039 -0.00013 0.00027 1.89822 A31 1.91057 0.00008 -0.00006 0.00044 0.00038 1.91095 A32 1.90088 0.00007 0.00070 -0.00031 0.00040 1.90128 A33 1.92088 -0.00010 -0.00047 0.00010 -0.00037 1.92051 A34 1.87883 -0.00004 -0.00020 0.00007 -0.00013 1.87870 A35 1.92725 -0.00006 -0.00013 0.00001 -0.00012 1.92713 A36 1.92475 0.00006 0.00017 -0.00030 -0.00013 1.92462 A37 1.92097 -0.00003 -0.00045 -0.00005 -0.00050 1.92046 A38 1.91069 0.00004 0.00055 -0.00013 0.00042 1.91111 A39 1.90070 0.00004 -0.00010 0.00047 0.00037 1.90107 A40 1.92707 -0.00004 0.00016 -0.00012 0.00004 1.92711 A41 1.92480 0.00003 -0.00009 -0.00006 -0.00015 1.92465 A42 1.87895 -0.00003 -0.00006 -0.00010 -0.00016 1.87879 A43 2.32250 0.00031 0.00076 -0.00003 0.00074 2.32324 A44 1.93821 0.00014 0.00004 0.00032 0.00037 1.93858 A45 2.02216 -0.00046 -0.00079 -0.00028 -0.00106 2.02111 A46 2.32314 -0.00005 0.00038 -0.00029 0.00010 2.32324 A47 1.93902 -0.00006 -0.00087 0.00049 -0.00037 1.93865 A48 2.02090 0.00011 0.00033 -0.00021 0.00013 2.02102 A49 1.91256 0.00027 0.00092 -0.00014 0.00078 1.91334 D1 -0.99904 -0.00001 -0.00057 0.00019 -0.00038 -0.99942 D2 -3.13563 0.00006 0.00035 0.00026 0.00061 -3.13501 D3 1.00503 0.00010 0.00096 0.00002 0.00098 1.00600 D4 2.14804 -0.00004 -0.00184 0.00272 0.00088 2.14892 D5 0.01145 0.00004 -0.00092 0.00279 0.00187 0.01332 D6 -2.13108 0.00007 -0.00031 0.00254 0.00224 -2.12885 D7 0.00109 -0.00003 -0.00071 0.00009 -0.00062 0.00046 D8 -3.13542 -0.00002 -0.00088 0.00132 0.00044 -3.13497 D9 3.13679 0.00000 0.00065 -0.00263 -0.00198 3.13481 D10 0.00029 0.00001 0.00048 -0.00139 -0.00091 -0.00062 D11 0.95002 0.00015 0.00039 0.00013 0.00052 0.95054 D12 -1.07251 0.00023 0.00136 -0.00022 0.00115 -1.07136 D13 3.08740 0.00012 -0.00010 0.00045 0.00035 3.08775 D14 3.10685 0.00000 -0.00055 -0.00010 -0.00065 3.10620 D15 1.08432 0.00007 0.00042 -0.00045 -0.00002 1.08430 D16 -1.03896 -0.00004 -0.00104 0.00022 -0.00082 -1.03978 D17 -1.06341 -0.00002 -0.00090 0.00019 -0.00071 -1.06412 D18 -3.08594 0.00005 0.00008 -0.00016 -0.00009 -3.08603 D19 1.07396 -0.00006 -0.00139 0.00051 -0.00088 1.07308 D20 -0.96123 -0.00009 -0.00063 0.00045 -0.00017 -0.96141 D21 -3.08239 -0.00004 -0.00090 0.00072 -0.00018 -3.08257 D22 1.15074 -0.00005 -0.00108 0.00064 -0.00044 1.15030 D23 1.06784 -0.00008 0.00003 0.00039 0.00042 1.06826 D24 -1.05331 -0.00003 -0.00024 0.00066 0.00042 -1.05290 D25 -3.10337 -0.00004 -0.00042 0.00058 0.00016 -3.10321 D26 -3.11368 -0.00003 -0.00014 0.00052 0.00038 -3.11330 D27 1.04835 0.00002 -0.00041 0.00079 0.00038 1.04873 D28 -1.00171 0.00001 -0.00059 0.00071 0.00012 -1.00159 D29 0.99752 0.00004 0.00164 -0.00025 0.00138 0.99891 D30 -2.14881 0.00003 0.00180 -0.00141 0.00039 -2.14842 D31 3.13427 -0.00004 -0.00026 0.00060 0.00034 3.13461 D32 -0.01206 -0.00005 -0.00009 -0.00056 -0.00065 -0.01272 D33 -1.00651 -0.00001 0.00037 -0.00025 0.00012 -1.00639 D34 2.13034 -0.00002 0.00054 -0.00141 -0.00087 2.12947 D35 -0.94938 -0.00015 -0.00207 0.00051 -0.00156 -0.95094 D36 1.07264 -0.00026 -0.00186 -0.00014 -0.00200 1.07064 D37 -3.08634 -0.00014 -0.00188 0.00021 -0.00168 -3.08802 D38 -3.10648 0.00003 0.00007 -0.00024 -0.00017 -3.10665 D39 -1.08446 -0.00008 0.00028 -0.00089 -0.00062 -1.08508 D40 1.03975 0.00004 0.00026 -0.00055 -0.00029 1.03945 D41 1.06452 -0.00001 -0.00084 0.00015 -0.00069 1.06384 D42 3.08655 -0.00012 -0.00063 -0.00051 -0.00113 3.08541 D43 -1.07243 0.00000 -0.00065 -0.00016 -0.00081 -1.07324 D44 3.08080 0.00002 -0.00039 0.00104 0.00066 3.08146 D45 -1.15242 0.00006 -0.00025 0.00120 0.00094 -1.15148 D46 0.95955 0.00011 0.00011 0.00069 0.00080 0.96035 D47 1.05110 0.00003 -0.00018 0.00082 0.00064 1.05174 D48 3.10106 0.00007 -0.00005 0.00098 0.00093 3.10199 D49 -1.07015 0.00012 0.00032 0.00047 0.00079 -1.06937 D50 -1.04988 -0.00004 -0.00057 0.00065 0.00008 -1.04979 D51 1.00008 0.00000 -0.00044 0.00081 0.00037 1.00045 D52 3.11205 0.00005 -0.00008 0.00030 0.00023 3.11228 D53 -0.00019 -0.00003 0.00097 -0.00044 0.00053 0.00034 D54 -2.12243 -0.00006 0.00102 -0.00048 0.00054 -2.12189 D55 2.11887 -0.00007 0.00048 -0.00006 0.00042 2.11929 D56 2.12225 0.00008 0.00034 0.00014 0.00048 2.12273 D57 0.00002 0.00005 0.00039 0.00010 0.00049 0.00050 D58 -2.04187 0.00004 -0.00015 0.00052 0.00037 -2.04150 D59 -2.11946 0.00005 0.00161 -0.00073 0.00088 -2.11858 D60 2.04149 0.00002 0.00165 -0.00077 0.00088 2.04237 D61 -0.00039 0.00001 0.00111 -0.00035 0.00076 0.00037 D62 -1.07656 0.00003 0.00361 0.00139 0.00500 -1.07157 D63 2.09373 0.00001 0.00181 0.00082 0.00262 2.09636 D64 3.12795 0.00002 0.00468 0.00088 0.00556 3.13351 D65 0.01507 0.00001 0.00287 0.00031 0.00319 0.01825 D66 1.05517 0.00008 0.00426 0.00116 0.00542 1.06059 D67 -2.05772 0.00006 0.00246 0.00059 0.00305 -2.05467 D68 1.06709 0.00009 0.00371 0.00095 0.00466 1.07175 D69 -2.09296 -0.00019 -0.00379 -0.00009 -0.00388 -2.09684 D70 -3.13826 0.00020 0.00398 0.00056 0.00453 -3.13373 D71 -0.01512 -0.00008 -0.00352 -0.00049 -0.00401 -0.01913 D72 -1.06546 0.00010 0.00423 0.00037 0.00460 -1.06086 D73 2.05767 -0.00018 -0.00327 -0.00067 -0.00394 2.05373 D74 0.00132 -0.00001 0.00027 -0.00080 -0.00054 0.00078 D75 2.11268 -0.00001 0.00077 -0.00108 -0.00031 2.11237 D76 -2.09614 -0.00005 0.00074 -0.00132 -0.00058 -2.09672 D77 -2.10996 0.00000 0.00073 -0.00142 -0.00069 -2.11065 D78 0.00140 0.00000 0.00123 -0.00170 -0.00047 0.00094 D79 2.07576 -0.00005 0.00120 -0.00193 -0.00073 2.07503 D80 2.09892 0.00005 0.00095 -0.00132 -0.00037 2.09856 D81 -2.07290 0.00005 0.00145 -0.00159 -0.00014 -2.07304 D82 0.00146 0.00000 0.00142 -0.00183 -0.00041 0.00105 D83 -0.02538 -0.00006 -0.00527 -0.00063 -0.00590 -0.03129 D84 3.13951 -0.00009 -0.00676 -0.00110 -0.00786 3.13166 D85 0.02540 0.00010 0.00553 0.00071 0.00624 0.03164 D86 -3.13116 -0.00013 -0.00054 -0.00014 -0.00068 -3.13184 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.008491 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-1.249122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358620 -0.013213 0.320820 2 6 0 1.040507 0.037359 0.866468 3 6 0 -0.002898 2.351091 0.406853 4 6 0 -0.902278 1.192144 0.081699 5 6 0 1.924648 0.814884 -0.119441 6 6 0 1.298232 2.203810 -0.395689 7 1 0 -0.485231 3.335969 0.188834 8 1 0 1.462263 -0.982380 1.046533 9 6 0 0.381640 2.232100 1.890192 10 1 0 1.103722 3.045205 2.155159 11 1 0 -0.535298 2.375632 2.515735 12 6 0 0.998420 0.862817 2.162299 13 1 0 2.035671 0.975377 2.567383 14 1 0 0.394294 0.310028 2.925342 15 6 0 2.010366 0.171746 -1.483968 16 6 0 1.085517 2.220546 -1.891599 17 8 0 2.422951 -0.908607 -1.871929 18 8 0 0.634687 3.053398 -2.660161 19 8 0 1.535290 1.033617 -2.476503 20 1 0 2.960315 0.910620 0.299560 21 1 0 2.004121 3.031100 -0.122545 22 1 0 -0.842648 -0.980639 0.159943 23 1 0 -1.906733 1.378701 -0.308674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502614 0.000000 3 C 2.392462 2.579398 0.000000 4 C 1.343736 2.392447 1.502587 0.000000 5 C 2.468377 1.535665 2.520387 2.859072 0.000000 6 C 2.858975 2.520511 1.535808 2.468525 1.548491 7 H 3.354172 3.697011 1.118106 2.186639 3.501202 8 H 2.186677 1.118109 3.697014 3.354178 2.191678 9 C 2.837666 2.509782 1.536985 2.449613 2.903102 10 H 3.854499 3.272897 2.182424 3.428864 3.289689 11 H 3.248915 3.266613 2.175186 2.731273 3.928284 12 C 2.449496 1.536987 2.509818 2.837253 2.463033 13 H 3.428846 2.182507 3.273567 3.854498 2.693901 14 H 2.730367 2.175064 3.265959 3.247389 3.444934 15 C 2.983884 2.546220 3.518236 3.460639 1.510930 16 C 3.459770 3.517850 2.546482 2.983764 2.412586 17 O 3.653357 3.210113 4.658672 4.391693 2.507976 18 O 4.390559 4.658143 3.210346 3.652989 3.623562 19 O 3.536632 3.523180 3.523564 3.537127 2.398997 20 H 3.445177 2.183948 3.296528 3.878961 1.121308 21 H 3.879041 3.296845 2.184216 3.445378 2.217643 22 H 1.093653 2.254278 3.444789 2.175009 3.310572 23 H 2.174935 3.444762 2.254353 1.093675 3.877265 6 7 8 9 10 6 C 0.000000 7 H 2.191847 0.000000 8 H 3.501245 4.814199 0.000000 9 C 2.462965 2.205586 3.494623 0.000000 10 H 2.693066 2.544749 4.192737 1.119263 0.000000 11 H 3.444960 2.517781 4.174332 1.119232 1.806856 12 C 2.903697 3.494604 2.205638 1.526236 2.184938 13 H 3.291301 4.193427 2.544523 2.184894 2.307086 14 H 3.928456 4.173531 2.518095 2.183130 2.928764 15 C 2.412627 4.363322 2.834759 4.275836 4.724618 16 C 1.511051 2.835422 4.362716 3.846755 4.129969 17 O 3.623730 5.542625 3.073399 5.308913 5.795725 18 O 2.507972 3.074220 5.541837 4.630796 4.838116 19 O 2.399028 4.060462 4.059724 4.672826 5.068040 20 H 2.217708 4.215016 2.526970 3.305448 3.383288 21 H 1.121292 2.527207 4.215255 2.705912 2.449256 22 H 3.877217 4.331476 2.469546 3.848940 4.896597 23 H 3.310616 2.469631 4.331446 3.286328 4.232085 11 12 13 14 15 11 H 0.000000 12 C 2.183075 0.000000 13 H 2.928014 1.119220 0.000000 14 H 2.301877 1.119276 1.806916 0.000000 15 C 5.228302 3.846671 4.130364 4.698173 0.000000 16 C 4.698477 4.276108 4.726072 5.227886 2.284533 17 O 6.228086 4.630576 4.838065 5.349237 1.219796 18 O 5.349591 5.309149 5.797252 6.227496 3.402917 19 O 5.568732 4.672889 5.068980 5.568248 1.397729 20 H 4.390558 2.705756 2.449934 3.720203 2.151583 21 H 3.720055 3.306569 3.385662 4.391514 3.166926 22 H 4.112028 3.285923 4.231606 3.292913 3.488570 23 H 3.294236 3.848605 4.896624 4.110432 4.264003 16 17 18 19 20 16 C 0.000000 17 O 3.403045 0.000000 18 O 1.219663 4.417769 0.000000 19 O 1.397572 2.219389 2.219084 0.000000 20 H 3.167325 2.883351 4.331280 3.122875 0.000000 21 H 2.151833 4.330941 2.883632 3.122637 2.364088 22 H 4.263125 3.846795 5.138965 4.081993 4.249574 23 H 3.488253 5.140205 3.846156 4.082412 4.927190 21 22 23 21 H 0.000000 22 H 4.927265 0.000000 23 H 4.249688 2.630279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993828 -0.671378 1.457746 2 6 0 1.073483 -1.289668 0.090551 3 6 0 1.073959 1.289730 0.089715 4 6 0 0.994407 0.672358 1.457301 5 6 0 -0.103013 -0.774252 -0.751156 6 6 0 -0.103032 0.774239 -0.751514 7 1 0 1.064959 2.407143 0.128039 8 1 0 1.063922 -2.407056 0.129564 9 6 0 2.353821 0.762679 -0.578488 10 1 0 2.415916 1.152379 -1.625879 11 1 0 3.241991 1.150896 -0.018917 12 6 0 2.353861 -0.763557 -0.577407 13 1 0 2.416955 -1.154706 -1.624152 14 1 0 3.241487 -1.150980 -0.016334 15 6 0 -1.453729 -1.142249 -0.182776 16 6 0 -1.453628 1.142284 -0.182560 17 8 0 -2.001783 -2.208924 0.040255 18 8 0 -2.001610 2.208845 0.040466 19 8 0 -2.205080 0.000118 0.107246 20 1 0 -0.027012 -1.182331 -1.792802 21 1 0 -0.027428 1.181757 -1.793391 22 1 0 0.948341 -1.314406 2.341218 23 1 0 0.948917 1.315873 2.340446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077017 0.8809280 0.6589690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1244183782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170020922 A.U. after 11 cycles Convg = 0.5197D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043346 -0.000245903 0.000114628 2 6 0.000010424 0.000026887 0.000084605 3 6 0.000077721 0.000043581 0.000073677 4 6 -0.000139291 0.000197555 -0.000086977 5 6 0.000123677 -0.000020473 0.000145020 6 6 -0.000080907 0.000064772 0.000101643 7 1 -0.000006203 0.000004277 0.000007705 8 1 -0.000007244 -0.000007671 0.000019186 9 6 -0.000041366 0.000076108 -0.000035744 10 1 -0.000004308 0.000011632 -0.000007958 11 1 -0.000032433 0.000016498 -0.000001912 12 6 0.000014257 -0.000097778 -0.000009686 13 1 0.000025516 -0.000017200 -0.000000413 14 1 0.000009132 -0.000013823 0.000003213 15 6 0.000125572 -0.000362675 0.000047543 16 6 -0.000041990 0.000282516 0.000192284 17 8 0.000046483 -0.000063076 -0.000007889 18 8 -0.000161346 0.000302369 -0.000212823 19 8 0.000021339 -0.000236449 -0.000443435 20 1 0.000006118 0.000026465 0.000033491 21 1 -0.000005873 0.000006916 0.000024555 22 1 0.000012738 -0.000018294 -0.000031946 23 1 0.000004638 0.000023765 -0.000008767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443435 RMS 0.000116561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000544029 RMS 0.000076784 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 16 DE= -1.12D-05 DEPred=-1.25D-05 R= 9.00D-01 SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.0267D+00 6.3384D-02 Trust test= 9.00D-01 RLast= 2.11D-02 DXMaxT set to 6.10D-01 ITU= 1 -1 1 0 0 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00401 0.00566 0.00689 0.00996 0.01296 Eigenvalues --- 0.01756 0.01852 0.01986 0.02900 0.03094 Eigenvalues --- 0.03456 0.03777 0.04512 0.04602 0.04741 Eigenvalues --- 0.04857 0.04998 0.05047 0.05222 0.05356 Eigenvalues --- 0.05759 0.06330 0.07633 0.07824 0.07891 Eigenvalues --- 0.08140 0.08379 0.08541 0.09209 0.09341 Eigenvalues --- 0.12332 0.14730 0.15166 0.15973 0.16698 Eigenvalues --- 0.19300 0.20620 0.22481 0.23792 0.24194 Eigenvalues --- 0.24565 0.26292 0.27321 0.29109 0.29457 Eigenvalues --- 0.29966 0.31199 0.31451 0.31498 0.31540 Eigenvalues --- 0.31579 0.31595 0.32850 0.33690 0.33768 Eigenvalues --- 0.36878 0.37179 0.39203 0.46033 0.50388 Eigenvalues --- 0.53231 0.95572 1.09404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.33741554D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50757 0.21514 0.25829 0.01900 Iteration 1 RMS(Cart)= 0.00032011 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83953 0.00004 0.00024 -0.00028 -0.00004 2.83948 R2 2.53929 0.00027 0.00015 0.00025 0.00041 2.53970 R3 2.06671 0.00002 0.00002 -0.00001 0.00001 2.06672 R4 2.90199 0.00009 0.00025 -0.00002 0.00022 2.90221 R5 2.11292 0.00001 0.00000 0.00001 0.00001 2.11293 R6 2.90448 -0.00003 0.00004 -0.00025 -0.00021 2.90428 R7 2.83948 0.00004 0.00015 -0.00005 0.00009 2.83957 R8 2.90226 0.00001 0.00023 -0.00027 -0.00004 2.90222 R9 2.11291 0.00000 0.00002 -0.00001 0.00001 2.11293 R10 2.90448 -0.00003 -0.00006 -0.00001 -0.00007 2.90442 R11 2.06675 0.00000 -0.00001 0.00000 0.00000 2.06674 R12 2.92622 0.00022 0.00016 0.00010 0.00026 2.92648 R13 2.85524 0.00027 0.00041 0.00014 0.00055 2.85580 R14 2.11897 0.00002 -0.00013 0.00015 0.00002 2.11899 R15 2.85547 0.00021 0.00027 0.00000 0.00027 2.85574 R16 2.11893 0.00001 0.00000 0.00002 0.00002 2.11895 R17 2.11510 0.00000 0.00009 -0.00007 0.00002 2.11512 R18 2.11504 0.00003 -0.00001 0.00007 0.00006 2.11510 R19 2.88417 0.00013 0.00029 -0.00010 0.00020 2.88436 R20 2.11502 0.00002 0.00000 0.00004 0.00004 2.11506 R21 2.11513 0.00000 0.00005 -0.00004 0.00001 2.11513 R22 2.30508 0.00007 0.00004 -0.00003 0.00001 2.30509 R23 2.64132 0.00039 0.00073 -0.00005 0.00068 2.64201 R24 2.30483 0.00040 0.00021 0.00004 0.00025 2.30508 R25 2.64103 0.00054 0.00063 0.00050 0.00113 2.64216 A1 1.99451 -0.00002 -0.00003 -0.00007 -0.00010 1.99442 A2 2.08896 0.00000 -0.00011 0.00009 -0.00002 2.08895 A3 2.19969 0.00002 0.00015 -0.00003 0.00012 2.19981 A4 1.89652 0.00000 -0.00003 0.00003 0.00000 1.89652 A5 1.95952 0.00000 0.00010 -0.00024 -0.00014 1.95938 A6 1.87416 0.00000 0.00001 0.00006 0.00007 1.87423 A7 1.92622 0.00000 -0.00003 