Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87771/Gau-12536.inp" -scrdir="/home/scan-user-1/run/87771/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12537. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6486143.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver= 9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.32163 0.66066 -0.6915 C 1.10764 1.2903 -0.03776 C 1.10764 -1.2903 -0.03776 C 2.32163 -0.66066 -0.6915 H 3.11164 1.26288 -1.10318 H 3.11164 -1.26288 -1.10318 H 1.13012 -2.37142 -0.06447 H 1.13012 2.37142 -0.06447 C 1.04371 -0.77538 1.4189 H 0.16385 -1.16839 1.91826 H 1.89963 -1.15759 1.96156 C 1.04371 0.77538 1.4189 H 0.16385 1.16839 1.91826 H 1.89963 1.15759 1.96156 O -2.12419 0. 0.15208 C -0.12494 -0.76743 -0.81825 C -0.12494 0.76743 -0.81825 H -0.12417 -1.18377 -1.8179 H -0.12417 1.18377 -1.8179 C -1.44737 1.13145 -0.17578 O -1.88604 2.19974 0.04047 C -1.44738 -1.13145 -0.17578 O -1.88604 -2.19974 0.04047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 estimate D2E/DX2 ! ! R2 R(1,4) 1.3213 estimate D2E/DX2 ! ! R3 R(1,5) 1.0753 estimate D2E/DX2 ! ! R4 R(2,8) 1.0817 estimate D2E/DX2 ! ! R5 R(2,12) 1.5463 estimate D2E/DX2 ! ! R6 R(2,17) 1.5498 estimate D2E/DX2 ! ! R7 R(3,4) 1.5158 estimate D2E/DX2 ! ! R8 R(3,7) 1.0817 estimate D2E/DX2 ! ! R9 R(3,9) 1.5463 estimate D2E/DX2 ! ! R10 R(3,16) 1.5498 estimate D2E/DX2 ! ! R11 R(4,6) 1.0753 estimate D2E/DX2 ! ! R12 R(9,10) 1.0853 estimate D2E/DX2 ! ! R13 R(9,11) 1.0831 estimate D2E/DX2 ! ! R14 R(9,12) 1.5508 estimate D2E/DX2 ! ! R15 R(12,13) 1.0853 estimate D2E/DX2 ! ! R16 R(12,14) 1.0831 estimate D2E/DX2 ! ! R17 R(15,20) 1.3586 estimate D2E/DX2 ! ! R18 R(15,22) 1.3586 estimate D2E/DX2 ! ! R19 R(16,17) 1.5349 estimate D2E/DX2 ! ! R20 R(16,18) 1.0829 estimate D2E/DX2 ! ! R21 R(16,22) 1.5146 estimate D2E/DX2 ! ! R22 R(17,19) 1.0829 estimate D2E/DX2 ! ! R23 R(17,20) 1.5146 estimate D2E/DX2 ! ! R24 R(20,21) 1.1749 estimate D2E/DX2 ! ! R25 R(22,23) 1.1749 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5438 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.3922 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.0594 estimate D2E/DX2 ! ! A4 A(1,2,8) 112.8224 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.5217 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.2383 estimate D2E/DX2 ! ! A7 A(8,2,12) 110.9125 estimate D2E/DX2 ! ! A8 A(8,2,17) 109.9562 estimate D2E/DX2 ! ! A9 A(12,2,17) 109.2197 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.8224 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.5217 estimate D2E/DX2 ! ! A12 A(4,3,16) 106.2383 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.9125 estimate D2E/DX2 ! ! A14 A(7,3,16) 109.9562 estimate D2E/DX2 ! ! A15 A(9,3,16) 109.2197 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5438 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.0594 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.3922 estimate D2E/DX2 ! ! A19 A(3,9,10) 110.2645 estimate D2E/DX2 ! ! A20 A(3,9,11) 108.7717 estimate D2E/DX2 ! ! A21 A(3,9,12) 109.4507 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3991 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.2293 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.6632 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.4507 estimate D2E/DX2 ! ! A26 A(2,12,13) 110.2645 estimate D2E/DX2 ! ! A27 A(2,12,14) 108.7717 estimate D2E/DX2 ! ! A28 A(9,12,13) 111.2293 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.6632 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.3991 estimate D2E/DX2 ! ! A31 A(20,15,22) 112.7786 estimate D2E/DX2 ! ! A32 A(3,16,17) 109.7175 estimate D2E/DX2 ! ! A33 A(3,16,18) 109.5495 estimate D2E/DX2 ! ! A34 A(3,16,22) 113.5592 estimate D2E/DX2 ! ! A35 A(17,16,18) 112.6112 estimate D2E/DX2 ! ! A36 A(17,16,22) 103.9064 estimate D2E/DX2 ! ! A37 A(18,16,22) 107.4451 estimate D2E/DX2 ! ! A38 A(2,17,16) 109.7175 estimate D2E/DX2 ! ! A39 A(2,17,19) 109.5495 estimate D2E/DX2 ! ! A40 A(2,17,20) 113.5592 estimate D2E/DX2 ! ! A41 A(16,17,19) 112.6112 estimate D2E/DX2 ! ! A42 A(16,17,20) 103.9064 estimate D2E/DX2 ! ! A43 A(19,17,20) 107.4451 estimate D2E/DX2 ! ! A44 A(15,20,17) 109.7043 estimate D2E/DX2 ! ! A45 A(15,20,21) 121.791 estimate D2E/DX2 ! ! A46 A(17,20,21) 128.5046 estimate D2E/DX2 ! ! A47 A(15,22,16) 109.7042 estimate D2E/DX2 ! ! A48 A(15,22,23) 121.7911 estimate D2E/DX2 ! ! A49 A(16,22,23) 128.5045 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.2611 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 58.1259 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -58.7143 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 1.4934 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -121.1195 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 122.0403 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.2225 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.2225 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -55.0082 estimate D2E/DX2 ! ! D12 D(1,2,12,13) -177.6743 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 66.0081 estimate D2E/DX2 ! ! D14 D(8,2,12,9) -178.7927 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 58.5413 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -57.7763 estimate D2E/DX2 ! ! D17 D(17,2,12,9) 59.865 estimate D2E/DX2 ! ! D18 D(17,2,12,13) -62.801 estimate D2E/DX2 ! ! D19 D(17,2,12,14) -179.1186 estimate D2E/DX2 ! ! D20 D(1,2,17,16) 55.6686 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -68.4336 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 171.441 estimate D2E/DX2 ! ! D23 D(8,2,17,16) 178.0502 estimate D2E/DX2 ! ! D24 D(8,2,17,19) 53.9479 estimate D2E/DX2 ! ! D25 D(8,2,17,20) -66.1774 estimate D2E/DX2 ! ! D26 D(12,2,17,16) -60.0291 estimate D2E/DX2 ! ! D27 D(12,2,17,19) 175.8687 estimate D2E/DX2 ! ! D28 D(12,2,17,20) 55.7433 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.2611 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -1.4934 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -58.1259 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 121.1195 estimate D2E/DX2 ! ! D33 D(16,3,4,1) 58.7143 estimate D2E/DX2 ! ! D34 D(16,3,4,6) -122.0402 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 177.6743 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -66.0081 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 55.0083 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -58.5413 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 57.7763 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 178.7927 estimate D2E/DX2 ! ! D41 D(16,3,9,10) 62.801 estimate D2E/DX2 ! ! D42 D(16,3,9,11) 179.1186 estimate D2E/DX2 ! ! D43 D(16,3,9,12) -59.865 estimate D2E/DX2 ! ! D44 D(4,3,16,17) -55.6686 estimate D2E/DX2 ! ! D45 D(4,3,16,18) 68.4336 estimate D2E/DX2 ! ! D46 D(4,3,16,22) -171.441 estimate D2E/DX2 ! ! D47 D(7,3,16,17) -178.0502 estimate D2E/DX2 ! ! D48 D(7,3,16,18) -53.9479 estimate D2E/DX2 ! ! D49 D(7,3,16,22) 66.1774 estimate D2E/DX2 ! ! D50 D(9,3,16,17) 60.0291 estimate D2E/DX2 ! ! D51 D(9,3,16,18) -175.8687 estimate D2E/DX2 ! ! D52 D(9,3,16,22) -55.7433 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 122.0897 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -119.8627 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -122.0897 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 118.0477 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 119.8627 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -118.0477 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(22,15,20,17) 0.0671 estimate D2E/DX2 ! ! D63 D(22,15,20,21) -179.8065 estimate D2E/DX2 ! ! D64 D(20,15,22,16) -0.0671 estimate D2E/DX2 ! ! D65 D(20,15,22,23) 179.8064 estimate D2E/DX2 ! ! D66 D(3,16,17,2) 0.0 estimate D2E/DX2 ! ! D67 D(3,16,17,19) 122.2984 estimate D2E/DX2 ! ! D68 D(3,16,17,20) -121.7456 estimate D2E/DX2 ! ! D69 D(18,16,17,2) -122.2984 estimate D2E/DX2 ! ! D70 D(18,16,17,19) 0.0 estimate D2E/DX2 ! ! D71 D(18,16,17,20) 115.956 estimate D2E/DX2 ! ! D72 D(22,16,17,2) 121.7456 estimate D2E/DX2 ! ! D73 D(22,16,17,19) -115.956 estimate D2E/DX2 ! ! D74 D(22,16,17,20) 0.0 estimate D2E/DX2 ! ! D75 D(3,16,22,15) 119.1908 estimate D2E/DX2 ! ! D76 D(3,16,22,23) -60.6719 estimate D2E/DX2 ! ! D77 D(17,16,22,15) 0.0383 estimate D2E/DX2 ! ! D78 D(17,16,22,23) -179.8244 estimate D2E/DX2 ! ! D79 D(18,16,22,15) -119.4989 estimate D2E/DX2 ! ! D80 D(18,16,22,23) 60.6385 estimate D2E/DX2 ! ! D81 D(2,17,20,15) -119.1908 estimate D2E/DX2 ! ! D82 D(2,17,20,21) 60.6719 estimate D2E/DX2 ! ! D83 D(16,17,20,15) -0.0383 estimate D2E/DX2 ! ! D84 D(16,17,20,21) 179.8244 estimate D2E/DX2 ! ! D85 D(19,17,20,15) 119.4989 estimate D2E/DX2 ! ! D86 D(19,17,20,21) -60.6384 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321629 0.660659 -0.691496 2 6 0 1.107636 1.290297 -0.037762 3 6 0 1.107636 -1.290297 -0.037762 4 6 0 2.321629 -0.660660 -0.691496 5 1 0 3.111635 1.262883 -1.103184 6 1 0 3.111635 -1.262883 -1.103184 7 1 0 1.130119 -2.371419 -0.064471 8 1 0 1.130119 2.371419 -0.064471 9 6 0 1.043712 -0.775382 1.418898 10 1 0 0.163849 -1.168387 1.918261 11 1 0 1.899628 -1.157588 1.961564 12 6 0 1.043712 0.775382 1.418898 13 1 0 0.163849 1.168387 1.918261 14 1 0 1.899628 1.157588 1.961564 15 8 0 -2.124185 0.000000 0.152083 16 6 0 -0.124940 -0.767431 -0.818252 17 6 0 -0.124940 0.767431 -0.818252 18 1 0 -0.124167 -1.183773 -1.817896 19 1 0 -0.124167 1.183773 -1.817896 20 6 0 -1.447374 1.131454 -0.175779 21 8 0 -1.886038 2.199743 0.040468 22 6 0 -1.447375 -1.131454 -0.175779 23 8 0 -1.886038 -2.199743 0.040468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515781 0.000000 3 C 2.389012 2.580594 0.000000 4 C 1.321319 2.389012 1.515780 0.000000 5 H 1.075300 2.269777 3.416118 2.119815 0.000000 6 H 2.119814 3.416118 2.269777 1.075300 2.525766 7 H 3.317582 3.661882 1.081686 2.177051 4.267726 8 H 2.177052 1.081686 3.661882 3.317583 2.496834 9 C 2.854654 2.528433 1.546312 2.469817 3.846001 10 H 3.848669 3.280531 2.175229 3.424125 4.871308 11 H 3.243892 3.258327 2.154569 2.731986 4.089049 12 C 2.469817 1.546312 2.528433 2.854654 3.297705 13 H 3.424125 2.175229 3.280531 3.848670 4.222263 14 H 2.731987 2.154569 3.258327 3.243892 3.297382 15 O 4.573113 3.485050 3.485050 4.573113 5.530315 16 C 2.835702 2.522430 1.549773 2.452176 3.831289 17 C 2.452176 1.549773 2.522430 2.835703 3.286651 18 H 3.263836 3.287436 2.167386 2.743053 4.119145 19 H 2.743054 2.167386 3.287436 3.263836 3.314738 20 C 3.833144 2.563661 3.523067 4.205118 4.654236 21 O 4.539715 3.129744 4.598759 5.140247 5.211754 22 C 4.205119 3.523068 2.563662 3.833145 5.232351 23 O 5.140246 4.598759 3.129744 4.539715 6.186635 6 7 8 9 10 6 H 0.000000 7 H 2.496834 0.000000 8 H 4.267726 4.742838 0.000000 9 C 3.297705 2.180638 3.479972 0.000000 10 H 4.222263 2.512407 4.170747 1.085346 0.000000 11 H 3.297382 2.484018 4.141359 1.083125 1.736353 12 C 3.846001 3.479972 2.180638 1.550764 2.191292 13 H 4.871308 4.170747 2.512407 2.191292 2.336774 14 H 4.089049 4.141359 2.484018 2.182533 2.902579 15 O 5.530315 4.032495 4.032495 3.498801 3.117629 16 C 3.286651 2.171667 3.463486 2.524015 2.780768 17 C 3.831289 3.463486 2.171667 2.958185 3.364416 18 H 3.314738 2.461348 4.157779 3.465193 3.747274 19 H 4.119145 4.157779 2.461348 3.959680 4.424305 20 C 5.232351 4.350400 2.862407 3.519166 3.502900 21 O 6.186635 5.477567 3.022861 4.397144 4.367201 22 C 4.654237 2.862408 4.350400 2.979144 2.642425 23 O 5.211754 3.022861 5.477567 3.537274 2.965103 11 12 13 14 15 11 H 0.000000 12 C 2.182533 0.000000 13 H 2.902579 1.085346 0.000000 14 H 2.315176 1.083125 1.736353 0.000000 15 O 4.561283 3.498801 3.117629 4.561283 0.000000 16 C 3.460993 2.958185 3.364416 3.941060 2.351060 17 C 3.941060 2.524015 2.780768 3.460993 2.351060 18 H 4.287278 3.959680 4.424305 4.884878 3.046672 19 H 4.884878 3.465193 3.747274 4.287278 3.046672 20 C 4.583707 2.979143 2.642424 3.971315 1.358586 21 O 5.412351 3.537274 2.965103 4.371266 2.215410 22 C 3.971316 3.519166 3.502901 4.583708 1.358585 23 O 4.371266 4.397144 4.367201 5.412351 2.215410 16 17 18 19 20 16 C 0.000000 17 C 1.534862 0.000000 18 H 1.082880 2.192370 0.000000 19 H 2.192370 1.082880 2.367546 0.000000 20 C 2.401534 1.514634 3.131725 2.109541 0.000000 21 O 3.555698 2.427011 4.243334 2.754978 1.174917 22 C 1.514635 2.401535 2.109541 3.131725 2.262908 23 O 2.427011 3.555698 2.754978 4.243334 3.366907 21 22 23 21 O 0.000000 22 C 3.366907 0.000000 23 O 4.399486 1.174917 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691496 2.321629 -0.660659 2 6 0 0.037762 1.107636 -1.290297 3 6 0 0.037762 1.107636 1.290297 4 6 0 0.691496 2.321629 0.660659 5 1 0 1.103184 3.111635 -1.262883 6 1 0 1.103184 3.111635 1.262883 7 1 0 0.064471 1.130119 2.371419 8 1 0 0.064471 1.130119 -2.371419 9 6 0 -1.418898 1.043712 0.775382 10 1 0 -1.918261 0.163849 1.168387 11 1 0 -1.961564 1.899628 1.157588 12 6 0 -1.418898 1.043712 -0.775382 13 1 0 -1.918261 0.163849 -1.168387 14 1 0 -1.961564 1.899628 -1.157588 15 8 0 -0.152083 -2.124185 0.000000 16 6 0 0.818252 -0.124940 0.767431 17 6 0 0.818252 -0.124940 -0.767431 18 1 0 1.817896 -0.124167 1.183773 19 1 0 1.817896 -0.124167 -1.183773 20 6 0 0.175779 -1.447374 -1.131454 21 8 0 -0.040468 -1.886038 -2.199743 22 6 0 0.175779 -1.447374 1.131454 23 8 0 -0.040468 -1.886038 2.199743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002647 0.9163529 0.6852391 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.8458442185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.03D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.750565140 A.U. after 16 cycles NFock= 16 Conv=0.36D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22114 -19.15701 -19.15701 -10.33067 -10.33065 Alpha occ. eigenvalues -- -10.22111 -10.22090 -10.21465 -10.21462 -10.19639 Alpha occ. eigenvalues -- -10.19620 -10.19592 -10.19496 -1.15886 -1.08614 Alpha occ. eigenvalues -- -1.04690 -0.89652 -0.79790 -0.78197 -0.76148 Alpha occ. eigenvalues -- -0.69616 -0.64690 -0.63752 -0.60984 -0.56902 Alpha occ. eigenvalues -- -0.54547 -0.51760 -0.51390 -0.48405 -0.47010 Alpha occ. eigenvalues -- -0.46842 -0.44256 -0.44059 -0.42663 -0.42426 Alpha occ. eigenvalues -- -0.40893 -0.40592 -0.40288 -0.38065 -0.37907 Alpha occ. eigenvalues -- -0.33361 -0.33331 -0.32944 -0.32147 -0.30278 Alpha occ. eigenvalues -- -0.27514 -0.26524 Alpha virt. eigenvalues -- -0.02283 0.00254 0.00698 0.07271 0.10147 Alpha virt. eigenvalues -- 0.11241 0.12650 0.13030 0.14804 0.14962 Alpha virt. eigenvalues -- 0.16090 0.17518 0.18022 0.18399 0.19181 Alpha virt. eigenvalues -- 0.19746 0.21365 0.21862 0.22898 0.25863 Alpha virt. eigenvalues -- 0.26103 0.28143 0.33756 0.34818 0.35243 Alpha virt. eigenvalues -- 0.37502 0.40727 0.43324 0.45150 0.47066 Alpha virt. eigenvalues -- 0.49930 0.51785 0.54180 0.55662 0.58286 Alpha virt. eigenvalues -- 0.58359 0.59760 0.60446 0.61467 0.62770 Alpha virt. eigenvalues -- 0.62867 0.62942 0.65278 0.67557 0.68113 Alpha virt. eigenvalues -- 0.70729 0.70743 0.71255 0.75068 0.75870 Alpha virt. eigenvalues -- 0.77615 0.80063 0.80786 0.82063 0.83290 Alpha virt. eigenvalues -- 0.84017 0.84216 0.84521 0.86182 0.86550 Alpha virt. eigenvalues -- 0.86620 0.88442 0.90048 0.91369 0.95414 Alpha virt. eigenvalues -- 0.95419 0.97763 0.98646 1.00745 1.01765 Alpha virt. eigenvalues -- 1.02201 1.06997 1.08061 1.08103 1.11750 Alpha virt. eigenvalues -- 1.13092 1.18113 1.19570 1.23229 1.24411 Alpha virt. eigenvalues -- 1.28937 1.33655 1.37293 1.39965 1.39973 Alpha virt. eigenvalues -- 1.46179 1.49040 1.53576 1.57549 1.61182 Alpha virt. eigenvalues -- 1.61319 1.63039 1.67953 1.68849 1.68859 Alpha virt. eigenvalues -- 1.71211 1.72792 1.73478 1.73647 1.76579 Alpha virt. eigenvalues -- 1.77396 1.78328 1.80048 1.82252 1.85446 Alpha virt. eigenvalues -- 1.85602 1.88205 1.89374 1.89970 1.91129 Alpha virt. eigenvalues -- 1.97107 2.00022 2.00593 2.01779 2.02150 Alpha virt. eigenvalues -- 2.04320 2.06498 2.07265 2.07433 2.12420 Alpha virt. eigenvalues -- 2.15004 2.18477 2.22579 2.24122 2.26164 Alpha virt. eigenvalues -- 2.28632 2.33127 2.34437 2.36212 2.39948 Alpha virt. eigenvalues -- 2.44225 2.46972 2.47193 2.48028 2.53097 Alpha virt. eigenvalues -- 2.55692 2.60383 2.62929 2.64104 2.65775 Alpha virt. eigenvalues -- 2.68364 2.71672 2.73194 2.75360 2.76013 Alpha virt. eigenvalues -- 2.76561 2.82651 2.85608 2.87415 2.91025 Alpha virt. eigenvalues -- 2.97677 3.01213 3.02859 3.20821 3.26391 Alpha virt. eigenvalues -- 4.09477 4.13342 4.14379 4.25264 4.28989 Alpha virt. eigenvalues -- 4.39381 4.43059 4.44561 4.54008 4.60627 Alpha virt. eigenvalues -- 4.65194 4.90465 4.99522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933846 0.383412 -0.044627 0.670429 0.371364 -0.047606 2 C 0.383412 4.920985 -0.002271 -0.044627 -0.046210 0.005863 3 C -0.044627 -0.002271 4.920985 0.383412 0.005863 -0.046210 4 C 0.670429 -0.044627 0.383412 4.933846 -0.047606 0.371364 5 H 0.371364 -0.046210 0.005863 -0.047606 0.584283 -0.007182 6 H -0.047606 0.005863 -0.046210 0.371364 -0.007182 0.584283 7 H 0.006663 -0.000143 0.373106 -0.033554 -0.000135 -0.005591 8 H -0.033554 0.373106 -0.000143 0.006663 -0.005591 -0.000135 9 C -0.033264 -0.040404 0.377548 -0.035038 -0.000191 0.003636 10 H 0.001085 0.001142 -0.031690 0.004714 0.000020 -0.000183 11 H 0.001974 0.001403 -0.030753 -0.004155 -0.000015 0.000598 12 C -0.035038 0.377548 -0.040404 -0.033264 0.003636 -0.000191 13 H 0.004714 -0.031690 0.001142 0.001085 -0.000183 0.000020 14 H -0.004155 -0.030753 0.001403 0.001974 0.000598 -0.000015 15 O -0.000140 0.000242 0.000242 -0.000140 0.000001 0.000001 16 C -0.029108 -0.036914 0.345318 -0.038292 0.000059 0.003210 17 C -0.038292 0.345318 -0.036914 -0.029108 0.003210 0.000059 18 H 0.000249 0.002529 -0.024462 -0.003726 -0.000014 0.000755 19 H -0.003726 -0.024462 0.002529 0.000249 0.000755 -0.000014 20 C 0.003894 -0.024394 0.000251 0.000974 -0.000124 0.000013 21 O 0.000075 0.002282 -0.000010 -0.000009 0.000001 0.000000 22 C 0.000974 0.000251 -0.024394 0.003894 0.000013 -0.000124 23 O -0.000009 -0.000010 0.002282 0.000075 0.000000 0.000001 7 8 9 10 11 12 1 C 0.006663 -0.033554 -0.033264 0.001085 0.001974 -0.035038 2 C -0.000143 0.373106 -0.040404 0.001142 0.001403 0.377548 3 C 0.373106 -0.000143 0.377548 -0.031690 -0.030753 -0.040404 4 C -0.033554 0.006663 -0.035038 0.004714 -0.004155 -0.033264 5 H -0.000135 -0.005591 -0.000191 0.000020 -0.000015 0.003636 6 H -0.005591 -0.000135 0.003636 -0.000183 0.000598 -0.000191 7 H 0.585160 -0.000002 -0.038426 -0.001400 -0.002789 0.005407 8 H -0.000002 0.585160 0.005407 -0.000139 -0.000150 -0.038426 9 C -0.038426 0.005407 5.098582 0.365672 0.373123 0.347070 10 H -0.001400 -0.000139 0.365672 0.567605 -0.033968 -0.033081 11 H -0.002789 -0.000150 0.373123 -0.033968 0.569525 -0.029500 12 C 0.005407 -0.038426 0.347070 -0.033081 -0.029500 5.098582 13 H -0.000139 -0.001400 -0.033081 -0.007548 0.004047 0.365672 14 H -0.000150 -0.002789 -0.029500 0.004047 -0.010610 0.373123 15 O 0.000100 0.000100 0.001055 -0.000612 0.000016 0.001055 16 C -0.041267 0.006080 -0.039157 -0.010889 0.005728 -0.023920 17 C 0.006080 -0.041267 -0.023920 0.001865 0.000145 -0.039157 18 H -0.003789 -0.000140 0.005169 0.000071 -0.000161 0.000042 19 H -0.000140 -0.003789 0.000042 -0.000015 0.000013 0.005169 20 C -0.000090 -0.002501 0.001724 -0.000557 -0.000047 -0.006444 21 O 0.000001 0.003726 0.000034 -0.000002 -0.000001 -0.002641 22 C -0.002501 -0.000090 -0.006444 0.009806 0.000103 0.001724 23 O 0.003726 0.000001 -0.002641 0.001624 -0.000008 0.000034 13 14 15 16 17 18 1 C 0.004714 -0.004155 -0.000140 -0.029108 -0.038292 0.000249 2 C -0.031690 -0.030753 0.000242 -0.036914 0.345318 0.002529 3 C 0.001142 0.001403 0.000242 0.345318 -0.036914 -0.024462 4 C 0.001085 0.001974 -0.000140 -0.038292 -0.029108 -0.003726 5 H -0.000183 0.000598 0.000001 0.000059 0.003210 -0.000014 6 H 0.000020 -0.000015 0.000001 0.003210 0.000059 0.000755 7 H -0.000139 -0.000150 0.000100 -0.041267 0.006080 -0.003789 8 H -0.001400 -0.002789 0.000100 0.006080 -0.041267 -0.000140 9 C -0.033081 -0.029500 0.001055 -0.039157 -0.023920 0.005169 10 H -0.007548 0.004047 -0.000612 -0.010889 0.001865 0.000071 11 H 0.004047 -0.010610 0.000016 0.005728 0.000145 -0.000161 12 C 0.365672 0.373123 0.001055 -0.023920 -0.039157 0.000042 13 H 0.567605 -0.033968 -0.000612 0.001865 -0.010889 -0.000015 14 H -0.033968 0.569525 0.000016 0.000145 0.005728 0.000013 15 O -0.000612 0.000016 8.311254 -0.098935 -0.098935 0.001931 16 C 0.001865 0.000145 -0.098935 5.441581 0.242087 0.357111 17 C -0.010889 0.005728 -0.098935 0.242087 5.441581 -0.029065 18 H -0.000015 0.000013 0.001931 0.357111 -0.029065 0.541618 19 H 0.000071 -0.000161 0.001931 -0.029065 0.357111 -0.007040 20 C 0.009806 0.000103 0.222743 -0.042622 0.290829 0.004025 21 O 0.001624 -0.000008 -0.070873 0.003523 -0.080676 -0.000042 22 C -0.000557 -0.000047 0.222743 0.290829 -0.042622 -0.028722 23 O -0.000002 -0.000001 -0.070873 -0.080676 0.003523 -0.000911 19 20 21 22 23 1 C -0.003726 0.003894 0.000075 0.000974 -0.000009 2 C -0.024462 -0.024394 0.002282 0.000251 -0.000010 3 C 0.002529 0.000251 -0.000010 -0.024394 0.002282 4 C 0.000249 0.000974 -0.000009 0.003894 0.000075 5 H 0.000755 -0.000124 0.000001 0.000013 0.000000 6 H -0.000014 0.000013 0.000000 -0.000124 0.000001 7 H -0.000140 -0.000090 0.000001 -0.002501 0.003726 8 H -0.003789 -0.002501 0.003726 -0.000090 0.000001 9 C 0.000042 0.001724 0.000034 -0.006444 -0.002641 10 H -0.000015 -0.000557 -0.000002 0.009806 0.001624 11 H 0.000013 -0.000047 -0.000001 0.000103 -0.000008 12 C 0.005169 -0.006444 -0.002641 0.001724 0.000034 13 H 0.000071 0.009806 0.001624 -0.000557 -0.000002 14 H -0.000161 0.000103 -0.000008 -0.000047 -0.000001 15 O 0.001931 0.222743 -0.070873 0.222743 -0.070873 16 C -0.029065 -0.042622 0.003523 0.290829 -0.080676 17 C 0.357111 0.290829 -0.080676 -0.042622 0.003523 18 H -0.007040 0.004025 -0.000042 -0.028722 -0.000911 19 H 0.541618 -0.028722 -0.000911 0.004025 -0.000042 20 C -0.028722 4.353289 0.624575 -0.018728 -0.000146 21 O -0.000911 0.624575 7.945272 -0.000146 -0.000037 22 C 0.004025 -0.018728 -0.000146 4.353289 0.624575 23 O -0.000042 -0.000146 -0.000037 0.624575 7.945272 Mulliken charges: 1 1 C -0.109157 2 C -0.132201 3 C -0.132201 4 C -0.109157 5 H 0.137449 6 H 0.137449 7 H 0.149874 8 H 0.149874 9 C -0.296994 10 H 0.162431 11 H 0.155481 12 C -0.296994 13 H 0.162431 14 H 0.155481 15 O -0.422311 16 C -0.226691 17 C -0.226691 18 H 0.184574 