0.00010 0.00007 1.92629 A8 1.85993 0.00002 0.00011 0.00010 0.00021 1.86014 A9 1.94375 -0.00001 -0.00015 -0.00004 -0.00019 1.94356 A10 1.89658 0.00000 -0.00022 0.00007 -0.00016 1.89642 A11 1.95951 0.00000 -0.00013 0.00004 -0.00008 1.95942 A12 1.87432 0.00000 0.00028 -0.00017 0.00011 1.87443 A13 1.92628 -0.00001 -0.00017 0.00016 -0.00001 1.92627 A14 1.85973 0.00003 -0.00001 0.00023 0.00022 1.85995 A15 1.94368 -0.00001 0.00026 -0.00032 -0.00006 1.94362 A16 1.99456 -0.00002 -0.00001 -0.00008 -0.00010 1.99447 A17 2.19952 0.00003 0.00045 -0.00021 0.00024 2.19975 A18 2.08909 -0.00002 -0.00044 0.00030 -0.00014 2.08895 A19 1.91322 -0.00002 -0.00015 -0.00003 -0.00017 1.91304 A20 1.97899 -0.00003 -0.00021 0.00028 0.00008 1.97906 A21 1.91250 0.00001 -0.00001 -0.00006 -0.00007 1.91243 A22 1.81691 0.00006 0.00003 0.00005 0.00008 1.81699 A23 1.94305 -0.00002 -0.00007 -0.00016 -0.00023 1.94282 A24 1.89801 0.00000 0.00040 -0.00008 0.00032 1.89833 A25 1.91294 0.00000 0.00010 -0.00007 0.00003 1.91297 A26 1.97903 -0.00003 -0.00019 0.00026 0.00006 1.97910 A27 1.91271 0.00000 -0.00016 -0.00006 -0.00022 1.91249 A28 1.81676 0.00007 0.00029 -0.00006 0.00024 1.81700 A29 1.94298 -0.00002 -0.00009 -0.00006 -0.00016 1.94282 A30 1.89822 -0.00001 0.00007 -0.00001 0.00006 1.89829 A31 1.91095 -0.00002 -0.00022 0.00016 -0.00006 1.91089 A32 1.90128 -0.00002 0.00017 -0.00021 -0.00004 1.90123 A33 1.92051 0.00002 -0.00006 0.00000 -0.00005 1.92046 A34 1.87870 0.00000 -0.00004 0.00005 0.00001 1.87871 A35 1.92713 0.00000 -0.00001 0.00005 0.00004 1.92716 A36 1.92462 0.00002 0.00016 -0.00005 0.00011 1.92473 A37 1.92046 0.00002 0.00002 -0.00003 -0.00001 1.92045 A38 1.91111 -0.00001 0.00008 -0.00015 -0.00007 1.91103 A39 1.90107 -0.00001 -0.00024 0.00018 -0.00005 1.90101 A40 1.92711 0.00000 0.00006 0.00002 0.00009 1.92720 A41 1.92465 0.00001 0.00003 0.00004 0.00006 1.92471 A42 1.87879 0.00000 0.00004 -0.00006 -0.00001 1.87877 A43 2.32324 0.00000 0.00003 0.00001 0.00004 2.32328 A44 1.93858 -0.00004 -0.00016 0.00010 -0.00005 1.93853 A45 2.02111 0.00004 0.00010 -0.00011 0.00000 2.02110 A46 2.32324 -0.00003 0.00013 -0.00011 0.00003 2.32327 A47 1.93865 -0.00006 -0.00024 0.00009 -0.00014 1.93850 A48 2.02102 0.00009 0.00010 0.00001 0.00012 2.02114 A49 1.91334 -0.00003 0.00008 -0.00017 -0.00010 1.91324 D1 -0.99942 -0.00002 -0.00009 0.00020 0.00011 -0.99931 D2 -3.13501 -0.00001 -0.00010 0.00021 0.00011 -3.13490 D3 1.00600 0.00000 0.00003 0.00036 0.00039 1.00639 D4 2.14892 -0.00002 -0.00140 0.00046 -0.00094 2.14797 D5 0.01332 -0.00002 -0.00141 0.00047 -0.00094 0.01238 D6 -2.12885 0.00000 -0.00128 0.00062 -0.00066 -2.12951 D7 0.00046 -0.00001 -0.00010 -0.00041 -0.00052 -0.00005 D8 -3.13497 0.00001 -0.00075 0.00021 -0.00053 -3.13550 D9 3.13481 0.00000 0.00131 -0.00069 0.00061 3.13543 D10 -0.00062 0.00001 0.00067 -0.00007 0.00060 -0.00002 D11 0.95054 0.00003 -0.00001 0.00034 0.00033 0.95087 D12 -1.07136 -0.00002 0.00017 0.00013 0.00029 -1.07107 D13 3.08775 -0.00001 -0.00020 0.00008 -0.00012 3.08763 D14 3.10620 0.00003 0.00007 0.00012 0.00020 3.10640 D15 1.08430 -0.00002 0.00025 -0.00009 0.00016 1.08446 D16 -1.03978 -0.00001 -0.00011 -0.00013 -0.00025 -1.04002 D17 -1.06412 0.00002 -0.00006 0.00020 0.00014 -1.06399 D18 -3.08603 -0.00002 0.00012 -0.00001 0.00010 -3.08593 D19 1.07308 -0.00002 -0.00025 -0.00006 -0.00031 1.07277 D20 -0.96141 -0.00002 -0.00021 0.00024 0.00002 -0.96138 D21 -3.08257 -0.00002 -0.00035 0.00032 -0.00003 -3.08260 D22 1.15030 0.00000 -0.00031 0.00037 0.00006 1.15036 D23 1.06826 -0.00001 -0.00018 0.00035 0.00016 1.06843 D24 -1.05290 -0.00001 -0.00033 0.00044 0.00011 -1.05279 D25 -3.10321 0.00001 -0.00029 0.00049 0.00020 -3.10301 D26 -3.11330 0.00000 -0.00024 0.00051 0.00027 -3.11303 D27 1.04873 -0.00001 -0.00038 0.00060 0.00022 1.04895 D28 -1.00159 0.00001 -0.00034 0.00065 0.00031 -1.00128 D29 0.99891 0.00004 0.00019 0.00036 0.00055 0.99945 D30 -2.14842 0.00003 0.00079 -0.00023 0.00056 -2.14786 D31 3.13461 0.00003 -0.00027 0.00063 0.00037 3.13497 D32 -0.01272 0.00001 0.00033 0.00005 0.00038 -0.01234 D33 -1.00639 0.00001 0.00016 0.00015 0.00031 -1.00608 D34 2.12947 0.00000 0.00077 -0.00044 0.00033 2.12979 D35 -0.95094 -0.00004 -0.00027 0.00015 -0.00012 -0.95106 D36 1.07064 0.00003 0.00005 0.00019 0.00023 1.07087 D37 -3.08802 0.00000 -0.00011 0.00031 0.00020 -3.08782 D38 -3.10665 -0.00003 0.00015 -0.00005 0.00010 -3.10656 D39 -1.08508 0.00004 0.00046 -0.00001 0.00045 -1.08463 D40 1.03945 0.00000 0.00030 0.00011 0.00042 1.03987 D41 1.06384 -0.00003 -0.00006 0.00010 0.00004 1.06388 D42 3.08541 0.00004 0.00025 0.00014 0.00040 3.08581 D43 -1.07324 0.00000 0.00009 0.00027 0.00036 -1.07288 D44 3.08146 0.00002 -0.00051 0.00067 0.00016 3.08162 D45 -1.15148 0.00000 -0.00059 0.00070 0.00011 -1.15137 D46 0.96035 0.00002 -0.00032 0.00051 0.00019 0.96054 D47 1.05174 0.00000 -0.00038 0.00056 0.00018 1.05192 D48 3.10199 -0.00001 -0.00046 0.00059 0.00013 3.10211 D49 -1.06937 0.00001 -0.00020 0.00040 0.00021 -1.06916 D50 -1.04979 0.00001 -0.00032 0.00041 0.00009 -1.04970 D51 1.00045 -0.00001 -0.00040 0.00044 0.00004 1.00049 D52 3.11228 0.00001 -0.00013 0.00025 0.00012 3.11240 D53 0.00034 0.00000 0.00018 -0.00038 -0.00020 0.00014 D54 -2.12189 0.00000 0.00019 -0.00061 -0.00042 -2.12231 D55 2.11929 -0.00002 -0.00001 -0.00054 -0.00055 2.11874 D56 2.12273 -0.00001 -0.00012 -0.00003 -0.00015 2.12258 D57 0.00050 -0.00001 -0.00011 -0.00026 -0.00038 0.00013 D58 -2.04150 -0.00003 -0.00031 -0.00020 -0.00051 -2.04201 D59 -2.11858 0.00002 0.00034 -0.00018 0.00016 -2.11842 D60 2.04237 0.00002 0.00035 -0.00041 -0.00006 2.04231 D61 0.00037 0.00000 0.00015 -0.00034 -0.00020 0.00018 D62 -1.07157 -0.00001 -0.00089 0.00024 -0.00066 -1.07222 D63 2.09636 0.00000 -0.00037 0.00020 -0.00017 2.09619 D64 3.13351 0.00000 -0.00063 0.00009 -0.00054 3.13297 D65 0.01825 0.00000 -0.00010 0.00005 -0.00005 0.01820 D66 1.06059 -0.00001 -0.00076 0.00029 -0.00047 1.06012 D67 -2.05467 0.00000 -0.00024 0.00025 0.00002 -2.05466 D68 1.07175 -0.00003 -0.00060 0.00093 0.00033 1.07208 D69 -2.09684 -0.00001 0.00009 0.00040 0.00049 -2.09635 D70 -3.13373 0.00000 -0.00040 0.00094 0.00055 -3.13318 D71 -0.01913 0.00002 0.00030 0.00041 0.00071 -0.01842 D72 -1.06086 0.00001 -0.00032 0.00084 0.00052 -1.06034 D73 2.05373 0.00002 0.00038 0.00031 0.00068 2.05442 D74 0.00078 -0.00001 0.00037 -0.00064 -0.00027 0.00051 D75 2.11237 -0.00001 0.00052 -0.00083 -0.00031 2.11206 D76 -2.09672 -0.00001 0.00063 -0.00087 -0.00023 -2.09695 D77 -2.11065 0.00001 0.00068 -0.00087 -0.00018 -2.11084 D78 0.00094 0.00000 0.00083 -0.00106 -0.00023 0.00071 D79 2.07503 0.00001 0.00094 -0.00109 -0.00015 2.07488 D80 2.09856 0.00000 0.00064 -0.00093 -0.00029 2.09827 D81 -2.07304 -0.00001 0.00079 -0.00112 -0.00033 -2.07337 D82 0.00105 -0.00001 0.00090 -0.00116 -0.00025 0.00080 D83 -0.03129 0.00001 0.00030 0.00022 0.00051 -0.03077 D84 3.13166 0.00001 0.00072 0.00018 0.00091 3.13256 D85 0.03164 -0.00002 -0.00038 -0.00040 -0.00078 0.03086 D86 -3.13184 -0.00001 0.00019 -0.00084 -0.00065 -3.13249 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.037430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358597 -0.013389 0.321201 2 6 0 1.040532 0.037410 0.866762 3 6 0 -0.002847 2.351069 0.406943 4 6 0 -0.902231 1.192120 0.081579 5 6 0 1.924674 0.814689 -0.119523 6 6 0 1.298191 2.203750 -0.395706 7 1 0 -0.485211 3.335931 0.188883 8 1 0 1.462194 -0.982324 1.047097 9 6 0 0.381494 2.232166 1.890304 10 1 0 1.103420 3.045417 2.155294 11 1 0 -0.535596 2.375632 2.515694 12 6 0 0.998512 0.862884 2.162455 13 1 0 2.035844 0.975501 2.567377 14 1 0 0.394566 0.310005 2.925583 15 6 0 2.010113 0.171268 -1.484259 16 6 0 1.085473 2.220976 -1.891755 17 8 0 2.423012 -0.908943 -1.872294 18 8 0 0.635056 3.054332 -2.660221 19 8 0 1.534658 1.033286 -2.476995 20 1 0 2.960311 0.910663 0.299525 21 1 0 2.004102 3.030919 -0.122217 22 1 0 -0.842264 -0.980922 0.159841 23 1 0 -1.906469 1.378864 -0.309257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502590 0.000000 3 C 2.392607 2.579359 0.000000 4 C 1.343952 2.392529 1.502637 0.000000 5 C 2.468456 1.535783 2.520510 2.859071 0.000000 6 C 2.859127 2.520564 1.535789 2.468411 1.548628 7 H 3.354323 3.696979 1.118114 2.186629 3.501332 8 H 2.186559 1.118113 3.696978 3.354241 2.191836 9 C 2.837664 2.509766 1.536950 2.449721 2.903455 10 H 3.854566 3.272976 2.182356 3.428942 3.290197 11 H 3.248777 3.266563 2.175146 2.731308 3.928593 12 C 2.449452 1.536877 2.509829 2.837475 2.463234 13 H 3.428784 2.182373 3.273519 3.854660 2.694003 14 H 2.730320 2.174931 3.266103 3.247795 3.445085 15 C 2.984052 2.546626 3.518549 3.460597 1.511223 16 C 3.460476 3.518436 2.546640 2.983883 2.413028 17 O 3.653873 3.210805 4.659120 4.391962 2.508277 18 O 4.391711 4.658952 3.210761 3.653567 3.624122 19 O 3.536925 3.523726 3.523857 3.536942 2.399494 20 H 3.445213 2.184006 3.296455 3.878911 1.121319 21 H 3.879017 3.296611 2.184044 3.445212 2.217655 22 H 1.093660 2.254253 3.444974 2.175277 3.310319 23 H 2.175259 3.444900 2.254307 1.093673 3.877106 6 7 8 9 10 6 C 0.000000 7 H 2.191827 0.000000 8 H 3.501377 4.814171 0.000000 9 C 2.463124 2.205517 3.494547 0.000000 10 H 2.693314 2.544586 4.192793 1.119273 0.000000 11 H 3.445079 2.517690 4.174183 1.119263 1.806896 12 C 2.903776 3.494622 2.205406 1.526340 2.185065 13 H 3.291290 4.193398 2.544288 2.185066 2.307332 14 H 3.928583 4.173699 2.517668 2.183272 2.928873 15 C 2.413041 4.363616 2.835269 4.276374 4.725375 16 C 1.511195 2.835354 4.363473 3.847035 4.130209 17 O 3.624141 5.543030 3.074313 5.309568 5.796530 18 O 2.508240 3.074360 5.542828 4.631147 4.838246 19 O 2.399514 4.060659 4.060438 4.673371 5.068800 20 H 2.217670 4.214949 2.527176 3.305638 3.383652 21 H 1.121301 2.527152 4.215101 2.705753 2.449182 22 H 3.877153 4.331692 2.469362 3.849159 4.896828 23 H 3.310251 2.469459 4.331604 3.286483 4.232120 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.928369 1.119242 0.000000 14 H 2.302178 1.119281 1.806928 0.000000 15 C 5.228717 3.847101 4.130764 4.698505 0.000000 16 C 4.698658 4.276516 4.726338 5.228375 2.285238 17 O 6.228663 4.631174 4.838565 5.349771 1.219801 18 O 5.349874 5.309684 5.797545 6.228191 3.403781 19 O 5.569092 4.673434 5.069538 5.568734 1.398091 20 H 4.390775 2.705817 2.449898 3.720217 2.152084 21 H 3.719952 3.306254 3.385214 4.391248 3.167460 22 H 4.112243 3.286113 4.231705 3.293261 3.488074 23 H 3.294418 3.848962 4.896893 4.111133 4.263629 16 17 18 19 20 16 C 0.000000 17 O 3.403789 0.000000 18 O 1.219794 4.418729 0.000000 19 O 1.398170 2.219705 2.219793 0.000000 20 H 3.167593 2.883826 4.331538 3.123553 0.000000 21 H 2.152012 4.331371 2.883799 3.123443 2.363829 22 H 4.263492 3.846659 5.139893 4.081629 4.249374 23 H 3.487860 5.140190 3.846241 4.081650 4.927005 21 22 23 21 H 0.000000 22 H 4.927091 0.000000 23 H 4.249334 2.630813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994163 -0.671849 1.457601 2 6 0 1.073894 -1.289635 0.090209 3 6 0 1.073952 1.289723 0.089961 4 6 0 0.994155 0.672103 1.457476 5 6 0 -0.102954 -0.774299 -0.751271 6 6 0 -0.103010 0.774328 -0.751332 7 1 0 1.064828 2.407133 0.128557 8 1 0 1.064708 -2.407038 0.129000 9 6 0 2.353991 0.763068 -0.578134 10 1 0 2.416208 1.153177 -1.625376 11 1 0 3.241990 1.151274 -0.018220 12 6 0 2.354124 -0.763272 -0.577580 13 1 0 2.417149 -1.154155 -1.624451 14 1 0 3.241762 -1.150904 -0.016661 15 6 0 -1.453802 -1.142627 -0.182643 16 6 0 -1.453785 1.142611 -0.182575 17 8 0 -2.001947 -2.209380 0.039818 18 8 0 -2.001886 2.209349 0.040028 19 8 0 -2.205333 -0.000060 0.107872 20 1 0 -0.026779 -1.181943 -1.793086 21 1 0 -0.027051 1.181886 -1.793178 22 1 0 0.948090 -1.315217 2.340804 23 1 0 0.948052 1.315596 2.340601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073913 0.8807897 0.6588059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0937479826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170806849 A.U. after 10 cycles Convg = 0.4707D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052104 0.000031541 -0.000035075 2 6 0.000036848 -0.000003777 -0.000001697 3 6 0.000025473 -0.000008865 0.000014718 4 6 -0.000013279 -0.000029617 0.000014515 5 6 0.000003398 -0.000024596 -0.000021606 6 6 -0.000014564 -0.000012038 -0.000023549 7 1 -0.000004323 0.000005983 0.000007058 8 1 0.000010289 -0.000010415 0.000002807 9 6 -0.000006219 0.000023092 -0.000029166 10 1 -0.000005948 -0.000002503 -0.000001017 11 1 -0.000007486 0.000000999 -0.000008821 12 6 0.000006271 -0.000002513 0.000009310 13 1 0.000008274 -0.000000755 0.000001195 14 1 0.000005682 0.000001719 0.000005987 15 6 0.000004822 0.000028063 -0.000006830 16 6 0.000037572 -0.000054107 -0.000027468 17 8 -0.000011087 0.000020204 0.000017064 18 8 0.000009509 -0.000026463 0.000016487 19 8 -0.000033020 0.000061372 0.000078319 20 1 -0.000006215 -0.000002043 -0.000007490 21 1 0.000001306 0.000004256 -0.000000181 22 1 -0.000005025 0.000005296 -0.000006028 23 1 0.000009827 -0.000004833 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078319 RMS 0.000021493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095053 RMS 0.000012579 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 16 17 DE= -7.86D-07 DEPred=-1.04D-06 R= 7.58D-01 SS= 1.41D+00 RLast= 4.05D-03 DXNew= 1.0267D+00 1.2148D-02 Trust test= 7.58D-01 RLast= 4.05D-03 DXMaxT set to 6.10D-01 ITU= 1 1 -1 1 0 0 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00394 0.00553 0.00687 0.00991 0.01294 Eigenvalues --- 0.01762 0.01868 0.01988 0.02910 0.03148 Eigenvalues --- 0.03448 0.03761 0.04521 0.04615 0.04741 Eigenvalues --- 0.04821 0.04998 0.05039 0.05234 0.05355 Eigenvalues --- 0.05756 0.06330 0.07632 0.07821 0.07897 Eigenvalues --- 0.08113 0.08417 0.08575 0.09239 0.09366 Eigenvalues --- 0.12348 0.14634 0.15238 0.15976 0.16752 Eigenvalues --- 0.19302 0.20637 0.22954 0.23736 0.24280 Eigenvalues --- 0.24570 0.26618 0.27356 0.29295 0.29487 Eigenvalues --- 0.30634 0.31198 0.31467 0.31511 0.31516 Eigenvalues --- 0.31580 0.31617 0.33266 0.33727 0.33795 Eigenvalues --- 0.36973 0.37171 0.39183 0.48727 0.50846 Eigenvalues --- 0.58795 0.98332 1.11370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.18549285D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77472 0.14441 0.03940 0.03800 0.00347 Iteration 1 RMS(Cart)= 0.00014285 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83948 0.00005 0.00004 0.00016 0.00020 2.83969 R2 2.53970 -0.00003 -0.00007 0.00005 -0.00002 2.53968 R3 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R4 2.90221 -0.00002 -0.00002 -0.00001 -0.00003 2.90218 R5 2.11293 0.00001 0.00000 0.00005 0.00004 2.11297 R6 2.90428 0.00001 0.00004 0.00007 0.00011 2.90439 R7 2.83957 0.00001 0.00000 0.00002 0.00002 2.83959 R8 2.90222 -0.00001 0.00004 -0.00005 -0.00001 2.90221 R9 2.11293 0.00001 0.00000 0.00002 0.00002 2.11295 R10 2.90442 -0.00003 -0.00001 -0.00019 -0.00020 2.90422 R11 2.06674 -0.00001 0.00000 -0.00003 -0.00003 2.06671 R12 2.92648 -0.00001 -0.00003 0.00006 0.00002 2.92651 R13 2.85580 -0.00005 -0.00006 -0.00005 -0.00011 2.85569 R14 2.11899 -0.00001 -0.00003 0.00000 -0.00002 2.11896 R15 2.85574 -0.00003 -0.00002 -0.00004 -0.00006 2.85568 R16 2.11895 0.00000 0.00000 0.00001 0.00001 2.11896 R17 2.11512 -0.00001 0.00001 -0.00002 -0.00001 2.11511 R18 2.11510 0.00000 -0.00002 0.00003 0.00001 2.11511 R19 2.88436 0.00002 0.00000 0.00008 0.00008 2.88444 R20 2.11506 0.00001 -0.00001 0.00004 0.00003 2.11509 R21 2.11513 0.00000 0.00001 0.00000 0.00000 2.11514 R22 2.30509 -0.00003 0.00000 -0.00004 -0.00004 2.30505 R23 2.64201 -0.00003 -0.00002 -0.00001 -0.00003 2.64198 R24 2.30508 -0.00003 -0.00003 0.00003 0.00001 2.30508 R25 2.64216 -0.00010 -0.00015 -0.00007 -0.00022 2.64194 A1 1.99442 0.00000 0.00002 -0.00001 0.00001 1.99443 A2 2.08895 0.00001 -0.00001 0.00005 0.00003 2.08898 A3 2.19981 -0.00001 -0.00001 -0.00004 -0.00004 2.19976 A4 1.89652 0.00000 -0.00001 -0.00006 -0.00007 1.89645 A5 1.95938 0.00001 0.00005 0.00000 0.00005 1.95943 A6 1.87423 0.00000 -0.00002 0.00010 0.00008 1.87431 A7 1.92629 0.00000 -0.00002 0.00002 0.00001 1.92630 A8 1.86014 -0.00001 -0.00004 -0.00005 -0.00009 1.86005 A9 1.94356 0.00000 0.00002 -0.00001 0.00001 1.94357 A10 1.89642 0.00000 0.00001 -0.00002 -0.00001 1.89641 A11 1.95942 0.00000 0.00000 -0.00003 -0.00003 1.95940 A12 1.87443 0.00001 0.00001 0.00001 0.00002 1.87445 A13 1.92627 0.00001 -0.00002 0.00007 0.00005 1.92632 A14 1.85995 -0.00001 -0.00006 0.00012 0.00006 1.86001 A15 1.94362 -0.00001 0.00005 -0.00015 -0.00009 1.94353 A16 1.99447 0.00000 0.00002 -0.00004 -0.00002 1.99445 A17 2.19975 -0.00001 0.00001 0.00000 0.00001 2.19977 A18 2.08895 0.00000 -0.00003 0.00004 0.00001 2.08895 A19 1.91304 0.00000 0.00002 -0.00004 -0.00002 1.91302 A20 1.97906 0.00000 -0.00005 0.00007 0.00001 1.97908 A21 1.91243 0.00000 0.00002 0.00003 0.00004 1.91247 A22 1.81699 -0.00001 -0.00001 -0.00001 -0.00002 1.81696 A23 1.94282 0.00000 0.00004 -0.00004 0.00000 1.94282 A24 1.89833 0.00000 -0.00001 0.00000 -0.00001 1.89832 A25 1.91297 0.00000 0.00001 0.00003 0.00004 1.91301 A26 1.97910 0.00000 -0.00004 0.00003 -0.00001 1.97909 A27 1.91249 0.00000 0.00003 -0.00003 0.00000 1.91249 A28 1.81700 -0.00001 -0.00001 -0.00001 -0.00002 1.81698 A29 1.94282 0.00000 0.00002 -0.00004 -0.00002 1.94280 A30 1.89829 0.00000 -0.00001 0.00002 0.00001 1.89829 A31 1.91089 0.00000 -0.00002 0.00003 0.00001 1.91090 A32 1.90123 -0.00001 0.00003 -0.00011 -0.00008 1.90116 A33 1.92046 0.00001 0.00001 0.00001 0.00002 1.92048 A34 1.87871 0.00000 -0.00001 0.00001 0.00000 1.87871 A35 1.92716 0.00000 -0.00001 0.00003 0.00002 1.92718 A36 1.92473 0.00000 0.00000 0.00003 0.00003 1.92476 A37 1.92045 -0.00001 0.00001 -0.00003 -0.00002 1.92043 A38 1.91103 0.00000 0.00003 -0.00004 -0.00001 1.91102 A39 1.90101 0.00001 -0.00003 0.00008 0.00005 1.90107 A40 1.92720 0.00001 -0.00001 0.00001 0.00000 1.92720 A41 1.92471 0.00000 -0.00001 0.00003 0.00002 1.92473 A42 1.87877 0.00000 0.00001 -0.00005 -0.00004 1.87874 A43 2.32328 -0.00001 -0.00001 -0.00002 -0.00003 2.32325 A44 1.93853 0.00000 -0.00001 0.00000 -0.00001 1.93851 A45 2.02110 0.00001 0.00002 0.00003 0.00005 2.02115 A46 2.32327 0.00001 0.00001 -0.00002 0.00000 2.32327 A47 1.93850 0.00000 0.00000 0.00001 0.00001 1.93851 A48 2.02114 -0.00001 -0.00001 0.00001 -0.00001 2.02113 A49 1.91324 0.00002 0.00003 0.00003 0.00005 1.91329 D1 -0.99931 0.00000 -0.00003 -0.00007 -0.00010 -0.99941 D2 -3.13490 0.00000 -0.00004 -0.00006 -0.00010 -3.13500 D3 1.00639 -0.00001 -0.00009 -0.00011 -0.00020 1.00619 D4 2.14797 0.00000 -0.00001 -0.00023 -0.00024 2.14773 D5 0.01238 0.00000 -0.00002 -0.00022 -0.00023 0.01215 D6 -2.12951 -0.00001 -0.00006 -0.00027 -0.00034 -2.12985 D7 -0.00005 0.00000 0.00010 0.00000 0.00010 0.00004 D8 -3.13550 0.00000 0.00000 -0.00017 -0.00017 -3.13568 D9 3.13543 0.00000 0.00007 0.00017 0.00024 3.13567 D10 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00005 D11 0.95087 -0.00001 -0.00007 0.00009 0.00001 0.95088 D12 -1.07107 0.00000 -0.00005 0.00009 0.00005 -1.07102 D13 3.08763 0.00000 0.00000 0.00002 0.00002 3.08765 D14 3.10640 0.00000 -0.00003 0.00006 0.00003 3.10643 D15 1.08446 0.00001 0.00000 0.00006 0.00007 1.08453 D16 -1.04002 0.00000 0.00005 -0.00001 0.00004 -1.03998 D17 -1.06399 0.00000 -0.00003 0.00003 0.00000 -1.06399 D18 -3.08593 0.00001 0.00000 0.00003 0.00003 -3.08589 D19 1.07277 0.00000 0.00004 -0.00004 0.00001 1.07278 D20 -0.96138 0.00001 -0.00003 0.00032 0.00028 -0.96110 D21 -3.08260 0.00001 -0.00004 0.00035 0.00030 -3.08229 D22 1.15036 0.00001 -0.00006 0.00038 0.00033 1.15069 D23 1.06843 0.00000 -0.00007 0.00026 0.00020 1.06863 D24 -1.05279 0.00000 -0.00008 0.00030 0.00022 -1.05257 D25 -3.10301 0.00000 -0.00009 0.00033 0.00024 -3.10277 D26 -3.11303 0.00000 -0.00010 0.00026 0.00016 -3.11287 D27 1.04895 0.00000 -0.00011 0.00029 0.00018 1.04913 D28 -1.00128 0.00000 -0.00012 0.00032 0.00020 -1.00108 D29 0.99945 -0.00001 -0.00010 0.00005 -0.00005 0.99940 D30 -2.14786 0.00000 0.00000 0.00020 0.00020 -2.14766 D31 3.13497 0.00000 -0.00012 0.00011 -0.00001 3.13496 D32 -0.01234 0.00000 -0.00002 0.00026 0.00024 -0.01210 D33 -1.00608 -0.00001 -0.00004 -0.00009 -0.00013 -1.00621 D34 2.12979 0.00000 0.00005 0.00007 0.00012 2.12991 D35 -0.95106 0.00000 0.00000 -0.00004 -0.00004 -0.95110 D36 1.07087 -0.00001 -0.00003 -0.00002 -0.00005 1.07083 D37 -3.08782 0.00000 -0.00005 0.00001 -0.00004 -3.08786 D38 -3.10656 0.00000 0.00000 -0.00004 -0.00004 -3.10659 D39 -1.08463 -0.00001 -0.00003 -0.00002 -0.00004 -1.08467 D40 1.03987 0.00000 -0.00004 0.00001 -0.00004 1.03983 D41 1.06388 0.00001 -0.00001 0.00002 0.00001 1.06389 D42 3.08581 0.00000 -0.00004 0.00005 0.00000 3.08581 D43 -1.07288 0.00000 -0.00006 0.00007 0.00001 -1.07287 D44 3.08162 0.00000 -0.00012 0.00038 0.00026 3.08188 D45 -1.15137 0.00000 -0.00012 0.00035 0.00023 -1.15115 D46 0.96054 0.00000 -0.00009 0.00032 0.00023 0.96076 D47 1.05192 0.00000 -0.00010 0.00034 0.00024 1.05216 D48 3.10211 0.00000 -0.00010 0.00030 0.00020 3.10231 D49 -1.06916 0.00000 -0.00008 0.00028 0.00020 -1.06897 D50 -1.04970 0.00000 -0.00007 0.00026 0.00019 -1.04952 D51 1.00049 0.00000 -0.00007 0.00022 0.00015 1.00064 D52 3.11240 0.00000 -0.00005 0.00020 0.00015 3.11255 D53 0.00014 0.00000 0.00006 -0.00006 0.00000 0.00014 D54 -2.12231 0.00000 0.00011 -0.00011 0.00000 -2.12231 D55 2.11874 0.00000 0.00012 -0.00011 0.00001 2.11875 D56 2.12258 0.00000 0.00001 -0.00002 -0.00001 2.12257 D57 0.00013 0.00000 0.00006 -0.00006 -0.00001 0.00012 D58 -2.04201 0.00000 0.00006 -0.00006 0.00000 -2.04201 D59 -2.11842 0.00000 0.00000 -0.00004 -0.00004 -2.11846 D60 2.04231 0.00000 0.00005 -0.00009 -0.00004 2.04227 D61 0.00018 0.00000 0.00006 -0.00008 -0.00003 0.00015 D62 -1.07222 0.00000 -0.00005 -0.00005 -0.00010 -1.07232 D63 2.09619 0.00000 -0.00003 -0.00020 -0.00024 2.09595 D64 3.13297 0.00000 -0.00004 -0.00002 -0.00006 3.13291 D65 0.01820 0.00000 -0.00003 -0.00018 -0.00020 0.01800 D66 1.06012 0.00000 -0.00007 0.00004 -0.00004 1.06008 D67 -2.05466 0.00000 -0.00006 -0.00012 -0.00018 -2.05483 D68 1.07208 0.00000 -0.00022 0.00028 0.00006 1.07214 D69 -2.09635 0.00000 -0.00006 0.00024 0.00018 -2.09617 D70 -3.13318 0.00000 -0.00024 0.00032 0.00009 -3.13309 D71 -0.01842 0.00000 -0.00007 0.00029 0.00021 -0.01821 D72 -1.06034 0.00000 -0.00022 0.00028 0.00006 -1.06028 D73 2.05442 0.00000 -0.00006 0.00025 0.00019 2.05460 D74 0.00051 0.00000 0.00012 -0.00037 -0.00026 0.00026 D75 2.11206 0.00000 0.00015 -0.00044 -0.00029 2.11177 D76 -2.09695 0.00000 0.00015 -0.00047 -0.00032 -2.09728 D77 -2.11084 0.00000 0.00015 -0.00044 -0.00029 -2.11113 D78 0.00071 0.00000 0.00018 -0.00050 -0.00032 0.00039 D79 2.07488 0.00000 0.00018 -0.00053 -0.00036 2.07452 D80 2.09827 0.00000 0.00016 -0.00048 -0.00032 2.09795 D81 -2.07337 0.00000 0.00019 -0.00055 -0.00035 -2.07372 D82 0.00080 0.00000 0.00019 -0.00058 -0.00039 0.00041 D83 -0.03077 0.00000 -0.00002 0.00037 0.00035 -0.03043 D84 3.13256 0.00000 -0.00001 0.00024 0.00023 3.13280 D85 0.03086 -0.00001 0.00006 -0.00041 -0.00035 0.03051 D86 -3.13249 0.00000 0.00019 -0.00044 -0.00025 -3.13274 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.745080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.344 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,9) 1.537 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0937 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5486 -DE/DX = 0.0 ! ! R13 R(5,15) 1.5112 -DE/DX = -0.0001 ! ! R14 R(5,20) 1.1213 -DE/DX = 0.0 ! ! R15 R(6,16) 1.5112 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1213 -DE/DX = 0.0 ! ! R17 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5263 -DE/DX = 0.0 ! ! R20 R(12,13) 1.1192 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R22 R(15,17) 1.2198 -DE/DX = 0.0 ! ! R23 R(15,19) 1.3981 -DE/DX = 0.0 ! ! R24 R(16,18) 1.2198 -DE/DX = 0.0 ! ! R25 R(16,19) 1.3982 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.2716 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.6877 -DE/DX = 0.0 ! ! A3 A(4,1,22) 126.0397 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.6626 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2643 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.3857 -DE/DX = 0.0 ! ! A7 A(5,2,8) 110.3683 -DE/DX = 0.0 ! ! A8 A(5,2,12) 106.5781 -DE/DX = 0.0 ! ! A9 A(8,2,12) 111.3577 -DE/DX = 0.0 ! ! A10 A(4,3,6) 108.6569 -DE/DX = 0.0 ! ! A11 A(4,3,7) 112.2666 -DE/DX = 0.0 ! ! A12 A(4,3,9) 107.3967 -DE/DX = 0.0 ! ! A13 A(6,3,7) 110.3671 -DE/DX = 0.0 ! ! A14 A(6,3,9) 106.5673 -DE/DX = 0.0 ! ! A15 A(7,3,9) 111.3614 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2745 -DE/DX = 0.0 ! ! A17 A(1,4,23) 126.0367 -DE/DX = 0.0 ! ! A18 A(3,4,23) 119.6879 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.6092 -DE/DX = 0.0 ! ! A20 A(2,5,15) 113.3918 -DE/DX = 0.0 ! ! A21 A(2,5,20) 109.5741 -DE/DX = 0.0 ! ! A22 A(6,5,15) 104.1056 -DE/DX = 0.0 ! ! A23 A(6,5,20) 111.3156 -DE/DX = 0.0 ! ! A24 A(15,5,20) 108.7664 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.6054 -DE/DX = 0.0 ! ! A26 A(3,6,16) 113.394 -DE/DX = 0.0 ! ! A27 A(3,6,21) 109.5777 -DE/DX = 0.0 ! ! A28 A(5,6,16) 104.1062 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.3155 -DE/DX = 0.0 ! ! A30 A(16,6,21) 108.7637 -DE/DX = 0.0 ! ! A31 A(3,9,10) 109.4861 -DE/DX = 0.0 ! ! A32 A(3,9,11) 108.9326 -DE/DX = 0.0 ! ! A33 A(3,9,12) 110.034 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.6421 -DE/DX = 0.0 ! ! A35 A(10,9,12) 110.4184 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.2789 -DE/DX = 0.0 ! ! A37 A(2,12,9) 110.0338 -DE/DX = 0.0 ! ! A38 A(2,12,13) 109.4942 -DE/DX = 0.0 ! ! A39 A(2,12,14) 108.92 -DE/DX = 0.0 ! ! A40 A(9,12,13) 110.4203 -DE/DX = 0.0 ! ! A41 A(9,12,14) 110.2779 -DE/DX = 0.0 ! ! A42 A(13,12,14) 107.6458 -DE/DX = 0.0 ! ! A43 A(5,15,17) 133.1142 -DE/DX = 0.0 ! ! A44 A(5,15,19) 111.0694 -DE/DX = 0.0 ! ! A45 A(17,15,19) 115.8008 -DE/DX = 0.0 ! ! A46 A(6,16,18) 133.1136 -DE/DX = 0.0 ! ! A47 A(6,16,19) 111.068 -DE/DX = 0.0 ! ! A48 A(18,16,19) 115.8028 -DE/DX = 0.0 ! ! A49 A(15,19,16) 109.6205 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.2563 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -179.6166 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 57.6621 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 123.0696 -DE/DX = 0.0 ! ! D5 D(22,1,2,8) 0.7093 -DE/DX = 0.0 ! ! D6 D(22,1,2,12) -122.0119 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.6512 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) 179.6468 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 54.4809 -DE/DX = 0.0 ! ! D12 D(1,2,5,15) -61.3676 -DE/DX = 0.0 ! ! D13 D(1,2,5,20) 176.9084 -DE/DX = 0.0 ! ! D14 D(8,2,5,6) 177.9835 -DE/DX = 0.0 ! ! D15 D(8,2,5,15) 62.135 -DE/DX = 0.0 ! ! D16 D(8,2,5,20) -59.589 -DE/DX = 0.0 ! ! D17 D(12,2,5,6) -60.9621 -DE/DX = 0.0 ! ! D18 D(12,2,5,15) -176.8105 -DE/DX = 0.0 ! ! D19 D(12,2,5,20) 61.4654 -DE/DX = 0.0 ! ! D20 D(1,2,12,9) -55.0833 -DE/DX = 0.0 ! ! D21 D(1,2,12,13) -176.6199 -DE/DX = 0.0 ! ! D22 D(1,2,12,14) 65.9108 -DE/DX = 0.0 ! ! D23 D(5,2,12,9) 61.2164 -DE/DX = 0.0 ! ! D24 D(5,2,12,13) -60.3202 -DE/DX = 0.0 ! ! D25 D(5,2,12,14) -177.7895 -DE/DX = 0.0 ! ! D26 D(8,2,12,9) -178.3633 -DE/DX = 0.0 ! ! D27 D(8,2,12,13) 60.1001 -DE/DX = 0.0 ! ! D28 D(8,2,12,14) -57.3691 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 57.2644 -DE/DX = 0.0 ! ! D30 D(6,3,4,23) -123.0631 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 179.6208 -DE/DX = 0.0 ! ! D32 D(7,3,4,23) -0.7067 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -57.6442 -DE/DX = 0.0 ! ! D34 D(9,3,4,23) 122.0282 -DE/DX = 0.0 ! ! D35 D(4,3,6,5) -54.4916 -DE/DX = 0.0 ! ! D36 D(4,3,6,16) 61.3564 -DE/DX = 0.0 ! ! D37 D(4,3,6,21) -176.9188 -DE/DX = 0.0 ! ! D38 D(7,3,6,5) -177.9926 -DE/DX = 0.0 ! ! D39 D(7,3,6,16) -62.1446 -DE/DX = 0.0 ! ! D40 D(7,3,6,21) 59.5802 -DE/DX = 0.0 ! ! D41 D(9,3,6,5) 60.9558 -DE/DX = 0.0 ! ! D42 D(9,3,6,16) 176.8038 -DE/DX = 0.0 ! ! D43 D(9,3,6,21) -61.4714 -DE/DX = 0.0 ! ! D44 D(4,3,9,10) 176.5638 -DE/DX = 0.0 ! ! D45 D(4,3,9,11) -65.9688 -DE/DX = 0.0 ! ! D46 D(4,3,9,12) 55.0346 -DE/DX = 0.0 ! ! D47 D(6,3,9,10) 60.2706 -DE/DX = 0.0 ! ! D48 D(6,3,9,11) 177.7381 -DE/DX = 0.0 ! ! D49 D(6,3,9,12) -61.2585 -DE/DX = 0.0 ! ! D50 D(7,3,9,10) -60.1436 -DE/DX = 0.0 ! ! D51 D(7,3,9,11) 57.3239 -DE/DX = 0.0 ! ! D52 D(7,3,9,12) 178.3273 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0082 -DE/DX = 0.0 ! ! D54 D(2,5,6,16) -121.5996 -DE/DX = 0.0 ! ! D55 D(2,5,6,21) 121.3948 -DE/DX = 0.0 ! ! D56 D(15,5,6,3) 121.6151 -DE/DX = 0.0 ! ! D57 D(15,5,6,16) 0.0073 -DE/DX = 0.0 ! ! D58 D(15,5,6,21) -116.9983 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -121.3765 -DE/DX = 0.0 ! ! D60 D(20,5,6,16) 117.0157 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0101 -DE/DX = 0.0 ! ! D62 D(2,5,15,17) -61.4339 -DE/DX = 0.0 ! ! D63 D(2,5,15,19) 120.1026 -DE/DX = 0.0 ! ! D64 D(6,5,15,17) 179.5062 -DE/DX = 0.0 ! ! D65 D(6,5,15,19) 1.0428 -DE/DX = 0.0 ! ! D66 D(20,5,15,17) 60.7404 -DE/DX = 0.0 ! ! D67 D(20,5,15,19) -117.7231 -DE/DX = 0.0 ! ! D68 D(3,6,16,18) 61.4254 -DE/DX = 0.0 ! ! D69 D(3,6,16,19) -120.1121 -DE/DX = 0.0 ! ! D70 D(5,6,16,18) -179.5179 -DE/DX = 0.0 ! ! D71 D(5,6,16,19) -1.0553 -DE/DX = 0.0 ! ! D72 D(21,6,16,18) -60.7531 -DE/DX = 0.0 ! ! D73 D(21,6,16,19) 117.7094 -DE/DX = 0.0 ! ! D74 D(3,9,12,2) 0.0294 -DE/DX = 0.0 ! ! D75 D(3,9,12,13) 121.0121 -DE/DX = 0.0 ! ! D76 D(3,9,12,14) -120.1466 -DE/DX = 0.0 ! ! D77 D(10,9,12,2) -120.942 -DE/DX = 0.0 ! ! D78 D(10,9,12,13) 0.0407 -DE/DX = 0.0 ! ! D79 D(10,9,12,14) 118.882 -DE/DX = 0.0 ! ! D80 D(11,9,12,2) 120.2219 -DE/DX = 0.0 ! ! D81 D(11,9,12,13) -118.7955 -DE/DX = 0.0 ! ! D82 D(11,9,12,14) 0.0458 -DE/DX = 0.0 ! ! D83 D(5,15,19,16) -1.7631 -DE/DX = 0.0 ! ! D84 D(17,15,19,16) 179.4827 -DE/DX = 0.0 ! ! D85 D(6,16,19,15) 1.7682 -DE/DX = 0.0 ! ! D86 D(18,16,19,15) -179.4784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358597 -0.013389 0.321201 2 6 0 1.040532 0.037410 0.866762 3 6 0 -0.002847 2.351069 0.406943 4 6 0 -0.902231 1.192120 0.081579 5 6 0 1.924674 0.814689 -0.119523 6 6 0 1.298191 2.203750 -0.395706 7 1 0 -0.485211 3.335931 0.188883 8 1 0 1.462194 -0.982324 1.047097 9 6 0 0.381494 2.232166 1.890304 10 1 0 1.103420 3.045417 2.155294 11 1 0 -0.535596 2.375632 2.515694 12 6 0 0.998512 0.862884 2.162455 13 1 0 2.035844 0.975501 2.567377 14 1 0 0.394566 0.310005 2.925583 15 6 0 2.010113 0.171268 -1.484259 16 6 0 1.085473 2.220976 -1.891755 17 8 0 2.423012 -0.908943 -1.872294 18 8 0 0.635056 3.054332 -2.660221 19 8 0 1.534658 1.033286 -2.476995 20 1 0 2.960311 0.910663 0.299525 21 1 0 2.004102 3.030919 -0.122217 22 1 0 -0.842264 -0.980922 0.159841 23 1 0 -1.906469 1.378864 -0.309257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502590 0.000000 3 C 2.392607 2.579359 0.000000 4 C 1.343952 2.392529 1.502637 0.000000 5 C 2.468456 1.535783 2.520510 2.859071 0.000000 6 C 2.859127 2.520564 1.535789 2.468411 1.548628 7 H 3.354323 3.696979 1.118114 2.186629 3.501332 8 H 2.186559 1.118113 3.696978 3.354241 2.191836 9 C 2.837664 2.509766 1.536950 2.449721 2.903455 10 H 3.854566 3.272976 2.182356 3.428942 3.290197 11 H 3.248777 3.266563 2.175146 2.731308 3.928593 12 C 2.449452 1.536877 2.509829 2.837475 2.463234 13 H 3.428784 2.182373 3.273519 3.854660 2.694003 14 H 2.730320 2.174931 3.266103 3.247795 3.445085 15 C 2.984052 2.546626 3.518549 3.460597 1.511223 16 C 3.460476 3.518436 2.546640 2.983883 2.413028 17 O 3.653873 3.210805 4.659120 4.391962 2.508277 18 O 4.391711 4.658952 3.210761 3.653567 3.624122 19 O 3.536925 3.523726 3.523857 3.536942 2.399494 20 H 3.445213 2.184006 3.296455 3.878911 1.121319 21 H 3.879017 3.296611 2.184044 3.445212 2.217655 22 H 1.093660 2.254253 3.444974 2.175277 3.310319 23 H 2.175259 3.444900 2.254307 1.093673 3.877106 6 7 8 9 10 6 C 0.000000 7 H 2.191827 0.000000 8 H 3.501377 4.814171 0.000000 9 C 2.463124 2.205517 3.494547 0.000000 10 H 2.693314 2.544586 4.192793 1.119273 0.000000 11 H 3.445079 2.517690 4.174183 1.119263 1.806896 12 C 2.903776 3.494622 2.205406 1.526340 2.185065 13 H 3.291290 4.193398 2.544288 2.185066 2.307332 14 H 3.928583 4.173699 2.517668 2.183272 2.928873 15 C 2.413041 4.363616 2.835269 4.276374 4.725375 16 C 1.511195 2.835354 4.363473 3.847035 4.130209 17 O 3.624141 5.543030 3.074313 5.309568 5.796530 18 O 2.508240 3.074360 5.542828 4.631147 4.838246 19 O 2.399514 4.060659 4.060438 4.673371 5.068800 20 H 2.217670 4.214949 2.527176 3.305638 3.383652 21 H 1.121301 2.527152 4.215101 2.705753 2.449182 22 H 3.877153 4.331692 2.469362 3.849159 4.896828 23 H 3.310251 2.469459 4.331604 3.286483 4.232120 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.928369 1.119242 0.000000 14 H 2.302178 1.119281 1.806928 0.000000 15 C 5.228717 3.847101 4.130764 4.698505 0.000000 16 C 4.698658 4.276516 4.726338 5.228375 2.285238 17 O 6.228663 4.631174 4.838565 5.349771 1.219801 18 O 5.349874 5.309684 5.797545 6.228191 3.403781 19 O 5.569092 4.673434 5.069538 5.568734 1.398091 20 H 4.390775 2.705817 2.449898 3.720217 2.152084 21 H 3.719952 3.306254 3.385214 4.391248 3.167460 22 H 4.112243 3.286113 4.231705 3.293261 3.488074 23 H 3.294418 3.848962 4.896893 4.111133 4.263629 16 17 18 19 20 16 C 0.000000 17 O 3.403789 0.000000 18 O 1.219794 4.418729 0.000000 19 O 1.398170 2.219705 2.219793 0.000000 20 H 3.167593 2.883826 4.331538 3.123553 0.000000 21 H 2.152012 4.331371 2.883799 3.123443 2.363829 22 H 4.263492 3.846659 5.139893 4.081629 4.249374 23 H 3.487860 5.140190 3.846241 4.081650 4.927005 21 22 23 21 H 0.000000 22 H 4.927091 0.000000 23 H 4.249334 2.630813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994163 -0.671849 1.457601 2 6 0 1.073894 -1.289635 0.090209 3 6 0 1.073952 1.289723 0.089961 4 6 0 0.994155 0.672103 1.457476 5 6 0 -0.102954 -0.774299 -0.751271 6 6 0 -0.103010 0.774328 -0.751332 7 1 0 1.064828 2.407133 0.128557 8 1 0 1.064708 -2.407038 0.129000 9 6 0 2.353991 0.763068 -0.578134 10 1 0 2.416208 1.153177 -1.625376 11 1 0 3.241990 1.151274 -0.018220 12 6 0 2.354124 -0.763272 -0.577580 13 1 0 2.417149 -1.154155 -1.624451 14 1 0 3.241762 -1.150904 -0.016661 15 6 0 -1.453802 -1.142627 -0.182643 16 6 0 -1.453785 1.142611 -0.182575 17 8 0 -2.001947 -2.209380 0.039818 18 8 0 -2.001886 2.209349 0.040028 19 8 0 -2.205333 -0.000060 0.107872 20 1 0 -0.026779 -1.181943 -1.793086 21 1 0 -0.027051 1.181886 -1.793178 22 1 0 0.948090 -1.315217 2.340804 23 1 0 0.948052 1.315596 2.340601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073913 0.8807897 0.6588059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59074 -1.48406 -1.45150 -1.37190 -1.21484 Alpha occ. eigenvalues -- -1.21126 -1.18014 -0.97680 -0.89920 -0.86078 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69271 -0.68466 -0.66531 Alpha occ. eigenvalues -- -0.64922 -0.62800 -0.60256 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51031 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38707 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05672 0.07828 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18994 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067357 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167237 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137581 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876661 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876665 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155986 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913116 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902577 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913095 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902582 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692940 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.692929 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.254971 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254941 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245511 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859784 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859784 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849074 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849077 Mulliken atomic charges: 1 1 C -0.167234 2 C -0.067357 3 C -0.067336 4 C -0.167237 5 C -0.137570 6 C -0.137581 7 H 0.123339 8 H 0.123335 9 C -0.155986 10 H 0.086884 11 H 0.097423 12 C -0.155992 13 H 0.086905 14 H 0.097418 15 C 0.307060 16 C 0.307071 17 O -0.254971 18 O -0.254941 19 O -0.245511 20 H 0.140216 21 H 0.140216 22 H 0.150926 23 H 0.150923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C 0.055978 3 C 0.056003 4 C -0.016314 5 C 0.002647 6 C 0.002635 9 C 0.028320 12 C 0.028331 15 C 0.307060 16 C 0.307071 17 O -0.254971 18 O -0.254941 19 O -0.245511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2984 Y= 0.0004 Z= -1.7630 Tot= 5.5840 N-N= 4.730937479826D+02 E-N=-8.478726942727D+02 KE=-4.735992546568D+01 1\1\GINC-CX1-14-33-1\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\14-Mar-2013\0\ \# opt freq am1 geom=connectivity\\Cyclohexa-1,3-diene with maleic anh ydride endo product optimisation\\0,1\C,-0.3585967355,-0.0133885715,0. 3212006911\C,1.040531536,0.0374100379,0.8667620431\C,-0.002846886,2.35 10692756,0.406942531\C,-0.9022308944,1.1921195307,0.0815785769\C,1.924 6743053,0.8146890367,-0.119523256\C,1.2981914196,2.2037500556,-0.39570 57948\H,-0.4852113795,3.3359311728,0.1888832349\H,1.4621938345,-0.9823 236123,1.0470968307\C,0.381494289,2.2321664173,1.890303606\H,1.1034196 923,3.0454169224,2.1552937795\H,-0.5355958225,2.3756319512,2.515694174 7\C,0.9985122663,0.8628836439,2.1624546378\H,2.0358441838,0.9755005331 ,2.567377396\H,0.394566392,0.3100054476,2.9255830132\C,2.0101129678,0. 171267776,-1.4842590302\C,1.0854731481,2.220975525,-1.8917550032\O,2.4 230124363,-0.9089433962,-1.872294077\O,0.6350563477,3.05433188,-2.6602 207451\O,1.5346582569,1.0332860516,-2.4769950523\H,2.960311046,0.91066 30418,0.2995248074\H,2.0041020184,3.0309193648,-0.1222167393\H,-0.8422 636696,-0.9809222892,0.1598412983\H,-1.9064690824,1.3788641851,-0.3092 571227\\Version=EM64L-G09RevC.01\State=1-A\HF=-0.1601708\RMSD=4.707e-0 9\RMSF=2.149e-05\Dipole=-0.0598594,0.4023864,2.1589385\PG=C01 [X(C10H1 0O3)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 22.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:37:03 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------------------------------------------------- Cyclohexa-1,3-diene with maleic anhydride endo product optimisation ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3585967355,-0.0133885715,0.3212006911 C,0,1.040531536,0.0374100379,0.8667620431 C,0,-0.002846886,2.3510692756,0.406942531 C,0,-0.9022308944,1.1921195307,0.0815785769 C,0,1.9246743053,0.8146890367,-0.119523256 C,0,1.2981914196,2.2037500556,-0.3957057948 H,0,-0.4852113795,3.3359311728,0.1888832349 H,0,1.4621938345,-0.9823236123,1.0470968307 C,0,0.381494289,2.2321664173,1.890303606 H,0,1.1034196923,3.0454169224,2.1552937795 H,0,-0.5355958225,2.3756319512,2.5156941747 C,0,0.9985122663,0.8628836439,2.1624546378 H,0,2.0358441838,0.9755005331,2.567377396 H,0,0.394566392,0.3100054476,2.9255830132 C,0,2.0101129678,0.171267776,-1.4842590302 C,0,1.0854731481,2.220975525,-1.8917550032 O,0,2.4230124363,-0.9089433962,-1.872294077 O,0,0.6350563477,3.05433188,-2.6602207451 O,0,1.5346582569,1.0332860516,-2.4769950523 H,0,2.960311046,0.9106630418,0.2995248074 H,0,2.0041020184,3.0309193648,-0.1222167393 H,0,-0.8422636696,-0.9809222892,0.1598412983 H,0,-1.9064690824,1.3788641851,-0.3092571227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5358 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.5358 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.537 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5486 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.5112 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1213 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.5112 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1213 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.1192 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.3982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2716 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 119.6877 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 126.0397 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.6626 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.2643 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.3857 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 110.3683 calculate D2E/DX2 analytically ! ! A8 A(5,2,12) 106.5781 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 111.3577 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 108.6569 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 112.2666 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 107.3967 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 110.3671 calculate D2E/DX2 analytically ! ! A14 A(6,3,9) 106.5673 calculate D2E/DX2 analytically ! ! A15 A(7,3,9) 111.3614 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2745 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 126.0367 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 119.6879 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.6092 calculate D2E/DX2 analytically ! ! A20 A(2,5,15) 113.3918 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 109.5741 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 104.1056 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 111.3156 calculate D2E/DX2 analytically ! ! A24 A(15,5,20) 108.7664 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.6054 calculate D2E/DX2 analytically ! ! A26 A(3,6,16) 113.394 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 109.5777 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 104.1062 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 111.3155 calculate D2E/DX2 analytically ! ! A30 A(16,6,21) 108.7637 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 109.4861 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 108.9326 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 110.034 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 107.6421 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 110.4184 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 110.2789 calculate D2E/DX2 analytically ! ! A37 A(2,12,9) 110.0338 calculate D2E/DX2 analytically ! ! A38 A(2,12,13) 109.4942 calculate D2E/DX2 analytically ! ! A39 A(2,12,14) 108.92 calculate D2E/DX2 analytically ! ! A40 A(9,12,13) 110.4203 calculate D2E/DX2 analytically ! ! A41 A(9,12,14) 110.2779 calculate D2E/DX2 analytically ! ! A42 A(13,12,14) 107.6458 calculate D2E/DX2 analytically ! ! A43 A(5,15,17) 133.1142 calculate D2E/DX2 analytically ! ! A44 A(5,15,19) 111.0694 calculate D2E/DX2 analytically ! ! A45 A(17,15,19) 115.8008 calculate D2E/DX2 analytically ! ! A46 A(6,16,18) 133.1136 calculate D2E/DX2 analytically ! ! A47 A(6,16,19) 111.068 calculate D2E/DX2 analytically ! ! A48 A(18,16,19) 115.8028 calculate D2E/DX2 analytically ! ! A49 A(15,19,16) 109.6205 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.2563 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -179.6166 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 57.6621 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 123.0696 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,8) 0.7093 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,12) -122.0119 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -179.6512 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 179.6468 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 54.4809 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,15) -61.3676 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,20) 176.9084 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,6) 177.9835 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,15) 62.135 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,20) -59.589 calculate D2E/DX2 analytically ! ! D17 D(12,2,5,6) -60.9621 calculate D2E/DX2 analytically ! ! D18 D(12,2,5,15) -176.8105 calculate D2E/DX2 analytically ! ! D19 D(12,2,5,20) 61.4654 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,9) -55.0833 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,13) -176.6199 calculate D2E/DX2 analytically ! ! D22 D(1,2,12,14) 65.9108 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,9) 61.2164 