19 H 0.184574 20 C 0.612147 21 O -0.425757 22 C 0.612147 23 O -0.425757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028291 2 C 0.017673 3 C 0.017673 4 C 0.028291 9 C 0.020918 12 C 0.020918 15 O -0.422311 16 C -0.042117 17 C -0.042117 20 C 0.612147 21 O -0.425757 22 C 0.612147 23 O -0.425757 Electronic spatial extent (au): = 1807.2258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3188 Y= 4.3484 Z= 0.0000 Tot= 4.5440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9510 YY= -80.6451 ZZ= -82.2299 XY= -2.0217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6577 YY= -3.0364 ZZ= -4.6212 XY= -2.0217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1423 YYY= 7.4459 ZZZ= 0.0000 XYY= 7.4280 XXY= -8.9637 XXZ= 0.0000 XZZ= 3.2729 YZZ= 24.5240 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.2298 YYYY= -1186.0619 ZZZZ= -817.5095 XXXY= -5.5551 XXXZ= 0.0000 YYYX= 4.5576 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -244.6536 XXZZ= -178.9661 YYZZ= -354.7958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2959 N-N= 8.398458442185D+02 E-N=-3.107429586368D+03 KE= 6.078562414809D+02 Symmetry A' KE= 3.423930992562D+02 Symmetry A" KE= 2.654631422247D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004437723 0.015459894 0.002591471 2 6 0.003628815 -0.002812586 -0.001648460 3 6 0.003628816 0.002812586 -0.001648460 4 6 -0.004437725 -0.015459893 0.002591471 5 1 0.005844380 0.004960041 -0.002972641 6 1 0.005844379 -0.004960042 -0.002972641 7 1 -0.000039682 -0.007661602 -0.000132230 8 1 -0.000039680 0.007661602 -0.000132230 9 6 -0.000032620 0.003796133 -0.002590149 10 1 -0.006226974 -0.002822105 0.002910145 11 1 0.005939673 -0.002780978 0.003629543 12 6 -0.000032621 -0.003796133 -0.002590149 13 1 -0.006226973 0.002822106 0.002910145 14 1 0.005939673 0.002780977 0.003629543 15 8 -0.026059128 0.000000002 0.013059011 16 6 0.000389079 0.003569868 0.002285430 17 6 0.000389079 -0.003569868 0.002285430 18 1 0.000846830 -0.003353905 -0.007165603 19 1 0.000846831 0.003353905 -0.007165603 20 6 0.024940536 -0.019047179 -0.012502605 21 8 -0.017822748 0.043830021 0.009065594 22 6 0.024940539 0.019047175 -0.012502605 23 8 -0.017822756 -0.043830018 0.009065594 ------------------------------------------------------------------- Cartesian Forces: Max 0.043830021 RMS 0.011441507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048174978 RMS 0.006702909 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 --- 0.00354 0.00561 0.00871 0.00949 0.01215 Eigenvalues --- 0.01493 0.01707 0.01924 0.01957 0.02796 Eigenvalues --- 0.03067 0.03509 0.04106 0.04388 0.04398 Eigenvalues --- 0.04908 0.04963 0.05184 0.05192 0.05497 Eigenvalues --- 0.05734 0.06395 0.07516 0.07733 0.07766 Eigenvalues --- 0.07848 0.08295 0.08742 0.09299 0.10534 Eigenvalues --- 0.12057 0.15829 0.15999 0.16007 0.19111 Eigenvalues --- 0.21954 0.23901 0.24303 0.25000 0.25000 Eigenvalues --- 0.25842 0.26041 0.27692 0.27904 0.27911 Eigenvalues --- 0.29563 0.30177 0.30763 0.35356 0.35356 Eigenvalues --- 0.35619 0.35619 0.35649 0.35649 0.35791 Eigenvalues --- 0.35791 0.36568 0.36568 0.48283 0.51533 Eigenvalues --- 0.55041 1.18509 1.18509 RFO step: Lambda=-9.70643380D-03 EMin= 3.54308044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01495342 RMS(Int)= 0.00005568 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001687 ClnCor: largest displacement from symmetrization is 9.60D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86441 0.00049 0.00000 0.00477 0.00478 2.86919 R2 2.49693 0.01848 0.00000 0.03350 0.03352 2.53045 R3 2.03202 0.00821 0.00000 0.02187 0.02187 2.05389 R4 2.04409 0.00766 0.00000 0.02084 0.02084 2.06493 R5 2.92211 0.00489 0.00000 0.01527 0.01527 2.93738 R6 2.92865 0.00574 0.00000 0.01878 0.01878 2.94742 R7 2.86441 0.00049 0.00000 0.00477 0.00478 2.86919 R8 2.04409 0.00766 0.00000 0.02084 0.02084 2.06493 R9 2.92211 0.00489 0.00000 0.01527 0.01527 2.93738 R10 2.92865 0.00574 0.00000 0.01878 0.01878 2.94742 R11 2.03202 0.00821 0.00000 0.02187 0.02187 2.05389 R12 2.05101 0.00741 0.00000 0.02040 0.02040 2.07140 R13 2.04681 0.00749 0.00000 0.02048 0.02048 2.06729 R14 2.93052 0.00527 0.00000 0.01353 0.01353 2.94404 R15 2.05101 0.00741 0.00000 0.02040 0.02040 2.07140 R16 2.04681 0.00749 0.00000 0.02048 0.02048 2.06729 R17 2.56735 0.02345 0.00000 0.04822 0.04827 2.61562 R18 2.56735 0.02345 0.00000 0.04822 0.04827 2.61562 R19 2.90047 0.00941 0.00000 0.01710 0.01703 2.91750 R20 2.04635 0.00791 0.00000 0.02159 0.02159 2.06793 R21 2.86224 0.00799 0.00000 0.02264 0.02263 2.88487 R22 2.04635 0.00791 0.00000 0.02159 0.02159 2.06793 R23 2.86224 0.00799 0.00000 0.02264 0.02263 2.88487 R24 2.22027 0.04817 0.00000 0.04032 0.04032 2.26059 R25 2.22027 0.04817 0.00000 0.04032 0.04032 2.26059 A1 1.99917 -0.00104 0.00000 -0.00103 -0.00103 1.99813 A2 2.11869 0.00008 0.00000 -0.00211 -0.00211 2.11658 A3 2.16525 0.00097 0.00000 0.00313 0.00313 2.16838 A4 1.96912 -0.00110 0.00000 0.00121 0.00121 1.97034 A5 1.87661 0.00011 0.00000 -0.00020 -0.00019 1.87642 A6 1.85421 0.00186 0.00000 0.00464 0.00462 1.85883 A7 1.93579 0.00107 0.00000 0.00052 0.00051 1.93630 A8 1.91910 -0.00003 0.00000 -0.00060 -0.00061 1.91849 A9 1.90624 -0.00195 0.00000 -0.00567 -0.00567 1.90057 A10 1.96912 -0.00110 0.00000 0.00121 0.00121 1.97034 A11 1.87661 0.00011 0.00000 -0.00020 -0.00019 1.87642 A12 1.85421 0.00186 0.00000 0.00464 0.00462 1.85883 A13 1.93579 0.00107 0.00000 0.00052 0.00051 1.93630 A14 1.91910 -0.00003 0.00000 -0.00060 -0.00061 1.91849 A15 1.90624 -0.00195 0.00000 -0.00567 -0.00567 1.90057 A16 1.99917 -0.00104 0.00000 -0.00103 -0.00103 1.99813 A17 2.16525 0.00097 0.00000 0.00313 0.00313 2.16838 A18 2.11869 0.00008 0.00000 -0.00211 -0.00211 2.11658 A19 1.92448 -0.00065 0.00000 -0.00509 -0.00509 1.91939 A20 1.89842 -0.00028 0.00000 -0.00027 -0.00027 1.89815 A21 1.91028 0.00089 0.00000 0.00152 0.00152 1.91179 A22 1.85701 0.00025 0.00000 0.00159 0.00158 1.85860 A23 1.94132 -0.00010 0.00000 0.00029 0.00028 1.94160 A24 1.93144 -0.00015 0.00000 0.00189 0.00189 1.93333 A25 1.91028 0.00089 0.00000 0.00152 0.00152 1.91179 A26 1.92448 -0.00065 0.00000 -0.00509 -0.00509 1.91939 A27 1.89842 -0.00028 0.00000 -0.00027 -0.00027 1.89815 A28 1.94132 -0.00010 0.00000 0.00029 0.00028 1.94160 A29 1.93144 -0.00015 0.00000 0.00189 0.00189 1.93333 A30 1.85701 0.00025 0.00000 0.00159 0.00158 1.85860 A31 1.96836 -0.00560 0.00000 -0.00733 -0.00724 1.96112 A32 1.91493 0.00003 0.00000 0.00042 0.00043 1.91536 A33 1.91200 0.00030 0.00000 -0.00713 -0.00714 1.90486 A34 1.98198 -0.00274 0.00000 -0.00354 -0.00351 1.97847 A35 1.96544 -0.00040 0.00000 0.00106 0.00104 1.96648 A36 1.81351 0.00321 0.00000 0.00754 0.00750 1.82101 A37 1.87527 -0.00038 0.00000 0.00239 0.00236 1.87763 A38 1.91493 0.00003 0.00000 0.00042 0.00043 1.91536 A39 1.91200 0.00030 0.00000 -0.00713 -0.00714 1.90486 A40 1.98198 -0.00274 0.00000 -0.00354 -0.00351 1.97847 A41 1.96544 -0.00040 0.00000 0.00106 0.00104 1.96648 A42 1.81351 0.00321 0.00000 0.00754 0.00750 1.82101 A43 1.87527 -0.00038 0.00000 0.00239 0.00236 1.87763 A44 1.91470 -0.00041 0.00000 -0.00388 -0.00389 1.91081 A45 2.12565 0.00028 0.00000 0.00221 0.00219 2.12784 A46 2.24283 0.00013 0.00000 0.00164 0.00162 2.24445 A47 1.91470 -0.00041 0.00000 -0.00388 -0.00389 1.91081 A48 2.12565 0.00028 0.00000 0.00221 0.00219 2.12784 A49 2.24283 0.00013 0.00000 0.00164 0.00162 2.24445 D1 -3.12870 0.00017 0.00000 0.00017 0.00016 -3.12853 D2 1.01449 -0.00055 0.00000 -0.00113 -0.00113 1.01336 D3 -1.02476 0.00072 0.00000 0.00320 0.00320 -1.02156 D4 0.02606 0.00011 0.00000 0.00098 0.00098 0.02704 D5 -2.11393 -0.00061 0.00000 -0.00031 -0.00031 -2.11425 D6 2.13000 0.00066 0.00000 0.00401 0.00402 2.13402 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12802 -0.00005 0.00000 0.00089 0.00089 -3.12713 D9 3.12802 0.00005 0.00000 -0.00089 -0.00089 3.12713 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96007 -0.00065 0.00000 -0.00044 -0.00044 -0.96051 D12 -3.10100 -0.00069 0.00000 0.00153 0.00154 -3.09946 D13 1.15206 -0.00046 0.00000 0.00263 0.00264 1.15470 D14 -3.12052 -0.00003 0.00000 -0.00214 -0.00215 -3.12267 D15 1.02174 -0.00008 0.00000 -0.00017 -0.00017 1.02157 D16 -1.00839 0.00015 0.00000 0.00093 0.00093 -1.00746 D17 1.04484 0.00061 0.00000 0.00202 0.00201 1.04685 D18 -1.09608 0.00056 0.00000 0.00399 0.00398 -1.09210 D19 -3.12621 0.00079 0.00000 0.00509 0.00508 -3.12113 D20 0.97160 0.00007 0.00000 -0.00194 -0.00194 0.96966 D21 -1.19439 0.00035 0.00000 0.00125 0.00125 -1.19314 D22 2.99221 0.00244 0.00000 0.00561 0.00557 2.99778 D23 3.10756 -0.00013 0.00000 0.00203 0.00203 3.10960 D24 0.94157 0.00014 0.00000 0.00522 0.00522 0.94679 D25 -1.15501 0.00223 0.00000 0.00958 0.00955 -1.14547 D26 -1.04770 -0.00009 0.00000 -0.00136 -0.00136 -1.04906 D27 3.06949 0.00019 0.00000 0.00182 0.00183 3.07132 D28 0.97290 0.00228 0.00000 0.00618 0.00616 0.97906 D29 3.12870 -0.00017 0.00000 -0.00017 -0.00016 3.12853 D30 -0.02606 -0.00011 0.00000 -0.00098 -0.00098 -0.02704 D31 -1.01449 0.00055 0.00000 0.00113 0.00113 -1.01336 D32 2.11393 0.00061 0.00000 0.00031 0.00031 2.11425 D33 1.02476 -0.00072 0.00000 -0.00320 -0.00320 1.02156 D34 -2.13000 -0.00066 0.00000 -0.00401 -0.00402 -2.13402 D35 3.10100 0.00069 0.00000 -0.00153 -0.00154 3.09946 D36 -1.15206 0.00046 0.00000 -0.00263 -0.00264 -1.15470 D37 0.96007 0.00065 0.00000 0.00044 0.00044 0.96051 D38 -1.02174 0.00008 0.00000 0.00017 0.00017 -1.02157 D39 1.00839 -0.00015 0.00000 -0.00093 -0.00093 1.00746 D40 3.12052 0.00003 0.00000 0.00214 0.00215 3.12267 D41 1.09608 -0.00056 0.00000 -0.00399 -0.00398 1.09210 D42 3.12621 -0.00079 0.00000 -0.00509 -0.00508 3.12113 D43 -1.04484 -0.00061 0.00000 -0.00202 -0.00201 -1.04685 D44 -0.97160 -0.00007 0.00000 0.00194 0.00194 -0.96966 D45 1.19439 -0.00035 0.00000 -0.00125 -0.00125 1.19314 D46 -2.99221 -0.00244 0.00000 -0.00561 -0.00557 -2.99778 D47 -3.10756 0.00013 0.00000 -0.00203 -0.00203 -3.10960 D48 -0.94157 -0.00014 0.00000 -0.00522 -0.00522 -0.94679 D49 1.15501 -0.00223 0.00000 -0.00958 -0.00955 1.14547 D50 1.04770 0.00009 0.00000 0.00136 0.00136 1.04906 D51 -3.06949 -0.00019 0.00000 -0.00182 -0.00183 -3.07132 D52 -0.97290 -0.00228 0.00000 -0.00618 -0.00616 -0.97906 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13087 -0.00028 0.00000 -0.00519 -0.00519 2.12567 D55 -2.09200 -0.00012 0.00000 -0.00182 -0.00182 -2.09382 D56 -2.13087 0.00028 0.00000 0.00519 0.00519 -2.12567 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06032 0.00015 0.00000 0.00337 0.00337 2.06369 D59 2.09200 0.00012 0.00000 0.00182 0.00182 2.09382 D60 -2.06032 -0.00015 0.00000 -0.00337 -0.00337 -2.06369 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00117 -0.00008 0.00000 -0.00656 -0.00654 -0.00536 D63 -3.13821 0.00015 0.00000 0.00400 0.00403 -3.13419 D64 -0.00117 0.00008 0.00000 0.00656 0.00654 0.00536 D65 3.13821 -0.00015 0.00000 -0.00400 -0.00403 3.13419 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.13451 0.00014 0.00000 -0.00812 -0.00813 2.12638 D68 -2.12486 0.00137 0.00000 -0.00038 -0.00041 -2.12527 D69 -2.13451 -0.00014 0.00000 0.00812 0.00813 -2.12638 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.02381 0.00123 0.00000 0.00774 0.00772 2.03154 D72 2.12486 -0.00137 0.00000 0.00038 0.00041 2.12527 D73 -2.02381 -0.00123 0.00000 -0.00774 -0.00772 -2.03154 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.08027 0.00060 0.00000 -0.00028 -0.00030 2.07997 D76 -1.05892 0.00085 0.00000 0.01119 0.01117 -1.04775 D77 0.00067 -0.00004 0.00000 -0.00373 -0.00375 -0.00308 D78 -3.13853 0.00021 0.00000 0.00773 0.00772 -3.13080 D79 -2.08565 -0.00102 0.00000 -0.00984 -0.00986 -2.09550 D80 1.05834 -0.00077 0.00000 0.00163 0.00162 1.05996 D81 -2.08027 -0.00060 0.00000 0.00028 0.00030 -2.07997 D82 1.05892 -0.00085 0.00000 -0.01119 -0.01117 1.04775 D83 -0.00067 0.00004 0.00000 0.00373 0.00375 0.00308 D84 3.13853 -0.00021 0.00000 -0.00773 -0.00772 3.13080 D85 2.08565 0.00102 0.00000 0.00984 0.00986 2.09550 D86 -1.05834 0.00077 0.00000 -0.00163 -0.00162 -1.05996 Item Value Threshold Converged? Maximum Force 0.048175 0.000015 NO RMS Force 0.006703 0.000010 NO Maximum Displacement 0.077010 0.000060 NO RMS Displacement 0.014943 0.000040 NO Predicted change in Energy=-4.940592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331779 0.669527 -0.693772 2 6 0 1.113412 1.298791 -0.041946 3 6 0 1.113412 -1.298791 -0.041946 4 6 0 2.331779 -0.669527 -0.693772 5 1 0 3.130085 1.281049 -1.106133 6 1 0 3.130085 -1.281050 -1.106133 7 1 0 1.133959 -2.391002 -0.067848 8 1 0 1.133960 2.391002 -0.067848 9 6 0 1.044952 -0.778961 1.421347 10 1 0 0.152389 -1.176163 1.918419 11 1 0 1.906221 -1.166925 1.973119 12 6 0 1.044953 0.778960 1.421347 13 1 0 0.152389 1.176163 1.918419 14 1 0 1.906222 1.166925 1.973119 15 8 0 -2.148201 0.000000 0.167761 16 6 0 -0.129114 -0.771937 -0.823769 17 6 0 -0.129114 0.771937 -0.823769 18 1 0 -0.123011 -1.193720 -1.833502 19 1 0 -0.123011 1.193720 -1.833502 20 6 0 -1.457901 1.149944 -0.174175 21 8 0 -1.895075 2.240495 0.050770 22 6 0 -1.457901 -1.149944 -0.174175 23 8 0 -1.895075 -2.240495 0.050770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518311 0.000000 3 C 2.404905 2.597581 0.000000 4 C 1.339054 2.404905 1.518311 0.000000 5 H 1.086873 2.280302 3.443114 2.147576 0.000000 6 H 2.147576 3.443114 2.280302 1.086873 2.562099 7 H 3.345653 3.689941 1.092712 2.188613 4.306566 8 H 2.188613 1.092712 3.689941 3.345653 2.508894 9 C 2.868409 2.542236 1.554393 2.478231 3.870345 10 H 3.870382 3.300302 2.186694 3.439471 4.904333 11 H 3.265879 3.281583 2.169429 2.746054 4.119735 12 C 2.478231 1.554393 2.542236 2.868409 3.314819 13 H 3.439471 2.186694 3.300302 3.870382 4.245655 14 H 2.746054 2.169429 3.281583 3.265879 3.315518 15 O 4.610935 3.516953 3.516953 4.610935 5.578906 16 C 2.854945 2.538312 1.559709 2.466451 3.862235 17 C 2.466451 1.559709 2.538312 2.854945 3.310786 18 H 3.285828 3.309234 2.179325 2.756765 4.151648 19 H 2.756765 2.179325 3.309234 3.285828 3.334565 20 C 3.855185 2.579010 3.553229 4.235815 4.683518 21 O 4.570402 3.153791 4.646088 5.185447 5.245111 22 C 4.235815 3.553229 2.579010 3.855185 5.275214 23 O 5.185447 4.646088 3.153791 4.570402 6.244352 6 7 8 9 10 6 H 0.000000 7 H 2.508894 0.000000 8 H 4.306566 4.782004 0.000000 9 C 3.314819 2.196429 3.503468 0.000000 10 H 4.245655 2.526770 4.199215 1.096139 0.000000 11 H 3.315518 2.502059 4.173821 1.093962 1.754710 12 C 3.870345 3.503468 2.196429 1.557921 2.205960 13 H 4.904333 4.199215 2.526770 2.205960 2.352327 14 H 4.119735 4.173821 2.502059 2.198342 2.927283 15 O 5.578906 4.067552 4.067552 3.517739 3.121038 16 C 3.310786 2.188183 3.488689 2.533580 2.786079 17 C 3.862235 3.488689 2.188183 2.970565 3.375489 18 H 3.334565 2.476084 4.189003 3.482845 3.762056 19 H 4.151648 4.189003 2.476084 3.981162 4.446246 20 C 5.275214 4.389458 2.875634 3.539864 3.518914 21 O 6.244352 5.535330 3.035090 4.431631 4.399292 22 C 4.683518 2.875634 4.389458 2.991253 2.640581 23 O 5.245111 3.035090 5.535330 3.557854 2.968673 11 12 13 14 15 11 H 0.000000 12 C 2.198342 0.000000 13 H 2.927283 1.096139 0.000000 14 H 2.333850 1.093962 1.754710 0.000000 15 O 4.589049 3.517739 3.121038 4.589049 0.000000 16 C 3.481550 2.970565 3.375489 3.965395 2.378178 17 C 3.965395 2.533580 2.786079 3.481550 2.378178 18 H 4.313800 3.981162 4.446246 4.917397 3.087300 19 H 4.917397 3.482845 3.762056 4.313800 3.087300 20 C 4.614767 2.991253 2.640581 3.991050 1.384126 21 O 5.454887 3.557854 2.968673 4.392930 2.257782 22 C 3.991050 3.539864 3.518914 4.614767 1.384126 23 O 4.392930 4.431631 4.399292 5.454887 2.257782 16 17 18 19 20 16 C 0.000000 17 C 1.543873 0.000000 18 H 1.094304 2.209843 0.000000 19 H 2.209843 1.094304 2.387441 0.000000 20 C 2.425133 1.526609 3.166711 2.130074 0.000000 21 O 3.599747 2.457661 4.299364 2.790418 1.196254 22 C 1.526609 2.425133 2.130074 3.166711 2.299887 23 O 2.457661 3.599747 2.790418 4.299364 3.425901 21 22 23 21 O 0.000000 22 C 3.425901 0.000000 23 O 4.480990 1.196254 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685633 2.337607 -0.669527 2 6 0 0.039027 1.116461 -1.298791 3 6 0 0.039027 1.116461 1.298791 4 6 0 0.685633 2.337607 0.669527 5 1 0 1.094573 3.137670 -1.281049 6 1 0 1.094573 3.137670 1.281049 7 1 0 0.064841 1.137119 2.391002 8 1 0 0.064841 1.137119 -2.391002 9 6 0 -1.423960 1.041740 0.778960 10 1 0 -1.917207 0.147057 1.176163 11 1 0 -1.979413 1.900640 1.166925 12 6 0 -1.423960 1.041740 -0.778960 13 1 0 -1.917207 0.147057 -1.176163 14 1 0 -1.979413 1.900640 -1.166925 15 8 0 -0.156719 -2.146019 0.000000 16 6 0 0.826160 -0.122707 0.771937 17 6 0 0.826160 -0.122707 -0.771937 18 1 0 1.835859 -0.112283 1.193720 19 1 0 1.835859 -0.112283 -1.193720 20 6 0 0.182260 -1.454262 -1.149944 21 8 0 -0.040813 -1.892395 -2.240495 22 6 0 0.182260 -1.454262 1.149944 23 8 0 -0.040813 -1.892395 2.240495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705356 0.9064882 0.6728775 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3667597752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.38D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001216 Ang= -0.14 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') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755576538 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001029284 0.000260924 0.000290350 2 6 0.001786398 -0.000801442 -0.000379128 3 6 0.001786398 0.000801442 -0.000379128 4 6 -0.001029284 -0.000260923 0.000290350 5 1 -0.000017589 -0.000315547 0.000078532 6 1 -0.000017589 0.000315547 0.000078532 7 1 -0.000326696 -0.000008507 0.000029923 8 1 -0.000326696 0.000008507 0.000029923 9 6 -0.000103535 0.000965156 0.000386737 10 1 -0.000138549 0.000011248 -0.000095201 11 1 0.000086869 -0.000000750 -0.000014809 12 6 -0.000103535 -0.000965156 0.000386737 13 1 -0.000138549 -0.000011248 -0.000095201 14 1 0.000086869 0.000000750 -0.000014809 15 8 -0.009068514 0.000000001 0.004164084 16 6 -0.002059017 0.001281152 0.000162065 17 6 -0.002059018 -0.001281151 0.000162065 18 1 0.000106321 0.000023049 -0.000106067 19 1 0.000106321 -0.000023049 -0.000106067 20 6 0.008428196 -0.000282397 -0.003296888 21 8 -0.002198857 0.001718733 0.000862444 22 6 0.008428196 0.000282396 -0.003296888 23 8 -0.002198857 -0.001718733 0.000862444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009068514 RMS 0.002104284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004339560 RMS 0.000794560 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.01D-03 DEPred=-4.94D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0662D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 4.07D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00560 0.00874 0.00949 0.01218 Eigenvalues --- 0.01486 0.01713 0.01926 0.01964 0.02810 Eigenvalues --- 0.03078 0.03509 0.04133 0.04399 0.04423 Eigenvalues --- 0.04902 0.04957 0.05151 0.05161 0.05469 Eigenvalues --- 0.05699 0.06402 0.07555 0.07765 0.07779 Eigenvalues --- 0.07870 0.08286 0.08730 0.09281 0.10557 Eigenvalues --- 0.12074 0.15815 0.16007 0.16007 0.19105 Eigenvalues --- 0.22013 0.23934 0.24264 0.24870 0.24997 Eigenvalues --- 0.26006 0.26057 0.27439 0.27889 0.27956 Eigenvalues --- 0.29599 0.30325 0.31218 0.35356 0.35408 Eigenvalues --- 0.35619 0.35632 0.35649 0.35726 0.35791 Eigenvalues --- 0.36100 0.36568 0.37163 0.44944 0.51550 Eigenvalues --- 0.55915 1.16391 1.18509 RFO step: Lambda=-2.99912467D-04 EMin= 3.53343199D-03 Quartic linear search produced a step of 0.05805. Iteration 1 RMS(Cart)= 0.00246079 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00002097 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 ClnCor: largest displacement from symmetrization is 6.78D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86919 -0.00127 0.00028 -0.00450 -0.00422 2.86497 R2 2.53045 -0.00072 0.00195 -0.00206 -0.00011 2.53034 R3 2.05389 -0.00022 0.00127 -0.00113 0.00014 2.05404 R4 2.06493 0.00000 0.00121 -0.00046 0.00075 2.06568 R5 2.93738 0.00023 0.00089 0.00054 0.00143 2.93881 R6 2.94742 0.00035 0.00109 0.00095 0.00204 2.94947 R7 2.86919 -0.00127 0.00028 -0.00450 -0.00422 2.86497 R8 2.06493 0.00000 0.00121 -0.00046 0.00075 2.06568 R9 2.93738 0.00023 0.00089 0.00054 0.00143 2.93881 R10 2.94742 0.00035 0.00109 0.00095 0.00204 2.94947 R11 2.05389 -0.00022 0.00127 -0.00113 0.00014 2.05404 R12 2.07140 0.00007 0.00118 -0.00026 0.00093 2.07233 R13 2.06729 0.00006 0.00119 -0.00027 0.00091 2.06820 R14 2.94404 -0.00109 0.00079 -0.00446 -0.00368 2.94036 R15 2.07140 0.00007 0.00118 -0.00026 0.00093 2.07233 R16 2.06729 0.00006 0.00119 -0.00027 0.00091 2.06820 R17 2.61562 0.00415 0.00280 0.00788 0.01070 2.62632 R18 2.61562 0.00415 0.00280 0.00788 0.01070 2.62632 R19 2.91750 -0.00153 0.00099 -0.00761 -0.00664 2.91085 R20 2.06793 0.00009 0.00125 -0.00021 0.00104 2.06897 R21 2.88487 -0.00168 0.00131 -0.00663 -0.00532 2.87955 R22 2.06793 0.00009 0.00125 -0.00021 0.00104 2.06897 R23 2.88487 -0.00168 0.00131 -0.00663 -0.00532 2.87955 R24 2.26059 0.00253 0.00234 0.00126 0.00360 2.26420 R25 2.26059 0.00253 0.00234 0.00126 0.00360 2.26420 A1 1.99813 0.00003 -0.00006 -0.00065 -0.00071 1.99743 A2 2.11658 0.00022 -0.00012 0.00192 0.00180 2.11838 A3 2.16838 -0.00025 0.00018 -0.00131 -0.00113 2.16725 A4 1.97034 0.00004 0.00007 0.00207 0.00215 1.97248 A5 1.87642 0.00016 -0.00001 0.00232 0.00231 1.87873 A6 1.85883 0.00004 0.00027 0.00035 0.00061 1.85944 A7 1.93630 -0.00004 0.00003 -0.00118 -0.00116 1.93514 A8 1.91849 -0.00013 -0.00004 -0.00283 -0.00286 1.91563 A9 1.90057 -0.00006 -0.00033 -0.00065 -0.00099 1.89959 A10 1.97034 0.00004 0.00007 0.00207 0.00215 1.97248 A11 1.87642 0.00016 -0.00001 0.00232 0.00231 1.87873 A12 1.85883 0.00004 0.00027 0.00035 0.00061 1.85944 A13 1.93630 -0.00004 0.00003 -0.00118 -0.00116 1.93514 A14 1.91849 -0.00013 -0.00004 -0.00283 -0.00286 1.91563 A15 1.90057 -0.00006 -0.00033 -0.00065 -0.00099 1.89959 A16 1.99813 0.00003 -0.00006 -0.00065 -0.00071 1.99743 A17 2.16838 -0.00025 0.00018 -0.00131 -0.00113 2.16725 A18 2.11658 0.00022 -0.00012 0.00192 0.00180 2.11838 A19 1.91939 -0.00003 -0.00030 -0.00099 -0.00129 1.91810 A20 1.89815 0.00004 -0.00002 0.00044 0.00043 1.89858 A21 1.91179 -0.00012 0.00009 -0.00091 -0.00083 1.91097 A22 1.85860 0.00004 0.00009 0.00129 0.00138 1.85998 A23 1.94160 0.00008 0.00002 -0.00039 -0.00038 1.94122 A24 1.93333 -0.00001 0.00011 0.00063 0.00074 1.93407 A25 1.91179 -0.00012 0.00009 -0.00091 -0.00083 1.91097 A26 1.91939 -0.00003 -0.00030 -0.00099 -0.00129 1.91810 A27 1.89815 0.00004 -0.00002 0.00044 0.00043 1.89858 A28 