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,13) -60.3202 calculate D2E/DX2 analytically ! ! D25 D(5,2,12,14) -177.7895 calculate D2E/DX2 analytically ! ! D26 D(8,2,12,9) -178.3633 calculate D2E/DX2 analytically ! ! D27 D(8,2,12,13) 60.1001 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,14) -57.3691 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 57.2644 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,23) -123.0631 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 179.6208 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,23) -0.7067 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -57.6442 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,23) 122.0282 calculate D2E/DX2 analytically ! ! D35 D(4,3,6,5) -54.4916 calculate D2E/DX2 analytically ! ! D36 D(4,3,6,16) 61.3564 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,21) -176.9188 calculate D2E/DX2 analytically ! ! D38 D(7,3,6,5) -177.9926 calculate D2E/DX2 analytically ! ! D39 D(7,3,6,16) -62.1446 calculate D2E/DX2 analytically ! ! D40 D(7,3,6,21) 59.5802 calculate D2E/DX2 analytically ! ! D41 D(9,3,6,5) 60.9558 calculate D2E/DX2 analytically ! ! D42 D(9,3,6,16) 176.8038 calculate D2E/DX2 analytically ! ! D43 D(9,3,6,21) -61.4714 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,10) 176.5638 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,11) -65.9688 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,12) 55.0346 calculate D2E/DX2 analytically ! ! D47 D(6,3,9,10) 60.2706 calculate D2E/DX2 analytically ! ! D48 D(6,3,9,11) 177.7381 calculate D2E/DX2 analytically ! ! D49 D(6,3,9,12) -61.2585 calculate D2E/DX2 analytically ! ! D50 D(7,3,9,10) -60.1436 calculate D2E/DX2 analytically ! ! D51 D(7,3,9,11) 57.3239 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,12) 178.3273 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0082 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,16) -121.5996 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,21) 121.3948 calculate D2E/DX2 analytically ! ! D56 D(15,5,6,3) 121.6151 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,16) 0.0073 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,21) -116.9983 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) -121.3765 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,16) 117.0157 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0101 calculate D2E/DX2 analytically ! ! D62 D(2,5,15,17) -61.4339 calculate D2E/DX2 analytically ! ! D63 D(2,5,15,19) 120.1026 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,17) 179.5062 calculate D2E/DX2 analytically ! ! D65 D(6,5,15,19) 1.0428 calculate D2E/DX2 analytically ! ! D66 D(20,5,15,17) 60.7404 calculate D2E/DX2 analytically ! ! D67 D(20,5,15,19) -117.7231 calculate D2E/DX2 analytically ! ! D68 D(3,6,16,18) 61.4254 calculate D2E/DX2 analytically ! ! D69 D(3,6,16,19) -120.1121 calculate D2E/DX2 analytically ! ! D70 D(5,6,16,18) -179.5179 calculate D2E/DX2 analytically ! ! D71 D(5,6,16,19) -1.0553 calculate D2E/DX2 analytically ! ! D72 D(21,6,16,18) -60.7531 calculate D2E/DX2 analytically ! ! D73 D(21,6,16,19) 117.7094 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,2) 0.0294 calculate D2E/DX2 analytically ! ! D75 D(3,9,12,13) 121.0121 calculate D2E/DX2 analytically ! ! D76 D(3,9,12,14) -120.1466 calculate D2E/DX2 analytically ! ! D77 D(10,9,12,2) -120.942 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,13) 0.0407 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,14) 118.882 calculate D2E/DX2 analytically ! ! D80 D(11,9,12,2) 120.2219 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,13) -118.7955 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D83 D(5,15,19,16) -1.7631 calculate D2E/DX2 analytically ! ! D84 D(17,15,19,16) 179.4827 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,15) 1.7682 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,15) -179.4784 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 -0.358597 -0.013389 0.321201 2 6 0 1.040532 0.037410 0.866762 3 6 0 -0.002847 2.351069 0.406943 4 6 0 -0.902231 1.192120 0.081579 5 6 0 1.924674 0.814689 -0.119523 6 6 0 1.298191 2.203750 -0.395706 7 1 0 -0.485211 3.335931 0.188883 8 1 0 1.462194 -0.982324 1.047097 9 6 0 0.381494 2.232166 1.890304 10 1 0 1.103420 3.045417 2.155294 11 1 0 -0.535596 2.375632 2.515694 12 6 0 0.998512 0.862884 2.162455 13 1 0 2.035844 0.975501 2.567377 14 1 0 0.394566 0.310005 2.925583 15 6 0 2.010113 0.171268 -1.484259 16 6 0 1.085473 2.220976 -1.891755 17 8 0 2.423012 -0.908943 -1.872294 18 8 0 0.635056 3.054332 -2.660221 19 8 0 1.534658 1.033286 -2.476995 20 1 0 2.960311 0.910663 0.299525 21 1 0 2.004102 3.030919 -0.122217 22 1 0 -0.842264 -0.980922 0.159841 23 1 0 -1.906469 1.378864 -0.309257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502590 0.000000 3 C 2.392607 2.579359 0.000000 4 C 1.343952 2.392529 1.502637 0.000000 5 C 2.468456 1.535783 2.520510 2.859071 0.000000 6 C 2.859127 2.520564 1.535789 2.468411 1.548628 7 H 3.354323 3.696979 1.118114 2.186629 3.501332 8 H 2.186559 1.118113 3.696978 3.354241 2.191836 9 C 2.837664 2.509766 1.536950 2.449721 2.903455 10 H 3.854566 3.272976 2.182356 3.428942 3.290197 11 H 3.248777 3.266563 2.175146 2.731308 3.928593 12 C 2.449452 1.536877 2.509829 2.837475 2.463234 13 H 3.428784 2.182373 3.273519 3.854660 2.694003 14 H 2.730320 2.174931 3.266103 3.247795 3.445085 15 C 2.984052 2.546626 3.518549 3.460597 1.511223 16 C 3.460476 3.518436 2.546640 2.983883 2.413028 17 O 3.653873 3.210805 4.659120 4.391962 2.508277 18 O 4.391711 4.658952 3.210761 3.653567 3.624122 19 O 3.536925 3.523726 3.523857 3.536942 2.399494 20 H 3.445213 2.184006 3.296455 3.878911 1.121319 21 H 3.879017 3.296611 2.184044 3.445212 2.217655 22 H 1.093660 2.254253 3.444974 2.175277 3.310319 23 H 2.175259 3.444900 2.254307 1.093673 3.877106 6 7 8 9 10 6 C 0.000000 7 H 2.191827 0.000000 8 H 3.501377 4.814171 0.000000 9 C 2.463124 2.205517 3.494547 0.000000 10 H 2.693314 2.544586 4.192793 1.119273 0.000000 11 H 3.445079 2.517690 4.174183 1.119263 1.806896 12 C 2.903776 3.494622 2.205406 1.526340 2.185065 13 H 3.291290 4.193398 2.544288 2.185066 2.307332 14 H 3.928583 4.173699 2.517668 2.183272 2.928873 15 C 2.413041 4.363616 2.835269 4.276374 4.725375 16 C 1.511195 2.835354 4.363473 3.847035 4.130209 17 O 3.624141 5.543030 3.074313 5.309568 5.796530 18 O 2.508240 3.074360 5.542828 4.631147 4.838246 19 O 2.399514 4.060659 4.060438 4.673371 5.068800 20 H 2.217670 4.214949 2.527176 3.305638 3.383652 21 H 1.121301 2.527152 4.215101 2.705753 2.449182 22 H 3.877153 4.331692 2.469362 3.849159 4.896828 23 H 3.310251 2.469459 4.331604 3.286483 4.232120 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.928369 1.119242 0.000000 14 H 2.302178 1.119281 1.806928 0.000000 15 C 5.228717 3.847101 4.130764 4.698505 0.000000 16 C 4.698658 4.276516 4.726338 5.228375 2.285238 17 O 6.228663 4.631174 4.838565 5.349771 1.219801 18 O 5.349874 5.309684 5.797545 6.228191 3.403781 19 O 5.569092 4.673434 5.069538 5.568734 1.398091 20 H 4.390775 2.705817 2.449898 3.720217 2.152084 21 H 3.719952 3.306254 3.385214 4.391248 3.167460 22 H 4.112243 3.286113 4.231705 3.293261 3.488074 23 H 3.294418 3.848962 4.896893 4.111133 4.263629 16 17 18 19 20 16 C 0.000000 17 O 3.403789 0.000000 18 O 1.219794 4.418729 0.000000 19 O 1.398170 2.219705 2.219793 0.000000 20 H 3.167593 2.883826 4.331538 3.123553 0.000000 21 H 2.152012 4.331371 2.883799 3.123443 2.363829 22 H 4.263492 3.846659 5.139893 4.081629 4.249374 23 H 3.487860 5.140190 3.846241 4.081650 4.927005 21 22 23 21 H 0.000000 22 H 4.927091 0.000000 23 H 4.249334 2.630813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994163 -0.671849 1.457601 2 6 0 1.073894 -1.289635 0.090209 3 6 0 1.073952 1.289723 0.089961 4 6 0 0.994155 0.672103 1.457476 5 6 0 -0.102954 -0.774299 -0.751271 6 6 0 -0.103010 0.774328 -0.751332 7 1 0 1.064828 2.407133 0.128557 8 1 0 1.064708 -2.407038 0.129000 9 6 0 2.353991 0.763068 -0.578134 10 1 0 2.416208 1.153177 -1.625376 11 1 0 3.241990 1.151274 -0.018220 12 6 0 2.354124 -0.763272 -0.577580 13 1 0 2.417149 -1.154155 -1.624451 14 1 0 3.241762 -1.150904 -0.016661 15 6 0 -1.453802 -1.142627 -0.182643 16 6 0 -1.453785 1.142611 -0.182575 17 8 0 -2.001947 -2.209380 0.039818 18 8 0 -2.001886 2.209349 0.040028 19 8 0 -2.205333 -0.000060 0.107872 20 1 0 -0.026779 -1.181943 -1.793086 21 1 0 -0.027051 1.181886 -1.793178 22 1 0 0.948090 -1.315217 2.340804 23 1 0 0.948052 1.315596 2.340601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073913 0.8807897 0.6588059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0937479826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170806848 A.U. after 2 cycles Convg = 0.5209D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.96D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.90D-08 Max=5.32D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59074 -1.48406 -1.45150 -1.37190 -1.21484 Alpha occ. eigenvalues -- -1.21126 -1.18014 -0.97680 -0.89920 -0.86078 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69271 -0.68466 -0.66531 Alpha occ. eigenvalues -- -0.64922 -0.62800 -0.60256 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51031 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38707 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05672 0.07828 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18994 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067357 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167237 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137581 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876661 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876665 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155986 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913116 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902577 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913095 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902582 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692940 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.692929 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.254971 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254941 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245511 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859784 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859784 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849074 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849077 Mulliken atomic charges: 1 1 C -0.167234 2 C -0.067357 3 C -0.067336 4 C -0.167237 5 C -0.137570 6 C -0.137581 7 H 0.123339 8 H 0.123335 9 C -0.155986 10 H 0.086884 11 H 0.097423 12 C -0.155992 13 H 0.086905 14 H 0.097418 15 C 0.307060 16 C 0.307071 17 O -0.254971 18 O -0.254941 19 O -0.245511 20 H 0.140216 21 H 0.140216 22 H 0.150926 23 H 0.150923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C 0.055978 3 C 0.056003 4 C -0.016314 5 C 0.002647 6 C 0.002635 9 C 0.028320 12 C 0.028331 15 C 0.307060 16 C 0.307071 17 O -0.254971 18 O -0.254941 19 O -0.245511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149911 2 C 0.035314 3 C 0.035363 4 C -0.149918 5 C -0.161877 6 C -0.161927 7 H 0.066098 8 H 0.066103 9 C -0.049202 10 H 0.030800 11 H 0.041474 12 C -0.049229 13 H 0.030831 14 H 0.041466 15 C 1.132533 16 C 1.132539 17 O -0.714830 18 O -0.714799 19 O -0.909222 20 H 0.089717 21 H 0.089717 22 H 0.134491 23 H 0.134482 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015420 2 C 0.101416 3 C 0.101461 4 C -0.015436 5 C -0.072160 6 C -0.072210 7 H 0.000000 8 H 0.000000 9 C 0.023072 10 H 0.000000 11 H 0.000000 12 C 0.023068 13 H 0.000000 14 H 0.000000 15 C 1.132533 16 C 1.132539 17 O -0.714830 18 O -0.714799 19 O -0.909222 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2984 Y= 0.0004 Z= -1.7630 Tot= 5.5840 N-N= 4.730937479826D+02 E-N=-8.478726942687D+02 KE=-4.735992546680D+01 Exact polarizability: 74.677 0.000 110.202 -6.205 0.000 64.090 Approx polarizability: 49.488 0.000 94.300 -5.572 0.000 45.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1992 -0.0942 -0.0034 2.0426 2.3852 2.9638 Low frequencies --- 72.2883 148.2752 167.5562 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 -- 72.2881 148.2752 167.5562 Red. masses -- 5.1646 9.0183 7.6219 Frc consts -- 0.0159 0.1168 0.1261 IR Inten -- 0.1403 4.9562 0.8924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 0.07 -0.22 0.00 -0.08 0.24 0.00 0.09 2 6 -0.04 0.04 0.13 -0.05 0.00 -0.07 0.04 0.00 0.08 3 6 0.04 0.04 -0.13 -0.05 0.00 -0.07 0.04 0.00 0.08 4 6 0.04 0.18 -0.07 -0.22 0.00 -0.08 0.24 0.00 0.09 5 6 0.02 -0.02 0.02 0.00 0.00 -0.15 0.00 0.00 0.15 6 6 -0.02 -0.02 -0.02 0.00 0.00 -0.15 0.00 0.00 0.15 7 1 0.07 0.04 -0.25 -0.05 0.00 -0.08 0.04 0.00 0.09 8 1 -0.07 0.04 0.25 -0.05 0.00 -0.08 0.04 0.00 0.09 9 6 0.00 -0.07 -0.12 0.01 0.00 0.06 -0.03 0.00 -0.07 10 1 -0.06 -0.24 -0.18 0.13 0.00 0.07 -0.15 0.00 -0.08 11 1 0.03 0.02 -0.23 -0.04 0.00 0.16 0.04 0.00 -0.18 12 6 0.00 -0.07 0.12 0.02 0.00 0.07 -0.03 0.00 -0.07 13 1 0.06 -0.24 0.18 0.13 0.00 0.07 -0.15 0.00 -0.08 14 1 -0.03 0.02 0.23 -0.04 0.00 0.16 0.04 0.00 -0.18 15 6 -0.02 -0.04 -0.09 0.04 0.00 -0.05 -0.07 0.00 -0.04 16 6 0.02 -0.04 0.09 0.04 0.00 -0.05 -0.07 0.00 -0.04 17 8 -0.07 -0.05 -0.25 0.21 0.00 0.35 -0.04 0.01 0.08 18 8 0.07 -0.05 0.25 0.21 0.00 0.35 -0.04 -0.01 0.08 19 8 0.00 -0.05 0.00 -0.05 0.00 -0.26 -0.23 0.00 -0.46 20 1 0.12 -0.05 0.04 0.00 -0.02 -0.13 0.03 0.03 0.13 21 1 -0.12 -0.05 -0.04 0.00 0.02 -0.13 0.03 -0.03 0.13 22 1 -0.07 0.28 0.13 -0.35 0.00 -0.09 0.39 0.00 0.09 23 1 0.07 0.28 -0.13 -0.35 0.00 -0.09 0.39 0.00 0.09 4 5 6 A A A Frequencies -- 196.1872 252.5840 340.6676 Red. masses -- 3.8658 2.0181 5.4317 Frc consts -- 0.0877 0.0759 0.3714 IR Inten -- 1.2714 1.3287 11.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.01 0.00 0.08 0.01 0.04 0.00 -0.10 2 6 0.09 0.01 0.02 -0.04 0.02 0.03 0.07 0.00 -0.10 3 6 -0.09 0.01 -0.02 0.04 0.02 -0.03 0.07 0.00 -0.10 4 6 -0.08 0.03 -0.01 0.00 0.08 -0.01 0.04 0.00 -0.10 5 6 -0.01 -0.13 0.07 -0.01 0.03 0.00 0.01 -0.02 -0.03 6 6 0.01 -0.13 -0.07 0.01 0.03 0.00 0.01 0.02 -0.03 7 1 -0.22 0.01 -0.05 0.09 0.02 -0.09 0.09 0.00 -0.13 8 1 0.22 0.01 0.05 -0.10 0.02 0.09 0.09 0.00 -0.13 9 6 0.01 0.13 0.10 0.09 -0.07 0.12 0.19 0.00 0.10 10 1 0.19 0.28 0.17 0.37 0.10 0.21 0.42 0.01 0.13 11 1 -0.08 0.04 0.31 0.02 -0.29 0.39 0.07 -0.01 0.31 12 6 -0.01 0.13 -0.10 -0.09 -0.07 -0.12 0.19 0.00 0.10 13 1 -0.19 0.28 -0.17 -0.37 0.10 -0.21 0.42 -0.01 0.13 14 1 0.08 0.04 -0.31 -0.02 -0.29 -0.39 0.07 0.01 0.31 15 6 -0.05 -0.05 0.04 0.00 0.00 -0.01 -0.02 -0.01 0.01 16 6 0.05 -0.05 -0.04 0.00 0.00 0.01 -0.02 0.01 0.01 17 8 -0.20 0.01 -0.04 0.07 -0.03 -0.01 -0.26 0.13 0.09 18 8 0.20 0.01 0.04 -0.07 -0.03 0.01 -0.26 -0.13 0.09 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.03 20 1 -0.04 -0.22 0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 21 1 0.04 -0.22 -0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 22 1 0.17 0.04 0.02 0.00 0.10 0.02 0.03 0.00 -0.10 23 1 -0.17 0.04 -0.02 0.00 0.10 -0.02 0.03 0.00 -0.10 7 8 9 A A A Frequencies -- 382.7352 404.3001 451.4505 Red. masses -- 3.8261 2.7590 5.0110 Frc consts -- 0.3302 0.2657 0.6017 IR Inten -- 0.0032 2.4138 12.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.04 0.13 0.00 -0.03 -0.09 0.00 -0.09 2 6 0.09 -0.05 0.04 -0.09 0.00 -0.05 0.11 0.00 -0.08 3 6 -0.09 -0.05 -0.04 -0.09 0.00 -0.05 0.11 0.00 -0.08 4 6 -0.23 -0.04 -0.04 0.13 0.00 -0.03 -0.09 0.00 -0.09 5 6 0.06 0.03 0.08 -0.08 0.02 -0.06 -0.05 0.01 0.15 6 6 -0.06 0.03 -0.08 -0.08 -0.02 -0.06 -0.05 -0.01 0.15 7 1 0.00 -0.05 -0.03 -0.15 0.00 -0.08 0.17 0.00 -0.12 8 1 0.00 -0.05 0.03 -0.15 0.00 -0.08 0.17 0.00 -0.12 9 6 -0.06 -0.11 0.01 0.01 0.00 0.12 0.15 -0.01 -0.02 10 1 -0.05 -0.11 0.01 0.23 0.02 0.15 0.22 0.01 -0.01 11 1 -0.10 -0.06 0.04 -0.11 -0.01 0.33 0.11 -0.01 0.05 12 6 0.06 -0.11 -0.01 0.01 0.00 0.12 0.15 0.01 -0.02 13 1 0.05 -0.11 -0.01 0.23 -0.02 0.15 0.22 -0.01 -0.01 14 1 0.10 -0.06 -0.04 -0.11 0.01 0.33 0.11 0.01 0.05 15 6 0.05 0.08 0.05 -0.06 0.01 -0.02 -0.07 0.01 0.17 16 6 -0.05 0.08 -0.05 -0.06 -0.01 -0.02 -0.07 -0.01 0.17 17 8 0.08 0.05 -0.07 0.08 -0.06 -0.02 0.07 -0.11 -0.08 18 8 -0.08 0.05 0.07 0.08 0.06 -0.02 0.07 0.11 -0.08 19 8 0.00 0.06 0.00 -0.08 0.00 0.05 -0.21 0.00 -0.03 20 1 0.06 -0.04 0.10 -0.09 -0.01 -0.05 -0.22 0.03 0.13 21 1 -0.06 -0.04 -0.10 -0.09 0.01 -0.05 -0.22 -0.03 0.13 22 1 0.57 -0.01 0.08 0.44 0.00 -0.02 -0.39 0.00 -0.10 23 1 -0.57 -0.01 -0.08 0.44 0.00 -0.02 -0.39 0.00 -0.10 10 11 12 A A A Frequencies -- 505.7015 590.8122 618.1563 Red. masses -- 4.2051 3.6153 5.5545 Frc consts -- 0.6336 0.7435 1.2505 IR Inten -- 5.0502 9.3396 1.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.09 0.05 -0.08 -0.04 0.06 -0.09 0.09 -0.11 2 6 0.02 -0.05 0.06 0.11 -0.07 0.09 0.10 0.05 -0.10 3 6 -0.02 -0.05 -0.06 -0.11 -0.07 -0.09 -0.10 0.05 0.10 4 6 0.14 -0.09 -0.05 0.08 -0.04 -0.06 0.09 0.09 0.11 5 6 -0.01 -0.06 0.12 0.13 -0.05 -0.04 0.07 0.09 0.01 6 6 0.01 -0.06 -0.12 -0.13 -0.05 0.04 -0.07 0.09 -0.01 7 1 -0.13 -0.05 0.00 -0.17 -0.06 -0.11 0.02 0.05 0.02 8 1 0.13 -0.05 0.00 0.17 -0.06 0.11 -0.02 0.05 -0.02 9 6 0.03 0.07 -0.01 -0.05 0.00 0.02 -0.13 -0.14 0.07 10 1 0.14 0.09 0.00 0.13 0.05 0.06 -0.17 -0.10 0.09 11 1 -0.02 0.07 0.08 -0.18 0.01 0.22 -0.15 -0.13 0.10 12 6 -0.03 0.07 0.01 0.05 0.00 -0.02 0.13 -0.14 -0.07 13 1 -0.14 0.09 0.00 -0.13 0.05 -0.06 0.17 -0.10 -0.09 14 1 0.02 0.07 -0.08 0.18 0.01 -0.22 0.15 -0.13 -0.10 15 6 0.01 0.09 0.18 0.09 0.02 -0.17 0.18 -0.05 0.21 16 6 -0.01 0.09 -0.18 -0.09 0.02 0.17 -0.18 -0.05 -0.21 17 8 0.11 -0.02 -0.11 0.01 0.12 0.04 -0.09 0.03 -0.04 18 8 -0.11 -0.02 0.11 -0.01 0.12 -0.04 0.09 0.03 0.04 19 8 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 20 1 -0.13 -0.24 0.18 0.35 -0.01 -0.04 -0.11 0.12 -0.01 21 1 0.13 -0.24 -0.18 -0.35 -0.01 0.04 0.11 0.12 0.01 22 1 -0.44 -0.04 0.07 -0.32 0.04 0.10 -0.38 0.00 -0.18 23 1 0.44 -0.04 -0.07 0.32 0.04 -0.10 0.38 0.00 0.18 13 14 15 A A A Frequencies -- 653.3426 665.1956 692.3071 Red. masses -- 7.0339 5.4300 12.2442 Frc consts -- 1.7690 1.4156 3.4576 IR Inten -- 8.8398 1.8868 2.0631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.16 0.01 -0.16 0.15 -0.01 0.00 -0.05 2 6 -0.09 -0.21 -0.04 -0.07 0.03 0.11 -0.03 -0.09 0.00 3 6 -0.09 0.21 -0.04 0.07 0.03 -0.11 -0.03 0.09 0.00 4 6 -0.01 0.01 -0.16 -0.01 -0.16 -0.15 -0.01 0.00 -0.05 5 6 0.03 -0.04 0.08 0.05 0.22 0.07 0.11 0.06 -0.05 6 6 0.03 0.04 0.08 -0.05 0.22 -0.07 0.11 -0.06 -0.05 7 1 -0.11 0.21 -0.03 0.18 0.02 0.13 -0.11 0.08 0.00 8 1 -0.11 -0.21 -0.03 -0.18 0.02 -0.13 -0.11 -0.08 0.00 9 6 -0.17 0.02 0.07 0.11 0.07 -0.07 -0.07 0.01 0.03 10 1 0.00 -0.02 0.07 0.29 0.03 -0.06 -0.09 -0.03 0.01 11 1 -0.19 -0.09 0.18 0.08 0.01 0.03 -0.04 -0.01 -0.01 12 6 -0.17 -0.02 0.07 -0.11 0.07 0.07 -0.07 -0.01 0.03 13 1 0.00 0.02 0.07 -0.29 0.03 0.06 -0.09 0.03 0.01 14 1 -0.19 0.08 0.18 -0.08 0.01 -0.03 -0.04 0.01 -0.01 15 6 0.18 -0.08 0.23 0.13 -0.09 0.07 0.10 0.37 0.13 16 6 0.18 0.08 0.23 -0.13 -0.09 -0.07 0.10 -0.37 0.13 17 8 -0.04 -0.03 -0.05 -0.11 0.01 0.02 0.11 0.39 -0.08 18 8 -0.04 0.03 -0.05 0.11 0.01 -0.02 0.11 -0.39 -0.08 19 8 0.18 0.00 -0.20 0.00 -0.14 0.00 -0.34 0.00 0.06 20 1 -0.17 0.08 0.02 0.12 0.28 0.05 -0.09 -0.12 0.01 21 1 -0.17 -0.08 0.02 -0.12 0.28 -0.05 -0.09 0.12 0.01 22 1 0.23 0.11 -0.06 0.11 -0.07 0.22 0.12 0.05 0.00 23 1 0.23 -0.11 -0.06 -0.11 -0.07 -0.22 0.12 -0.05 0.00 16 17 18 A A A Frequencies -- 733.3845 810.9298 817.8850 Red. masses -- 5.5327 4.9571 1.2889 Frc consts -- 1.7533 1.9206 0.5080 IR Inten -- 9.3978 4.5665 5.4139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.15 0.00 0.05 -0.05 -0.04 0.00 -0.03 2 6 -0.05 0.27 -0.03 -0.11 -0.06 -0.03 0.01 -0.02 0.00 3 6 -0.05 -0.27 -0.03 0.11 -0.06 0.03 0.01 0.02 0.00 4 6 -0.04 -0.01 0.15 0.00 0.05 0.05 -0.04 0.00 -0.03 5 6 -0.06 0.03 -0.14 0.03 -0.16 -0.15 0.00 -0.01 -0.03 6 6 -0.06 -0.03 -0.14 -0.03 -0.16 0.15 0.00 0.01 -0.02 7 1 -0.09 -0.26 -0.04 -0.01 -0.06 -0.10 0.01 0.02 -0.02 8 1 -0.09 0.26 -0.04 0.01 -0.06 0.10 0.01 -0.02 -0.02 9 6 0.05 -0.03 -0.04 0.15 0.06 -0.04 0.05 0.00 0.07 10 1 0.02 0.06 -0.01 0.07 0.04 -0.06 -0.33 -0.27 -0.08 11 1 -0.02 0.06 0.01 0.27 -0.01 -0.19 0.17 0.27 -0.33 12 6 0.05 0.02 -0.04 -0.15 0.06 0.04 0.05 0.00 0.07 13 1 0.02 -0.06 -0.01 -0.06 0.04 0.06 -0.33 0.27 -0.08 14 1 -0.02 -0.06 0.01 -0.27 -0.01 0.20 0.16 -0.27 -0.33 15 6 0.12 -0.01 0.22 0.21 0.02 0.09 -0.01 -0.01 0.01 16 6 0.12 0.01 0.22 -0.21 0.02 -0.09 -0.01 0.01 0.01 17 8 -0.02 0.01 -0.05 0.02 0.12 -0.05 -0.01 -0.02 0.00 18 8 -0.02 -0.01 -0.05 -0.02 0.12 0.05 -0.01 0.02 0.00 19 8 0.03 0.00 -0.12 0.00 -0.07 0.00 -0.02 0.00 0.00 20 1 -0.25 -0.18 -0.06 -0.07 -0.16 -0.16 -0.03 -0.02 -0.02 21 1 -0.25 0.18 -0.06 0.07 -0.16 0.16 -0.03 0.02 -0.02 22 1 0.28 -0.19 0.02 0.37 0.02 -0.05 0.28 0.03 0.01 23 1 0.28 0.19 0.02 -0.37 0.02 0.05 0.28 -0.03 0.01 19 20 21 A A A Frequencies -- 862.2681 962.9288 968.8949 Red. masses -- 1.5187 2.7967 1.7009 Frc consts -- 0.6653 1.5278 0.9408 IR Inten -- 48.6860 6.6909 0.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 2 6 -0.01 0.00 0.00 -0.06 0.09 -0.07 -0.02 0.02 -0.02 3 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 0.02 0.02 0.02 4 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 5 6 -0.02 0.01 -0.06 -0.04 0.09 0.18 0.01 -0.01 0.08 6 6 -0.02 -0.01 -0.06 -0.04 -0.09 0.18 -0.01 -0.01 -0.08 7 1 -0.11 0.00 -0.02 -0.22 -0.08 -0.29 0.01 0.01 0.01 8 1 -0.11 0.00 -0.02 -0.22 0.08 -0.29 -0.01 0.01 -0.01 9 6 -0.02 0.01 0.06 0.01 -0.01 0.02 0.07 0.00 0.05 10 1 -0.15 -0.15 -0.02 -0.05 -0.18 -0.05 -0.20 0.00 0.02 11 1 0.02 0.13 -0.10 -0.09 0.25 -0.02 0.26 -0.07 -0.23 12 6 -0.02 -0.01 0.06 0.01 0.01 0.02 -0.07 0.00 -0.05 13 1 -0.15 0.15 -0.02 -0.05 0.18 -0.05 0.20 0.00 -0.02 14 1 0.02 -0.13 -0.10 -0.09 -0.25 -0.02 -0.26 -0.07 0.23 15 6 0.01 0.00 0.03 0.03 0.02 -0.07 0.02 0.00 -0.04 16 6 0.01 0.00 0.03 0.03 -0.02 -0.07 -0.02 0.00 0.04 17 8 -0.01 -0.01 -0.01 0.03 0.06 0.00 0.01 0.03 0.00 18 8 -0.01 0.01 -0.01 0.03 -0.06 0.00 -0.01 0.03 0.00 19 8 0.00 0.00 -0.01 0.10 0.00 -0.02 0.00 -0.04 0.00 20 1 -0.06 -0.06 -0.03 -0.01 0.37 0.05 0.10 -0.18 0.14 21 1 -0.06 0.06 -0.03 -0.01 -0.37 0.05 -0.10 -0.18 -0.14 22 1 -0.62 0.00 -0.04 -0.05 -0.13 -0.11 -0.47 -0.07 -0.10 23 1 -0.62 0.00 -0.04 -0.05 0.13 -0.11 0.47 -0.07 0.10 22 23 24 A A A Frequencies -- 997.3408 1016.8977 1030.3295 Red. masses -- 1.9245 2.2187 2.7061 Frc consts -- 1.1279 1.3518 1.6926 IR Inten -- 1.7104 0.1355 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.05 0.07 -0.05 0.01 -0.04 -0.06 0.17 2 6 0.00 0.09 -0.01 0.01 0.17 0.01 -0.01 0.12 -0.01 3 6 0.00 0.09 0.01 -0.01 0.17 -0.01 0.01 0.12 0.01 4 6 0.12 -0.02 0.05 -0.07 -0.05 -0.01 0.04 -0.06 -0.17 5 6 0.02 -0.01 0.10 -0.01 -0.06 -0.08 -0.01 -0.05 -0.08 6 6 -0.02 -0.01 -0.10 0.01 -0.06 0.08 0.01 -0.05 0.08 7 1 -0.06 0.08 0.03 -0.04 0.15 0.02 -0.04 0.12 0.03 8 1 0.06 0.08 -0.03 0.04 0.15 -0.02 0.04 0.12 -0.03 9 6 0.01 -0.02 0.01 -0.01 -0.03 -0.09 -0.03 -0.04 0.12 10 1 -0.01 -0.07 -0.01 0.38 -0.21 -0.11 -0.42 0.04 0.11 11 1 0.08 -0.11 -0.05 -0.14 -0.09 0.17 0.16 -0.12 -0.15 12 6 -0.01 -0.02 -0.01 0.01 -0.03 0.09 0.03 -0.04 -0.12 13 1 0.01 -0.07 0.01 -0.38 -0.21 0.11 0.43 0.04 -0.11 14 1 -0.08 -0.11 0.05 0.14 -0.09 -0.17 -0.16 -0.12 0.15 15 6 0.01 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 0.02 16 6 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.02 17 8 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.13 -0.28 0.20 -0.04 -0.17 -0.03 -0.06 -0.08 -0.06 21 1 -0.13 -0.28 -0.20 0.04 -0.17 0.03 0.06 -0.08 0.06 22 1 0.46 -0.21 -0.16 -0.23 -0.25 -0.14 0.07 0.15 0.33 23 1 -0.46 -0.21 0.16 0.23 -0.25 0.14 -0.07 0.15 -0.33 25 26 27 A A A Frequencies -- 1036.8054 1095.0864 1101.6898 Red. masses -- 1.7478 1.6858 1.8556 Frc consts -- 1.1070 1.1911 1.3270 IR Inten -- 0.4561 6.6933 9.6008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.01 -0.02 2 6 0.05 0.04 -0.03 -0.04 -0.01 -0.02 -0.02 0.00 0.02 3 6 0.05 -0.04 -0.03 0.04 -0.01 0.02 -0.02 0.00 0.02 4 6 0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.02 5 6 -0.02 -0.05 0.01 -0.07 0.00 0.04 -0.10 -0.09 0.04 6 6 -0.02 0.05 0.01 0.07 0.00 -0.04 -0.10 0.09 0.04 7 1 0.59 -0.03 -0.19 0.29 -0.01 0.13 0.08 -0.01 0.35 8 1 0.59 0.03 -0.19 -0.29 -0.01 -0.13 0.08 0.01 0.35 9 6 -0.09 -0.12 0.05 -0.07 0.00 -0.02 0.05 0.03 -0.01 10 1 -0.06 -0.18 0.02 0.03 0.08 0.02 0.04 0.02 -0.01 11 1 -0.08 -0.10 0.05 -0.19 0.10 0.14 -0.02 0.13 0.01 12 6 -0.09 0.11 0.05 0.07 0.00 0.02 0.05 -0.03 -0.01 13 1 -0.06 0.18 0.02 -0.03 0.08 -0.02 0.04 -0.02 -0.01 14 1 -0.08 0.10 0.05 0.19 0.10 -0.14 -0.02 -0.13 0.01 15 6 0.00 0.01 -0.02 0.03 0.02 -0.05 -0.01 0.03 -0.04 16 6 0.00 -0.01 -0.02 -0.03 0.02 0.05 -0.01 -0.03 -0.04 17 8 0.01 0.01 0.00 0.01 0.05 0.00 0.03 0.04 -0.01 18 8 0.01 -0.01 0.00 -0.01 0.05 0.00 0.03 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 -0.12 0.00 0.09 0.00 -0.03 20 1 -0.09 -0.07 0.01 -0.43 -0.28 0.10 -0.41 -0.35 0.13 21 1 -0.09 0.07 0.01 0.44 -0.28 -0.10 -0.41 0.35 0.13 22 1 0.03 -0.11 -0.07 -0.02 0.12 0.10 -0.02 0.09 0.04 23 1 0.03 0.11 -0.07 0.02 0.12 -0.10 -0.02 -0.09 0.04 28 29 30 A A A Frequencies -- 1117.5424 1121.4438 1126.4872 Red. masses -- 1.2564 1.7444 1.1941 Frc consts -- 0.9245 1.2926 0.8928 IR Inten -- 0.0278 0.9210 2.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 -0.02 0.13 -0.01 0.00 0.04 2 6 -0.06 0.01 0.02 0.01 -0.11 -0.02 -0.02 -0.03 -0.02 3 6 0.06 0.01 -0.02 0.01 0.11 -0.02 -0.02 0.03 -0.02 4 6 -0.01 -0.01 0.01 -0.01 0.02 0.13 -0.01 0.00 0.04 5 6 0.03 -0.02 -0.02 -0.04 0.01 -0.03 0.04 -0.03 -0.01 6 6 -0.03 -0.02 0.02 -0.04 -0.01 -0.03 0.04 0.03 -0.01 7 1 0.51 0.02 -0.17 0.02 0.11 -0.33 0.05 0.02 0.13 8 1 -0.51 0.02 0.17 0.02 -0.11 -0.33 0.05 -0.02 0.13 9 6 -0.05 0.02 0.02 0.03 0.00 -0.02 -0.01 0.01 -0.04 10 1 -0.09 0.17 0.06 0.13 -0.07 -0.05 0.28 -0.36 -0.16 11 1 -0.09 0.08 0.05 0.08 -0.05 -0.05 -0.25 0.36 0.11 12 6 0.05 0.02 -0.02 0.03 0.00 -0.02 -0.01 -0.01 -0.04 13 1 0.09 0.17 -0.06 0.13 0.07 -0.05 0.28 0.36 -0.16 14 1 0.09 0.08 -0.05 0.08 0.05 -0.05 -0.25 -0.36 0.11 15 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 17 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.03 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 20 1 0.33 -0.12 0.05 -0.42 0.25 -0.16 0.13 -0.02 0.00 21 1 -0.33 -0.12 -0.05 -0.42 -0.25 -0.16 0.13 0.02 0.00 22 1 -0.01 -0.11 -0.08 -0.01 0.08 0.21 0.00 -0.12 -0.04 23 1 0.01 -0.11 0.08 -0.01 -0.08 0.21 0.00 0.12 -0.04 31 32 33 A A A Frequencies -- 1152.2080 1156.6973 1161.9771 Red. masses -- 1.0644 1.2273 1.1226 Frc consts -- 0.8325 0.9675 0.8930 IR Inten -- 0.5021 2.8039 1.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.02 -0.03 2 6 -0.02 0.01 0.02 0.00 0.01 0.03 -0.02 0.03 0.01 3 6 -0.02 -0.01 0.02 0.00 0.01 -0.03 -0.02 -0.03 0.01 4 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.03 5 6 0.00 0.02 0.01 -0.03 0.01 0.00 -0.03 0.00 -0.01 6 6 0.00 -0.02 0.01 0.03 0.01 0.00 -0.03 0.00 -0.01 7 1 -0.03 0.00 -0.34 -0.02 0.02 -0.44 0.21 -0.04 0.25 8 1 -0.03 0.00 -0.34 0.02 0.02 0.43 0.21 0.04 0.25 9 6 0.01 -0.03 -0.02 0.02 0.00 0.08 0.01 -0.02 -0.01 10 1 0.06 -0.07 -0.03 -0.03 -0.28 -0.05 0.00 -0.01 0.00 11 1 -0.07 0.07 0.04 -0.08 0.37 -0.02 -0.06 0.08 0.03 12 6 0.01 0.03 -0.02 -0.02 0.00 -0.08 0.01 0.02 -0.01 13 1 0.06 0.07 -0.03 0.03 -0.28 0.05 0.00 0.01 0.00 14 1 -0.07 -0.07 0.04 0.08 0.37 0.02 -0.06 -0.08 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 8 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 20 1 0.17 -0.32 0.15 -0.18 0.08 -0.04 0.06 0.40 -0.16 21 1 0.17 0.32 0.15 0.18 0.08 0.04 0.06 -0.40 -0.16 22 1 -0.01 0.38 0.27 0.01 -0.16 -0.10 -0.04 0.37 0.22 23 1 -0.01 -0.38 0.27 -0.01 -0.16 0.10 -0.04 -0.37 0.22 34 35 36 A A A Frequencies -- 1179.1585 1211.9036 1237.7547 Red. masses -- 1.1202 1.3341 1.6517 Frc consts -- 0.9177 1.1544 1.4909 IR Inten -- 1.4384 0.4738 0.1561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 2 6 0.01 0.00 0.02 -0.06 -0.03 0.01 0.06 0.04 -0.01 3 6 -0.01 0.00 -0.02 -0.06 0.03 0.01 0.06 -0.04 -0.01 4 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 5 6 -0.01 0.01 0.01 -0.02 -0.06 0.00 0.10 0.07 0.00 6 6 0.01 0.01 -0.01 -0.02 0.06 0.00 0.10 -0.07 0.00 7 1 -0.07 0.02 -0.40 0.30 0.04 -0.26 0.06 -0.03 -0.02 8 1 0.07 0.02 0.40 0.30 -0.04 -0.26 0.06 0.03 -0.02 9 6 -0.03 0.00 -0.05 0.05 0.05 -0.01 -0.05 0.06 0.01 10 1 -0.09 0.35 0.08 -0.19 0.37 0.09 -0.17 0.20 0.06 11 1 0.09 -0.31 -0.03 -0.08 0.26 0.03 -0.25 0.30 0.17 12 6 0.03 0.00 0.05 0.05 -0.05 -0.01 -0.05 -0.06 0.01 13 1 0.09 0.35 -0.08 -0.19 -0.37 0.09 -0.17 -0.20 0.06 14 1 -0.09 -0.31 0.03 -0.08 -0.26 0.03 -0.25 -0.30 0.17 15 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.03 16 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.02 -0.03 17 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 20 1 -0.21 0.11 -0.04 0.20 0.05 -0.03 -0.44 -0.05 0.00 21 1 0.21 0.11 0.04 0.20 -0.05 -0.03 -0.44 0.05 0.00 22 1 0.00 -0.15 -0.09 -0.04 -0.13 -0.07 0.03 0.12 0.07 23 1 0.00 -0.15 0.09 -0.04 0.13 -0.07 0.03 -0.12 0.07 37 38 39 A A A Frequencies -- 1253.7317 1284.5808 1296.6838 Red. masses -- 2.1324 1.4962 3.3733 Frc consts -- 1.9748 1.4547 3.3418 IR Inten -- 94.2706 26.7422 232.