1.94160 0.00008 0.00002 -0.00039 -0.00038 1.94122 A29 1.93333 -0.00001 0.00011 0.00063 0.00074 1.93407 A30 1.85860 0.00004 0.00009 0.00129 0.00138 1.85998 A31 1.96112 -0.00434 -0.00042 -0.01514 -0.01550 1.94562 A32 1.91536 -0.00005 0.00003 -0.00039 -0.00037 1.91500 A33 1.90486 0.00016 -0.00041 0.00048 0.00006 1.90492 A34 1.97847 -0.00050 -0.00020 -0.00215 -0.00234 1.97613 A35 1.96648 -0.00016 0.00006 -0.00018 -0.00012 1.96636 A36 1.82101 0.00053 0.00044 0.00035 0.00077 1.82178 A37 1.87763 0.00002 0.00014 0.00186 0.00200 1.87963 A38 1.91536 -0.00005 0.00003 -0.00039 -0.00037 1.91500 A39 1.90486 0.00016 -0.00041 0.00048 0.00006 1.90492 A40 1.97847 -0.00050 -0.00020 -0.00215 -0.00234 1.97613 A41 1.96648 -0.00016 0.00006 -0.00018 -0.00012 1.96636 A42 1.82101 0.00053 0.00044 0.00035 0.00077 1.82178 A43 1.87763 0.00002 0.00014 0.00186 0.00200 1.87963 A44 1.91081 0.00164 -0.00023 0.00725 0.00699 1.91780 A45 2.12784 -0.00245 0.00013 -0.01040 -0.01032 2.11752 A46 2.24445 0.00081 0.00009 0.00337 0.00341 2.24786 A47 1.91081 0.00164 -0.00023 0.00725 0.00699 1.91780 A48 2.12784 -0.00245 0.00013 -0.01040 -0.01032 2.11752 A49 2.24445 0.00081 0.00009 0.00337 0.00341 2.24786 D1 -3.12853 0.00010 0.00001 0.00138 0.00139 -3.12715 D2 1.01336 0.00001 -0.00007 -0.00011 -0.00017 1.01319 D3 -1.02156 -0.00002 0.00019 -0.00066 -0.00047 -1.02203 D4 0.02704 0.00010 0.00006 0.00377 0.00383 0.03088 D5 -2.11425 0.00002 -0.00002 0.00229 0.00227 -2.11197 D6 2.13402 -0.00001 0.00023 0.00174 0.00198 2.13600 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12713 0.00000 0.00005 0.00245 0.00250 -3.12464 D9 3.12713 0.00000 -0.00005 -0.00245 -0.00250 3.12464 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96051 0.00007 -0.00003 0.00014 0.00011 -0.96040 D12 -3.09946 0.00007 0.00009 0.00188 0.00197 -3.09750 D13 1.15470 0.00001 0.00015 0.00062 0.00078 1.15548 D14 -3.12267 -0.00005 -0.00012 -0.00325 -0.00338 -3.12605 D15 1.02157 -0.00006 -0.00001 -0.00151 -0.00152 1.02004 D16 -1.00746 -0.00012 0.00005 -0.00277 -0.00271 -1.01017 D17 1.04685 0.00018 0.00012 0.00143 0.00154 1.04839 D18 -1.09210 0.00017 0.00023 0.00317 0.00340 -1.08871 D19 -3.12113 0.00011 0.00030 0.00191 0.00221 -3.11892 D20 0.96966 -0.00004 -0.00011 0.00081 0.00070 0.97036 D21 -1.19314 0.00009 0.00007 0.00097 0.00104 -1.19210 D22 2.99778 0.00028 0.00032 -0.00033 -0.00002 2.99777 D23 3.10960 -0.00004 0.00012 0.00189 0.00201 3.11161 D24 0.94679 0.00008 0.00030 0.00206 0.00236 0.94915 D25 -1.14547 0.00027 0.00055 0.00075 0.00130 -1.14417 D26 -1.04906 -0.00022 -0.00008 -0.00175 -0.00183 -1.05089 D27 3.07132 -0.00009 0.00011 -0.00159 -0.00148 3.06984 D28 0.97906 0.00010 0.00036 -0.00289 -0.00254 0.97652 D29 3.12853 -0.00010 -0.00001 -0.00138 -0.00139 3.12715 D30 -0.02704 -0.00010 -0.00006 -0.00377 -0.00383 -0.03088 D31 -1.01336 -0.00001 0.00007 0.00011 0.00017 -1.01319 D32 2.11425 -0.00002 0.00002 -0.00229 -0.00227 2.11197 D33 1.02156 0.00002 -0.00019 0.00066 0.00047 1.02203 D34 -2.13402 0.00001 -0.00023 -0.00174 -0.00198 -2.13600 D35 3.09946 -0.00007 -0.00009 -0.00188 -0.00197 3.09750 D36 -1.15470 -0.00001 -0.00015 -0.00062 -0.00078 -1.15548 D37 0.96051 -0.00007 0.00003 -0.00014 -0.00011 0.96040 D38 -1.02157 0.00006 0.00001 0.00151 0.00152 -1.02004 D39 1.00746 0.00012 -0.00005 0.00277 0.00271 1.01017 D40 3.12267 0.00005 0.00012 0.00325 0.00338 3.12605 D41 1.09210 -0.00017 -0.00023 -0.00317 -0.00340 1.08871 D42 3.12113 -0.00011 -0.00030 -0.00191 -0.00221 3.11892 D43 -1.04685 -0.00018 -0.00012 -0.00143 -0.00154 -1.04839 D44 -0.96966 0.00004 0.00011 -0.00081 -0.00070 -0.97036 D45 1.19314 -0.00009 -0.00007 -0.00097 -0.00104 1.19210 D46 -2.99778 -0.00028 -0.00032 0.00033 0.00002 -2.99777 D47 -3.10960 0.00004 -0.00012 -0.00189 -0.00201 -3.11161 D48 -0.94679 -0.00008 -0.00030 -0.00206 -0.00236 -0.94915 D49 1.14547 -0.00027 -0.00055 -0.00075 -0.00130 1.14417 D50 1.04906 0.00022 0.00008 0.00175 0.00183 1.05089 D51 -3.07132 0.00009 -0.00011 0.00159 0.00148 -3.06984 D52 -0.97906 -0.00010 -0.00036 0.00289 0.00254 -0.97652 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12567 -0.00006 -0.00030 -0.00212 -0.00243 2.12325 D55 -2.09382 0.00003 -0.00011 -0.00036 -0.00046 -2.09428 D56 -2.12567 0.00006 0.00030 0.00212 0.00243 -2.12325 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06369 0.00009 0.00020 0.00177 0.00196 2.06565 D59 2.09382 -0.00003 0.00011 0.00036 0.00046 2.09428 D60 -2.06369 -0.00009 -0.00020 -0.00177 -0.00196 -2.06565 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00536 0.00015 -0.00038 0.01031 0.00987 0.00450 D63 -3.13419 -0.00003 0.00023 -0.00687 -0.00659 -3.14077 D64 0.00536 -0.00015 0.00038 -0.01031 -0.00987 -0.00450 D65 3.13419 0.00003 -0.00023 0.00687 0.00659 3.14077 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12638 0.00006 -0.00047 0.00021 -0.00026 2.12612 D68 -2.12527 0.00032 -0.00002 0.00255 0.00252 -2.12275 D69 -2.12638 -0.00006 0.00047 -0.00021 0.00026 -2.12612 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03154 0.00025 0.00045 0.00233 0.00278 2.03432 D72 2.12527 -0.00032 0.00002 -0.00255 -0.00252 2.12275 D73 -2.03154 -0.00025 -0.00045 -0.00233 -0.00278 -2.03432 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.07997 0.00008 -0.00002 0.00448 0.00449 2.08446 D76 -1.04775 -0.00009 0.00065 -0.01405 -0.01342 -1.06117 D77 -0.00308 0.00008 -0.00022 0.00589 0.00570 0.00262 D78 -3.13080 -0.00009 0.00045 -0.01265 -0.01221 3.14017 D79 -2.09550 -0.00002 -0.00057 0.00503 0.00448 -2.09102 D80 1.05996 -0.00018 0.00009 -0.01350 -0.01343 1.04653 D81 -2.07997 -0.00008 0.00002 -0.00448 -0.00449 -2.08446 D82 1.04775 0.00009 -0.00065 0.01405 0.01342 1.06117 D83 0.00308 -0.00008 0.00022 -0.00589 -0.00570 -0.00262 D84 3.13080 0.00009 -0.00045 0.01265 0.01221 -3.14017 D85 2.09550 0.00002 0.00057 -0.00503 -0.00448 2.09102 D86 -1.05996 0.00018 -0.00009 0.01350 0.01343 -1.04653 Item Value Threshold Converged? Maximum Force 0.004340 0.000015 NO RMS Force 0.000795 0.000010 NO Maximum Displacement 0.014477 0.000060 NO RMS Displacement 0.002462 0.000040 NO Predicted change in Energy=-1.647250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331772 0.669498 -0.694807 2 6 0 1.115464 1.296859 -0.042502 3 6 0 1.115463 -1.296859 -0.042502 4 6 0 2.331772 -0.669499 -0.694807 5 1 0 3.131359 1.280050 -1.106324 6 1 0 3.131359 -1.280051 -1.106324 7 1 0 1.132582 -2.389532 -0.068174 8 1 0 1.132582 2.389532 -0.068174 9 6 0 1.045656 -0.777987 1.421870 10 1 0 0.150918 -1.174977 1.916278 11 1 0 1.906319 -1.166881 1.974892 12 6 0 1.045657 0.777987 1.421870 13 1 0 0.150919 1.174977 1.916278 14 1 0 1.906319 1.166880 1.974892 15 8 0 -2.155862 0.000000 0.172412 16 6 0 -0.128911 -0.770179 -0.823661 17 6 0 -0.128911 0.770179 -0.823661 18 1 0 -0.123606 -1.192056 -1.833956 19 1 0 -0.123606 1.192056 -1.833956 20 6 0 -1.452662 1.148619 -0.170660 21 8 0 -1.897363 2.239653 0.047230 22 6 0 -1.452662 -1.148619 -0.170660 23 8 0 -1.897363 -2.239653 0.047230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516077 0.000000 3 C 2.402389 2.593718 0.000000 4 C 1.338997 2.402389 1.516077 0.000000 5 H 1.086949 2.279437 3.440351 2.146958 0.000000 6 H 2.146958 3.440351 2.279437 1.086949 2.560101 7 H 3.344906 3.686520 1.093109 2.188433 4.305659 8 H 2.188433 1.093109 3.686520 3.344906 2.510739 9 C 2.868733 2.540521 1.555149 2.479150 3.870069 10 H 3.869881 3.298051 2.186784 3.439389 4.903703 11 H 3.268118 3.281059 2.170766 2.748762 4.120932 12 C 2.479150 1.555149 2.540521 2.868733 3.315718 13 H 3.439389 2.186784 3.298051 3.869881 4.246197 14 H 2.748762 2.170766 3.281059 3.268118 3.317743 15 O 4.619433 3.525564 3.525564 4.619433 5.588238 16 C 2.853811 2.536005 1.560791 2.466111 3.861697 17 C 2.466111 1.560791 2.536005 2.853811 3.311983 18 H 3.285107 3.307460 2.180730 2.756738 4.151573 19 H 2.756738 2.180730 3.307460 3.285107 3.336464 20 C 3.850485 2.575591 3.548529 4.231102 4.680384 21 O 4.571826 3.158170 4.646729 5.186460 5.247816 22 C 4.231102 3.548529 2.575591 3.850485 5.271352 23 O 5.186460 4.646729 3.158170 4.571826 6.245562 6 7 8 9 10 6 H 0.000000 7 H 2.510739 0.000000 8 H 4.305659 4.779064 0.000000 9 C 3.315718 2.196557 3.501566 0.000000 10 H 4.246197 2.525244 4.196122 1.096630 0.000000 11 H 3.317743 2.503530 4.173830 1.094446 1.756398 12 C 3.870069 3.501566 2.196557 1.555974 2.204328 13 H 4.903703 4.196122 2.525244 2.204328 2.349954 14 H 4.120932 4.173830 2.503530 2.197517 2.927313 15 O 5.588238 4.072053 4.072053 3.523653 3.121358 16 C 3.311983 2.187334 3.485097 2.534182 2.783781 17 C 3.861697 3.485097 2.187334 2.969653 3.371825 18 H 3.336464 2.475873 4.186140 3.484111 3.760307 19 H 4.151573 4.186140 2.475873 3.981036 4.443249 20 C 5.271352 4.383207 2.869470 3.534057 3.510823 21 O 6.245562 5.533827 3.035844 4.433638 4.398692 22 C 4.680384 2.869470 4.383207 2.985819 2.632010 23 O 5.247816 3.035844 5.533827 3.561947 2.970242 11 12 13 14 15 11 H 0.000000 12 C 2.197517 0.000000 13 H 2.927313 1.096630 0.000000 14 H 2.333761 1.094446 1.756398 0.000000 15 O 4.594764 3.523653 3.121358 4.594764 0.000000 16 C 3.483021 2.969653 3.371825 3.965635 2.386183 17 C 3.965635 2.534182 2.783781 3.483021 2.386183 18 H 4.316081 3.981036 4.443249 4.918587 3.094604 19 H 4.918587 3.484111 3.760307 4.316081 3.094604 20 C 4.609521 2.985819 2.632010 3.985785 1.389789 21 O 5.457870 3.561947 2.970242 4.397126 2.257994 22 C 3.985785 3.534057 3.510823 4.609521 1.389789 23 O 4.397126 4.433638 4.398692 5.457870 2.257994 16 17 18 19 20 16 C 0.000000 17 C 1.540358 0.000000 18 H 1.094853 2.207054 0.000000 19 H 2.207054 1.094853 2.384111 0.000000 20 C 2.420850 1.523793 3.164128 2.129514 0.000000 21 O 3.597910 2.458704 4.296708 2.789719 1.198160 22 C 1.523793 2.420850 2.129514 3.164128 2.297239 23 O 2.458704 3.597910 2.789719 4.296708 3.424270 21 22 23 21 O 0.000000 22 C 3.424270 0.000000 23 O 4.479305 1.198160 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685741 2.337943 -0.669499 2 6 0 0.039179 1.118573 -1.296859 3 6 0 0.039179 1.118573 1.296859 4 6 0 0.685741 2.337943 0.669499 5 1 0 1.093483 3.139462 -1.280051 6 1 0 1.093483 3.139462 1.280051 7 1 0 0.064769 1.135812 2.389532 8 1 0 0.064769 1.135812 -2.389532 9 6 0 -1.424848 1.041862 0.777987 10 1 0 -1.915033 0.144803 1.174977 11 1 0 -1.981922 1.899908 1.166881 12 6 0 -1.424848 1.041862 -0.777987 13 1 0 -1.915033 0.144803 -1.174977 14 1 0 -1.981922 1.899908 -1.166881 15 8 0 -0.160310 -2.153730 0.000000 16 6 0 0.826196 -0.122105 0.770179 17 6 0 0.826196 -0.122105 -0.770179 18 1 0 1.836454 -0.112036 1.192056 19 1 0 1.836454 -0.112036 -1.192056 20 6 0 0.179443 -1.448920 -1.148619 21 8 0 -0.036347 -1.894644 -2.239653 22 6 0 0.179443 -1.448920 1.148619 23 8 0 -0.036347 -1.894644 2.239653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718083 0.9054391 0.6727478 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.2498805365 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.31D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755737605 A.U. after 11 cycles NFock= 11 Conv=0.62D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000194651 0.000102236 0.000121760 2 6 0.000805334 0.000366693 -0.000085839 3 6 0.000805334 -0.000366693 -0.000085839 4 6 -0.000194651 -0.000102236 0.000121760 5 1 -0.000157723 -0.000241568 0.000066380 6 1 -0.000157723 0.000241568 0.000066380 7 1 -0.000118681 0.000231081 0.000016298 8 1 -0.000118681 -0.000231081 0.000016298 9 6 -0.000104578 0.000164588 0.000272420 10 1 0.000260763 0.000005354 -0.000126022 11 1 -0.000229108 0.000024995 -0.000188012 12 6 -0.000104578 -0.000164588 0.000272420 13 1 0.000260763 -0.000005354 -0.000126022 14 1 -0.000229108 -0.000024995 -0.000188012 15 8 -0.000782060 0.000000000 0.001489844 16 6 -0.001071678 0.000247757 0.000655511 17 6 -0.001071678 -0.000247757 0.000655511 18 1 -0.000121891 -0.000055250 0.000388037 19 1 -0.000121891 0.000055250 0.000388037 20 6 0.000689632 0.002218661 -0.002258443 21 8 0.000633611 -0.000610176 0.000392989 22 6 0.000689632 -0.002218661 -0.002258443 23 8 0.000633611 0.000610176 0.000392989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258443 RMS 0.000679814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440489 RMS 0.000281943 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.65D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 6.8386D-01 1.5811D-01 Trust test= 9.78D-01 RLast= 5.27D-02 DXMaxT set to 4.07D-01 ITU= 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00944 0.01057 0.01220 Eigenvalues --- 0.01531 0.01714 0.01933 0.01962 0.02814 Eigenvalues --- 0.03080 0.03509 0.04138 0.04358 0.04404 Eigenvalues --- 0.04904 0.05005 0.05144 0.05148 0.05474 Eigenvalues --- 0.05692 0.06430 0.07556 0.07749 0.07758 Eigenvalues --- 0.07859 0.08287 0.08722 0.09304 0.10544 Eigenvalues --- 0.12072 0.15798 0.15892 0.16008 0.19107 Eigenvalues --- 0.21263 0.22511 0.23920 0.24605 0.25000 Eigenvalues --- 0.25480 0.26053 0.27855 0.27955 0.27968 Eigenvalues --- 0.29502 0.29595 0.31312 0.35356 0.35413 Eigenvalues --- 0.35619 0.35632 0.35649 0.35755 0.35791 Eigenvalues --- 0.36242 0.36568 0.37205 0.40730 0.51508 Eigenvalues --- 0.55823 1.18509 1.20131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.36521806D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97832 0.02168 Iteration 1 RMS(Cart)= 0.00687451 RMS(Int)= 0.00012719 Iteration 2 RMS(Cart)= 0.00009596 RMS(Int)= 0.00006989 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006989 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86497 -0.00042 0.00009 -0.00341 -0.00332 2.86165 R2 2.53034 -0.00026 0.00000 -0.00004 -0.00004 2.53030 R3 2.05404 -0.00028 0.00000 -0.00041 -0.00041 2.05363 R4 2.06568 -0.00023 -0.00002 0.00000 -0.00002 2.06566 R5 2.93881 0.00000 -0.00003 0.00087 0.00084 2.93965 R6 2.94947 0.00030 -0.00004 0.00235 0.00231 2.95178 R7 2.86497 -0.00042 0.00009 -0.00341 -0.00332 2.86165 R8 2.06568 -0.00023 -0.00002 0.00000 -0.00002 2.06566 R9 2.93881 0.00000 -0.00003 0.00087 0.00084 2.93965 R10 2.94947 0.00030 -0.00004 0.00235 0.00231 2.95178 R11 2.05404 -0.00028 0.00000 -0.00041 -0.00041 2.05363 R12 2.07233 -0.00027 -0.00002 -0.00003 -0.00005 2.07228 R13 2.06820 -0.00028 -0.00002 -0.00007 -0.00009 2.06811 R14 2.94036 -0.00009 0.00008 -0.00218 -0.00210 2.93827 R15 2.07233 -0.00027 -0.00002 -0.00003 -0.00005 2.07228 R16 2.06820 -0.00028 -0.00002 -0.00007 -0.00009 2.06811 R17 2.62632 0.00144 -0.00023 0.00918 0.00896 2.63528 R18 2.62632 0.00144 -0.00023 0.00918 0.00896 2.63528 R19 2.91085 0.00029 0.00014 -0.00317 -0.00303 2.90783 R20 2.06897 -0.00034 -0.00002 -0.00014 -0.00016 2.06881 R21 2.87955 -0.00121 0.00012 -0.00654 -0.00643 2.87313 R22 2.06897 -0.00034 -0.00002 -0.00014 -0.00016 2.06881 R23 2.87955 -0.00121 0.00012 -0.00654 -0.00643 2.87313 R24 2.26420 -0.00072 -0.00008 0.00175 0.00167 2.26586 R25 2.26420 -0.00072 -0.00008 0.00175 0.00167 2.26586 A1 1.99743 0.00010 0.00002 0.00001 0.00003 1.99745 A2 2.11838 0.00006 -0.00004 0.00137 0.00133 2.11971 A3 2.16725 -0.00016 0.00002 -0.00139 -0.00137 2.16588 A4 1.97248 0.00004 -0.00005 0.00216 0.00211 1.97459 A5 1.87873 -0.00005 -0.00005 0.00120 0.00115 1.87988 A6 1.85944 0.00007 -0.00001 0.00029 0.00029 1.85973 A7 1.93514 0.00005 0.00003 -0.00053 -0.00050 1.93463 A8 1.91563 -0.00009 0.00006 -0.00205 -0.00198 1.91365 A9 1.89959 -0.00002 0.00002 -0.00110 -0.00109 1.89850 A10 1.97248 0.00004 -0.00005 0.00216 0.00211 1.97459 A11 1.87873 -0.00005 -0.00005 0.00120 0.00115 1.87988 A12 1.85944 0.00007 -0.00001 0.00029 0.00029 1.85973 A13 1.93514 0.00005 0.00003 -0.00053 -0.00050 1.93463 A14 1.91563 -0.00009 0.00006 -0.00205 -0.00198 1.91365 A15 1.89959 -0.00002 0.00002 -0.00110 -0.00109 1.89850 A16 1.99743 0.00010 0.00002 0.00001 0.00003 1.99745 A17 2.16725 -0.00016 0.00002 -0.00139 -0.00137 2.16588 A18 2.11838 0.00006 -0.00004 0.00137 0.00133 2.11971 A19 1.91810 -0.00003 0.00003 -0.00094 -0.00091 1.91720 A20 1.89858 -0.00006 -0.00001 -0.00067 -0.00068 1.89790 A21 1.91097 0.00000 0.00002 -0.00022 -0.00020 1.91077 A22 1.85998 -0.00002 -0.00003 0.00032 0.00029 1.86027 A23 1.94122 0.00011 0.00001 0.00071 0.00072 1.94194 A24 1.93407 -0.00001 -0.00002 0.00077 0.00075 1.93482 A25 1.91097 0.00000 0.00002 -0.00022 -0.00020 1.91077 A26 1.91810 -0.00003 0.00003 -0.00094 -0.00091 1.91720 A27 1.89858 -0.00006 -0.00001 -0.00067 -0.00068 1.89790 A28 1.94122 0.00011 0.00001 0.00071 0.00072 1.94194 A29 1.93407 -0.00001 -0.00002 0.00077 0.00075 1.93482 A30 1.85998 -0.00002 -0.00003 0.00032 0.00029 1.86027 A31 1.94562 -0.00020 0.00034 -0.00760 -0.00716 1.93846 A32 1.91500 -0.00011 0.00001 -0.00022 -0.00021 1.91478 A33 1.90492 0.00006 0.00000 -0.00082 -0.00081 1.90411 A34 1.97613 -0.00021 0.00005 -0.00149 -0.00146 1.97467 A35 1.96636 0.00002 0.00000 0.00176 0.00175 1.96810 A36 1.82178 0.00043 -0.00002 0.00186 0.00186 1.82364 A37 1.87963 -0.00019 -0.00004 -0.00097 -0.00103 1.87861 A38 1.91500 -0.00011 0.00001 -0.00022 -0.00021 1.91478 A39 1.90492 0.00006 0.00000 -0.00082 -0.00081 1.90411 A40 1.97613 -0.00021 0.00005 -0.00149 -0.00146 1.97467 A41 1.96636 0.00002 0.00000 0.00176 0.00175 1.96810 A42 1.82178 0.00043 -0.00002 0.00186 0.00186 1.82364 A43 1.87963 -0.00019 -0.00004 -0.00097 -0.00103 1.87861 A44 1.91780 -0.00033 -0.00015 0.00201 0.00158 1.91937 A45 2.11752 0.00029 0.00022 -0.00397 -0.00413 2.11339 A46 2.24786 0.00004 -0.00007 0.00213 0.00168 2.24954 A47 1.91780 -0.00033 -0.00015 0.00201 0.00158 1.91937 A48 2.11752 0.00029 0.00022 -0.00397 -0.00413 2.11339 A49 2.24786 0.00004 -0.00007 0.00213 0.00168 2.24954 D1 -3.12715 0.00002 -0.00003 0.00099 0.00096 -3.12619 D2 1.01319 -0.00003 0.00000 -0.00060 -0.00060 1.01259 D3 -1.02203 -0.00002 0.00001 -0.00006 -0.00005 -1.02207 D4 0.03088 0.00002 -0.00008 0.00188 0.00179 0.03267 D5 -2.11197 -0.00003 -0.00005 0.00028 0.00023 -2.11174 D6 2.13600 -0.00002 -0.00004 0.00083 0.00079 2.13678 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12464 0.00000 -0.00005 0.00089 0.00083 -3.12381 D9 3.12464 0.00000 0.00005 -0.00089 -0.00083 3.12381 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96040 0.00009 0.00000 0.00066 0.00065 -0.95974 D12 -3.09750 -0.00003 -0.00004 0.00052 0.00048 -3.09701 D13 1.15548 0.00005 -0.00002 0.00105 0.00103 1.15650 D14 -3.12605 0.00005 0.00007 -0.00251 -0.00243 -3.12848 D15 1.02004 -0.00007 0.00003 -0.00264 -0.00261 1.01743 D16 -1.01017 0.00000 0.00006 -0.00212 -0.00206 -1.01223 D17 1.04839 0.00014 -0.00003 0.00107 0.00104 1.04943 D18 -1.08871 0.00002 -0.00007 0.00093 0.00086 -1.08785 D19 -3.11892 0.00010 -0.00005 0.00146 0.00141 -3.11751 D20 0.97036 -0.00011 -0.00002 -0.00007 -0.00009 0.97027 D21 -1.19210 -0.00010 -0.00002 -0.00157 -0.00159 -1.19369 D22 2.99777 0.00024 0.00000 0.00119 0.00121 2.99898 D23 3.11161 -0.00006 -0.00004 0.00154 0.00149 3.11310 D24 0.94915 -0.00006 -0.00005 0.00004 -0.00001 0.94914 D25 -1.14417 0.00028 -0.00003 0.00280 0.00279 -1.14139 D26 -1.05089 -0.00007 0.00004 -0.00107 -0.00103 -1.05192 D27 3.06984 -0.00007 0.00003 -0.00257 -0.00254 3.06730 D28 0.97652 0.00027 0.00006 0.00019 0.00026 0.97678 D29 3.12715 -0.00002 0.00003 -0.00099 -0.00096 3.12619 D30 -0.03088 -0.00002 0.00008 -0.00188 -0.00179 -0.03267 D31 -1.01319 0.00003 0.00000 0.00060 0.00060 -1.01259 D32 2.11197 0.00003 0.00005 -0.00028 -0.00023 2.11174 D33 1.02203 0.00002 -0.00001 0.00006 0.00005 1.02207 D34 -2.13600 0.00002 0.00004 -0.00083 -0.00079 -2.13678 D35 3.09750 0.00003 0.00004 -0.00052 -0.00048 3.09701 D36 -1.15548 -0.00005 0.00002 -0.00105 -0.00103 -1.15650 D37 0.96040 -0.00009 0.00000 -0.00066 -0.00065 0.95974 D38 -1.02004 0.00007 -0.00003 0.00264 0.00261 -1.01743 D39 1.01017 0.00000 -0.00006 0.00212 0.00206 1.01223 D40 3.12605 -0.00005 -0.00007 0.00251 0.00243 3.12848 D41 1.08871 -0.00002 0.00007 -0.00093 -0.00086 1.08785 D42 3.11892 -0.00010 0.00005 -0.00146 -0.00141 3.11751 D43 -1.04839 -0.00014 0.00003 -0.00107 -0.00104 -1.04943 D44 -0.97036 0.00011 0.00002 0.00007 0.00009 -0.97027 D45 1.19210 0.00010 0.00002 0.00157 0.00159 1.19369 D46 -2.99777 -0.00024 0.00000 -0.00119 -0.00121 -2.99898 D47 -3.11161 0.00006 0.00004 -0.00154 -0.00149 -3.11310 D48 -0.94915 0.00006 0.00005 -0.00004 0.00001 -0.94914 D49 1.14417 -0.00028 0.00003 -0.00280 -0.00279 1.14139 D50 1.05089 0.00007 -0.00004 0.00107 0.00103 1.05192 D51 -3.06984 0.00007 -0.00003 0.00257 0.00254 -3.06730 D52 -0.97652 -0.00027 -0.00006 -0.00019 -0.00026 -0.97678 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12325 0.00003 0.00005 -0.00086 -0.00081 2.12244 D55 -2.09428 0.00007 0.00001 0.00049 0.00050 -2.09378 D56 -2.12325 -0.00003 -0.00005 0.00086 0.00081 -2.12244 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06565 0.00004 -0.00004 0.00135 0.00131 2.06696 D59 2.09428 -0.00007 -0.00001 -0.00049 -0.00050 2.09378 D60 -2.06565 -0.00004 0.00004 -0.00135 -0.00131 -2.06696 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00450 -0.00036 -0.00021 -0.02745 -0.02757 -0.02307 D63 -3.14077 0.00016 0.00014 0.01731 0.01740 -3.12337 D64 -0.00450 0.00036 0.00021 0.02745 0.02757 0.02307 D65 3.14077 -0.00016 -0.00014 -0.01731 -0.01740 3.12337 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12612 0.00001 0.00001 -0.00001 0.00000 2.12612 D68 -2.12275 0.00005 -0.00005 0.00081 0.00076 -2.12199 D69 -2.12612 -0.00001 -0.00001 0.00001 0.00000 -2.12612 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03432 0.00004 -0.00006 0.00082 0.00076 2.03507 D72 2.12275 -0.00005 0.00005 -0.00081 -0.00076 2.12199 D73 -2.03432 -0.00004 0.00006 -0.00082 -0.00076 -2.03507 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.08446 -0.00017 -0.00010 -0.01582 -0.01595 2.06850 D76 -1.06117 0.00040 0.00029 0.03321 0.03351 -1.02766 D77 0.00262 -0.00021 -0.00012 -0.01594 -0.01610 -0.01348 D78 3.14017 0.00036 0.00026 0.03310 0.03337 -3.10965 D79 -2.09102 -0.00036 -0.00010 -0.01845 -0.01858 -2.10960 D80 1.04653 0.00021 0.00029 0.03058 0.03088 1.07741 D81 -2.08446 0.00017 0.00010 0.01582 0.01595 -2.06850 D82 1.06117 -0.00040 -0.00029 -0.03321 -0.03351 1.02766 D83 -0.00262 0.00021 0.00012 0.01594 0.01610 0.01348 D84 -3.14017 -0.00036 -0.00026 -0.03310 -0.03337 3.10965 D85 2.09102 0.00036 0.00010 0.01845 0.01858 2.10960 D86 -1.04653 -0.00021 -0.00029 -0.03058 -0.03088 -1.07741 Item Value Threshold Converged? Maximum Force 0.001440 0.000015 NO RMS Force 0.000282 0.000010 NO Maximum Displacement 0.037117 0.000060 NO RMS Displacement 0.006891 0.000040 NO Predicted change in Energy=-8.192846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331040 0.669488 -0.694101 2 6 0 1.114933 1.296158 -0.044848 3 6 0 1.114933 -1.296158 -0.044848 4 6 0 