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 -0.02 -0.03 -0.02 -0.04 -0.04 2 6 -0.12 0.01 0.01 -0.04 -0.02 -0.01 0.15 0.00 -0.05 3 6 0.12 0.01 -0.01 0.04 -0.02 0.01 -0.15 0.00 0.05 4 6 -0.02 0.00 0.01 -0.01 -0.02 0.03 0.02 -0.04 0.04 5 6 -0.09 -0.02 0.02 0.00 0.10 -0.06 0.02 0.03 -0.06 6 6 0.09 -0.02 -0.02 0.00 0.10 0.06 -0.01 0.03 0.06 7 1 -0.43 0.00 0.02 -0.32 -0.01 -0.22 0.28 0.01 -0.25 8 1 0.43 0.00 -0.02 0.32 -0.01 0.22 -0.28 0.01 0.26 9 6 -0.06 -0.01 0.01 -0.01 0.00 -0.01 0.06 0.02 -0.02 10 1 -0.06 0.04 0.02 0.00 0.03 0.01 0.10 -0.10 -0.05 11 1 -0.14 0.04 0.11 -0.04 0.02 0.03 0.15 -0.13 -0.08 12 6 0.07 -0.01 -0.01 0.01 0.00 0.01 -0.06 0.02 0.02 13 1 0.06 0.04 -0.03 0.00 0.03 -0.01 -0.10 -0.09 0.06 14 1 0.14 0.04 -0.11 0.04 0.02 -0.03 -0.15 -0.12 0.08 15 6 -0.03 0.06 0.04 0.02 -0.03 0.00 -0.13 0.12 0.06 16 6 0.03 0.06 -0.04 -0.02 -0.03 0.00 0.13 0.12 -0.06 17 8 0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 18 8 -0.01 0.03 0.01 0.01 -0.02 0.00 0.01 0.01 0.00 19 8 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 20 1 0.44 0.19 -0.02 0.05 -0.50 0.18 0.18 -0.16 0.04 21 1 -0.44 0.19 0.02 -0.05 -0.50 -0.18 -0.19 -0.15 -0.04 22 1 -0.02 -0.02 -0.02 -0.02 0.17 0.11 0.02 0.29 0.21 23 1 0.02 -0.01 0.02 0.02 0.17 -0.11 -0.02 0.30 -0.21 40 41 42 A A A Frequencies -- 1301.3711 1314.7899 1323.8065 Red. masses -- 5.2665 1.8377 3.8234 Frc consts -- 5.2551 1.8717 3.9477 IR Inten -- 8.1128 28.2042 0.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.01 0.06 0.05 0.00 -0.01 -0.03 2 6 0.26 0.04 -0.05 0.04 -0.04 0.10 0.02 -0.07 0.11 3 6 0.26 -0.04 -0.05 -0.04 -0.04 -0.10 0.02 0.07 0.11 4 6 -0.03 0.00 0.03 0.01 0.06 -0.05 0.00 0.01 -0.03 5 6 -0.19 -0.06 -0.02 0.00 0.05 -0.09 -0.12 0.29 -0.06 6 6 -0.19 0.06 -0.02 0.00 0.05 0.09 -0.12 -0.29 -0.06 7 1 -0.18 -0.02 -0.13 -0.05 -0.05 0.32 0.46 0.06 0.14 8 1 -0.18 0.02 -0.13 0.05 -0.05 -0.32 0.46 -0.06 0.14 9 6 -0.13 0.23 0.06 0.03 -0.02 0.02 0.01 0.02 -0.02 10 1 0.08 0.00 -0.01 -0.15 0.14 0.06 0.17 -0.04 -0.03 11 1 -0.03 0.10 0.00 0.01 0.08 -0.03 -0.04 0.11 0.00 12 6 -0.13 -0.23 0.06 -0.03 -0.02 -0.02 0.01 -0.02 -0.02 13 1 0.08 -0.01 -0.01 0.15 0.14 -0.06 0.17 0.04 -0.03 14 1 -0.04 -0.10 0.01 -0.01 0.08 0.03 -0.04 -0.11 0.00 15 6 0.01 0.01 0.01 -0.04 0.04 0.02 -0.03 0.01 0.03 16 6 0.02 -0.01 0.01 0.04 0.04 -0.02 -0.03 -0.01 0.03 17 8 0.02 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 18 8 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 19 8 0.02 0.00 -0.01 0.00 -0.06 0.00 0.08 0.00 -0.04 20 1 0.43 0.10 -0.03 -0.09 -0.23 0.03 0.10 -0.12 0.11 21 1 0.43 -0.10 -0.03 0.09 -0.23 -0.03 0.10 0.12 0.11 22 1 0.13 0.12 0.12 0.02 -0.40 -0.29 0.03 -0.19 -0.16 23 1 0.13 -0.11 0.11 -0.02 -0.40 0.29 0.03 0.19 -0.16 43 44 45 A A A Frequencies -- 1357.7231 1373.0595 1380.0169 Red. masses -- 2.2204 4.3959 2.0202 Frc consts -- 2.4116 4.8829 2.2669 IR Inten -- 1.6443 59.1224 8.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.01 0.01 0.02 0.00 0.01 0.05 2 6 -0.10 0.03 -0.11 -0.16 -0.01 -0.02 -0.01 0.03 -0.11 3 6 -0.10 -0.03 -0.11 0.16 -0.01 0.02 0.01 0.03 0.11 4 6 0.01 -0.01 0.04 -0.01 0.01 -0.02 0.00 0.01 -0.05 5 6 0.06 0.04 0.03 0.30 -0.01 0.01 0.08 -0.02 0.03 6 6 0.06 -0.04 0.03 -0.30 -0.01 -0.01 -0.08 -0.02 -0.03 7 1 0.38 -0.02 0.09 -0.15 -0.02 0.02 -0.09 0.03 -0.07 8 1 0.38 0.02 0.09 0.15 -0.02 -0.02 0.09 0.03 0.07 9 6 -0.03 0.15 0.04 -0.10 0.05 0.06 0.09 -0.10 -0.06 10 1 0.18 -0.07 -0.03 0.23 -0.22 -0.04 0.00 0.40 0.13 11 1 0.30 -0.22 -0.26 0.12 -0.15 -0.12 -0.20 0.47 0.01 12 6 -0.03 -0.15 0.04 0.10 0.05 -0.06 -0.09 -0.10 0.06 13 1 0.18 0.07 -0.03 -0.23 -0.22 0.04 0.00 0.40 -0.13 14 1 0.30 0.22 -0.26 -0.12 -0.15 0.12 0.20 0.47 -0.01 15 6 0.00 -0.01 0.00 -0.11 0.07 0.02 -0.03 0.02 0.00 16 6 0.00 0.01 0.00 0.11 0.07 -0.02 0.03 0.02 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 20 1 0.05 -0.13 0.08 -0.41 0.01 -0.05 -0.01 0.02 0.00 21 1 0.05 0.13 0.08 0.41 0.01 0.05 0.01 0.02 0.00 22 1 -0.04 0.12 0.11 -0.01 -0.04 -0.03 0.00 -0.02 0.02 23 1 -0.04 -0.11 0.11 0.01 -0.04 0.03 0.00 -0.02 -0.02 46 47 48 A A A Frequencies -- 1402.9103 1405.8679 1416.5535 Red. masses -- 1.2807 2.4293 1.3485 Frc consts -- 1.4851 2.8289 1.5943 IR Inten -- 0.9641 28.9813 22.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.01 0.01 -0.09 0.00 0.00 -0.02 2 6 -0.01 -0.02 -0.05 -0.03 0.06 0.18 -0.01 0.02 0.04 3 6 0.01 -0.02 0.05 -0.03 -0.06 0.17 -0.01 -0.02 0.04 4 6 0.00 0.02 -0.04 0.01 -0.01 -0.09 0.00 0.00 -0.02 5 6 0.03 0.00 0.01 0.00 -0.04 0.00 0.02 -0.01 -0.01 6 6 -0.03 0.00 -0.01 0.00 0.04 0.00 0.02 0.01 -0.01 7 1 0.00 -0.02 -0.06 0.06 -0.04 -0.32 0.06 -0.01 -0.09 8 1 0.00 -0.01 0.06 0.06 0.04 -0.32 0.06 0.01 -0.09 9 6 0.06 0.04 -0.04 -0.03 0.07 -0.01 0.04 0.08 -0.03 10 1 -0.39 -0.22 -0.13 0.41 -0.13 -0.05 -0.31 -0.33 -0.17 11 1 -0.16 -0.19 0.43 0.12 -0.01 -0.18 -0.07 -0.31 0.37 12 6 -0.06 0.04 0.04 -0.03 -0.07 -0.01 0.04 -0.08 -0.03 13 1 0.40 -0.22 0.13 0.39 0.14 -0.05 -0.31 0.32 -0.17 14 1 0.16 -0.19 -0.44 0.12 0.01 -0.17 -0.07 0.31 0.37 15 6 -0.01 0.00 0.00 0.08 -0.05 -0.03 -0.04 0.03 0.02 16 6 0.01 0.00 0.00 0.08 0.05 -0.03 -0.04 -0.03 0.02 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.07 0.00 0.03 0.03 0.00 -0.01 20 1 0.00 -0.02 0.01 -0.26 0.09 -0.07 -0.01 0.05 -0.03 21 1 -0.01 -0.02 -0.01 -0.26 -0.09 -0.07 -0.01 -0.05 -0.03 22 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 23 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 1419.4798 1428.5776 1814.2541 Red. masses -- 4.4542 2.5595 8.3954 Frc consts -- 5.2878 3.0776 16.2812 IR Inten -- 118.2174 11.3479 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.08 0.16 0.00 0.57 0.06 2 6 -0.01 -0.05 -0.05 0.02 -0.07 -0.15 0.00 -0.05 -0.01 3 6 -0.01 0.05 -0.05 -0.02 -0.07 0.15 0.00 0.05 -0.01 4 6 0.00 0.01 0.04 0.01 0.08 -0.16 0.00 -0.57 0.06 5 6 -0.11 0.05 0.03 -0.05 0.02 0.01 -0.01 0.01 0.00 6 6 -0.11 -0.05 0.03 0.05 0.02 -0.01 -0.01 -0.01 0.00 7 1 0.06 0.03 0.15 0.02 -0.05 -0.17 0.01 0.01 -0.22 8 1 0.06 -0.03 0.15 -0.02 -0.05 0.17 0.01 -0.01 -0.22 9 6 0.06 0.01 -0.02 -0.06 0.03 0.01 0.01 -0.01 0.00 10 1 -0.36 -0.12 -0.08 0.39 -0.14 -0.02 -0.02 0.01 0.00 11 1 -0.08 -0.17 0.29 0.13 -0.06 -0.19 0.00 0.01 0.01 12 6 0.06 -0.01 -0.02 0.06 0.03 -0.01 0.01 0.01 0.00 13 1 -0.36 0.12 -0.08 -0.39 -0.14 0.02 -0.02 -0.01 0.00 14 1 -0.08 0.17 0.29 -0.13 -0.06 0.19 0.00 -0.01 0.01 15 6 0.25 -0.16 -0.10 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.25 0.16 -0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.20 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.20 0.11 0.22 -0.10 0.07 0.02 -0.01 0.01 21 1 0.00 0.20 0.11 -0.22 -0.10 -0.07 0.02 0.01 0.01 22 1 0.00 -0.01 0.04 0.01 -0.30 -0.13 0.02 0.13 -0.31 23 1 0.00 0.01 0.04 -0.01 -0.30 0.13 0.02 -0.13 -0.31 52 53 54 A A A Frequencies -- 2096.2161 2173.2679 3027.4954 Red. masses -- 13.1937 13.0430 1.0902 Frc consts -- 34.1578 36.2955 5.8876 IR Inten -- 545.9705 105.1307 0.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 6 6 0.04 -0.04 -0.02 -0.06 0.00 0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 0.47 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.17 0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.47 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 0.17 -0.23 15 6 0.31 0.48 -0.13 0.27 0.53 -0.11 0.00 0.00 0.00 16 6 -0.31 0.48 0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 17 8 -0.18 -0.34 0.07 -0.16 -0.32 0.07 0.00 0.00 0.00 18 8 0.18 -0.34 -0.07 -0.16 0.32 0.07 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 21 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.1562 3053.7562 3061.6357 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0162 5.8917 5.9244 IR Inten -- 5.5710 8.8521 49.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 6 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 9 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.19 0.47 0.00 0.00 -0.01 0.00 -0.01 0.02 11 1 0.39 0.18 0.22 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.19 0.47 0.00 0.00 0.01 0.00 0.01 0.02 14 1 0.39 -0.18 0.23 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.03 -0.05 0.25 0.66 -0.05 0.25 0.65 21 1 0.00 0.01 -0.03 0.05 0.25 -0.65 -0.05 -0.26 0.66 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.4620 3086.6571 3106.0715 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0226 6.0323 5.9532 IR Inten -- 35.4119 0.1759 5.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.71 0.03 0.00 -0.69 -0.02 0.00 -0.06 0.00 8 1 0.00 0.70 -0.03 0.00 0.71 -0.03 0.00 0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 10 1 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.16 0.46 11 1 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.40 -0.17 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 13 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.16 0.46 14 1 0.01 0.00 0.01 0.03 -0.02 0.02 -0.40 0.17 -0.27 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 23 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3108.8355 3220.2548 3232.4625 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9847 6.5858 6.7183 IR Inten -- 2.1045 48.9726 40.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.04 0.05 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 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.40 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.40 0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 -0.42 0.57 0.03 0.42 -0.57 23 1 0.00 0.00 0.00 0.03 -0.42 -0.57 0.03 -0.42 -0.56 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.413942049.003592739.41272 X 0.99996 -0.00001 -0.00867 Y 0.00001 1.00000 -0.00001 Z 0.00867 0.00001 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) 0.06274 0.04227 0.03162 Rotational constants (GHZ): 1.30739 0.88079 0.65881 Zero-point vibrational energy 503130.5 (Joules/Mol) 120.25107 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.01 213.33 241.08 282.27 363.41 (Kelvin) 490.14 550.67 581.70 649.54 727.59 850.05 889.39 940.01 957.07 996.07 1055.18 1166.75 1176.75 1240.61 1385.44 1394.02 1434.95 1463.09 1482.41 1491.73 1575.58 1585.08 1607.89 1613.51 1620.76 1657.77 1664.23 1671.82 1696.54 1743.66 1780.85 1803.84 1848.22 1865.64 1872.38 1891.69 1904.66 1953.46 1975.52 1985.53 2018.47 2022.73 2038.10 2042.31 2055.40 2610.30 3015.98 3126.84 4355.89 4388.49 4393.67 4405.01 4439.29 4441.01 4468.94 4472.92 4633.22 4650.79 Zero-point correction= 0.191632 (Hartree/Particle) Thermal correction to Energy= 0.200630 Thermal correction to Enthalpy= 0.201574 Thermal correction to Gibbs Free Energy= 0.157009 Sum of electronic and zero-point Energies= 0.031461 Sum of electronic and thermal Energies= 0.040459 Sum of electronic and thermal Enthalpies= 0.041403 Sum of electronic and thermal Free Energies= -0.003162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.897 36.461 93.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.120 30.500 21.930 Vibration 1 0.598 1.967 4.090 Vibration 2 0.618 1.905 2.694 Vibration 3 0.624 1.882 2.463 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.028 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.791 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.419 Q Log10(Q) Ln(Q) Total Bot 0.604255D-72 -72.218780 -166.289886 Total V=0 0.842876D+16 15.925764 36.670426 Vib (Bot) 0.649312D-86 -86.187547 -198.454161 Vib (Bot) 1 0.285217D+01 0.455175 1.048080 Vib (Bot) 2 0.136819D+01 0.136148 0.313492 Vib (Bot) 3 0.120369D+01 0.080514 0.185391 Vib (Bot) 4 0.101782D+01 0.007671 0.017664 Vib (Bot) 5 0.771750D+00 -0.112523 -0.259094 Vib (Bot) 6 0.544832D+00 -0.263737 -0.607277 Vib (Bot) 7 0.471499D+00 -0.326520 -0.751839 Vib (Bot) 8 0.439460D+00 -0.357081 -0.822209 Vib (Bot) 9 0.379411D+00 -0.420890 -0.969135 Vib (Bot) 10 0.323352D+00 -0.490324 -1.129014 Vib (Bot) 11 0.255122D+00 -0.593253 -1.366015 Vib (Bot) 12 0.237036D+00 -0.625186 -1.439544 Vib (V=0) 0.905726D+02 1.956997 4.506152 Vib (V=0) 1 0.339566D+01 0.530925 1.222499 Vib (V=0) 2 0.195669D+01 0.291523 0.671256 Vib (V=0) 3 0.180341D+01 0.256094 0.589677 Vib (V=0) 4 0.163400D+01 0.213253 0.491032 Vib (V=0) 5 0.141956D+01 0.152155 0.350350 Vib (V=0) 6 0.123949D+01 0.093242 0.214698 Vib (V=0) 7 0.118725D+01 0.074542 0.171639 Vib (V=0) 8 0.116568D+01 0.066578 0.153301 Vib (V=0) 9 0.112766D+01 0.052177 0.120142 Vib (V=0) 10 0.109545D+01 0.039591 0.091162 Vib (V=0) 11 0.106133D+01 0.025849 0.059519 Vib (V=0) 12 0.105334D+01 0.022569 0.051967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996440D+06 5.998451 13.811944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052105 0.000031541 -0.000035073 2 6 0.000036848 -0.000003777 -0.000001697 3 6 0.000025472 -0.000008866 0.000014718 4 6 -0.000013278 -0.000029617 0.000014513 5 6 0.000003399 -0.000024596 -0.000021606 6 6 -0.000014563 -0.000012038 -0.000023549 7 1 -0.000004323 0.000005983 0.000007058 8 1 0.000010288 -0.000010415 0.000002807 9 6 -0.000006219 0.000023092 -0.000029166 10 1 -0.000005948 -0.000002503 -0.000001017 11 1 -0.000007486 0.000000999 -0.000008821 12 6 0.000006272 -0.000002513 0.000009310 13 1 0.000008274 -0.000000755 0.000001195 14 1 0.000005682 0.000001719 0.000005987 15 6 0.000004819 0.000028062 -0.000006830 16 6 0.000037569 -0.000054107 -0.000027467 17 8 -0.000011087 0.000020204 0.000017064 18 8 0.000009509 -0.000026464 0.000016487 19 8 -0.000033017 0.000061373 0.000078318 20 1 -0.000006215 -0.000002042 -0.000007490 21 1 0.000001306 0.000004256 -0.000000181 22 1 -0.000005025 0.000005296 -0.000006027 23 1 0.000009827 -0.000004833 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078318 RMS 0.000021493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095053 RMS 0.000012579 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 --- 0.00245 0.00500 0.00721 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02955 Eigenvalues --- 0.03192 0.03655 0.03755 0.03902 0.04130 Eigenvalues --- 0.04174 0.04208 0.04526 0.04550 0.04678 Eigenvalues --- 0.04982 0.05324 0.06819 0.07188 0.07341 Eigenvalues --- 0.08080 0.08259 0.08354 0.09004 0.10304 Eigenvalues --- 0.10559 0.10991 0.11317 0.14121 0.17306 Eigenvalues --- 0.17356 0.19594 0.21748 0.27670 0.29974 Eigenvalues --- 0.29990 0.31599 0.32030 0.32116 0.32394 Eigenvalues --- 0.32472 0.33245 0.33621 0.34940 0.35687 Eigenvalues --- 0.36060 0.36484 0.37444 0.37816 0.39329 Eigenvalues --- 0.40685 0.42199 0.42226 0.52378 0.57445 Eigenvalues --- 0.70226 1.18738 1.19669 Angle between quadratic step and forces= 79.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023584 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83948 0.00005 0.00000 0.00012 0.00012 2.83960 R2 2.53970 -0.00003 0.00000 -0.00005 -0.00005 2.53965 R3 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R4 2.90221 -0.00002 0.00000 -0.00002 -0.00002 2.90219 R5 2.11293 0.00001 0.00000 0.00003 0.00003 2.11296 R6 2.90428 0.00001 0.00000 0.00004 0.00004 2.90432 R7 2.83957 0.00001 0.00000 0.00003 0.00003 2.83960 R8 2.90222 -0.00001 0.00000 -0.00003 -0.00003 2.90219 R9 2.11293 0.00001 0.00000 0.00003 0.00003 2.11296 R10 2.90442 -0.00003 0.00000 -0.00010 -0.00010 2.90432 R11 2.06674 -0.00001 0.00000 -0.00003 -0.00003 2.06671 R12 2.92648 -0.00001 0.00000 0.00003 0.00003 2.92651 R13 2.85580 -0.00005 0.00000 -0.00010 -0.00010 2.85570 R14 2.11899 -0.00001 0.00000 -0.00002 -0.00002 2.11896 R15 2.85574 -0.00003 0.00000 -0.00005 -0.00005 2.85570 R16 2.11895 0.00000 0.00000 0.00001 0.00001 2.11896 R17 2.11512 -0.00001 0.00000 -0.00003 -0.00003 2.11509 R18 2.11510 0.00000 0.00000 0.00002 0.00002 2.11512 R19 2.88436 0.00002 0.00000 0.00005 0.00005 2.88441 R20 2.11506 0.00001 0.00000 0.00003 0.00003 2.11509 R21 2.11513 0.00000 0.00000 -0.00002 -0.00002 2.11512 R22 2.30509 -0.00003 0.00000 -0.00002 -0.00002 2.30507 R23 2.64201 -0.00003 0.00000 -0.00004 -0.00004 2.64196 R24 2.30508 -0.00003 0.00000 -0.00001 -0.00001 2.30507 R25 2.64216 -0.00010 0.00000 -0.00019 -0.00019 2.64196 A1 1.99442 0.00000 0.00000 0.00003 0.00003 1.99444 A2 2.08895 0.00001 0.00000 0.00003 0.00003 2.08897 A3 2.19981 -0.00001 0.00000 -0.00006 -0.00006 2.19975 A4 1.89652 0.00000 0.00000 -0.00006 -0.00006 1.89646 A5 1.95938 0.00001 0.00000 0.00003 0.00003 1.95941 A6 1.87423 0.00000 0.00000 0.00012 0.00012 1.87435 A7 1.92629 0.00000 0.00000 0.00002 0.00002 1.92630 A8 1.86014 -0.00001 0.00000 -0.00011 -0.00011 1.86003 A9 1.94356 0.00000 0.00000 0.00000 0.00000 1.94356 A10 1.89642 0.00000 0.00000 0.00004 0.00004 1.89646 A11 1.95942 0.00000 0.00000 -0.00001 -0.00001 1.95941 A12 1.87443 0.00001 0.00000 -0.00007 -0.00007 1.87435 A13 1.92627 0.00001 0.00000 0.00004 0.00004 1.92631 A14 1.85995 -0.00001 0.00000 0.00008 0.00008 1.86003 A15 1.94362 -0.00001 0.00000 -0.00007 -0.00007 1.94356 A16 1.99447 0.00000 0.00000 -0.00002 -0.00002 1.99444 A17 2.19975 -0.00001 0.00000 0.00000 0.00000 2.19975 A18 2.08895 0.00000 0.00000 0.00003 0.00003 2.08897 A19 1.91304 0.00000 0.00000 -0.00003 -0.00003 1.91301 A20 1.97906 0.00000 0.00000 0.00001 0.00001 1.97907 A21 1.91243 0.00000 0.00000 0.00005 0.00005 1.91247 A22 1.81699 -0.00001 0.00000 -0.00002 -0.00002 1.81697 A23 1.94282 0.00000 0.00000 0.00000 0.00000 1.94283 A24 1.89833 0.00000 0.00000 -0.00002 -0.00002 1.89831 A25 1.91297 0.00000 0.00000 0.00003 0.00003 1.91301 A26 1.97910 0.00000 0.00000 -0.00003 -0.00003 1.97907 A27 1.91249 0.00000 0.00000 -0.00002 -0.00002 1.91247 A28 1.81700 -0.00001 0.00000 -0.00003 -0.00003 1.81697 A29 1.94282 0.00000 0.00000 0.00001 0.00001 1.94283 A30 1.89829 0.00000 0.00000 0.00003 0.00003 1.89831 A31 1.91089 0.00000 0.00000 0.00007 0.00007 1.91096 A32 1.90123 -0.00001 0.00000 -0.00012 -0.00012 1.90111 A33 1.92046 0.00001 0.00000 0.00000 0.00000 1.92045 A34 1.87871 0.00000 0.00000 0.00002 0.00002 1.87873 A35 1.92716 0.00000 0.00000 0.00002 0.00002 1.92718 A36 1.92473 0.00000 0.00000 0.00001 0.00001 1.92474 A37 1.92045 -0.00001 0.00000 0.00000 0.00000 1.92045 A38 1.91103 0.00000 0.00000 -0.00007 -0.00007 1.91096 A39 1.90101 0.00001 0.00000 0.00010 0.00010 1.90111 A40 1.92720 0.00001 0.00000 -0.00001 -0.00001 1.92718 A41 1.92471 0.00000 0.00000 0.00003 0.00003 1.92474 A42 1.87877 0.00000 0.00000 -0.00004 -0.00004 1.87873 A43 2.32328 -0.00001 0.00000 -0.00003 -0.00003 2.32325 A44 1.93853 0.00000 0.00000 -0.00001 -0.00001 1.93851 A45 2.02110 0.00001 0.00000 0.00004 0.00004 2.02115 A46 2.32327 0.00001 0.00000 -0.00002 -0.00002 2.32325 A47 1.93850 0.00000 0.00000 0.00001 0.00001 1.93851 A48 2.02114 -0.00001 0.00000 0.00001 0.00001 2.02115 A49 1.91324 0.00002 0.00000 0.00005 0.00005 1.91329 D1 -0.99931 0.00000 0.00000 -0.00008 -0.00008 -0.99939 D2 -3.13490 0.00000 0.00000 -0.00007 -0.00007 -3.13497 D3 1.00639 -0.00001 0.00000 -0.00017 -0.00017 1.00622 D4 2.14797 0.00000 0.00000 -0.00015 -0.00015 2.14783 D5 0.01238 0.00000 0.00000 -0.00014 -0.00014 0.01224 D6 -2.12951 -0.00001 0.00000 -0.00024 -0.00024 -2.12975 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -3.13550 0.00000 0.00000 -0.00005 -0.00005 -3.13556 D9 3.13543 0.00000 0.00000 0.00013 0.00013 3.13556 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.95087 -0.00001 0.00000 0.00010 0.00010 0.95097 D12 -1.07107 0.00000 0.00000 0.00013 0.00013 -1.07094 D13 3.08763 0.00000 0.00000 0.00011 0.00011 3.08774 D14 3.10640 0.00000 0.00000 0.00011 0.00011 3.10650 D15 1.08446 0.00001 0.00000 0.00014 0.00014 1.08460 D16 -1.04002 0.00000 0.00000 0.00012 0.00012 -1.03990 D17 -1.06399 0.00000 0.00000 0.00004 0.00004 -1.06394 D18 -3.08593 0.00001 0.00000 0.00008 0.00008 -3.08585 D19 1.07277 0.00000 0.00000 0.00006 0.00006 1.07283 D20 -0.96138 0.00001 0.00000 0.00044 0.00044 -0.96094 D21 -3.08260 0.00001 0.00000 0.00050 0.00050 -3.08209 D22 1.15036 0.00001 0.00000 0.00054 0.00054 1.15090 D23 1.06843 0.00000 0.00000 0.00038 0.00038 1.06880 D24 -1.05279 0.00000 0.00000 0.00044 0.00044 -1.05235 D25 -3.10301 0.00000 0.00000 0.00047 0.00047 -3.10254 D26 -3.11303 0.00000 0.00000 0.00032 0.00032 -3.11270 D27 1.04895 0.00000 0.00000 0.00039 0.00039 1.04933 D28 -1.00128 0.00000 0.00000 0.00042 0.00042 -1.00086 D29 0.99945 -0.00001 0.00000 -0.00007 -0.00007 0.99939 D30 -2.14786 0.00000 0.00000 0.00003 0.00003 -2.14783 D31 3.13497 0.00000 0.00000 0.00000 0.00000 3.13497 D32 -0.01234 0.00000 0.00000 0.00010 0.00010 -0.01224 D33 -1.00608 -0.00001 0.00000 -0.00014 -0.00014 -1.00622 D34 2.12979 0.00000 0.00000 -0.00004 -0.00004 2.12975 D35 -0.95106 0.00000 0.00000 0.00009 0.00009 -0.95097 D36 1.07087 -0.00001 0.00000 0.00006 0.00006 1.07094 D37 -3.08782 0.00000 0.00000 0.00007 0.00007 -3.08775 D38 -3.10656 0.00000 0.00000 0.00005 0.00005 -3.10650 D39 -1.08463 -0.00001 0.00000 0.00003 0.00003 -1.08460 D40 1.03987 0.00000 0.00000 0.00003 0.00003 1.03990 D41 1.06388 0.00001 0.00000 0.00006 0.00006 1.06394 D42 3.08581 0.00000 0.00000 0.00004 0.00004 3.08585 D43 -1.07288 0.00000 0.00000 0.00005 0.00005 -1.07283 D44 3.08162 0.00000 0.00000 0.00047 0.00047 3.08209 D45 -1.15137 0.00000 0.00000 0.00047 0.00047 -1.15090 D46 0.96054 0.00000 0.00000 0.00041 0.00041 0.96094 D47 1.05192 0.00000 0.00000 0.00043 0.00043 1.05235 D48 3.10211 0.00000 0.00000 0.00043 0.00043 3.10254 D49 -1.06916 0.00000 0.00000 0.00036 0.00036 -1.06880 D50 -1.04970 0.00000 0.00000 0.00037 0.00037 -1.04933 D51 1.00049 0.00000 0.00000 0.00037 0.00037 1.00086 D52 3.11240 0.00000 0.00000 0.00030 0.00030 3.11270 D53 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D54 -2.12231 0.00000 0.00000 -0.00012 -0.00012 -2.12243 D55 2.11874 0.00000 0.00000 -0.00014 -0.00014 2.11860 D56 2.12258 0.00000 0.00000 -0.00015 -0.00015 2.12243 D57 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D58 -2.04201 0.00000 0.00000 -0.00015 -0.00015 -2.04215 D59 -2.11842 0.00000 0.00000 -0.00018 -0.00018 -2.11860 D60 2.04231 0.00000 0.00000 -0.00015 -0.00015 2.04215 D61 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D62 -1.07222 0.00000 0.00000 0.00006 0.00006 -1.07217 D63 2.09619 0.00000 0.00000 -0.00007 -0.00007 2.09611 D64 3.13297 0.00000 0.00000 0.00010 0.00010 3.13307 D65 0.01820 0.00000 0.00000 -0.00003 -0.00003 0.01817 D66 1.06012 0.00000 0.00000 0.00011 0.00011 1.06023 D67 -2.05466 0.00000 0.00000 -0.00002 -0.00002 -2.05468 D68 1.07208 0.00000 0.00000 0.00009 0.00009 1.07217 D69 -2.09635 0.00000 0.00000 0.00024 0.00024 -2.09611 D70 -3.13318 0.00000 0.00000 0.00010 0.00010 -3.13307 D71 -0.01842 0.00000 0.00000 0.00025 0.00025 -0.01817 D72 -1.06034 0.00000 0.00000 0.00011 0.00011 -1.06023 D73 2.05442 0.00000 0.00000 0.00026 0.00026 2.05468 D74 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D75 2.11206 0.00000 0.00000 -0.00061 -0.00061 2.11145 D76 -2.09695 0.00000 0.00000 -0.00065 -0.00065 -2.09761 D77 -2.11084 0.00000 0.00000 -0.00061 -0.00061 -2.11145 D78 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D79 2.07488 0.00000 0.00000 -0.00075 -0.00075 2.07413 D80 2.09827 0.00000 0.00000 -0.00066 -0.00066 2.09761 D81 -2.07337 0.00000 0.00000 -0.00076 -0.00076 -2.07413 D82 0.00080 0.00000 0.00000 -0.00080 -0.00080 0.00000 D83 -0.03077 0.00000 0.00000 0.00019 0.00019 -0.03058 D84 3.13256 0.00000 0.00000 0.00009 0.00009 3.13265 D85 0.03086 -0.00001 0.00000 -0.00028 -0.00028 0.03058 D86 -3.13249 0.00000 0.00000 -0.00016 -0.00016 -3.13265 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-4.132953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.344 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,9) 1.537 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0937 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5486 -DE/DX = 0.0 ! ! R13 R(5,15) 1.5112 -DE/DX = -0.0001 ! ! R14 R(5,20) 1.1213 -DE/DX = 0.0 ! ! R15 R(6,16) 1.5112 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1213 -DE/DX = 0.0 ! ! R17 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5263 -DE/DX = 0.0 ! ! R20 R(12,13) 1.1192 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R22 R(15,17) 1.2198 -DE/DX = 0.0 ! ! R23 R(15,19) 1.3981 -DE/DX = 0.0 ! ! R24 R(16,18) 1.2198 -DE/DX = 0.0 ! ! R25 R(16,19) 1.3982 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.2716 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.6877 -DE/DX = 0.0 ! ! A3 A(4,1,22) 126.0397 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.6626 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2643 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.3857 -DE/DX = 0.0 ! ! A7 A(5,2,8) 110.3683 -DE/DX = 0.0 ! ! A8 A(5,2,12) 106.5781 -DE/DX = 0.0 ! ! A9 A(8,2,12) 111.3577 -DE/DX = 0.0 ! ! A10 A(4,3,6) 108.6569 -DE/DX = 0.0 ! ! A11 A(4,3,7) 112.2666 -DE/DX = 0.0 ! ! A12 A(4,3,9) 107.3967 -DE/DX = 0.0 ! ! A13 A(6,3,7) 110.3671 -DE/DX = 0.0 ! ! A14 A(6,3,9) 106.5673 -DE/DX = 0.0 ! ! A15 A(7,3,9) 111.3614 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2745 -DE/DX = 0.0 ! ! A17 A(1,4,23) 126.0367 -DE/DX = 0.0 ! ! A18 A(3,4,23) 119.6879 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.6092 -DE/DX = 0.0 ! ! A20 A(2,5,15) 113.3918 -DE/DX = 0.0 ! ! A21 A(2,5,20) 109.5741 -DE/DX = 0.0 ! ! A22 A(6,5,15) 104.1056 -DE/DX = 0.0 ! ! A23 A(6,5,20) 111.3156 -DE/DX = 0.0 ! ! A24 A(15,5,20) 108.7664 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.6054 -DE/DX = 0.0 ! ! A26 A(3,6,16) 113.394 -DE/DX = 0.0 ! ! A27 A(3,6,21) 109.5777 -DE/DX = 0.0 ! ! A28 A(5,6,16) 104.1062 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.3155 -DE/DX = 0.0 ! ! A30 A(16,6,21) 108.7637 -DE/DX = 0.0 ! ! A31 A(3,9,10) 109.4861 -DE/DX = 0.0 ! ! A32 A(3,9,11) 108.9326 -DE/DX = 0.0 ! ! A33 A(3,9,12) 110.034 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.6421 -DE/DX = 0.0 ! ! A35 A(10,9,12) 110.4184 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.2789 -DE/DX = 0.0 ! ! A37 A(2,12,9) 110.0338 -DE/DX = 0.0 ! ! A38 A(2,12,13) 109.4942 -DE/DX = 0.0 ! ! A39 A(2,12,14) 108.92 -DE/DX = 0.0 ! ! A40 A(9,12,13) 110.4203 -DE/DX = 0.0 ! ! A41 A(9,12,14) 110.2779 -DE/DX = 0.0 ! ! A42 A(13,12,14) 107.6458 -DE/DX = 0.0 ! ! A43 A(5,15,17) 133.1142 -DE/DX = 0.0 ! ! A44 A(5,15,19) 111.0694 -DE/DX = 0.0 ! ! A45 A(17,15,19) 115.8008 -DE/DX = 0.0 ! ! A46 A(6,16,18) 133.1136 -DE/DX = 0.0 ! ! A47 A(6,16,19) 111.068 -DE/DX = 0.0 ! ! A48 A(18,16,19) 115.8028 -DE/DX = 0.0 ! ! A49 A(15,19,16) 109.6205 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.2563 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -179.6166 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 57.6621 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 123.0696 -DE/DX = 0.0 ! ! D5 D(22,1,2,8) 0.7093 -DE/DX = 0.0 ! ! D6 D(22,1,2,12) -122.0119 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.6512 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) 179.6468 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 54.4809 -DE/DX = 0.0 ! ! D12 D(1,2,5,15) -61.3676 -DE/DX = 0.0 ! ! D13 D(1,2,5,20) 176.9084 -DE/DX = 0.0 ! ! D14 D(8,2,5,6) 177.9835 -DE/DX = 0.0 ! ! D15 D(8,2,5,15) 62.135 -DE/DX = 0.0 ! ! D16 D(8,2,5,20) -59.589 -DE/DX = 0.0 ! ! D17 D(12,2,5,6) -60.9621 -DE/DX = 0.0 ! ! D18 D(12,2,5,15) -176.8105 -DE/DX = 0.0 ! ! D19 D(12,2,5,20) 61.4654 -DE/DX = 0.0 ! ! D20 D(1,2,12,9) -55.0833 -DE/DX = 0.0 ! ! D21 D(1,2,12,13) -176.6199 -DE/DX = 0.0 ! ! D22 D(1,2,12,14) 65.9108 -DE/DX = 0.0 ! ! D23 D(5,2,12,9) 61.2164 -DE/DX = 0.0 ! ! D24 D(5,2,12,13) -60.3202 -DE/DX = 0.0 ! ! D25 D(5,2,12,14) -177.7895 -DE/DX = 0.0 ! ! D26 D(8,2,12,9) -178.3633 -DE/DX = 0.0 ! ! D27 D(8,2,12,13) 60.1001 -DE/DX = 0.0 ! ! D28 D(8,2,12,14) -57.3691 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 57.2644 -DE/DX = 0.0 ! ! D30 D(6,3,4,23) -123.0631 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 179.6208 -DE/DX = 0.0 ! ! D32 D(7,3,4,23) -0.7067 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -57.6442 -DE/DX = 0.0 ! ! D34 D(9,3,4,23) 122.0282 -DE/DX = 0.0 ! ! D35 D(4,3,6,5) -54.4916 -DE/DX = 0.0 ! ! D36 D(4,3,6,16) 61.3564 -DE/DX = 0.0 ! ! D37 D(4,3,6,21) -176.9188 -DE/DX = 0.0 ! ! D38 D(7,3,6,5) -177.9926 -DE/DX = 0.0 ! ! D39 D(7,3,6,16) -62.1446 -DE/DX = 0.0 ! ! D40 D(7,3,6,21) 59.5802 -DE/DX = 0.0 ! ! D41 D(9,3,6,5) 60.9558 -DE/DX = 0.0 ! ! D42 D(9,3,6,16) 176.8038 -DE/DX = 0.0 ! ! D43 D(9,3,6,21) -61.4714 -DE/DX = 0.0 ! ! D44 D(4,3,9,10) 176.5638 -DE/DX = 0.0 ! ! D45 D(4,3,9,11) -65.9688 -DE/DX = 0.0 ! ! D46 D(4,3,9,12) 55.0346 -DE/DX = 0.0 ! ! D47 D(6,3,9,10) 60.2706 -DE/DX = 0.0 ! ! D48 D(6,3,9,11) 177.7381 -DE/DX = 0.0 ! ! D49 D(6,3,9,12) -61.2585 -DE/DX = 0.0 ! ! D50 D(7,3,9,10) -60.1436 -DE/DX = 0.0 ! ! D51 D(7,3,9,11) 57.3239 -DE/DX = 0.0 ! ! D52 D(7,3,9,12) 178.3273 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0082 -DE/DX = 0.0 ! ! D54 D(2,5,6,16) -121.5996 -DE/DX = 0.0 ! ! D55 D(2,5,6,21) 121.3948 -DE/DX = 0.0 ! ! D56 D(15,5,6,3) 121.6151 -DE/DX = 0.0 ! ! D57 D(15,5,6,16) 0.0073 -DE/DX = 0.0 ! ! D58 D(15,5,6,21) -116.9983 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -121.3765 -DE/DX = 0.0 ! ! D60 D(20,5,6,16) 117.0157 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0101 -DE/DX = 0.0 ! ! D62 D(2,5,15,17) -61.4339 -DE/DX = 0.0 ! ! D63 D(2,5,15,19) 120.1026 -DE/DX = 0.0 ! ! D64 D(6,5,15,17) 179.5062 -DE/DX = 0.0 ! ! D65 D(6,5,15,19) 1.0428 -DE/DX = 0.0 ! ! D66 D(20,5,15,17) 60.7404 -DE/DX = 0.0 ! ! D67 D(20,5,15,19) -117.7231 -DE/DX = 0.0 ! ! D68 D(3,6,16,18) 61.4254 -DE/DX = 0.0 ! ! D69 D(3,6,16,19) -120.1121 -DE/DX = 0.0 ! ! D70 D(5,6,16,18) -179.5179 -DE/DX = 0.0 ! ! D71 D(5,6,16,19) -1.0553 -DE/DX = 0.0 ! ! D72 D(21,6,16,18) -60.7531 -DE/DX = 0.0 ! ! D73 D(21,6,16,19) 117.7094 -DE/DX = 0.0 ! ! D74 D(3,9,12,2) 0.0294 -DE/DX = 0.0 ! ! D75 D(3,9,12,13) 121.0121 -DE/DX = 0.0 ! ! D76 D(3,9,12,14) -120.1466 -DE/DX = 0.0 ! ! D77 D(10,9,12,2) -120.942 -DE/DX = 0.0 ! ! D78 D(10,9,12,13) 0.0407 -DE/DX = 0.0 ! ! D79 D(10,9,12,14) 118.882 -DE/DX = 0.0 ! ! D80 D(11,9,12,2) 120.2219 -DE/DX = 0.0 ! ! D81 D(11,9,12,13) -118.7955 -DE/DX = 0.0 ! ! D82 D(11,9,12,14) 0.0458 -DE/DX = 0.0 ! ! D83 D(5,15,19,16) -1.7631 -DE/DX = 0.0 ! ! D84 D(17,15,19,16) 179.4827 -DE/DX = 0.0 ! ! D85 D(6,16,19,15) 1.7682 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:37:09 2013.