2.331040 -0.669488 -0.694101 5 1 0 3.132322 1.278689 -1.103746 6 1 0 3.132321 -1.278689 -1.103746 7 1 0 1.129636 -2.388862 -0.070251 8 1 0 1.129636 2.388861 -0.070251 9 6 0 1.040365 -0.777433 1.419817 10 1 0 0.143910 -1.175146 1.910459 11 1 0 1.899231 -1.167077 1.975006 12 6 0 1.040365 0.777432 1.419817 13 1 0 0.143910 1.175146 1.910459 14 1 0 1.899232 1.167077 1.975006 15 8 0 -2.150078 0.000000 0.185599 16 6 0 -0.129220 -0.769378 -0.828732 17 6 0 -0.129220 0.769378 -0.828732 18 1 0 -0.122253 -1.192986 -1.838202 19 1 0 -0.122253 1.192986 -1.838202 20 6 0 -1.449965 1.149718 -0.178680 21 8 0 -1.881364 2.241186 0.066871 22 6 0 -1.449965 -1.149718 -0.178680 23 8 0 -1.881364 -2.241186 0.066871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514319 0.000000 3 C 2.400877 2.592316 0.000000 4 C 1.338976 2.400877 1.514319 0.000000 5 H 1.086732 2.278471 3.438162 2.145985 0.000000 6 H 2.145985 3.438162 2.278471 1.086732 2.557378 7 H 3.344557 3.685136 1.093098 2.188334 4.304624 8 H 2.188334 1.093098 3.685136 3.344557 2.512239 9 C 2.868462 2.539799 1.555596 2.479142 3.869404 10 H 3.869102 3.297492 2.186493 3.438454 4.902789 11 H 3.268572 3.280619 2.170621 2.749216 4.120800 12 C 2.479142 1.555596 2.539799 2.868462 3.316008 13 H 3.438454 2.186493 3.297492 3.869102 4.245792 14 H 2.749216 2.170621 3.280619 3.268572 3.318385 15 O 4.615464 3.520430 3.520430 4.615464 5.585803 16 C 2.853303 2.535514 1.562014 2.465965 3.861070 17 C 2.465965 1.562014 2.535514 2.853303 3.312504 18 H 3.285791 3.307958 2.181145 2.757112 4.152211 19 H 2.757112 2.181145 3.307958 3.285791 3.337518 20 C 3.846073 2.572558 3.546677 4.227430 4.676508 21 O 4.560007 3.143780 4.637141 5.176432 5.237727 22 C 4.227430 3.546677 2.572558 3.846073 5.267851 23 O 5.176432 4.637141 3.143780 4.560007 6.236739 6 7 8 9 10 6 H 0.000000 7 H 2.512239 0.000000 8 H 4.304624 4.777723 0.000000 9 C 3.316008 2.196583 3.500527 0.000000 10 H 4.245792 2.523484 4.194880 1.096603 0.000000 11 H 3.318385 2.503619 4.173734 1.094399 1.756527 12 C 3.869404 3.500527 2.196583 1.554865 2.203843 13 H 4.902789 4.194880 2.523484 2.203843 2.350293 14 H 4.120800 4.173734 2.503619 2.197044 2.927684 15 O 5.585803 4.065543 4.065543 3.508080 3.101369 16 C 3.312504 2.186947 3.483460 2.534555 2.782520 17 C 3.861070 3.483460 2.186947 2.969264 3.370303 18 H 3.337518 2.474469 4.185990 3.484114 3.758140 19 H 4.152211 4.185990 2.474469 3.981070 4.441998 20 C 5.267851 4.380370 2.863839 3.531408 3.508551 21 O 6.236739 5.524696 3.017736 4.413504 4.378570 22 C 4.676508 2.863839 4.380370 2.982538 2.627848 23 O 5.237727 3.017736 5.524696 3.536883 2.938876 11 12 13 14 15 11 H 0.000000 12 C 2.197044 0.000000 13 H 2.927684 1.096603 0.000000 14 H 2.334154 1.094399 1.756527 0.000000 15 O 4.578314 3.508080 3.101369 4.578314 0.000000 16 C 3.483350 2.969264 3.370303 3.965530 2.388447 17 C 3.965530 2.534555 2.782520 3.483350 2.388447 18 H 4.315973 3.981070 4.441998 4.919030 3.103395 19 H 4.919030 3.484114 3.758140 4.315973 3.103395 20 C 4.606845 2.982538 2.627848 3.981932 1.394528 21 O 5.436004 3.536883 2.938876 4.368935 2.260358 22 C 3.981932 3.531408 3.508551 4.606845 1.394528 23 O 4.368935 4.413504 4.378570 5.436004 2.260358 16 17 18 19 20 16 C 0.000000 17 C 1.538756 0.000000 18 H 1.094770 2.206796 0.000000 19 H 2.206796 1.094770 2.385972 0.000000 20 C 2.418650 1.520393 3.163083 2.125724 0.000000 21 O 3.596611 2.457302 4.303175 2.796873 1.199043 22 C 1.520393 2.418650 2.125724 3.163083 2.299436 23 O 2.457302 3.596611 2.796873 4.303175 3.427044 21 22 23 21 O 0.000000 22 C 3.427044 0.000000 23 O 4.482372 1.199043 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676269 2.338029 -0.669488 2 6 0 0.038452 1.115884 -1.296158 3 6 0 0.038452 1.115884 1.296158 4 6 0 0.676269 2.338029 0.669488 5 1 0 1.078378 3.143118 -1.278689 6 1 0 1.078378 3.143118 1.278689 7 1 0 0.063716 1.130825 2.388861 8 1 0 0.063716 1.130825 -2.388861 9 6 0 -1.425448 1.027579 0.777432 10 1 0 -1.907658 0.126561 1.175146 11 1 0 -1.988670 1.881199 1.167077 12 6 0 -1.425448 1.027579 -0.777432 13 1 0 -1.907658 0.126561 -1.175146 14 1 0 -1.988670 1.881199 -1.167077 15 8 0 -0.161353 -2.151145 0.000000 16 6 0 0.833975 -0.120860 0.769378 17 6 0 0.833975 -0.120860 -0.769378 18 1 0 1.843334 -0.104423 1.192986 19 1 0 1.843334 -0.104423 -1.192986 20 6 0 0.196342 -1.447645 -1.149718 21 8 0 -0.045152 -1.881329 -2.241186 22 6 0 0.196342 -1.447645 1.149718 23 8 0 -0.045152 -1.881329 2.241186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705884 0.9097552 0.6751490 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7357400721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001395 Ang= -0.16 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755656816 A.U. after 13 cycles NFock= 13 Conv=0.55D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000214741 -0.000159550 -0.000087420 2 6 -0.000301740 0.000878716 0.000428632 3 6 -0.000301740 -0.000878716 0.000428632 4 6 0.000214741 0.000159550 -0.000087420 5 1 -0.000125883 -0.000048468 0.000016284 6 1 -0.000125883 0.000048468 0.000016284 7 1 0.000021245 0.000259434 -0.000001860 8 1 0.000021245 -0.000259434 -0.000001860 9 6 -0.000090632 -0.000297312 0.000181844 10 1 0.000378776 0.000063228 -0.000120758 11 1 -0.000190881 0.000037199 -0.000159836 12 6 -0.000090632 0.000297312 0.000181844 13 1 0.000378776 -0.000063228 -0.000120758 14 1 -0.000190881 -0.000037199 -0.000159836 15 8 0.001652339 0.000000000 -0.003374660 16 6 -0.000998154 -0.000335505 -0.001583322 17 6 -0.000998154 0.000335505 -0.001583322 18 1 0.000334680 0.000143354 0.000109959 19 1 0.000334680 -0.000143354 0.000109959 20 6 -0.000624783 0.002096696 0.005026888 21 8 0.000556461 -0.001809311 -0.002123083 22 6 -0.000624783 -0.002096696 0.005026888 23 8 0.000556461 0.001809311 -0.002123083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005026888 RMS 0.001210270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282189 RMS 0.000410016 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 8.08D-05 DEPred=-8.19D-05 R=-9.86D-01 Trust test=-9.86D-01 RLast= 1.04D-01 DXMaxT set to 2.03D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00945 0.01216 0.01327 Eigenvalues --- 0.01714 0.01932 0.01960 0.02800 0.03084 Eigenvalues --- 0.03256 0.03508 0.04140 0.04402 0.04405 Eigenvalues --- 0.04903 0.04993 0.05138 0.05139 0.05448 Eigenvalues --- 0.05688 0.06394 0.07564 0.07677 0.07760 Eigenvalues --- 0.07866 0.08346 0.08729 0.09335 0.10547 Eigenvalues --- 0.12088 0.14970 0.15788 0.16009 0.16831 Eigenvalues --- 0.19102 0.22524 0.23911 0.24601 0.24973 Eigenvalues --- 0.25426 0.26051 0.27870 0.27956 0.28449 Eigenvalues --- 0.29499 0.29599 0.32044 0.35111 0.35356 Eigenvalues --- 0.35478 0.35619 0.35637 0.35649 0.35780 Eigenvalues --- 0.35791 0.36568 0.36589 0.38159 0.51495 Eigenvalues --- 0.55390 1.11738 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.61521645D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33605 0.69251 -0.02856 Iteration 1 RMS(Cart)= 0.00498269 RMS(Int)= 0.00005612 Iteration 2 RMS(Cart)= 0.00004921 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 ClnCor: largest displacement from symmetrization is 5.33D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 0.00021 0.00208 -0.00102 0.00107 2.86272 R2 2.53030 0.00004 0.00002 -0.00014 -0.00012 2.53018 R3 2.05363 -0.00013 0.00028 -0.00060 -0.00032 2.05331 R4 2.06566 -0.00026 0.00004 -0.00059 -0.00056 2.06510 R5 2.93965 -0.00001 -0.00052 0.00006 -0.00047 2.93919 R6 2.95178 0.00009 -0.00148 0.00112 -0.00036 2.95142 R7 2.86165 0.00021 0.00208 -0.00102 0.00107 2.86272 R8 2.06566 -0.00026 0.00004 -0.00059 -0.00056 2.06510 R9 2.93965 -0.00001 -0.00052 0.00006 -0.00047 2.93919 R10 2.95178 0.00009 -0.00148 0.00112 -0.00036 2.95142 R11 2.05363 -0.00013 0.00028 -0.00060 -0.00032 2.05331 R12 2.07228 -0.00039 0.00006 -0.00078 -0.00072 2.07156 R13 2.06811 -0.00024 0.00008 -0.00068 -0.00059 2.06752 R14 2.93827 0.00047 0.00129 -0.00019 0.00109 2.93936 R15 2.07228 -0.00039 0.00006 -0.00078 -0.00072 2.07156 R16 2.06811 -0.00024 0.00008 -0.00068 -0.00059 2.06752 R17 2.63528 -0.00080 -0.00564 0.00274 -0.00290 2.63238 R18 2.63528 -0.00080 -0.00564 0.00274 -0.00290 2.63238 R19 2.90783 0.00051 0.00182 0.00019 0.00201 2.90983 R20 2.06881 -0.00015 0.00013 -0.00070 -0.00056 2.06825 R21 2.87313 -0.00008 0.00411 -0.00346 0.00066 2.87378 R22 2.06881 -0.00015 0.00013 -0.00070 -0.00056 2.06825 R23 2.87313 -0.00008 0.00411 -0.00346 0.00066 2.87378 R24 2.26586 -0.00228 -0.00100 -0.00068 -0.00169 2.26417 R25 2.26586 -0.00228 -0.00100 -0.00068 -0.00169 2.26417 A1 1.99745 0.00009 -0.00004 0.00049 0.00046 1.99791 A2 2.11971 -0.00007 -0.00083 0.00029 -0.00054 2.11917 A3 2.16588 -0.00002 0.00087 -0.00078 0.00010 2.16598 A4 1.97459 0.00005 -0.00134 0.00108 -0.00026 1.97434 A5 1.87988 -0.00012 -0.00069 -0.00023 -0.00092 1.87896 A6 1.85973 -0.00013 -0.00017 -0.00057 -0.00074 1.85899 A7 1.93463 0.00007 0.00030 0.00022 0.00052 1.93515 A8 1.91365 0.00003 0.00124 -0.00038 0.00085 1.91450 A9 1.89850 0.00009 0.00069 -0.00019 0.00050 1.89901 A10 1.97459 0.00005 -0.00134 0.00108 -0.00026 1.97434 A11 1.87988 -0.00012 -0.00069 -0.00023 -0.00092 1.87896 A12 1.85973 -0.00013 -0.00017 -0.00057 -0.00074 1.85899 A13 1.93463 0.00007 0.00030 0.00022 0.00052 1.93515 A14 1.91365 0.00003 0.00124 -0.00038 0.00085 1.91450 A15 1.89850 0.00009 0.00069 -0.00019 0.00050 1.89901 A16 1.99745 0.00009 -0.00004 0.00049 0.00046 1.99791 A17 2.16588 -0.00002 0.00087 -0.00078 0.00010 2.16598 A18 2.11971 -0.00007 -0.00083 0.00029 -0.00054 2.11917 A19 1.91720 0.00000 0.00057 -0.00017 0.00040 1.91759 A20 1.89790 -0.00007 0.00046 -0.00097 -0.00051 1.89740 A21 1.91077 0.00004 0.00011 0.00031 0.00043 1.91119 A22 1.86027 -0.00002 -0.00015 -0.00041 -0.00057 1.85970 A23 1.94194 0.00002 -0.00049 0.00089 0.00040 1.94234 A24 1.93482 0.00003 -0.00048 0.00028 -0.00020 1.93462 A25 1.91077 0.00004 0.00011 0.00031 0.00043 1.91119 A26 1.91720 0.00000 0.00057 -0.00017 0.00040 1.91759 A27 1.89790 -0.00007 0.00046 -0.00097 -0.00051 1.89740 A28 1.94194 0.00002 -0.00049 0.00089 0.00040 1.94234 A29 1.93482 0.00003 -0.00048 0.00028 -0.00020 1.93462 A30 1.86027 -0.00002 -0.00015 -0.00041 -0.00057 1.85970 A31 1.93846 0.00149 0.00431 0.00090 0.00520 1.94366 A32 1.91478 0.00002 0.00013 0.00012 0.00025 1.91503 A33 1.90411 0.00001 0.00054 -0.00090 -0.00036 1.90375 A34 1.97467 -0.00017 0.00090 -0.00063 0.00027 1.97494 A35 1.96810 -0.00010 -0.00116 0.00066 -0.00050 1.96760 A36 1.82364 0.00008 -0.00122 0.00133 0.00011 1.82375 A37 1.87861 0.00015 0.00074 -0.00049 0.00025 1.87886 A38 1.91478 0.00002 0.00013 0.00012 0.00025 1.91503 A39 1.90411 0.00001 0.00054 -0.00090 -0.00036 1.90375 A40 1.97467 -0.00017 0.00090 -0.00063 0.00027 1.97494 A41 1.96810 -0.00010 -0.00116 0.00066 -0.00050 1.96760 A42 1.82364 0.00008 -0.00122 0.00133 0.00011 1.82375 A43 1.87861 0.00015 0.00074 -0.00049 0.00025 1.87886 A44 1.91937 -0.00081 -0.00085 -0.00178 -0.00257 1.91680 A45 2.11339 0.00104 0.00245 0.00155 0.00405 2.11744 A46 2.24954 -0.00018 -0.00102 0.00032 -0.00064 2.24890 A47 1.91937 -0.00081 -0.00085 -0.00178 -0.00257 1.91680 A48 2.11339 0.00104 0.00245 0.00155 0.00405 2.11744 A49 2.24954 -0.00018 -0.00102 0.00032 -0.00064 2.24890 D1 -3.12619 0.00001 -0.00060 0.00026 -0.00034 -3.12652 D2 1.01259 -0.00003 0.00039 -0.00056 -0.00017 1.01242 D3 -1.02207 0.00000 0.00002 0.00005 0.00007 -1.02200 D4 0.03267 -0.00001 -0.00108 -0.00026 -0.00134 0.03132 D5 -2.11174 -0.00004 -0.00009 -0.00109 -0.00118 -2.11292 D6 2.13678 -0.00002 -0.00047 -0.00047 -0.00094 2.13584 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12381 -0.00001 -0.00048 -0.00055 -0.00103 -3.12484 D9 3.12381 0.00001 0.00048 0.00055 0.00103 3.12484 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95974 0.00006 -0.00043 0.00066 0.00023 -0.95951 D12 -3.09701 0.00001 -0.00026 -0.00055 -0.00081 -3.09782 D13 1.15650 0.00008 -0.00066 0.00060 -0.00006 1.15644 D14 -3.12848 0.00003 0.00152 -0.00068 0.00084 -3.12764 D15 1.01743 -0.00002 0.00169 -0.00189 -0.00020 1.01723 D16 -1.01223 0.00005 0.00129 -0.00074 0.00055 -1.01169 D17 1.04943 -0.00011 -0.00064 -0.00022 -0.00086 1.04857 D18 -1.08785 -0.00015 -0.00048 -0.00142 -0.00190 -1.08975 D19 -3.11751 -0.00009 -0.00087 -0.00028 -0.00115 -3.11866 D20 0.97027 -0.00005 0.00008 -0.00031 -0.00024 0.97004 D21 -1.19369 0.00006 0.00109 -0.00061 0.00047 -1.19322 D22 2.99898 -0.00003 -0.00080 0.00104 0.00023 2.99921 D23 3.11310 -0.00004 -0.00093 0.00043 -0.00050 3.11259 D24 0.94914 0.00007 0.00008 0.00013 0.00020 0.94934 D25 -1.14139 -0.00002 -0.00181 0.00178 -0.00004 -1.14142 D26 -1.05192 0.00012 0.00063 0.00034 0.00097 -1.05095 D27 3.06730 0.00022 0.00164 0.00004 0.00168 3.06898 D28 0.97678 0.00013 -0.00025 0.00169 0.00144 0.97822 D29 3.12619 -0.00001 0.00060 -0.00026 0.00034 3.12652 D30 -0.03267 0.00001 0.00108 0.00026 0.00134 -0.03132 D31 -1.01259 0.00003 -0.00039 0.00056 0.00017 -1.01242 D32 2.11174 0.00004 0.00009 0.00109 0.00118 2.11292 D33 1.02207 0.00000 -0.00002 -0.00005 -0.00007 1.02200 D34 -2.13678 0.00002 0.00047 0.00047 0.00094 -2.13584 D35 3.09701 -0.00001 0.00026 0.00055 0.00081 3.09782 D36 -1.15650 -0.00008 0.00066 -0.00060 0.00006 -1.15644 D37 0.95974 -0.00006 0.00043 -0.00066 -0.00023 0.95951 D38 -1.01743 0.00002 -0.00169 0.00189 0.00020 -1.01723 D39 1.01223 -0.00005 -0.00129 0.00074 -0.00055 1.01169 D40 3.12848 -0.00003 -0.00152 0.00068 -0.00084 3.12764 D41 1.08785 0.00015 0.00048 0.00142 0.00190 1.08975 D42 3.11751 0.00009 0.00087 0.00028 0.00115 3.11866 D43 -1.04943 0.00011 0.00064 0.00022 0.00086 -1.04857 D44 -0.97027 0.00005 -0.00008 0.00031 0.00024 -0.97004 D45 1.19369 -0.00006 -0.00109 0.00061 -0.00047 1.19322 D46 -2.99898 0.00003 0.00080 -0.00104 -0.00023 -2.99921 D47 -3.11310 0.00004 0.00093 -0.00043 0.00050 -3.11259 D48 -0.94914 -0.00007 -0.00008 -0.00013 -0.00020 -0.94934 D49 1.14139 0.00002 0.00181 -0.00178 0.00004 1.14142 D50 1.05192 -0.00012 -0.00063 -0.00034 -0.00097 1.05095 D51 -3.06730 -0.00022 -0.00164 -0.00004 -0.00168 -3.06898 D52 -0.97678 -0.00013 0.00025 -0.00169 -0.00144 -0.97822 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12244 0.00004 0.00047 0.00059 0.00105 2.12349 D55 -2.09378 0.00004 -0.00035 0.00082 0.00048 -2.09331 D56 -2.12244 -0.00004 -0.00047 -0.00059 -0.00105 -2.12349 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06696 0.00000 -0.00081 0.00024 -0.00057 2.06639 D59 2.09378 -0.00004 0.00035 -0.00082 -0.00048 2.09331 D60 -2.06696 0.00000 0.00081 -0.00024 0.00057 -2.06639 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.02307 0.00086 0.01859 0.00030 0.01887 -0.00419 D63 -3.12337 -0.00033 -0.01174 -0.00177 -0.01352 -3.13689 D64 0.02307 -0.00086 -0.01859 -0.00030 -0.01887 0.00419 D65 3.12337 0.00033 0.01174 0.00177 0.01352 3.13689 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12612 -0.00004 -0.00001 -0.00062 -0.00063 2.12549 D68 -2.12199 0.00014 -0.00043 -0.00008 -0.00051 -2.12250 D69 -2.12612 0.00004 0.00001 0.00062 0.00063 -2.12549 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03507 0.00018 -0.00042 0.00054 0.00012 2.03519 D72 2.12199 -0.00014 0.00043 0.00008 0.00051 2.12250 D73 -2.03507 -0.00018 0.00042 -0.00054 -0.00012 -2.03519 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.06850 0.00051 0.01072 0.00083 0.01156 2.08006 D76 -1.02766 -0.00084 -0.02263 -0.00148 -0.02411 -1.05177 D77 -0.01348 0.00052 0.01085 0.00018 0.01104 -0.00244 D78 -3.10965 -0.00083 -0.02250 -0.00213 -0.02463 -3.13428 D79 -2.10960 0.00052 0.01247 -0.00103 0.01144 -2.09817 D80 1.07741 -0.00083 -0.02089 -0.00334 -0.02423 1.05319 D81 -2.06850 -0.00051 -0.01072 -0.00083 -0.01156 -2.08006 D82 1.02766 0.00084 0.02263 0.00148 0.02411 1.05177 D83 0.01348 -0.00052 -0.01085 -0.00018 -0.01104 0.00244 D84 3.10965 0.00083 0.02250 0.00213 0.02463 3.13428 D85 2.10960 -0.00052 -0.01247 0.00103 -0.01144 2.09817 D86 -1.07741 0.00083 0.02089 0.00334 0.02423 -1.05319 Item Value Threshold Converged? Maximum Force 0.002282 0.000015 NO RMS Force 0.000410 0.000010 NO Maximum Displacement 0.029977 0.000060 NO RMS Displacement 0.004976 0.000040 NO Predicted change in Energy=-1.195691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330317 0.669456 -0.694197 2 6 0 1.115137 1.296988 -0.042724 3 6 0 1.115137 -1.296988 -0.042724 4 6 0 2.330317 -0.669456 -0.694197 5 1 0 3.130286 1.278648 -1.105966 6 1 0 3.130285 -1.278649 -1.105966 7 1 0 1.130638 -2.389383 -0.068217 8 1 0 1.130638 2.389382 -0.068217 9 6 0 1.043957 -0.777721 1.421655 10 1 0 0.149603 -1.175710 1.915048 11 1 0 1.904178 -1.167052 1.974340 12 6 0 1.043957 0.777721 1.421655 13 1 0 0.149603 1.175710 1.915048 14 1 0 1.904179 1.167052 1.974340 15 8 0 -2.153213 0.000000 0.176528 16 6 0 -0.129749 -0.769909 -0.824863 17 6 0 -0.129749 0.769909 -0.824863 18 1 0 -0.123428 -1.192896 -1.834274 19 1 0 -0.123428 1.192896 -1.834274 20 6 0 -1.450264 1.150501 -0.173682 21 8 0 -1.890472 2.241964 0.051008 22 6 0 -1.450265 -1.150501 -0.173682 23 8 0 -1.890472 -2.241964 0.051008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514885 0.000000 3 C 2.401663 2.593976 0.000000 4 C 1.338912 2.401663 1.514885 0.000000 5 H 1.086563 2.278518 3.438781 2.145837 0.000000 6 H 2.145837 3.438781 2.278518 1.086563 2.557297 7 H 3.344783 3.686491 1.092802 2.188430 4.304645 8 H 2.188430 1.092802 3.686491 3.344783 2.511821 9 C 2.868079 2.540451 1.555350 2.478563 3.869146 10 H 3.868891 3.298389 2.186284 3.438018 4.902537 11 H 3.267330 3.280645 2.169797 2.747778 4.119839 12 C 2.478563 1.555350 2.540451 2.868079 3.315504 13 H 3.438018 2.186284 3.298389 3.868891 4.245185 14 H 2.747778 2.169797 3.280645 3.267330 3.317239 15 O 4.616100 3.523118 3.523118 4.616100 5.585257 16 C 2.853204 2.536443 1.561824 2.465581 3.860496 17 C 2.465581 1.561824 2.536443 2.853204 3.311443 18 H 3.284661 3.308054 2.180488 2.755836 4.150376 19 H 2.755836 2.180488 3.308054 3.284661 3.335332 20 C 3.846445 2.572915 3.548047 4.227999 4.676218 21 O 4.565433 3.152055 4.643991 5.181386 5.241619 22 C 4.227999 3.548047 2.572915 3.846445 5.267956 23 O 5.181386 4.643991 3.152055 4.565433 6.240297 6 7 8 9 10 6 H 0.000000 7 H 2.511821 0.000000 8 H 4.304645 4.778765 0.000000 9 C 3.315504 2.196516 3.501111 0.000000 10 H 4.245185 2.523642 4.195910 1.096221 0.000000 11 H 3.317239 2.502897 4.173563 1.094084 1.755598 12 C 3.869146 3.501111 2.196516 1.555442 2.204359 13 H 4.902537 4.195910 2.523642 2.204359 2.351420 14 H 4.119839 4.173563 2.502897 2.197177 2.927556 15 O 5.585257 4.068504 4.068504 3.518109 3.115720 16 C 3.311443 2.187186 3.484568 2.534658 2.783851 17 C 3.860496 3.484568 2.187186 2.969779 3.372030 18 H 3.335332 2.474514 4.186211 3.483710 3.759290 19 H 4.150376 4.186211 2.474514 3.980854 4.443227 20 C 5.267956 4.382118 2.864788 3.533310 3.511927 21 O 6.240297 5.530885 3.027053 4.428097 4.395117 22 C 4.676218 2.864788 4.382118 2.984159 2.631161 23 O 5.241619 3.027053 5.530885 3.554371 2.962001 11 12 13 14 15 11 H 0.000000 12 C 2.197177 0.000000 13 H 2.927556 1.096221 0.000000 14 H 2.334104 1.094084 1.755598 0.000000 15 O 4.588744 3.518109 3.115720 4.588744 0.000000 16 C 3.482832 2.969779 3.372030 3.965377 2.385362 17 C 3.965377 2.534658 2.783851 3.482832 2.385362 18 H 4.314789 3.980854 4.443227 4.917935 3.096184 19 H 4.917935 3.483710 3.759290 4.314789 3.096184 20 C 4.608399 2.984159 2.631161 3.983285 1.392995 21 O 5.451603 3.554371 2.962001 4.387940 2.260795 22 C 3.983285 3.533310 3.511927 4.608399 1.392995 23 O 4.387940 4.428097 4.395117 5.451603 2.260795 16 17 18 19 20 16 C 0.000000 17 C 1.539818 0.000000 18 H 1.094472 2.207160 0.000000 19 H 2.207160 1.094472 2.385792 0.000000 20 C 2.419871 1.520740 3.163791 2.125996 0.000000 21 O 3.597038 2.456470 4.298255 2.788777 1.198149 22 C 1.520740 2.419871 2.125996 3.163791 2.301002 23 O 2.456470 3.597038 2.788777 4.298255 3.428278 21 22 23 21 O 0.000000 22 C 3.428278 0.000000 23 O 4.483929 1.198149 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683764 2.336001 -0.669456 2 6 0 0.038977 1.117261 -1.296988 3 6 0 0.038977 1.117261 1.296988 4 6 0 0.683764 2.336001 0.669456 5 1 0 1.091134 3.138219 -1.278649 6 1 0 1.091134 3.138219 1.278649 7 1 0 0.064383 1.132902 2.389382 8 1 0 0.064383 1.132902 -2.389382 9 6 0 -1.424990 1.038039 0.777721 10 1 0 -1.913464 0.140988 1.175710 11 1 0 -1.982391 1.895212 1.167052 12 6 0 -1.424990 1.038039 -0.777721 13 1 0 -1.913464 0.140988 -1.175710 14 1 0 -1.982391 1.895212 -1.167052 15 8 0 -0.162321 -2.152244 0.000000 16 6 0 0.827941 -0.123310 0.769909 17 6 0 0.827941 -0.123310 -0.769909 18 1 0 1.837302 -0.111445 1.192896 19 1 0 1.837302 -0.111445 -1.192896 20 6 0 0.184023 -1.447383 -1.150501 21 8 0 -0.038246 -1.888818 -2.241964 22 6 0 0.184023 -1.447383 1.150501 23 8 0 -0.038246 -1.888818 2.241964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702812 0.9077070 0.6736705 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4606757680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001177 Ang= 0.13 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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755776996 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000068513 -0.000007829 -0.000000707 2 6 0.000105521 0.000120643 0.000050754 3 6 0.000105521 -0.000120643 0.000050754 4 6 0.000068513 0.000007829 -0.000000707 5 1 0.000005083 -0.000021699 -0.000019468 6 1 0.000005083 0.000021699 -0.000019468 7 1 -0.000006007 0.000062638 -0.000002483 8 1 -0.000006007 -0.000062638 -0.000002483 9 6 -0.000034724 -0.000017927 0.000025186 10 1 0.000044464 0.000025218 -0.000003173 11 1 -0.000024591 0.000014629 -0.000014227 12 6 -0.000034724 0.000017927 0.000025186 13 1 0.000044464 -0.000025218 -0.000003173 14 1 -0.000024591 -0.000014629 -0.000014227 15 8 0.000243449 0.000000000 -0.000022496 16 6 -0.000193413 0.000049522 -0.000060118 17 6 -0.000193413 -0.000049522 -0.000060118 18 1 0.000067737 0.000009943 0.000028749 19 1 0.000067737 -0.000009943 0.000028749 20 6 -0.000520151 0.000780611 0.000169409 21 8 0.000365844 -0.000836731 -0.000162673 22 6 -0.000520151 -0.000780611 0.000169409 23 8 0.000365845 0.000836730 -0.000162673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836731 RMS 0.000234154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927313 RMS 0.000107765 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-04 DEPred=-1.20D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 3.4193D-01 2.2373D-01 Trust test= 1.01D+00 RLast= 7.46D-02 DXMaxT set to 2.24D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00943 0.01216 0.01332 Eigenvalues --- 0.01714 0.01926 0.01960 0.02802 0.03083 Eigenvalues --- 0.03508 0.03808 0.04140 0.04400 0.04403 Eigenvalues --- 0.04902 0.05009 0.05139 0.05149 0.05453 Eigenvalues --- 0.05688 0.06395 0.07564 0.07750 0.07764 Eigenvalues --- 0.07871 0.08392 0.08719 0.09382 0.10555 Eigenvalues --- 0.12087 0.15706 0.15797 0.16008 0.19105 Eigenvalues --- 0.20203 0.22821 0.23917 0.24682 0.24999 Eigenvalues --- 0.25405 0.26052 0.27875 0.27957 0.28589 Eigenvalues --- 0.29549 0.29600 0.31745 0.35167 0.35356 Eigenvalues --- 0.35536 0.35619 0.35641 0.35649 0.35777 Eigenvalues --- 0.35791 0.36568 0.36574 0.41673 0.51508 Eigenvalues --- 0.55586 1.12653 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.93082438D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02671 -0.01158 -0.05345 0.03831 Iteration 1 RMS(Cart)= 0.00022808 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 9.40D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 0.00007 0.00014 0.00010 0.00024 2.86296 R2 2.53018 -0.00001 0.00000 -0.00006 -0.00006 2.53012 R3 2.05331 0.00000 -0.00002 0.00000 -0.00002 2.05328 R4 2.06510 -0.00006 -0.00004 -0.00016 -0.00020 2.06489 R5 2.93919 0.00001 -0.00005 0.00008 0.00002 2.93921 R6 2.95142 0.00016 -0.00005 0.00064 0.00058 2.95200 R7 2.86272 0.00007 0.00014 0.00010 0.00024 2.86296 R8 2.06510 -0.00006 -0.00004 -0.00016 -0.00020 2.06489 R9 2.93919 0.00001 -0.00005 0.00008 0.00002 2.93921 R10 2.95142 0.00016 -0.00005 0.00064 0.00058 2.95200 R11 2.05331 0.00000 -0.00002 0.00000 -0.00002 2.05328 R12 2.07156 -0.00005 -0.00006 -0.00011 -0.00016 2.07140 R13 2.06752 -0.00003 -0.00005 -0.00006 -0.00011 2.06741 R14 2.93936 -0.00001 0.00014 -0.00022 -0.00008 2.93928 R15 2.07156 -0.00005 -0.00006 -0.00011 -0.00016 2.07140 R16 2.06752 -0.00003 -0.00005 -0.00006 -0.00011 2.06741 R17 2.63238 -0.00011 -0.00035 0.00008 -0.00027 2.63211 R18 2.63238 -0.00011 -0.00035 0.00008 -0.00027 2.63211 R19 2.90983 -0.00002 0.00026 -0.00031 -0.00004 2.90979 R20 2.06825 -0.00003 -0.00006 -0.00005 -0.00010 2.06815 R21 2.87378 0.00003 0.00012 -0.00006 0.00007 2.87385 R22 2.06825 -0.00003 -0.00006 -0.00005 -0.00010 2.06815 R23 2.87378 0.00003 0.00012 -0.00006 0.00007 2.87385 R24 2.26417 -0.00093 -0.00016 -0.00070 -0.00086 2.26332 R25 2.26417 -0.00093 -0.00016 -0.00070 -0.00086 2.26332 A1 1.99791 0.00000 0.00004 -0.00007 -0.00003 1.99788 A2 2.11917 0.00003 -0.00006 0.00025 0.00019 2.11936 A3 2.16598 -0.00003 0.00003 -0.00018 -0.00015 2.16583 A4 1.97434 0.00000 -0.00006 0.00005 -0.00001 1.97433 A5 1.87896 -0.00001 -0.00010 0.00009 0.00000 1.87895 A6 1.85899 0.00002 -0.00004 0.00017 0.00013 1.85912 A7 1.93515 0.00001 0.00005 -0.00003 0.00002 1.93517 A8 1.91450 -0.00001 0.00010 -0.00019 -0.00009 1.91441 A9 1.89901 -0.00001 0.00003 -0.00007 -0.00004 1.89897 A10 1.97434 0.00000 -0.00006 0.00005 -0.00001 1.97433 A11 1.87896 -0.00001 -0.00010 0.00009 0.00000 1.87895 A12 1.85899 0.00002 -0.00004 0.00017 0.00013 1.85912 A13 1.93515 0.00001 0.00005 -0.00003 0.00002 1.93517 A14 1.91450 -0.00001 0.00010 -0.00019 -0.00009 1.91441 A15 1.89901 -0.00001 0.00003 -0.00007 -0.00004 1.89897 A16 1.99791 0.00000 0.00004 -0.00007 -0.00003 1.99788 A17 2.16598 -0.00003 0.00003 -0.00018 -0.00015 2.16583 A18 2.11917 0.00003 -0.00006 0.00025 0.00019 2.11936 A19 1.91759 0.00001 0.00005 0.00017 0.00022 1.91781 A20 1.89740 0.00000 -0.00004 0.00001 -0.00003 1.89736 A21 1.91119 0.00001 0.00004 -0.00003 0.00001 1.91120 A22 1.85970 0.00000 -0.00006 0.00000 -0.00006 1.85964 A23 1.94234 -0.00001 0.00004 -0.00008 -0.00004 1.94230 A24 1.93462 -0.00001 -0.00002 -0.00007 -0.00009 1.93453 A25 1.91119 0.00001 0.00004 -0.00003 0.00001 1.91120 A26 1.91759 0.00001 0.00005 0.00017 0.00022 1.91781 A27 1.89740 0.00000 -0.00004 0.00001 -0.00003 1.89736 A28 1.94234 -0.00001 0.00004 -0.00008 -0.00004 1.94230 A29 1.93462 -0.00001 -0.00002 -0.00007 -0.00009 1.93453 A30 1.85970 0.00000 -0.00006 0.00000 -0.00006 1.85964 A31 1.94366 0.00009 0.00062 -0.00027 0.00035 1.94401 A32 1.91503 -0.00001 0.00002 -0.00008 -0.00007 1.91497 A33 1.90375 -0.00003 -0.00002 -0.00050 -0.00053 1.90322 A34 1.97494 0.00002 0.00007 0.00008 0.00016 1.97510 A35 1.96760 0.00001 0.00002 -0.00010 -0.00008 1.96752 A36 1.82375 -0.00001 0.00000 0.00001 0.00001 1.82377 A37 1.87886 0.00002 -0.00009 0.00063 0.00054 1.87940 A38 1.91503 -0.00001 0.00002 -0.00008 -0.00007 1.91497 A39 1.90375 -0.00003 -0.00002 -0.00050 -0.00053 1.90322 A40 1.97494 0.00002 0.00007 0.00008 0.00016 1.97510 A41 1.96760 0.00001 0.00002 -0.00010 -0.00008 1.96752 A42 1.82375 -0.00001 0.00000 0.00001 0.00001 1.82377 A43 1.87886 0.00002 -0.00009 0.00063 0.00054 1.87940 A44 1.91680 -0.00004 -0.00031 0.00012 -0.00019 1.91661 A45 2.11744 0.00004 0.00044 -0.00024 0.00020 2.11764 A46 2.24890 0.00000 -0.00012 0.00012 -0.00001 2.24889 A47 1.91680 -0.00004 -0.00031 0.00012 -0.00019 1.91661 A48 2.11744 0.00004 0.00044 -0.00024 0.00020 2.11764 A49 2.24890 0.00000 -0.00012 0.00012 -0.00001 2.24889 D1 -3.12652 0.00000 -0.00005 0.00007 0.00002 -3.12650 D2 1.01242 0.00000 -0.00001 0.00002 0.00001 1.01243 D3 -1.02200 0.00000 0.00002 -0.00003 -0.00001 -1.02201 D4 0.03132 0.00000 -0.00016 -0.00032 -0.00048 0.03085 D5 -2.11292 -0.00001 -0.00012 -0.00038 -0.00049 -2.11341 D6 2.13584 0.00000 -0.00009 -0.00042 -0.00051 2.13534 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12484 -0.00001 -0.00011 -0.00041 -0.00052 -3.12536 D9 3.12484 0.00001 0.00011 0.00041 0.00052 3.12536 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95951 0.00000 0.00001 -0.00004 -0.00003 -0.95954 D12 -3.09782 0.00000 -0.00009 -0.00004 -0.00013 -3.09795 D13 1.15644 -0.00001 -0.00002 -0.00014 -0.00015 1.15629 D14 -3.12764 0.00000 0.00012 -0.00014 -0.00003 -3.12767 D15 1.01723 0.00000 0.00001 -0.00014 -0.00013 1.01711 D16 -1.01169 0.00000 0.00009 -0.00024 -0.00015 -1.01184 D17 1.04857 0.00001 -0.00007 0.00016 0.00010 1.04866 D18 -1.08975 0.00001 -0.00017 0.00017 0.00000 -1.08975 D19 -3.11866 0.00001 -0.00009 0.00007 -0.00002 -3.11869 D20 0.97004 -0.00001 -0.00003 0.00003 -0.00001 0.97003 D21 -1.19322 0.00001 -0.00005 0.00054 0.00049 -1.19273 D22 2.99921 -0.00001 0.00003 0.00004 0.00006 2.99927 D23 3.11259 0.00000 -0.00007 0.00008 0.00001 3.11260 D24 0.94934 0.00001 -0.00009 0.00059 0.00050 0.94984 D25 -1.14142 0.00000 -0.00001 0.00009 0.00008 -1.14134 D26 -1.05095 0.00000 0.00008 -0.00013 -0.00005 -1.05100 D27 3.06898 0.00001 0.00006 0.00038 0.00044 3.06942 D28 0.97822 -0.00001 0.00014 -0.00012 0.00002 0.97824 D29 3.12652 0.00000 0.00005 -0.00007 -0.00002 3.12650 D30 -0.03132 0.00000 0.00016 0.00032 0.00048 -0.03085 D31 -1.01242 0.00000 0.00001 -0.00002 -0.00001 -1.01243 D32 2.11292 0.00001 0.00012 0.00038 0.00049 2.11341 D33 1.02200 0.00000 -0.00002 0.00003 0.00001 1.02201 D34 -2.13584 0.00000 0.00009 0.00042 0.00051 -2.13534 D35 3.09782 0.00000 0.00009 0.00004 0.00013 3.09795 D36 -1.15644 0.00001 0.00002 0.00014 0.00015 -1.15629 D37 0.95951 0.00000 -0.00001 0.00004 0.00003 0.95954 D38 -1.01723 0.00000 -0.00001 0.00014 0.00013 -1.01711 D39 1.01169 0.00000 -0.00009 0.00024 0.00015 1.01184 D40 3.12764 0.00000 -0.00012 0.00014 0.00003 3.12767 D41 1.08975 -0.00001 0.00017 -0.00017 0.00000 1.08975 D42 3.11866 -0.00001 0.00009 -0.00007 0.00002 3.11869 D43 -1.04857 -0.00001 0.00007 -0.00016 -0.00010 -1.04866 D44 -0.97004 0.00001 0.00003 -0.00003 0.00001 -0.97003 D45 1.19322 -0.00001 0.00005 -0.00054 -0.00049 1.19273 D46 -2.99921 0.00001 -0.00003 -0.00004 -0.00006 -2.99927 D47 -3.11259 0.00000 0.00007 -0.00008 -0.00001 -3.11260 D48 -0.94934 -0.00001 0.00009 -0.00059 -0.00050 -0.94984 D49 1.14142 0.00000 0.00001 -0.00009 -0.00008 1.14134 D50 1.05095 0.00000 -0.00008 0.00013 0.00005 1.05100 D51 -3.06898 -0.00001 -0.00006 -0.00038 -0.00044 -3.06942 D52 -0.97822 0.00001 -0.00014 0.00012 -0.00002 -0.97824 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12349 0.00001 0.00011 0.00014 0.00025 2.12375 D55 -2.09331 0.00000 0.00004 0.00005 0.00009 -2.09321 D56 -2.12349 -0.00001 -0.00011 -0.00014 -0.00025 -2.12375 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06639 -0.00001 -0.00007 -0.00009 -0.00016 2.06622 D59 2.09331 0.00000 -0.00004 -0.00005 -0.00009 2.09321 D60 -2.06639 0.00001 0.00007 0.00009 0.00016 -2.06622 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00419 -0.00003 -0.00029 -0.00080 -0.00109 -0.00528 D63 -3.13689 0.00000 0.00015 -0.00066 -0.00051 -3.13740 D64 0.00419 0.00003 0.00029 0.00080 0.00109 0.00528 D65 3.13689 0.00000 -0.00015 0.00066 0.00051 3.13740 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12549 -0.00004 -0.00001 -0.00077 -0.00078 2.12472 D68 -2.12250 -0.00002 -0.00010 -0.00006 -0.00016 -2.12266 D69 -2.12549 0.00004 0.00001 0.00077 0.00078 -2.12472 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03519 0.00002 -0.00009 0.00071 0.00062 2.03581 D72 2.12250 0.00002 0.00010 0.00006 0.00016 2.12266 D73 -2.03519 -0.00002 0.00009 -0.00071 -0.00062 -2.03581 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.08006 -0.00002 -0.00010 -0.00051 -0.00062 2.07944 D76 -1.05177 0.00001 0.00038 -0.00036 0.00002 -1.05176 D77 -0.00244 -0.00002 -0.00017 -0.00047 -0.00063 -0.00307 D78 -3.13428 0.00002 0.00031 -0.00031 0.00000 -3.13427 D79 -2.09817 -0.00003 -0.00015 -0.00066 -0.00081 -2.09897 D80 1.05319 0.00000 0.00033 -0.00051 -0.00017 1.05301 D81 -2.08006 0.00002 0.00010 0.00051 0.00062 -2.07944 D82 1.05177 -0.00001 -0.00038 0.00036 -0.00002 1.05176 D83 0.00244 0.00002 0.00017 0.00047 0.00063 0.00307 D84 3.13428 -0.00002 -0.00031 0.00031 0.00000 3.13427 D85 2.09817 0.00003 0.00015 0.00066 0.00081 2.09897 D86 -1.05319 0.00000 -0.00033 0.00051 0.00017 -1.05301 Item Value Threshold Converged? Maximum Force 0.000927 0.000015 NO RMS Force 0.000108 0.000010 NO Maximum Displacement 0.000803 0.000060 NO RMS Displacement 0.000228 0.000040 NO Predicted change in Energy=-1.164331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330486 0.669440 -0.694129 2 6 0 1.115161 1.296985 -0.042644 3 6 0 1.115161 -1.296986 -0.042644 4 6 0 2.330485 -0.669440 -0.694129 5 1 0 3.130329 1.278489 -1.106318 6 1 0 3.130329 -1.278490 -1.106318 7 1 0 1.130631 -2.389272 -0.068142 8 1 0 1.130631 2.389272 -0.068142 9 6 0 1.043946 -0.777700 1.421740 10 1 0 0.149762 -1.175618 1.915308 11 1 0 1.904186 -1.166921 1.974355 12 6 0 1.043946 0.777700 1.421740 13 1 0 0.149762 1.175618 1.915308 14 1 0 1.904186 1.166920 1.974355 15 8 0 -2.153013 0.000000 0.176934 16 6 0 -0.130047 -0.769898 -0.824882 17 6 0 -0.130046 0.769898 -0.824882 18 1 0 -0.123003 -1.192781 -1.834273 19 1 0 -0.123003 1.192781 -1.834273 20 6 0 -1.450655 1.150521 -0.173821 21 8 0 -1.890693 2.241582 0.050731 22 6 0 -1.450655 -1.150520 -0.173821 23 8 0 -1.890693 -2.241582 0.050731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515012 0.000000 3 C 2.401724 2.593971 0.000000 4 C 1.338880 2.401724 1.515012 0.000000 5 H 1.086550 2.278739 3.438805 2.145712 0.000000 6 H 2.145712 3.438805 2.278739 1.086550 2.556980 7 H 3.344732 3.686378 1.092694 2.188455 4.304542 8 H 2.188455 1.092694 3.686378 3.344732 2.512059 9 C 2.868153 2.540436 1.555361 2.478671 3.869366 10 H 3.868974 3.298384 2.186390 3.438159 4.902719 11 H 3.267225 3.280500 2.169738 2.747732 4.119952 12 C 2.478671 1.555361 2.540436 2.868153 3.315851 13 H 3.438159 2.186390 3.298384 3.868974 4.245538 14 H 2.747732 2.169738 3.280500 3.267225 3.317593 15 O 4.616131 3.522974 3.522974 4.616131 5.585247 16 C 2.853595 2.536621 1.562133 2.466051 3.860719 17 C 2.466051 1.562133 2.536621 2.853595 3.311785 18 H 3.284418 3.307858 2.180331 2.755616 4.149852 19 H 2.755616 2.180331 3.307858 3.284418 3.334882 20 C 3.846970 2.573338 3.548366 4.228475 4.676681 21 O 4.565610 3.152164 4.643850 5.181430 5.241849 22 C 4.228475 3.548366 2.573338 3.846970 5.268307 23 O 5.181430 4.643850 3.152164 4.565610 6.240219 6 7 8 9 10 6 H 0.000000 7 H 2.512059 0.000000 8 H 4.304542 4.778545 0.000000 9 C 3.315851 2.196458 3.500997 0.000000 10 H 4.245538 2.523715 4.195787 1.096135 0.000000 11 H 3.317593 2.502864 4.173331 1.094024 1.755439 12 C 3.869366 3.500997 2.196458 1.555400 2.204229 13 H 4.902719 4.195787 2.523715 2.204229 2.351236 14 H 4.119952 4.173331 2.502864 2.197031 2.927282 15 O 5.585247 4.068293 4.068293 3.517799 3.115573 16 C 3.311785 2.187313 3.484583 2.534883 2.784160 17 C 3.860719 3.484583 2.187313 2.969955 3.372235 18 H 3.334882 2.474350 4.185919 3.483631 3.759528 19 H 4.149852 4.185919 2.474350 3.980727 4.443318 20 C 5.268307 4.382276 2.865085 3.533679 3.512366 21 O 6.240219 5.530583 3.027267 4.428074 4.395153 22 C 4.676681 2.865085 4.382276 2.984601 2.631810 23 O 5.241849 3.027267 5.530583 3.554536 2.962497 11 12 13 14 15 11 H 0.000000 12 C 2.197031 0.000000 13 H 2.927282 1.096135 0.000000 14 H 2.333841 1.094024 1.755439 0.000000 15 O 4.588387 3.517799 3.115573 4.588387 0.000000 16 C 3.483025 2.969955 3.372235 3.965489 2.385115 17 C 3.965489 2.534883 2.784160 3.483025 2.385115 18 H 4.314605 3.980727 4.443318 4.917656 3.096550 19 H 4.917656 3.483631 3.759528 4.314605 3.096550 20 C 4.608704 2.984601 2.631810 3.983703 1.392851 21 O 5.451544 3.554536 2.962497 4.388205 2.260405 22 C 3.983703 3.533679 3.512366 4.608704 1.392851 23 O 4.388205 4.428074 4.395153 5.451544 2.260405 16 17 18 19 20 16 C 0.000000 17 C 1.539796 0.000000 18 H 1.094417 2.207040 0.000000 19 H 2.207040 1.094417 2.385562 0.000000 20 C 2.419895 1.520776 3.163988 2.126393 0.000000 21 O 3.596608 2.456100 4.298001 2.788898 1.197695 22 C 1.520776 2.419895 2.126393 3.163988 2.301041 23 O 2.456100 3.596608 2.788898 4.298001 3.427888 21 22 23 21 O 0.000000 22 C 3.427888 0.000000 23 O 4.483164 1.197695 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683789 2.336213 -0.669440 2 6 0 0.038938 1.117355 -1.296985 3 6 0 0.038938 1.117355 1.296985 4 6 0 0.683789 2.336213 0.669440 5 1 0 1.091611 3.138292 -1.278490 6 1 0 1.091611 3.138292 1.278490 7 1 0 0.064352 1.132964 2.389272 8 1 0 0.064352 1.132964 -2.389272 9 6 0 -1.425036 1.038158 0.777700 10 1 0 -1.913722 0.141296 1.175618 11 1 0 -1.982332 1.895373 1.166920 12 6 0 -1.425036 1.038158 -0.777700 13 1 0 -1.913722 0.141296 -1.175618 14 1 0 -1.982332 1.895373 -1.166920 15 8 0 -0.162821 -2.151968 0.000000 16 6 0 0.827953 -0.123570 0.769898 17 6 0 0.827953 -0.123570 -0.769898 18 1 0 1.837291 -0.111024 1.192781 19 1 0 1.837291 -0.111024 -1.192781 20 6 0 0.184101 -1.447708 -1.150520 21 8 0 -0.038049 -1.888964 -2.241582 22 6 0 0.184101 -1.447708 1.150520 23 8 0 -0.038049 -1.888964 2.241582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2704357 0.9075924 0.6736700 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4699373180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755778356 A.U. after 10 cycles NFock= 10 Conv=0.43D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030900 0.000025664 0.000006919 2 6 0.000045344 0.000016969 0.000039131 3 6 0.000045344 -0.000016969 0.000039131 4 6 -0.000030900 -0.000025664 0.000006919 5 1 0.000004985 0.000003069 -0.000005226 6 1 0.000004985 -0.000003069 -0.000005226 7 1 -0.000002905 -0.000007203 -0.000005165 8 1 -0.000002905 0.000007203 -0.000005165 9 6 -0.000000105 -0.000002840 -0.000019623 10 1 -0.000008355 -0.000002272 0.000000445 11 1 0.000009049 -0.000004261 0.000005753 12 6 -0.000000105 0.000002840 -0.000019623 13 1 -0.000008355 0.000002272 0.000000445 14 1 0.000009049 0.000004261 0.000005753 15 8 0.000034637 0.000000000 0.000018879 16 6 -0.000021882 0.000057431 -0.000044608 17 6 -0.000021882 -0.000057431 -0.000044608 18 1 0.000013632 -0.000010226 0.000004212 19 1 0.000013632 0.000010226 0.000004212 20 6 -0.000071658 0.000166578 0.000033539 21 8 0.000045476 -0.000115605 -0.000024815 22 6 -0.000071658 -0.000166578 0.000033539 23 8 0.000045476 0.000115605 -0.000024815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166578 RMS 0.000042799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126839 RMS 0.000016511 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.36D-06 DEPred=-1.16D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-03 DXNew= 3.7627D-01 1.2004D-02 Trust test= 1.17D+00 RLast= 4.00D-03 DXMaxT set to 2.24D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00943 0.01208 0.01287 Eigenvalues --- 0.01714 0.01935 0.01960 0.02809 0.03083 Eigenvalues --- 0.03508 0.03757 0.04141 0.04405 0.04407 Eigenvalues --- 0.04902 0.05005 0.05132 0.05139 0.05359 Eigenvalues --- 0.05686 0.06358 0.07563 0.07764 0.07770 Eigenvalues --- 0.07871 0.08380 0.08722 0.09508 0.10554 Eigenvalues --- 0.12090 0.15711 0.15798 0.16008 0.19105 Eigenvalues --- 0.20599 0.22866 0.23918 0.24602 0.24999 Eigenvalues --- 0.25485 0.26052 0.27192 0.27957 0.28144 Eigenvalues --- 0.29600 0.30388 0.32401 0.35356 0.35434 Eigenvalues --- 0.35619 0.35643 0.35649 0.35775 0.35791 Eigenvalues --- 0.36130 0.36568 0.36839 0.41761 0.51509 Eigenvalues --- 0.55916 1.01559 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.52065542D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14678 -0.12615 -0.00529 -0.01582 0.00047 Iteration 1 RMS(Cart)= 0.00013507 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.53D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86296 -0.00002 0.00001 -0.00010 -0.00009 2.86287 R2 2.53012 0.00003 -0.00001 0.00005 0.00004 2.53016 R3 2.05328 0.00001 -0.00002 0.00003 0.00002 2.05330 R4 2.06489 0.00001 -0.00004 0.00005 0.00001 2.06490 R5 2.93921 -0.00001 0.00001 -0.00005 -0.00004 2.93917 R6 2.95200 0.00003 0.00011 0.00007 0.00019 2.95219 R7 2.86296 -0.00002 0.00001 -0.00010 -0.00009 2.86287 R8 2.06489 0.00001 -0.00004 0.00005 0.00001 2.06490 R9 2.93921 -0.00001 0.00001 -0.00005 -0.00004 2.93917 R10 2.95200 0.00003 0.00011 0.00007 0.00019 2.95219 R11 2.05328 0.00001 -0.00002 0.00003 0.00002 2.05330 R12 2.07140 0.00001 -0.00004 0.00005 0.00001 2.07141 R13 2.06741 0.00001 -0.00003 0.00006 0.00003 2.06743 R14 2.93928 0.00002 -0.00002 0.00005 0.00003 2.93931 R15 2.07140 0.00001 -0.00004 0.00005 0.00001 2.07141 R16 2.06741 0.00001 -0.00003 0.00006 0.00003 2.06743 R17 2.63211 0.00001 0.00003 0.00003 0.00007 2.63217 R18 2.63211 0.00001 0.00003 0.00003 0.00007 2.63217 R19 2.90979 0.00000 -0.00001 -0.00002 -0.00003 2.90977 R20 2.06815 0.00000 -0.00003 0.00002 -0.00001 2.06814 R21 2.87385 0.00002 -0.00007 0.00011 0.00004 2.87389 R22 2.06815 0.00000 -0.00003 0.00002 -0.00001 2.06814 R23 2.87385 0.00002 -0.00007 0.00011 0.00004 2.87389 R24 2.26332 -0.00013 -0.00014 -0.00004 -0.00017 2.26314 R25 2.26332 -0.00013 -0.00014 -0.00004 -0.00017 2.26314 A1 1.99788 0.00000 0.00001 0.00003 0.00004 1.99792 A2 2.11936 0.00000 0.00004 -0.00003 0.00001 2.11937 A3 2.16583 0.00000 -0.00004 -0.00001 -0.00005 2.16578 A4 1.97433 0.00000 0.00002 0.00002 0.00005 1.97438 A5 1.87895 0.00000 0.00000 0.00005 0.00005 1.87900 A6 1.85912 -0.00001 0.00001 -0.00011 -0.00010 1.85902 A7 1.93517 0.00000 0.00001 0.00006 0.00007 1.93524 A8 1.91441 0.00000 -0.00002 -0.00001 -0.00004 1.91437 A9 1.89897 0.00000 -0.00001 -0.00003 -0.00004 1.89893 A10 1.97433 0.00000 0.00002 0.00002 0.00005 1.97438 A11 1.87895 0.00000 0.00000 0.00005 0.00005 1.87900 A12 1.85912 -0.00001 0.00001 -0.00011 -0.00010 1.85902 A13 1.93517 0.00000 0.00001 0.00006 0.00007 1.93524 A14 1.91441 0.00000 -0.00002 -0.00001 -0.00004 1.91437 A15 1.89897 0.00000 -0.00001 -0.00003 -0.00004 1.89893 A16 1.99788 0.00000 0.00001 0.00003 0.00004 1.99792 A17 2.16583 0.00000 -0.00004 -0.00001 -0.00005 2.16578 A18 2.11936 0.00000 0.00004 -0.00003 0.00001 2.11937 A19 1.91781 0.00000 0.00003 -0.00007 -0.00005 1.91777 A20 1.89736 0.00000 -0.00003 0.00004 0.00002 1.89738 A21 1.91120 0.00000 0.00001 0.00002 0.00003 1.91123 A22 1.85964 0.00000 -0.00002 0.00003 0.00001 1.85965 A23 1.94230 0.00000 0.00001 -0.00004 -0.00003 1.94227 A24 1.93453 0.00000 -0.00001 0.00002 0.00002 1.93455 A25 1.91120 0.00000 0.00001 0.00002 0.00003 1.91123 A26 1.91781 0.00000 0.00003 -0.00007 -0.00005 1.91777 A27 1.89736 0.00000 -0.00003 0.00004 0.00002 1.89738 A28 1.94230 0.00000 0.00001 -0.00004 -0.00003 1.94227 A29 1.93453 0.00000 -0.00001 0.00002 0.00002 1.93455 A30 1.85964 0.00000 -0.00002 0.00003 0.00001 1.85965 A31 1.94401 0.00003 0.00006 0.00005 0.00011 1.94412 A32 1.91497 0.00000 -0.00001 0.00002 0.00001 1.91498 A33 1.90322 0.00000 -0.00010 -0.00005 -0.00015 1.90308 A34 1.97510 -0.00002 0.00001 -0.00019 -0.00019 1.97491 A35 1.96752 0.00000 0.00000 0.00011 0.00011 1.96764 A36 1.82377 0.00001 0.00003 0.00002 0.00005 1.82382 A37 1.87940 0.00001 0.00007 0.00010 0.00017 1.87957 A38 1.91497 0.00000 -0.00001 0.00002 0.00001 1.91498 A39 1.90322 0.00000 -0.00010 -0.00005 -0.00015 1.90308 A40 1.97510 -0.00002 0.00001 -0.00019 -0.00019 1.97491 A41 1.96752 0.00000 0.00000 0.00011 0.00011 1.96764 A42 1.82377 0.00001 0.00003 0.00002 0.00005 1.82382 A43 1.87940 0.00001 0.00007 0.00010 0.00017 1.87957 A44 1.91661 -0.00002 -0.00006 -0.00004 -0.00011 1.91650 A45 2.11764 0.00001 0.00005 -0.00002 0.00004 2.11768 A46 2.24889 0.00001 0.00001 0.00006 0.00007 2.24896 A47 1.91661 -0.00002 -0.00006 -0.00004 -0.00011 1.91650 A48 2.11764 0.00001 0.00005 -0.00002 0.00004 2.11768 A49 2.24889 0.00001 0.00001 0.00006 0.00007 2.24896 D1 -3.12650 0.00000 0.00001 0.00005 0.00006 -3.12645 D2 1.01243 -0.00001 -0.00001 -0.00009 -0.00010 1.01232 D3 -1.02201 0.00000 0.00000 -0.00003 -0.00003 -1.02204 D4 0.03085 0.00000 -0.00007 0.00006 -0.00002 0.03083 D5 -2.11341 -0.00001 -0.00009 -0.00008 -0.00017 -2.11358 D6 2.13534 0.00000 -0.00008 -0.00002 -0.00010 2.13523 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12536 0.00000 -0.00009 0.00001 -0.00007 -3.12543 D9 3.12536 0.00000 0.00009 -0.00001 0.00007 3.12543 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95954 0.00001 0.00001 0.00009 0.00010 -0.95944 D12 -3.09795 0.00001 -0.00003 0.00018 0.00015 -3.09781 D13 1.15629 0.00001 -0.00001 0.00016 0.00015 1.15644 D14 -3.12767 0.00000 -0.00002 -0.00002 -0.00004 -3.12771 D15 1.01711 0.00000 -0.00006 0.00007 0.00001 1.01711 D16 -1.01184 0.00000 -0.00004 0.00005 0.00001 -1.01183 D17 1.04866 0.00000 0.00001 -0.00002 -0.00001 1.04865 D18 -1.08975 0.00000 -0.00003 0.00006 0.00004 -1.08971 D19 -3.11869 0.00000 -0.00001 0.00005 0.00004 -3.11865 D20 0.97003 0.00000 -0.00001 0.00002 0.00001 0.97004 D21 -1.19273 0.00000 0.00006 -0.00010 -0.00005 -1.19278 D22 2.99927 0.00000 0.00003 -0.00007 -0.00004 2.99923 D23 3.11260 0.00000 0.00001 -0.00003 -0.00002 3.11259 D24 0.94984 0.00000 0.00008 -0.00015 -0.00007 0.94977 D25 -1.14134 0.00000 0.00005 -0.00011 -0.00006 -1.14140 D26 -1.05100 0.00000 0.00000 0.00002 0.00002 -1.05098 D27 3.06942 0.00000 0.00006 -0.00009 -0.00003 3.06939 D28 0.97824 0.00001 0.00004 -0.00006 -0.00002 0.97822 D29 3.12650 0.00000 -0.00001 -0.00005 -0.00006 3.12645 D30 -0.03085 0.00000 0.00007 -0.00006 0.00002 -0.03083 D31 -1.01243 0.00001 0.00001 0.00009 0.00010 -1.01232 D32 2.11341 0.00001 0.00009 0.00008 0.00017 2.11358 D33 1.02201 0.00000 0.00000 0.00003 0.00003 1.02204 D34 -2.13534 0.00000 0.00008 0.00002 0.00010 -2.13523 D35 3.09795 -0.00001 0.00003 -0.00018 -0.00015 3.09781 D36 -1.15629 -0.00001 0.00001 -0.00016 -0.00015 -1.15644 D37 0.95954 -0.00001 -0.00001 -0.00009 -0.00010 0.95944 D38 -1.01711 0.00000 0.00006 -0.00007 -0.00001 -1.01711 D39 1.01184 0.00000 0.00004 -0.00005 -0.00001 1.01183 D40 3.12767 0.00000 0.00002 0.00002 0.00004 3.12771 D41 1.08975 0.00000 0.00003 -0.00006 -0.00004 1.08971 D42 3.11869 0.00000 0.00001 -0.00005 -0.00004 3.11865 D43 -1.04866 0.00000 -0.00001 0.00002 0.00001 -1.04865 D44 -0.97003 0.00000 0.00001 -0.00002 -0.00001 -0.97004 D45 1.19273 0.00000 -0.00006 0.00010 0.00005 1.19278 D46 -2.99927 0.00000 -0.00003 0.00007 0.00004 -2.99923 D47 -3.11260 0.00000 -0.00001 0.00003 0.00002 -3.11259 D48 -0.94984 0.00000 -0.00008 0.00015 0.00007 -0.94977 D49 1.14134 0.00000 -0.00005 0.00011 0.00006 1.14140 D50 1.05100 0.00000 0.00000 -0.00002 -0.00002 1.05098 D51 -3.06942 0.00000 -0.00006 0.00009 0.00003 -3.06939 D52 -0.97824 -0.00001 -0.00004 0.00006 0.00002 -0.97822 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12375 0.00000 0.00005 -0.00010 -0.00006 2.12369 D55 -2.09321 0.00000 0.00003 -0.00008 -0.00005 -2.09326 D56 -2.12375 0.00000 -0.00005 0.00010 0.00006 -2.12369 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06622 0.00000 -0.00002 0.00002 0.00001 2.06623 D59 2.09321 0.00000 -0.00003 0.00008 0.00005 2.09326 D60 -2.06622 0.00000 0.00002 -0.00002 -0.00001 -2.06623 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00528 -0.00001 -0.00020 -0.00043 -0.00062 -0.00591 D63 -3.13740 0.00000 -0.00008 -0.00037 -0.00046 -3.13785 D64 0.00528 0.00001 0.00020 0.00043 0.00062 0.00591 D65 3.13740 0.00000 0.00008 0.00037 0.00046 3.13785 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12472 0.00000 -0.00013 0.00003 -0.00010 2.12462 D68 -2.12266 0.00001 -0.00002 0.00021 0.00018 -2.12248 D69 -2.12472 0.00000 0.00013 -0.00003 0.00010 -2.12462 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03581 0.00001 0.00010 0.00018 0.00028 2.03609 D72 2.12266 -0.00001 0.00002 -0.00021 -0.00018 2.12248 D73 -2.03581 -0.00001 -0.00010 -0.00018 -0.00028 -2.03609 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.07944 -0.00001 -0.00010 -0.00032 -0.00042 2.07903 D76 -1.05176 0.00000 0.00003 -0.00026 -0.00023 -1.05199 D77 -0.00307 0.00000 -0.00011 -0.00025 -0.00036 -0.00344 D78 -3.13427 0.00000 0.00001 -0.00019 -0.00018 -3.13445 D79 -2.09897 -0.00001 -0.00017 -0.00043 -0.00060 -2.09957 D80 1.05301 -0.00001 -0.00004 -0.00037 -0.00042 1.05259 D81 -2.07944 0.00001 0.00010 0.00032 0.00042 -2.07903 D82 1.05176 0.00000 -0.00003 0.00026 0.00023 1.05199 D83 0.00307 0.00000 0.00011 0.00025 0.00036 0.00344 D84 3.13427 0.00000 -0.00001 0.00019 0.00018 3.13445 D85 2.09897 0.00001 0.00017 0.00043 0.00060 2.09957 D86 -1.05301 0.00001 0.00004 0.00037 0.00042 -1.05259 Item Value Threshold Converged? Maximum Force 0.000127 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001077 0.000060 NO RMS Displacement 0.000135 0.000040 NO Predicted change in Energy=-7.629332D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330432 0.669451 -0.694126 2 6 0 1.115191 1.297030 -0.042627 3 6 0 1.115191 -1.297031 -0.042627 4 6 0 2.330432 -0.669451 -0.694126 5 1 0 3.130262 1.278462 -1.106421 6 1 0 3.130262 -1.278463 -1.106421 7 1 0 1.130624 -2.389321 -0.068170 8 1 0 1.130625 2.389320 -0.068170 9 6 0 1.043867 -0.777708 1.421715 10 1 0 0.149602 -1.175597 1.915174 11 1 0 1.904043 -1.166950 1.974442 12 6 0 1.043867 0.777707 1.421715 13 1 0 0.149602 1.175597 1.915174 14 1 0 1.904043 1.166950 1.974442 15 8 0 -2.152634 0.000000 0.177505 16 6 0 -0.130047 -0.769891 -0.824981 17 6 0 -0.130047 0.769891 -0.824981 18 1 0 -0.122848 -1.192888 -1.834318 19 1 0 -0.122847 1.192888 -1.834318 20 6 0 -1.450572 1.150592 -0.173748 21 8 0 -1.890641 2.241562 0.050701 22 6 0 -1.450573 -1.150592 -0.173748 23 8 0 -1.890641 -2.241562 0.050701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514965 0.000000 3 C 2.401731 2.594061 0.000000 4 C 1.338902 2.401731 1.514965 0.000000 5 H 1.086559 2.278708 3.438798 2.145712 0.000000 6 H 2.145712 3.438798 2.278708 1.086559 2.556925 7 H 3.344763 3.686472 1.092698 2.188449 4.304549 8 H 2.188449 1.092698 3.686472 3.344763 2.512075 9 C 2.868153 2.540457 1.555340 2.478660 3.869412 10 H 3.868936 3.298368 2.186342 3.438117 4.902732 11 H 3.267328 3.280557 2.169741 2.747830 4.120118 12 C 2.478660 1.555340 2.540457 2.868153 3.315912 13 H 3.438117 2.186342 3.298368 3.868936 4.245580 14 H 2.747830 2.169741 3.280557 3.267328 3.317795 15 O 4.615819 3.522701 3.522701 4.615819 5.584972 16 C 2.853556 2.536702 1.562232 2.466002 3.860644 17 C 2.466002 1.562232 2.536702 2.853556 3.311716 18 H 3.284345 3.307959 2.180308 2.755468 4.149715 19 H 2.755468 2.180308 3.307959 3.284345 3.334648 20 C 3.846854 2.573282 3.548407 4.228397 4.676566 21 O 4.565496 3.152122 4.643853 5.181333 5.241751 22 C 4.228397 3.548407 2.573282 3.846854 5.268228 23 O 5.181333 4.643853 3.152122 4.565496 6.240109 6 7 8 9 10 6 H 0.000000 7 H 2.512075 0.000000 8 H 4.304549 4.778641 0.000000 9 C 3.315912 2.196493 3.501050 0.000000 10 H 4.245580 2.523724 4.195795 1.096142 0.000000 11 H 3.317795 2.502924 4.173428 1.094038 1.755463 12 C 3.869412 3.501050 2.196493 1.555415 2.204226 13 H 4.902732 4.195795 2.523724 2.204226 2.351195 14 H 4.120118 4.173428 2.502924 2.197067 2.927303 15 O 5.584972 4.068046 4.068046 3.517173 3.114773 16 C 3.311716 2.187374 3.484634 2.534912 2.784106 17 C 3.860644 3.484634 2.187374 2.969979 3.372176 18 H 3.334648 2.474252 4.186011 3.483583 3.759417 19 H 4.149715 4.186011 2.474252 3.980732 4.443269 20 C 5.268228 4.382317 2.864991 3.533563 3.512166 21 O 6.240109 5.530573 3.027211 4.427979 4.394977 22 C 4.676566 2.864991 4.382317 2.984422 2.631497 23 O 5.241751 3.027211 5.530573 3.554418 2.962285 11 12 13 14 15 11 H 0.000000 12 C 2.197067 0.000000 13 H 2.927303 1.096142 0.000000 14 H 2.333900 1.094038 1.755463 0.000000 15 O 4.587743 3.517173 3.114773 4.587743 0.000000 16 C 3.483094 2.969979 3.372176 3.965557 2.385072 17 C 3.965557 2.534912 2.784106 3.483094 2.385072 18 H 4.314581 3.980732 4.443269 4.917700 3.096845 19 H 4.917700 3.483583 3.759417 4.314581 3.096845 20 C 4.608597 2.984422 2.631497 3.983520 1.392886 21 O 5.451454 3.554418 2.962285 4.388074 2.260380 22 C 3.983520 3.533563 3.512166 4.608597 1.392886 23 O 4.388074 4.427979 4.394977 5.451454 2.260380 16 17 18 19 20 16 C 0.000000 17 C 1.539782 0.000000 18 H 1.094413 2.207106 0.000000 19 H 2.207106 1.094413 2.385777 0.000000 20 C 2.419948 1.520797 3.164213 2.126531 0.000000 21 O 3.596576 2.456079 4.298120 2.788925 1.197603 22 C 1.520797 2.419948 2.126531 3.164213 2.301184 23 O 2.456079 3.596576 2.788925 4.298120 3.427936 21 22 23 21 O 0.000000 22 C 3.427936 0.000000 23 O 4.483123 1.197603 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683655 2.336174 -0.669451 2 6 0 0.038877 1.117354 -1.297030 3 6 0 0.038877 1.117354 1.297030 4 6 0 0.683655 2.336174 0.669451 5 1 0 1.091527 3.138268 -1.278463 6 1 0 1.091527 3.138268 1.278463 7 1 0 0.064334 1.132928 2.389320 8 1 0 0.064334 1.132928 -2.389320 9 6 0 -1.425049 1.037944 0.777707 10 1 0 -1.913561 0.140968 1.175597 11 1 0 -1.982517 1.895055 1.166950 12 6 0 -1.425049 1.037944 -0.777707 13 1 0 -1.913561 0.140968 -1.175597 14 1 0 -1.982517 1.895055 -1.166950 15 8 0 -0.163205 -2.151637 0.000000 16 6 0 0.828095 -0.123545 0.769891 17 6 0 0.828095 -0.123545 -0.769891 18 1 0 1.837378 -0.110772 1.192888 19 1 0 1.837378 -0.110772 -1.192888 20 6 0 0.184165 -1.447647 -1.150592 21 8 0 -0.037850 -1.888948 -2.241562 22 6 0 0.184165 -1.447647 1.150592 23 8 0 -0.037850 -1.888948 2.241562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2704047 0.9076619 0.6737080 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4794827155 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755778440 A.U. after 9 cycles NFock= 9 Conv=0.55D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003659 0.000006407 0.000000174 2 6 0.000012302 -0.000009380 0.000018046 3 6 0.000012302 0.000009380 0.000018046 4 6 -0.000003659 -0.000006407 0.000000174 5 1 0.000001286 0.000000342 -0.000002622 6 1 0.000001286 -0.000000342 -0.000002622 7 1 -0.000001662 -0.000003301 -0.000001790 8 1 -0.000001662 0.000003301 -0.000001790 9 6 0.000000678 -0.000005546 -0.000007888 10 1 -0.000001258 -0.000000393 0.000003883 11 1 0.000002636 0.000000793 0.000001712 12 6 0.000000678 0.000005546 -0.000007888 13 1 -0.000001258 0.000000393 0.000003883 14 1 0.000002636 -0.000000793 0.000001712 15 8 0.000003226 0.000000000 0.000013960 16 6 -0.000000430 0.000027153 -0.000024494 17 6 -0.000000430 -0.000027153 -0.000024494 18 1 0.000000562 -0.000002546 0.000002592 19 1 0.000000562 0.000002546 0.000002592 20 6 -0.000001354 -0.000011886 0.000002089 21 8 -0.000010715 0.000020742 0.000001317 22 6 -0.000001354 0.000011886 0.000002089 23 8 -0.000010715 -0.000020742 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027153 RMS 0.000009190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022912 RMS 0.000004039 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.33D-08 DEPred=-7.63D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.01D-03 DXMaxT set to 2.24D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00943 0.01018 0.01223 Eigenvalues --- 0.01714 0.01948 0.01960 0.02830 0.03083 Eigenvalues --- 0.03508 0.03707 0.04141 0.04382 0.04404 Eigenvalues --- 0.04902 0.05000 0.05120 0.05139 0.05344 Eigenvalues --- 0.05685 0.06458 0.07564 0.07764 0.07770 Eigenvalues --- 0.07872 0.08551 0.08711 0.09452 0.10555 Eigenvalues --- 0.12118 0.15689 0.15798 0.16008 0.19105 Eigenvalues --- 0.20274 0.22875 0.23917 0.24592 0.24999 Eigenvalues --- 0.25505 0.25774 0.26052 0.27957 0.28133 Eigenvalues --- 0.29600 0.30972 0.33014 0.35356 0.35402 Eigenvalues --- 0.35619 0.35626 0.35649 0.35778 0.35791 Eigenvalues --- 0.35830 0.36568 0.36715 0.41328 0.51509 Eigenvalues --- 0.55760 1.15568 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24241 -0.26167 0.01511 0.00139 0.00276 Iteration 1 RMS(Cart)= 0.00006309 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86287 0.00000 -0.00002 0.00000 -0.00002 2.86285 R2 2.53016 0.00000 0.00001 0.00000 0.00001 2.53017 R3 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R4 2.06490 0.00000 0.00001 0.00000 0.00001 2.06491 R5 2.93917 0.00000 -0.00001 -0.00001 -0.00002 2.93915 R6 2.95219 0.00002 0.00003 0.00007 0.00010 2.95229 R7 2.86287 0.00000 -0.00002 0.00000 -0.00002 2.86285 R8 2.06490 0.00000 0.00001 0.00000 0.00001 2.06491 R9 2.93917 0.00000 -0.00001 -0.00001 -0.00002 2.93915 R10 2.95219 0.00002 0.00003 0.00007 0.00010 2.95229 R11 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R12 2.07141 0.00000 0.00001 0.00000 0.00001 2.07142 R13 2.06743 0.00000 0.00001 0.00000 0.00001 2.06744 R14 2.93931 0.00000 0.00001 -0.00001 0.00000 2.93931 R15 2.07141 0.00000 0.00001 0.00000 0.00001 2.07142 R16 2.06743 0.00000 0.00001 0.00000 0.00001 2.06744 R17 2.63217 0.00000 0.00001 0.00002 0.00003 2.63220 R18 2.63217 0.00000 0.00001 0.00002 0.00003 2.63220 R19 2.90977 -0.00002 -0.00001 -0.00007 -0.00007 2.90969 R20 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06813 R21 2.87389 0.00001 0.00002 0.00003 0.00005 2.87394 R22 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06813 R23 2.87389 0.00001 0.00002 0.00003 0.00005 2.87394 R24 2.26314 0.00002 -0.00002 0.00002 -0.00001 2.26314 R25 2.26314 0.00002 -0.00002 0.00002 -0.00001 2.26314 A1 1.99792 0.00000 0.00001 -0.00002 -0.00001 1.99791 A2 2.11937 0.00000 0.00000 0.00003 0.00002 2.11939 A3 2.16578 0.00000 -0.00001 0.00000 -0.00001 2.16577 A4 1.97438 0.00000 0.00001 -0.00001 0.00000 1.97438 A5 1.87900 0.00000 0.00001 0.00001 0.00003 1.87903 A6 1.85902 0.00000 -0.00002 0.00000 -0.00002 1.85900 A7 1.93524 0.00000 0.00002 -0.00001 0.00001 1.93524 A8 1.91437 0.00000 -0.00001 -0.00004 -0.00005 1.91432 A9 1.89893 0.00000 -0.00001 0.00004 0.00003 1.89896 A10 1.97438 0.00000 0.00001 -0.00001 0.00000 1.97438 A11 1.87900 0.00000 0.00001 0.00001 0.00003 1.87903 A12 1.85902 0.00000 -0.00002 0.00000 -0.00002 1.85900 A13 1.93524 0.00000 0.00002 -0.00001 0.00001 1.93524 A14 1.91437 0.00000 -0.00001 -0.00004 -0.00005 1.91432 A15 1.89893 0.00000 -0.00001 0.00004 0.00003 1.89896 A16 1.99792 0.00000 0.00001 -0.00002 -0.00001 1.99791 A17 2.16578 0.00000 -0.00001 0.00000 -0.00001 2.16577 A18 2.11937 0.00000 0.00000 0.00003 0.00002 2.11939 A19 1.91777 0.00000 -0.00001 0.00005 0.00003 1.91780 A20 1.89738 0.00000 0.00001 0.00000 0.00001 1.89739 A21 1.91123 0.00000 0.00001 -0.00002 -0.00001 1.91122 A22 1.85965 0.00000 0.00001 -0.00001 -0.00001 1.85964 A23 1.94227 0.00000 -0.00001 0.00001 0.00000 1.94227 A24 1.93455 0.00000 0.00000 -0.00003 -0.00002 1.93453 A25 1.91123 0.00000 0.00001 -0.00002 -0.00001 1.91122 A26 1.91777 0.00000 -0.00001 0.00005 0.00003 1.91780 A27 1.89738 0.00000 0.00001 0.00000 0.00001 1.89739 A28 1.94227 0.00000 -0.00001 0.00001 0.00000 1.94227 A29 1.93455 0.00000 0.00000 -0.00003 -0.00002 1.93453 A30 1.85965 0.00000 0.00001 -0.00001 -0.00001 1.85964 A31 1.94412 0.00000 0.00002 -0.00001 0.00001 1.94413 A32 1.91498 0.00000 0.00000 -0.00002 -0.00001 1.91497 A33 1.90308 0.00000 -0.00002 0.00000 -0.00002 1.90306 A34 1.97491 0.00000 -0.00005 -0.00003 -0.00007 1.97484 A35 1.96764 0.00000 0.00003 0.00003 0.00005 1.96769 A36 1.82382 0.00000 0.00001 0.00001 0.00002 1.82383 A37 1.87957 0.00000 0.00003 0.00001 0.00004 1.87961 A38 1.91498 0.00000 0.00000 -0.00002 -0.00001 1.91497 A39 1.90308 0.00000 -0.00002 0.00000 -0.00002 1.90306 A40 1.97491 0.00000 -0.00005 -0.00003 -0.00007 1.97484 A41 1.96764 0.00000 0.00003 0.00003 0.00005 1.96769 A42 1.82382 0.00000 0.00001 0.00001 0.00002 1.82383 A43 1.87957 0.00000 0.00003 0.00001 0.00004 1.87961 A44 1.91650 0.00000 -0.00002 -0.00001 -0.00002 1.91648 A45 2.11768 0.00000 0.00000 0.00001 0.00001 2.11768 A46 2.24896 0.00000 0.00001 0.00000 0.00001 2.24897 A47 1.91650 0.00000 -0.00002 -0.00001 -0.00002 1.91648 A48 2.11768 0.00000 0.00000 0.00001 0.00001 2.11768 A49 2.24896 0.00000 0.00001 0.00000 0.00001 2.24897 D1 -3.12645 0.00000 0.00001 0.00002 0.00003 -3.12642 D2 1.01232 0.00000 -0.00002 0.00003 0.00000 1.01233 D3 -1.02204 0.00000 -0.00001 -0.00003 -0.00004 -1.02208 D4 0.03083 0.00000 0.00001 -0.00002 -0.00001 0.03082 D5 -2.11358 0.00000 -0.00003 -0.00001 -0.00004 -2.11362 D6 2.13523 0.00000 -0.00001 -0.00007 -0.00008 2.13515 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12543 0.00000 -0.00001 -0.00004 -0.00005 -3.12548 D9 3.12543 0.00000 0.00001 0.00004 0.00005 3.12548 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95944 0.00000 0.00002 -0.00003 -0.00001 -0.95945 D12 -3.09781 0.00000 0.00004 -0.00006 -0.00002 -3.09783 D13 1.15644 0.00000 0.00004 -0.00007 -0.00004 1.15640 D14 -3.12771 0.00000 -0.00001 -0.00002 -0.00003 -3.12774 D15 1.01711 0.00000 0.00001 -0.00006 -0.00004 1.01707 D16 -1.01183 0.00000 0.00001 -0.00007 -0.00006 -1.01189 D17 1.04865 0.00000 0.00000 0.00001 0.00000 1.04866 D18 -1.08971 0.00000 0.00001 -0.00003 -0.00001 -1.08972 D19 -3.11865 0.00000 0.00001 -0.00004 -0.00003 -3.11868 D20 0.97004 0.00000 0.00000 0.00003 0.00004 0.97007 D21 -1.19278 0.00000 -0.00002 0.00001 -0.00001 -1.19279 D22 2.99923 0.00000 -0.00001 0.00002 0.00000 2.99924 D23 3.11259 0.00000 -0.00001 0.00001 0.00000 3.11259 D24 0.94977 0.00000 -0.00003 -0.00002 -0.00005 0.94973 D25 -1.14140 0.00000 -0.00002 -0.00001 -0.00003 -1.14144 D26 -1.05098 0.00000 0.00000 -0.00001 0.00000 -1.05098 D27 3.06939 0.00000 -0.00002 -0.00003 -0.00005 3.06934 D28 0.97822 0.00000 -0.00001 -0.00002 -0.00003 0.97818 D29 3.12645 0.00000 -0.00001 -0.00002 -0.00003 3.12642 D30 -0.03083 0.00000 -0.00001 0.00002 0.00001 -0.03082 D31 -1.01232 0.00000 0.00002 -0.00003 0.00000 -1.01233 D32 2.11358 0.00000 0.00003 0.00001 0.00004 2.11362 D33 1.02204 0.00000 0.00001 0.00003 0.00004 1.02208 D34 -2.13523 0.00000 0.00001 0.00007 0.00008 -2.13515 D35 3.09781 0.00000 -0.00004 0.00006 0.00002 3.09783 D36 -1.15644 0.00000 -0.00004 0.00007 0.00004 -1.15640 D37 0.95944 0.00000 -0.00002 0.00003 0.00001 0.95945 D38 -1.01711 0.00000 -0.00001 0.00006 0.00004 -1.01707 D39 1.01183 0.00000 -0.00001 0.00007 0.00006 1.01189 D40 3.12771 0.00000 0.00001 0.00002 0.00003 3.12774 D41 1.08971 0.00000 -0.00001 0.00003 0.00001 1.08972 D42 3.11865 0.00000 -0.00001 0.00004 0.00003 3.11868 D43 -1.04865 0.00000 0.00000 -0.00001 0.00000 -1.04866 D44 -0.97004 0.00000 0.00000 -0.00003 -0.00004 -0.97007 D45 1.19278 0.00000 0.00002 -0.00001 0.00001 1.19279 D46 -2.99923 0.00000 0.00001 -0.00002 0.00000 -2.99924 D47 -3.11259 0.00000 0.00001 -0.00001 0.00000 -3.11259 D48 -0.94977 0.00000 0.00003 0.00002 0.00005 -0.94973 D49 1.14140 0.00000 0.00002 0.00001 0.00003 1.14144 D50 1.05098 0.00000 0.00000 0.00001 0.00000 1.05098 D51 -3.06939 0.00000 0.00002 0.00003 0.00005 -3.06934 D52 -0.97822 0.00000 0.00001 0.00002 0.00003 -0.97818 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12369 0.00000 -0.00002 0.00006 0.00003 2.12373 D55 -2.09326 0.00000 -0.00002 0.00003 0.00001 -2.09325 D56 -2.12369 0.00000 0.00002 -0.00006 -0.00003 -2.12373 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06623 0.00000 0.00000 -0.00003 -0.00002 2.06621 D59 2.09326 0.00000 0.00002 -0.00003 -0.00001 2.09325 D60 -2.06623 0.00000 0.00000 0.00003 0.00002 -2.06621 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00591 0.00000 -0.00013 -0.00024 -0.00037 -0.00628 D63 -3.13785 0.00000 -0.00009 -0.00026 -0.00035 -3.13820 D64 0.00591 0.00000 0.00013 0.00024 0.00037 0.00628 D65 3.13785 0.00000 0.00009 0.00026 0.00035 3.13820 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12462 0.00000 -0.00001 0.00001 0.00000 2.12461 D68 -2.12248 0.00000 0.00005 0.00004 0.00008 -2.12239 D69 -2.12462 0.00000 0.00001 -0.00001 0.00000 -2.12461 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03609 0.00000 0.00005 0.00003 0.00009 2.03618 D72 2.12248 0.00000 -0.00005 -0.00004 -0.00008 2.12239 D73 -2.03609 0.00000 -0.00005 -0.00003 -0.00009 -2.03618 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.07903 0.00000 -0.00009 -0.00017 -0.00026 2.07876 D76 -1.05199 0.00000 -0.00005 -0.00019 -0.00024 -1.05223 D77 -0.00344 0.00000 -0.00008 -0.00014 -0.00022 -0.00366 D78 -3.13445 0.00000 -0.00003 -0.00016 -0.00019 -3.13464 D79 -2.09957 0.00000 -0.00013 -0.00018 -0.00031 -2.09988 D80 1.05259 0.00000 -0.00008 -0.00020 -0.00028 1.05231 D81 -2.07903 0.00000 0.00009 0.00017 0.00026 -2.07876 D82 1.05199 0.00000 0.00005 0.00019 0.00024 1.05223 D83 0.00344 0.00000 0.00008 0.00014 0.00022 0.00366 D84 3.13445 0.00000 0.00003 0.00016 0.00019 3.13464 D85 2.09957 0.00000 0.00013 0.00018 0.00031 2.09988 D86 -1.05259 0.00000 0.00008 0.00020 0.00028 -1.05231 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000562 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-1.024807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330436 0.669453 -0.694113 2 6 0 1.115199 1.297011 -0.042609 3 6 0 1.115199 -1.297011 -0.042609 4 6 0 2.330436 -0.669454 -0.694113 5 1 0 3.130252 1.278459 -1.106453 6 1 0 3.130252 -1.278460 -1.106453 7 1 0 1.130604 -2.389306 -0.068172 8 1 0 1.130604 2.389305 -0.068172 9 6 0 1.043856 -0.777707 1.421729 10 1 0 0.149598 -1.175598 1.915210 11 1 0 1.904042 -1.166928 1.974465 12 6 0 1.043857 0.777707 1.421729 13 1 0 0.149598 1.175598 1.915210 14 1 0 1.904042 1.166928 1.974465 15 8 0 -2.152491 0.000000 0.177802 16 6 0 -0.130057 -0.769872 -0.825041 17 6 0 -0.130057 0.769872 -0.825041 18 1 0 -0.122817 -1.192923 -1.834352 19 1 0 -0.122817 1.192923 -1.834352 20 6 0 -1.450569 1.150605 -0.173740 21 8 0 -1.890702 2.241575 0.050567 22 6 0 -1.450569 -1.150605 -0.173740 23 8 0 -1.890702 -2.241575 0.050567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514954 0.000000 3 C 2.401716 2.594022 0.000000 4 C 1.338907 2.401716 1.514954 0.000000 5 H 1.086563 2.278716 3.438786 2.145716 0.000000 6 H 2.145716 3.438786 2.278716 1.086563 2.556919 7 H 3.344758 3.686437 1.092702 2.188444 4.304546 8 H 2.188444 1.092702 3.686437 3.344758 2.512090 9 C 2.868161 2.540439 1.555331 2.478668 3.869441 10 H 3.868958 3.298369 2.186363 3.438139 4.902769 11 H 3.267325 3.280527 2.169742 2.747835 4.120141 12 C 2.478668 1.555331 2.540439 2.868161 3.315947 13 H 3.438139 2.186363 3.298369 3.868958 4.245624 14 H 2.747835 2.169742 3.280527 3.267325 3.317843 15 O 4.615738 3.522587 3.522587 4.615738 5.584903 16 C 2.853563 2.536704 1.562286 2.466019 3.860631 17 C 2.466019 1.562286 2.536704 2.853563 3.311717 18 H 3.284364 3.307990 2.180335 2.755470 4.149703 19 H 2.755470 2.180335 3.307990 3.284364 3.334609 20 C 3.846855 2.573285 3.548406 4.228404 4.676561 21 O 4.565536 3.152194 4.643890 5.181374 5.241781 22 C 4.228404 3.548406 2.573285 3.846855 5.268229 23 O 5.181374 4.643890 3.152194 4.565536 6.240138 6 7 8 9 10 6 H 0.000000 7 H 2.512090 0.000000 8 H 4.304546 4.778611 0.000000 9 C 3.315947 2.196492 3.501042 0.000000 10 H 4.245624 2.523739 4.195797 1.096147 0.000000 11 H 3.317843 2.502953 4.173412 1.094042 1.755466 12 C 3.869441 3.501042 2.196492 1.555414 2.204228 13 H 4.902769 4.195797 2.523739 2.204228 2.351196 14 H 4.120141 4.173412 2.502953 2.197053 2.927288 15 O 5.584903 4.067923 4.067923 3.516934 3.114519 16 C 3.311717 2.187392 3.484612 2.534978 2.784205 17 C 3.860631 3.484612 2.187392 2.970026 3.372245 18 H 3.334609 2.474225 4.186027 3.483618 3.759484 19 H 4.149703 4.186027 2.474225 3.980776 4.443345 20 C 5.268229 4.382301 2.864957 3.533563 3.512188 21 O 6.240138 5.530592 3.027246 4.428068 4.395087 22 C 4.676561 2.864957 4.382301 2.984415 2.631515 23 O 5.241781 3.027246 5.530592 3.554523 2.962435 11 12 13 14 15 11 H 0.000000 12 C 2.197053 0.000000 13 H 2.927288 1.096147 0.000000 14 H 2.333856 1.094042 1.755466 0.000000 15 O 4.587503 3.516934 3.114519 4.587503 0.000000 16 C 3.483166 2.970026 3.372245 3.965600 2.385086 17 C 3.965600 2.534978 2.784205 3.483166 2.385086 18 H 4.314617 3.980776 4.443345 4.917737 3.096999 19 H 4.917737 3.483618 3.759484 4.314617 3.096999 20 C 4.608596 2.984415 2.631515 3.983525 1.392899 21 O 5.451547 3.554523 2.962435 4.388204 2.260394 22 C 3.983525 3.533563 3.512188 4.608596 1.392899 23 O 4.388204 4.428068 4.395087 5.451547 2.260394 16 17 18 19 20 16 C 0.000000 17 C 1.539744 0.000000 18 H 1.094410 2.207108 0.000000 19 H 2.207108 1.094410 2.385847 0.000000 20 C 2.419954 1.520824 3.164282 2.126581 0.000000 21 O 3.596578 2.456109 4.298152 2.788908 1.197600 22 C 1.520824 2.419954 2.126581 3.164282 2.301210 23 O 2.456109 3.596578 2.788908 4.298152 3.427961 21 22 23 21 O 0.000000 22 C 3.427961 0.000000 23 O 4.483150 1.197600 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683637 2.336179 -0.669454 2 6 0 0.038857 1.117361 -1.297011 3 6 0 0.038857 1.117361 1.297011 4 6 0 0.683637 2.336179 0.669454 5 1 0 1.091551 3.138261 -1.278460 6 1 0 1.091551 3.138261 1.278460 7 1 0 0.064334 1.132907 2.389305 8 1 0 0.064334 1.132907 -2.389305 9 6 0 -1.425065 1.037929 0.777707 10 1 0 -1.913596 0.140957 1.175598 11 1 0 -1.982544 1.895047 1.166928 12 6 0 -1.425065 1.037929 -0.777707 13 1 0 -1.913596 0.140957 -1.175598 14 1 0 -1.982544 1.895047 -1.166928 15 8 0 -0.163496 -2.151497 0.000000 16 6 0 0.828158 -0.123553 0.769872 17 6 0 0.828158 -0.123553 -0.769872 18 1 0 1.837413 -0.110737 1.192923 19 1 0 1.837413 -0.110737 -1.192923 20 6 0 0.184162 -1.447644 -1.150605 21 8 0 -0.037709 -1.889009 -2.241575 22 6 0 0.184162 -1.447644 1.150605 23 8 0 -0.037709 -1.889009 2.241575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703869 0.9076578 0.6737095 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4769125469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755778453 A.U. after 8 cycles NFock= 8 Conv=0.72D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000392 -0.000000671 -0.000001329 2 6 -0.000000727 -0.000000331 0.000005847 3 6 -0.000000727 0.000000331 0.000005847 4 6 0.000000392 0.000000671 -0.000001329 5 1 -0.000001298 0.000000105 -0.000000610 6 1 -0.000001298 -0.000000105 -0.000000610 7 1 -0.000000494 -0.000000773 -0.000000720 8 1 -0.000000494 0.000000773 -0.000000720 9 6 -0.000000033 -0.000003814 -0.000003935 10 1 0.000000736 0.000000095 0.000000091 11 1 0.000000438 -0.000000484 -0.000001130 12 6 -0.000000033 0.000003814 -0.000003935 13 1 0.000000736 -0.000000095 0.000000091 14 1 0.000000438 0.000000484 -0.000001130 15 8 0.000003032 0.000000000 0.000004832 16 6 0.000002028 0.000004864 -0.000004245 17 6 0.000002028 -0.000004864 -0.000004245 18 1 -0.000000791 -0.000001842 0.000002184 19 1 -0.000000791 0.000001842 0.000002184 20 6 0.000007685 -0.000027438 -0.000001644 21 8 -0.000009450 0.000020701 0.000003075 22 6 0.000007685 0.000027438 -0.000001644 23 8 -0.000009450 -0.000020701 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027438 RMS 0.000006562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022740 RMS 0.000002761 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.31D-08 DEPred=-1.02D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.21D-03 DXMaxT set to 2.24D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00700 0.00943 0.01218 Eigenvalues --- 0.01714 0.01960 0.01966 0.02822 0.03083 Eigenvalues --- 0.03509 0.03722 0.04141 0.04366 0.04404 Eigenvalues --- 0.04902 0.05039 0.05136 0.05139 0.05375 Eigenvalues --- 0.05685 0.06456 0.07564 0.07764 0.07810 Eigenvalues --- 0.07872 0.08627 0.08783 0.09447 0.10555 Eigenvalues --- 0.12114 0.15797 0.15835 0.16008 0.19105 Eigenvalues --- 0.20855 0.22743 0.23917 0.24707 0.24998 Eigenvalues --- 0.25638 0.26043 0.26052 0.27957 0.29376 Eigenvalues --- 0.29600 0.31148 0.32422 0.35356 0.35403 Eigenvalues --- 0.35619 0.35635 0.35649 0.35791 0.35814 Eigenvalues --- 0.36045 0.36568 0.36978 0.42984 0.51509 Eigenvalues --- 0.56506 1.10384 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.32400 -0.29841 -0.04788 0.02238 -0.00009 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.73D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86285 0.00000 -0.00001 0.00001 0.00000 2.86285 R2 2.53017 0.00000 0.00001 0.00000 0.00000 2.53017 R3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R4 2.06491 0.00000 0.00001 0.00000 0.00000 2.06491 R5 2.93915 0.00000 -0.00001 -0.00002 -0.00002 2.93913 R6 2.95229 0.00000 0.00002 -0.00001 0.00002 2.95231 R7 2.86285 0.00000 -0.00001 0.00001 0.00000 2.86285 R8 2.06491 0.00000 0.00001 0.00000 0.00000 2.06491 R9 2.93915 0.00000 -0.00001 -0.00002 -0.00002 2.93913 R10 2.95229 0.00000 0.00002 -0.00001 0.00002 2.95231 R11 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.07142 0.00000 0.00001 -0.00001 0.00000 2.07142 R13 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06744 R14 2.93931 0.00000 0.00000 0.00001 0.00002 2.93932 R15 2.07142 0.00000 0.00001 -0.00001 0.00000 2.07142 R16 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06744 R17 2.63220 0.00000 0.00002 -0.00002 -0.00001 2.63219 R18 2.63220 0.00000 0.00002 -0.00002 -0.00001 2.63219 R19 2.90969 0.00000 -0.00002 0.00000 -0.00002 2.90967 R20 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R21 2.87394 0.00000 0.00002 0.00000 0.00001 2.87395 R22 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R23 2.87394 0.00000 0.00002 0.00000 0.00001 2.87395 R24 2.26314 0.00002 0.00001 0.00001 0.00002 2.26315 R25 2.26314 0.00002 0.00001 0.00001 0.00002 2.26315 A1 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A2 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 A3 2.16577 0.00000 0.00000 0.00000 0.00000 2.16577 A4 1.97438 0.00000 0.00000 0.00000 0.00001 1.97439 A5 1.87903 0.00000 0.00001 0.00000 0.00001 1.87904 A6 1.85900 0.00000 -0.00001 0.00000 -0.00001 1.85899 A7 1.93524 0.00000 0.00000 0.00001 0.00001 1.93525 A8 1.91432 0.00000 -0.00001 0.00000 -0.00001 1.91431 A9 1.89896 0.00000 0.00001 -0.00001 0.00000 1.89896 A10 1.97438 0.00000 0.00000 0.00000 0.00001 1.97439 A11 1.87903 0.00000 0.00001 0.00000 0.00001 1.87904 A12 1.85900 0.00000 -0.00001 0.00000 -0.00001 1.85899 A13 1.93524 0.00000 0.00000 0.00001 0.00001 1.93525 A14 1.91432 0.00000 -0.00001 0.00000 -0.00001 1.91431 A15 1.89896 0.00000 0.00001 -0.00001 0.00000 1.89896 A16 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A17 2.16577 0.00000 0.00000 0.00000 0.00000 2.16577 A18 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 A19 1.91780 0.00000 0.00000 0.00000 0.00001 1.91781 A20 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A21 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A22 1.85964 0.00000 0.00000 0.00000 0.00000 1.85964 A23 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A24 1.93453 0.00000 -0.00001 0.00001 0.00000 1.93453 A25 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A26 1.91780 0.00000 0.00000 0.00000 0.00001 1.91781 A27 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A28 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A29 1.93453 0.00000 -0.00001 0.00001 0.00000 1.93453 A30 1.85964 0.00000 0.00000 0.00000 0.00000 1.85964 A31 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A32 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A33 1.90306 0.00000 0.00000 -0.00001 -0.00001 1.90305 A34 1.97484 0.00000 -0.00003 -0.00001 -0.00004 1.97479 A35 1.96769 0.00000 0.00002 0.00002 0.00004 1.96773 A36 1.82383 0.00000 0.00001 -0.00001 0.00000 1.82383 A37 1.87961 0.00000 0.00001 0.00000 0.00001 1.87962 A38 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A39 1.90306 0.00000 0.00000 -0.00001 -0.00001 1.90305 A40 1.97484 0.00000 -0.00003 -0.00001 -0.00004 1.97479 A41 1.96769 0.00000 0.00002 0.00002 0.00004 1.96773 A42 1.82383 0.00000 0.00001 -0.00001 0.00000 1.82383 A43 1.87961 0.00000 0.00001 0.00000 0.00001 1.87962 A44 1.91648 0.00000 -0.00001 0.00001 0.00001 1.91649 A45 2.11768 0.00000 0.00000 0.00000 0.00000 2.11768 A46 2.24897 0.00000 0.00001 -0.00001 0.00000 2.24897 A47 1.91648 0.00000 -0.00001 0.00001 0.00001 1.91649 A48 2.11768 0.00000 0.00000 0.00000 0.00000 2.11768 A49 2.24897 0.00000 0.00001 -0.00001 0.00000 2.24897 D1 -3.12642 0.00000 0.00001 0.00000 0.00001 -3.12640 D2 1.01233 0.00000 0.00000 0.00000 -0.00001 1.01232 D3 -1.02208 0.00000 -0.00001 0.00001 0.00000 -1.02208 D4 0.03082 0.00000 0.00001 -0.00001 0.00000 0.03081 D5 -2.11362 0.00000 -0.00001 -0.00002 -0.00002 -2.11365 D6 2.13515 0.00000 -0.00002 0.00000 -0.00002 2.13513 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12548 0.00000 -0.00001 -0.00001 -0.00002 -3.12550 D9 3.12548 0.00000 0.00001 0.00001 0.00002 3.12550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95945 0.00000 0.00000 0.00000 0.00001 -0.95944 D12 -3.09783 0.00000 0.00000 0.00000 0.00000 -3.09782 D13 1.15640 0.00000 0.00000 0.00001 0.00001 1.15641 D14 -3.12774 0.00000 -0.00001 0.00000 -0.00001 -3.12775 D15 1.01707 0.00000 -0.00001 0.00000 -0.00001 1.01705 D16 -1.01189 0.00000 -0.00002 0.00000 -0.00001 -1.01190 D17 1.04866 0.00000 0.00000 0.00000 0.00000 1.04865 D18 -1.08972 0.00000 0.00000 0.00000 0.00000 -1.08972 D19 -3.11868 0.00000 -0.00001 0.00001 0.00000 -3.11868 D20 0.97007 0.00000 0.00001 -0.00001 0.00000 0.97008 D21 -1.19279 0.00000 -0.00001 -0.00003 -0.00005 -1.19283 D22 2.99924 0.00000 0.00000 -0.00002 -0.00002 2.99921 D23 3.11259 0.00000 0.00000 0.00000 0.00000 3.11258 D24 0.94973 0.00000 -0.00003 -0.00002 -0.00005 0.94967 D25 -1.14144 0.00000 -0.00001 -0.00002 -0.00003 -1.14146 D26 -1.05098 0.00000 0.00000 0.00000 0.00000 -1.05098 D27 3.06934 0.00000 -0.00003 -0.00002 -0.00005 3.06929 D28 0.97818 0.00000 -0.00001 -0.00002 -0.00003 0.97816 D29 3.12642 0.00000 -0.00001 0.00000 -0.00001 3.12640 D30 -0.03082 0.00000 -0.00001 0.00001 0.00000 -0.03081 D31 -1.01233 0.00000 0.00000 0.00000 0.00001 -1.01232 D32 2.11362 0.00000 0.00001 0.00002 0.00002 2.11365 D33 1.02208 0.00000 0.00001 -0.00001 0.00000 1.02208 D34 -2.13515 0.00000 0.00002 0.00000 0.00002 -2.13513 D35 3.09783 0.00000 0.00000 0.00000 0.00000 3.09782 D36 -1.15640 0.00000 0.00000 -0.00001 -0.00001 -1.15641 D37 0.95945 0.00000 0.00000 0.00000 -0.00001 0.95944 D38 -1.01707 0.00000 0.00001 0.00000 0.00001 -1.01705 D39 1.01189 0.00000 0.00002 0.00000 0.00001 1.01190 D40 3.12774 0.00000 0.00001 0.00000 0.00001 3.12775 D41 1.08972 0.00000 0.00000 0.00000 0.00000 1.08972 D42 3.11868 0.00000 0.00001 -0.00001 0.00000 3.11868 D43 -1.04866 0.00000 0.00000 0.00000 0.00000 -1.04865 D44 -0.97007 0.00000 -0.00001 0.00001 0.00000 -0.97008 D45 1.19279 0.00000 0.00001 0.00003 0.00005 1.19283 D46 -2.99924 0.00000 0.00000 0.00002 0.00002 -2.99921 D47 -3.11259 0.00000 0.00000 0.00000 0.00000 -3.11258 D48 -0.94973 0.00000 0.00003 0.00002 0.00005 -0.94967 D49 1.14144 0.00000 0.00001 0.00002 0.00003 1.14146 D50 1.05098 0.00000 0.00000 0.00000 0.00000 1.05098 D51 -3.06934 0.00000 0.00003 0.00002 0.00005 -3.06929 D52 -0.97818 0.00000 0.00001 0.00002 0.00003 -0.97816 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12373 0.00000 0.00000 0.00000 0.00001 2.12373 D55 -2.09325 0.00000 0.00000 0.00000 0.00001 -2.09325 D56 -2.12373 0.00000 0.00000 0.00000 -0.00001 -2.12373 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06621 0.00000 0.00000 0.00000 0.00000 2.06620 D59 2.09325 0.00000 0.00000 0.00000 -0.00001 2.09325 D60 -2.06621 0.00000 0.00000 0.00000 0.00000 -2.06620 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00628 0.00000 -0.00011 -0.00009 -0.00020 -0.00648 D63 -3.13820 0.00000 -0.00011 -0.00009 -0.00020 -3.13841 D64 0.00628 0.00000 0.00011 0.00009 0.00020 0.00648 D65 3.13820 0.00000 0.00011 0.00009 0.00020 3.13841 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12461 0.00000 0.00001 0.00001 0.00002 2.12464 D68 -2.12239 0.00000 0.00004 0.00002 0.00005 -2.12234 D69 -2.12461 0.00000 -0.00001 -0.00001 -0.00002 -2.12464 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03618 0.00000 0.00002 0.00001 0.00003 2.03621 D72 2.12239 0.00000 -0.00004 -0.00002 -0.00005 2.12234 D73 -2.03618 0.00000 -0.00002 -0.00001 -0.00003 -2.03621 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.07876 0.00000 -0.00008 -0.00006 -0.00014 2.07863 D76 -1.05223 0.00000 -0.00008 -0.00005 -0.00014 -1.05237 D77 -0.00366 0.00000 -0.00006 -0.00005 -0.00012 -0.00377 D78 -3.13464 0.00000 -0.00007 -0.00005 -0.00012 -3.13476 D79 -2.09988 0.00000 -0.00010 -0.00007 -0.00017 -2.10005 D80 1.05231 0.00000 -0.00010 -0.00007 -0.00017 1.05214 D81 -2.07876 0.00000 0.00008 0.00006 0.00014 -2.07863 D82 1.05223 0.00000 0.00008 0.00005 0.00014 1.05237 D83 0.00366 0.00000 0.00006 0.00005 0.00012 0.00377 D84 3.13464 0.00000 0.00007 0.00005 0.00012 3.13476 D85 2.09988 0.00000 0.00010 0.00007 0.00017 2.10005 D86 -1.05231 0.00000 0.00010 0.00007 0.00017 -1.05214 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000359 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-2.329610D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330444 0.669454 -0.694105 2 6 0 1.115203 1.297011 -0.042610 3 6 0 1.115203 -1.297012 -0.042610 4 6 0 2.330444 -0.669455 -0.694105 5 1 0 3.130255 1.278462 -1.106453 6 1 0 3.130255 -1.278463 -1.106453 7 1 0 1.130596 -2.389308 -0.068182 8 1 0 1.130596 2.389308 -0.068182 9 6 0 1.043835 -0.777712 1.421716 10 1 0 0.149569 -1.175601 1.915186 11 1 0 1.904013 -1.166936 1.974461 12 6 0 1.043835 0.777711 1.421716 13 1 0 0.149569 1.175601 1.915186 14 1 0 1.904014 1.166936 1.974461 15 8 0 -2.152388 0.000000 0.177992 16 6 0 -0.130047 -0.769866 -0.825064 17 6 0 -0.130047 0.769866 -0.825064 18 1 0 -0.122815 -1.192959 -1.834355 19 1 0 -0.122815 1.192959 -1.834355 20 6 0 -1.450544 1.150597 -0.173712 21 8 0 -1.890719 2.241577 0.050513 22 6 0 -1.450544 -1.150597 -0.173712 23 8 0 -1.890719 -2.241577 0.050513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514953 0.000000 3 C 2.401717 2.594023 0.000000 4 C 1.338909 2.401717 1.514953 0.000000 5 H 1.086563 2.278714 3.438788 2.145719 0.000000 6 H 2.145719 3.438788 2.278714 1.086563 2.556925 7 H 3.344764 3.686441 1.092704 2.188449 4.304554 8 H 2.188449 1.092704 3.686441 3.344764 2.512095 9 C 2.868161 2.540437 1.555318 2.478665 3.869449 10 H 3.868959 3.298367 2.186356 3.438139 4.902776 11 H 3.267326 3.280523 2.169727 2.747831 4.120154 12 C 2.478665 1.555318 2.540437 2.868161 3.315951 13 H 3.438139 2.186356 3.298367 3.868959 4.245629 14 H 2.747831 2.169727 3.280523 3.267326 3.317851 15 O 4.615681 3.522508 3.522508 4.615681 5.584853 16 C 2.853561 2.536704 1.562295 2.466019 3.860621 17 C 2.466019 1.562295 2.536704 2.853561 3.311709 18 H 3.284392 3.308019 2.180336 2.755486 4.149726 19 H 2.755486 2.180336 3.308019 3.284392 3.334608 20 C 3.846840 2.573263 3.548385 4.228388 4.676545 21 O 4.565549 3.152213 4.643905 5.181388 5.241788 22 C 4.228388 3.548385 2.573263 3.846840 5.268211 23 O 5.181388 4.643905 3.152213 4.565549 6.240146 6 7 8 9 10 6 H 0.000000 7 H 2.512095 0.000000 8 H 4.304554 4.778616 0.000000 9 C 3.315951 2.196490 3.501048 0.000000 10 H 4.245629 2.523737 4.195800 1.096148 0.000000 11 H 3.317851 2.502950 4.173420 1.094043 1.755467 12 C 3.869449 3.501048 2.196490 1.555423 2.204235 13 H 4.902776 4.195800 2.523737 2.204235 2.351202 14 H 4.120154 4.173420 2.502950 2.197063 2.927297 15 O 5.584853 4.067847 4.067847 3.516750 3.114304 16 C 3.311709 2.187393 3.484605 2.534972 2.784202 17 C 3.860621 3.484605 2.187393 2.970020 3.372239 18 H 3.334608 2.474198 4.186053 3.483604 3.759462 19 H 4.149726 4.186053 2.474198 3.980780 4.443346 20 C 5.268211 4.382277 2.864930 3.533510 3.512130 21 O 6.240146 5.530600 3.027253 4.428082 4.395098 22 C 4.676545 2.864930 4.382277 2.984353 2.631441 23 O 5.241788 3.027253 5.530600 3.554534 2.962447 11 12 13 14 15 11 H 0.000000 12 C 2.197063 0.000000 13 H 2.927297 1.096148 0.000000 14 H 2.333872 1.094043 1.755467 0.000000 15 O 4.587313 3.516750 3.114304 4.587313 0.000000 16 C 3.483161 2.970020 3.372239 3.965595 2.385095 17 C 3.965595 2.534972 2.784202 3.483161 2.385095 18 H 4.314602 3.980780 4.443346 4.917745 3.097073 19 H 4.917745 3.483604 3.759462 4.314602 3.097073 20 C 4.608542 2.984353 2.631441 3.983462 1.392894 21 O 5.451563 3.554534 2.962447 4.388215 2.260396 22 C 3.983462 3.533510 3.512130 4.608542 1.392894 23 O 4.388215 4.428082 4.395098 5.451563 2.260396 16 17 18 19 20 16 C 0.000000 17 C 1.539731 0.000000 18 H 1.094407 2.207125 0.000000 19 H 2.207125 1.094407 2.385918 0.000000 20 C 2.419948 1.520831 3.164309 2.126592 0.000000 21 O 3.596580 2.456122 4.298168 2.788873 1.197610 22 C 1.520831 2.419948 2.126592 3.164309 2.301194 23 O 2.456122 3.596580 2.788873 4.298168 3.427955 21 22 23 21 O 0.000000 22 C 3.427955 0.000000 23 O 4.483154 1.197610 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683598 2.336189 -0.669455 2 6 0 0.038846 1.117358 -1.297012 3 6 0 0.038846 1.117358 1.297012 4 6 0 0.683598 2.336189 0.669455 5 1 0 1.091508 3.138273 -1.278462 6 1 0 1.091508 3.138273 1.278462 7 1 0 0.064333 1.132892 2.389308 8 1 0 0.064333 1.132892 -2.389308 9 6 0 -1.425061 1.037877 0.777712 10 1 0 -1.913569 0.140891 1.175601 11 1 0 -1.982564 1.894980 1.166936 12 6 0 -1.425061 1.037877 -0.777712 13 1 0 -1.913569 0.140891 -1.175601 14 1 0 -1.982564 1.894980 -1.166936 15 8 0 -0.163647 -2.151406 0.000000 16 6 0 0.828189 -0.123538 0.769866 17 6 0 0.828189 -0.123538 -0.769866 18 1 0 1.837423 -0.110713 1.192959 19 1 0 1.837423 -0.110713 -1.192959 20 6 0 0.184163 -1.447624 -1.150597 21 8 0 -0.037619 -1.889034 -2.241577 22 6 0 0.184163 -1.447624 1.150597 23 8 0 -0.037619 -1.889034 2.241577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703860 0.9076685 0.6737154 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4785957146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755778455 A.U. after 8 cycles NFock= 8 Conv=0.34D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000602 -0.000002217 -0.000001289 2 6 -0.000002192 -0.000000419 -0.000000429 3 6 -0.000002192 0.000000419 -0.000000429 4 6 0.000000602 0.000002217 -0.000001289 5 1 -0.000001038 -0.000000144 -0.000000504 6 1 -0.000001038 0.000000144 -0.000000504 7 1 0.000000177 0.000000749 -0.000000246 8 1 0.000000177 -0.000000749 -0.000000246 9 6 0.000001169 -0.000000267 0.000000639 10 1 0.000001316 0.000000546 0.000000022 11 1 0.000000278 0.000000575 -0.000000391 12 6 0.000001169 0.000000267 0.000000639 13 1 0.000001316 -0.000000546 0.000000022 14 1 0.000000278 -0.000000575 -0.000000391 15 8 0.000002596 0.000000000 0.000000788 16 6 -0.000001312 -0.000002848 0.000001198 17 6 -0.000001312 0.000002848 0.000001198 18 1 -0.000001135 0.000000162 0.000000489 19 1 -0.000001135 -0.000000162 0.000000489 20 6 0.000002929 -0.000010611 -0.000001304 21 8 -0.000002093 0.000005835 0.000001423 22 6 0.000002929 0.000010611 -0.000001304 23 8 -0.000002093 -0.000005835 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010611 RMS 0.000002398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006183 RMS 0.000000938 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.77D-09 DEPred=-2.33D-09 R= 7.62D-01 Trust test= 7.62D-01 RLast= 6.70D-04 DXMaxT set to 2.24D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00560 0.00624 0.00943 0.01216 Eigenvalues --- 0.01714 0.01960 0.01973 0.02821 0.03083 Eigenvalues --- 0.03509 0.03708 0.04141 0.04404 0.04455 Eigenvalues --- 0.04902 0.05026 0.05125 0.05139 0.05362 Eigenvalues --- 0.05685 0.06472 0.07564 0.07764 0.07824 Eigenvalues --- 0.07872 0.08713 0.08973 0.09439 0.10555 Eigenvalues --- 0.12093 0.15770 0.15797 0.16008 0.19105 Eigenvalues --- 0.20660 0.23155 0.23917 0.24607 0.24998 Eigenvalues --- 0.25628 0.26052 0.26440 0.27957 0.28836 Eigenvalues --- 0.29600 0.31361 0.33421 0.35356 0.35473 Eigenvalues --- 0.35619 0.35639 0.35649 0.35791 0.35825 Eigenvalues --- 0.36331 0.36568 0.37273 0.42380 0.51509 Eigenvalues --- 0.56563 0.99338 1.18509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13185 -0.10257 -0.06913 0.04237 -0.00252 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.44D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86285 0.00000 0.00000 0.00000 0.00000 2.86285 R2 2.53017 0.00000 0.00000 0.00000 0.00000 2.53017 R3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 R4 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R5 2.93913 0.00000 0.00000 0.00000 0.00000 2.93913 R6 2.95231 0.00000 0.00000 0.00000 0.00000 2.95231 R7 2.86285 0.00000 0.00000 0.00000 0.00000 2.86285 R8 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R9 2.93913 0.00000 0.00000 0.00000 0.00000 2.93913 R10 2.95231 0.00000 0.00000 0.00000 0.00000 2.95231 R11 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 R12 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R13 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R14 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R15 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R16 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R17 2.63219 0.00000 0.00000 -0.00001 -0.00001 2.63218 R18 2.63219 0.00000 0.00000 -0.00001 -0.00001 2.63218 R19 2.90967 0.00000 0.00000 0.00000 0.00000 2.90967 R20 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R21 2.87395 0.00000 0.00000 -0.00001 -0.00001 2.87395 R22 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R23 2.87395 0.00000 0.00000 -0.00001 -0.00001 2.87395 R24 2.26315 0.00001 0.00001 0.00000 0.00001 2.26316 R25 2.26315 0.00001 0.00001 0.00000 0.00001 2.26316 A1 1.99791 0.00000 0.00000 0.00000 0.00000 1.99790 A2 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 A3 2.16577 0.00000 0.00000 0.00000 0.00000 2.16578 A4 1.97439 0.00000 0.00000 0.00000 0.00000 1.97438 A5 1.87904 0.00000 0.00000 0.00000 0.00000 1.87903 A6 1.85899 0.00000 0.00000 -0.00001 0.00000 1.85899 A7 1.93525 0.00000 0.00000 0.00000 0.00000 1.93525 A8 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A9 1.89896 0.00000 0.00000 0.00001 0.00001 1.89897 A10 1.97439 0.00000 0.00000 0.00000 0.00000 1.97438 A11 1.87904 0.00000 0.00000 0.00000 0.00000 1.87903 A12 1.85899 0.00000 0.00000 -0.00001 0.00000 1.85899 A13 1.93525 0.00000 0.00000 0.00000 0.00000 1.93525 A14 1.91431 0.00000 0.00000 0.00000 0.00000 1.91431 A15 1.89896 0.00000 0.00000 0.00001 0.00001 1.89897 A16 1.99791 0.00000 0.00000 0.00000 0.00000 1.99790 A17 2.16577 0.00000 0.00000 0.00000 0.00000 2.16578 A18 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 A19 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A20 1.89738 0.00000 0.00000 0.00001 0.00000 1.89739 A21 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A22 1.85964 0.00000 0.00000 0.00000 0.00000 1.85964 A23 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A24 1.93453 0.00000 0.00000 0.00000 0.00000 1.93453 A25 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A26 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A27 1.89738 0.00000 0.00000 0.00001 0.00000 1.89739 A28 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A29 1.93453 0.00000 0.00000 0.00000 0.00000 1.93453 A30 1.85964 0.00000 0.00000 0.00000 0.00000 1.85964 A31 1.94412 0.00000 0.00000 0.00000 0.00000 1.94411 A32 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.97479 0.00000 0.00000 0.00000 0.00000 1.97479 A35 1.96773 0.00000 0.00000 0.00000 0.00000 1.96774 A36 1.82383 0.00000 0.00000 0.00000 0.00000 1.82383 A37 1.87962 0.00000 0.00000 0.00000 0.00000 1.87961 A38 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A39 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A40 1.97479 0.00000 0.00000 0.00000 0.00000 1.97479 A41 1.96773 0.00000 0.00000 0.00000 0.00000 1.96774 A42 1.82383 0.00000 0.00000 0.00000 0.00000 1.82383 A43 1.87962 0.00000 0.00000 0.00000 0.00000 1.87961 A44 1.91649 0.00000 0.00000 0.00000 0.00000 1.91649 A45 2.11768 0.00000 0.00000 0.00000 0.00000 2.11768 A46 2.24897 0.00000 0.00000 0.00000 -0.00001 2.24896 A47 1.91649 0.00000 0.00000 0.00000 0.00000 1.91649 A48 2.11768 0.00000 0.00000 0.00000 0.00000 2.11768 A49 2.24897 0.00000 0.00000 0.00000 -0.00001 2.24896 D1 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D2 1.01232 0.00000 0.00000 0.00000 0.00000 1.01233 D3 -1.02208 0.00000 0.00000 0.00000 0.00000 -1.02209 D4 0.03081 0.00000 0.00000 0.00000 0.00000 0.03082 D5 -2.11365 0.00000 0.00000 0.00001 0.00001 -2.11364 D6 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12550 0.00000 0.00000 0.00001 0.00000 -3.12549 D9 3.12550 0.00000 0.00000 -0.00001 0.00000 3.12549 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95944 0.00000 0.00000 0.00000 0.00000 -0.95945 D12 -3.09782 0.00000 -0.00001 0.00001 0.00000 -3.09782 D13 1.15641 0.00000 -0.00001 0.00000 -0.00001 1.15640 D14 -3.12775 0.00000 0.00000 0.00000 0.00000 -3.12775 D15 1.01705 0.00000 0.00000 0.00001 0.00001 1.01706 D16 -1.01190 0.00000 0.00000 0.00000 0.00000 -1.01190 D17 1.04865 0.00000 0.00000 0.00000 0.00000 1.04865 D18 -1.08972 0.00000 0.00000 0.00000 0.00000 -1.08972 D19 -3.11868 0.00000 0.00000 0.00000 -0.00001 -3.11868 D20 0.97008 0.00000 0.00000 0.00000 0.00000 0.97008 D21 -1.19283 0.00000 0.00000 0.00000 0.00000 -1.19283 D22 2.99921 0.00000 0.00000 0.00000 0.00000 2.99921 D23 3.11258 0.00000 0.00000 0.00000 0.00000 3.11258 D24 0.94967 0.00000 0.00000 0.00000 -0.00001 0.94967 D25 -1.14146 0.00000 0.00000 0.00000 -0.00001 -1.14147 D26 -1.05098 0.00000 0.00000 0.00000 0.00000 -1.05098 D27 3.06929 0.00000 -0.00001 0.00000 0.00000 3.06929 D28 0.97816 0.00000 0.00000 0.00000 0.00000 0.97815 D29 3.12640 0.00000 0.00000 0.00000 0.00000 3.12640 D30 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03082 D31 -1.01232 0.00000 0.00000 0.00000 0.00000 -1.01233 D32 2.11365 0.00000 0.00000 -0.00001 -0.00001 2.11364 D33 1.02208 0.00000 0.00000 0.00000 0.00000 1.02209 D34 -2.13513 0.00000 0.00000 0.00000 0.00000 -2.13513 D35 3.09782 0.00000 0.00001 -0.00001 0.00000 3.09782 D36 -1.15641 0.00000 0.00001 0.00000 0.00001 -1.15640 D37 0.95944 0.00000 0.00000 0.00000 0.00000 0.95945 D38 -1.01705 0.00000 0.00000 -0.00001 -0.00001 -1.01706 D39 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D40 3.12775 0.00000 0.00000 0.00000 0.00000 3.12775 D41 1.08972 0.00000 0.00000 0.00000 0.00000 1.08972 D42 3.11868 0.00000 0.00000 0.00000 0.00001 3.11868 D43 -1.04865 0.00000 0.00000 0.00000 0.00000 -1.04865 D44 -0.97008 0.00000 0.00000 0.00000 0.00000 -0.97008 D45 1.19283 0.00000 0.00000 0.00000 0.00000 1.19283 D46 -2.99921 0.00000 0.00000 0.00000 0.00000 -2.99921 D47 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D48 -0.94967 0.00000 0.00000 0.00000 0.00001 -0.94967 D49 1.14146 0.00000 0.00000 0.00000 0.00001 1.14147 D50 1.05098 0.00000 0.00000 0.00000 0.00000 1.05098 D51 -3.06929 0.00000 0.00001 0.00000 0.00000 -3.06929 D52 -0.97816 0.00000 0.00000 0.00000 0.00000 -0.97815 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 D55 -2.09325 0.00000 0.00000 -0.00001 0.00000 -2.09325 D56 -2.12373 0.00000 0.00000 0.00000 0.00000 -2.12373 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 D59 2.09325 0.00000 0.00000 0.00001 0.00000 2.09325 D60 -2.06620 0.00000 0.00000 0.00000 0.00000 -2.06620 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00648 0.00000 -0.00002 -0.00002 -0.00004 -0.00651 D63 -3.13841 0.00000 -0.00002 -0.00002 -0.00004 -3.13845 D64 0.00648 0.00000 0.00002 0.00002 0.00004 0.00651 D65 3.13841 0.00000 0.00002 0.00002 0.00004 3.13845 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.12464 0.00000 0.00000 0.00000 0.00001 2.12464 D68 -2.12234 0.00000 0.00000 0.00000 0.00000 -2.12234 D69 -2.12464 0.00000 0.00000 0.00000 -0.00001 -2.12464 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.03621 0.00000 0.00000 0.00000 0.00000 2.03620 D72 2.12234 0.00000 0.00000 0.00000 0.00000 2.12234 D73 -2.03621 0.00000 0.00000 0.00000 0.00000 -2.03620 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.07863 0.00000 -0.00001 -0.00001 -0.00002 2.07860 D76 -1.05237 0.00000 -0.00002 -0.00001 -0.00003 -1.05239 D77 -0.00377 0.00000 -0.00001 -0.00001 -0.00002 -0.00379 D78 -3.13476 0.00000 -0.00001 -0.00001 -0.00002 -3.13479 D79 -2.10005 0.00000 -0.00001 -0.00001 -0.00002 -2.10007 D80 1.05214 0.00000 -0.00001 -0.00001 -0.00002 1.05212 D81 -2.07863 0.00000 0.00001 0.00001 0.00002 -2.07860 D82 1.05237 0.00000 0.00002 0.00001 0.00003 1.05239 D83 0.00377 0.00000 0.00001 0.00001 0.00002 0.00379 D84 3.13476 0.00000 0.00001 0.00001 0.00002 3.13479 D85 2.10005 0.00000 0.00001 0.00001 0.00002 2.10007 D86 -1.05214 0.00000 0.00001 0.00001 0.00002 -1.05212 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000050 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-2.061425D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5553 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.515 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5553 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5623 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0961 -DE/DX = 0.0 ! ! R13 R(9,11) 1.094 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5554 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R16 R(12,14) 1.094 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R19 R(16,17) 1.5397 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(16,22) 1.5208 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5208 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1976 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4716 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4322 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0897 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.124 -DE/DX = 0.0 ! ! A5 A(1,2,12) 107.6609 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.5124 -DE/DX = 0.0 ! ! A7 A(8,2,12) 110.8819 -DE/DX = 0.0 ! ! A8 A(8,2,17) 109.682 -DE/DX = 0.0 ! ! A9 A(12,2,17) 108.8022 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.124 -DE/DX = 0.0 ! ! A11 A(4,3,9) 107.6609 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.5124 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.8819 -DE/DX = 0.0 ! ! A14 A(7,3,16) 109.682 -DE/DX = 0.0 ! ! A15 A(9,3,16) 108.8022 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4716 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0897 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4322 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8821 -DE/DX = 0.0 ! ! A20 A(3,9,11) 108.7119 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.5049 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5496 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2839 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8405 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.5049 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.8821 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.7119 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.2839 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8405 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5496 -DE/DX = 0.0 ! ! A31 A(20,15,22) 111.3897 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.7196 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.0366 -DE/DX = 0.0 ! ! A34 A(3,16,22) 113.1474 -DE/DX = 0.0 ! ! A35 A(17,16,18) 112.7428 -DE/DX = 0.0 ! ! A36 A(17,16,22) 104.4979 -DE/DX = 0.0 ! ! A37 A(18,16,22) 107.694 -DE/DX = 0.0 ! ! A38 A(2,17,16) 109.7196 -DE/DX = 0.0 ! ! A39 A(2,17,19) 109.0366 -DE/DX = 0.0 ! ! A40 A(2,17,20) 113.1474 -DE/DX = 0.0 ! ! A41 A(16,17,19) 112.7428 -DE/DX = 0.0 ! ! A42 A(16,17,20) 104.4979 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.694 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.8066 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.3342 -DE/DX = 0.0 ! ! A46 A(17,20,21) 128.8564 -DE/DX = 0.0 ! ! A47 A(15,22,16) 109.8066 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.3342 -DE/DX = 0.0 ! ! A49 A(16,22,23) 128.8564 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.1296 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 58.0018 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -58.5611 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.7655 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -121.1031 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 122.334 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0777 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0777 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.9721 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -177.4921 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 66.2573 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -179.207 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 58.273 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.9776 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 60.0835 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -62.4366 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -178.6871 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 55.5813 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -68.3443 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 171.8423 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 178.3379 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) 54.4123 -DE/DX = 0.0 ! ! D25 D(8,2,17,20) -65.4011 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -60.2168 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 175.8576 -DE/DX = 0.0 ! ! D28 D(12,2,17,20) 56.0442 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.1296 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.7655 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -58.0018 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 121.1031 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 58.5611 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -122.334 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 177.4921 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -66.2573 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.9721 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -58.273 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.9776 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 179.207 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 62.4366 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 178.6871 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -60.0835 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -55.5813 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 68.3443 -DE/DX = 0.0 ! ! D46 D(4,3,16,22) -171.8423 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -178.3379 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) -54.4123 -DE/DX = 0.0 ! ! D49 D(7,3,16,22) 65.4011 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 60.2168 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -175.8576 -DE/DX = 0.0 ! ! D52 D(9,3,16,22) -56.0442 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 121.6809 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.9343 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -121.6809 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.3848 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.9343 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.3848 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) -0.3711 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -179.8174 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) 0.3711 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 179.8174 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) 0.0 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) 121.7327 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) -121.6013 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) -121.7327 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) 116.666 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) 121.6013 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) -116.666 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) 0.0 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) 119.0965 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) -60.2961 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) -0.216 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -179.6087 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) -120.3241 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) 60.2833 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) -119.0965 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) 60.2961 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) 0.216 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 179.6087 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) 120.3241 -DE/DX = 0.0 ! ! D86 D(19,17,20,21) -60.2833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330444 0.669454 -0.694105 2 6 0 1.115203 1.297011 -0.042610 3 6 0 1.115203 -1.297012 -0.042610 4 6 0 2.330444 -0.669455 -0.694105 5 1 0 3.130255 1.278462 -1.106453 6 1 0 3.130255 -1.278463 -1.106453 7 1 0 1.130596 -2.389308 -0.068182 8 1 0 1.130596 2.389308 -0.068182 9 6 0 1.043835 -0.777712 1.421716 10 1 0 0.149569 -1.175601 1.915186 11 1 0 1.904013 -1.166936 1.974461 12 6 0 1.043835 0.777711 1.421716 13 1 0 0.149569 1.175601 1.915186 14 1 0 1.904014 1.166936 1.974461 15 8 0 -2.152388 0.000000 0.177992 16 6 0 -0.130047 -0.769866 -0.825064 17 6 0 -0.130047 0.769866 -0.825064 18 1 0 -0.122815 -1.192959 -1.834355 19 1 0 -0.122815 1.192959 -1.834355 20 6 0 -1.450544 1.150597 -0.173712 21 8 0 -1.890719 2.241577 0.050513 22 6 0 -1.450544 -1.150597 -0.173712 23 8 0 -1.890719 -2.241577 0.050513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514953 0.000000 3 C 2.401717 2.594023 0.000000 4 C 1.338909 2.401717 1.514953 0.000000 5 H 1.086563 2.278714 3.438788 2.145719 0.000000 6 H 2.145719 3.438788 2.278714 1.086563 2.556925 7 H 3.344764 3.686441 1.092704 2.188449 4.304554 8 H 2.188449 1.092704 3.686441 3.344764 2.512095 9 C 2.868161 2.540437 1.555318 2.478665 3.869449 10 H 3.868959 3.298367 2.186356 3.438139 4.902776 11 H 3.267326 3.280523 2.169727 2.747831 4.120154 12 C 2.478665 1.555318 2.540437 2.868161 3.315951 13 H 3.438139 2.186356 3.298367 3.868959 4.245629 14 H 2.747831 2.169727 3.280523 3.267326 3.317851 15 O 4.615681 3.522508 3.522508 4.615681 5.584853 16 C 2.853561 2.536704 1.562295 2.466019 3.860621 17 C 2.466019 1.562295 2.536704 2.853561 3.311709 18 H 3.284392 3.308019 2.180336 2.755486 4.149726 19 H 2.755486 2.180336 3.308019 3.284392 3.334608 20 C 3.846840 2.573263 3.548385 4.228388 4.676545 21 O 4.565549 3.152213 4.643905 5.181388 5.241788 22 C 4.228388 3.548385 2.573263 3.846840 5.268211 23 O 5.181388 4.643905 3.152213 4.565549 6.240146 6 7 8 9 10 6 H 0.000000 7 H 2.512095 0.000000 8 H 4.304554 4.778616 0.000000 9 C 3.315951 2.196490 3.501048 0.000000 10 H 4.245629 2.523737 4.195800 1.096148 0.000000 11 H 3.317851 2.502950 4.173420 1.094043 1.755467 12 C 3.869449 3.501048 2.196490 1.555423 2.204235 13 H 4.902776 4.195800 2.523737 2.204235 2.351202 14 H 4.120154 4.173420 2.502950 2.197063 2.927297 15 O 5.584853 4.067847 4.067847 3.516750 3.114304 16 C 3.311709 2.187393 3.484605 2.534972 2.784202 17 C 3.860621 3.484605 2.187393 2.970020 3.372239 18 H 3.334608 2.474198 4.186053 3.483604 3.759462 19 H 4.149726 4.186053 2.474198 3.980780 4.443346 20 C 5.268211 4.382277 2.864930 3.533510 3.512130 21 O 6.240146 5.530600 3.027253 4.428082 4.395098 22 C 4.676545 2.864930 4.382277 2.984353 2.631441 23 O 5.241788 3.027253 5.530600 3.554534 2.962447 11 12 13 14 15 11 H 0.000000 12 C 2.197063 0.000000 13 H 2.927297 1.096148 0.000000 14 H 2.333872 1.094043 1.755467 0.000000 15 O 4.587313 3.516750 3.114304 4.587313 0.000000 16 C 3.483161 2.970020 3.372239 3.965595 2.385095 17 C 3.965595 2.534972 2.784202 3.483161 2.385095 18 H 4.314602 3.980780 4.443346 4.917745 3.097073 19 H 4.917745 3.483604 3.759462 4.314602 3.097073 20 C 4.608542 2.984353 2.631441 3.983462 1.392894 21 O 5.451563 3.554534 2.962447 4.388215 2.260396 22 C 3.983462 3.533510 3.512130 4.608542 1.392894 23 O 4.388215 4.428082 4.395098 5.451563 2.260396 16 17 18 19 20 16 C 0.000000 17 C 1.539731 0.000000 18 H 1.094407 2.207125 0.000000 19 H 2.207125 1.094407 2.385918 0.000000 20 C 2.419948 1.520831 3.164309 2.126592 0.000000 21 O 3.596580 2.456122 4.298168 2.788873 1.197610 22 C 1.520831 2.419948 2.126592 3.164309 2.301194 23 O 2.456122 3.596580 2.788873 4.298168 3.427955 21 22 23 21 O 0.000000 22 C 3.427955 0.000000 23 O 4.483154 1.197610 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683598 2.336189 -0.669455 2 6 0 0.038846 1.117358 -1.297012 3 6 0 0.038846 1.117358 1.297012 4 6 0 0.683598 2.336189 0.669455 5 1 0 1.091508 3.138273 -1.278462 6 1 0 1.091508 3.138273 1.278462 7 1 0 0.064333 1.132892 2.389308 8 1 0 0.064333 1.132892 -2.389308 9 6 0 -1.425061 1.037877 0.777712 10 1 0 -1.913569 0.140891 1.175601 11 1 0 -1.982564 1.894980 1.166936 12 6 0 -1.425061 1.037877 -0.777712 13 1 0 -1.913569 0.140891 -1.175601 14 1 0 -1.982564 1.894980 -1.166936 15 8 0 -0.163647 -2.151406 0.000000 16 6 0 0.828189 -0.123538 0.769866 17 6 0 0.828189 -0.123538 -0.769866 18 1 0 1.837423 -0.110713 1.192959 19 1 0 1.837423 -0.110713 -1.192959 20 6 0 0.184163 -1.447624 -1.150597 21 8 0 -0.037619 -1.889034 -2.241577 22 6 0 0.184163 -1.447624 1.150597 23 8 0 -0.037619 -1.889034 2.241577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703860 0.9076685 0.6737154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22045 -19.16119 -19.16119 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21946 -10.21944 -10.20131 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13841 -1.07386 Alpha occ. eigenvalues -- -1.03468 -0.89385 -0.79622 -0.78105 -0.75887 Alpha occ. eigenvalues -- -0.68886 -0.63769 -0.63502 -0.60873 -0.56759 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51219 -0.48320 -0.46838 Alpha occ. eigenvalues -- -0.46030 -0.43993 -0.43849 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40775 -0.40620 -0.40226 -0.37927 -0.37767 Alpha occ. eigenvalues -- -0.33377 -0.33009 -0.32985 -0.32218 -0.30396 Alpha occ. eigenvalues -- -0.27702 -0.26435 Alpha virt. eigenvalues -- -0.03117 -0.00779 0.00140 0.06852 0.09689 Alpha virt. eigenvalues -- 0.10859 0.12220 0.12632 0.14256 0.14456 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17183 0.17864 0.18641 Alpha virt. eigenvalues -- 0.18915 0.20841 0.21276 0.22501 0.24730 Alpha virt. eigenvalues -- 0.25028 0.27236 0.33495 0.33963 0.34169 Alpha virt. eigenvalues -- 0.36542 0.39378 0.41766 0.45290 0.47241 Alpha virt. eigenvalues -- 0.49933 0.52026 0.53933 0.55500 0.57753 Alpha virt. eigenvalues -- 0.58045 0.59496 0.59965 0.61225 0.62187 Alpha virt. eigenvalues -- 0.62476 0.62555 0.63940 0.66094 0.67594 Alpha virt. eigenvalues -- 0.70113 0.70125 0.70213 0.74753 0.75655 Alpha virt. eigenvalues -- 0.77330 0.79174 0.80725 0.81533 0.82989 Alpha virt. eigenvalues -- 0.83148 0.83516 0.84020 0.85496 0.85847 Alpha virt. eigenvalues -- 0.85971 0.87638 0.89147 0.90608 0.94624 Alpha virt. eigenvalues -- 0.94741 0.97324 0.98014 1.00612 1.01384 Alpha virt. eigenvalues -- 1.02142 1.06471 1.07395 1.07659 1.11036 Alpha virt. eigenvalues -- 1.12714 1.17568 1.19682 1.22361 1.24053 Alpha virt. eigenvalues -- 1.28448 1.33085 1.36363 1.39469 1.39556 Alpha virt. eigenvalues -- 1.45514 1.48290 1.52889 1.56823 1.60475 Alpha virt. eigenvalues -- 1.60826 1.62728 1.66316 1.67755 1.68152 Alpha virt. eigenvalues -- 1.70425 1.71802 1.72571 1.72906 1.76190 Alpha virt. eigenvalues -- 1.76463 1.77687 1.78928 1.80611 1.84451 Alpha virt. eigenvalues -- 1.85329 1.86647 1.88112 1.89109 1.89896 Alpha virt. eigenvalues -- 1.95063 1.97359 1.98936 1.99857 2.00304 Alpha virt. eigenvalues -- 2.02243 2.04287 2.05550 2.05633 2.11068 Alpha virt. eigenvalues -- 2.14029 2.16975 2.20926 2.22360 2.24406 Alpha virt. eigenvalues -- 2.26591 2.31771 2.33419 2.34507 2.38650 Alpha virt. eigenvalues -- 2.41846 2.44123 2.44567 2.45644 2.49756 Alpha virt. eigenvalues -- 2.53192 2.58691 2.60782 2.61421 2.64843 Alpha virt. eigenvalues -- 2.65908 2.69560 2.71404 2.73215 2.73643 Alpha virt. eigenvalues -- 2.74194 2.80626 2.81082 2.84855 2.88761 Alpha virt. eigenvalues -- 2.95481 2.98667 3.00511 3.13796 3.22301 Alpha virt. eigenvalues -- 4.04361 4.11565 4.12415 4.23881 4.25427 Alpha virt. eigenvalues -- 4.34738 4.41119 4.43039 4.52488 4.59081 Alpha virt. eigenvalues -- 4.63959 4.87456 4.97930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941803 0.382291 -0.045120 0.662951 0.369387 -0.045119 2 C 0.382291 4.932288 -0.002659 -0.045120 -0.045123 0.005425 3 C -0.045120 -0.002659 4.932288 0.382291 0.005425 -0.045123 4 C 0.662951 -0.045120 0.382291 4.941803 -0.045119 0.369387 5 H 0.369387 -0.045123 0.005425 -0.045119 0.579926 -0.006434 6 H -0.045119 0.005425 -0.045123 0.369387 -0.006434 0.579926 7 H 0.006238 -0.000119 0.371798 -0.032802 -0.000122 -0.005365 8 H -0.032802 0.371798 -0.000119 0.006238 -0.005365 -0.000122 9 C -0.031617 -0.039997 0.373532 -0.036236 -0.000170 0.003507 10 H 0.000993 0.001197 -0.031848 0.004611 0.000018 -0.000169 11 H 0.001935 0.001429 -0.030662 -0.003983 -0.000011 0.000543 12 C -0.036236 0.373532 -0.039997 -0.031617 0.003507 -0.000170 13 H 0.004611 -0.031848 0.001197 0.000993 -0.000169 0.000018 14 H -0.003983 -0.030662 0.001429 0.001935 0.000543 -0.000011 15 O -0.000119 0.000148 0.000148 -0.000119 0.000000 0.000000 16 C -0.027323 -0.036471 0.341928 -0.038492 0.000050 0.003107 17 C -0.038492 0.341928 -0.036471 -0.027323 0.003107 0.000050 18 H 0.000374 0.002395 -0.024715 -0.003659 -0.000009 0.000680 19 H -0.003659 -0.024715 0.002395 0.000374 0.000680 -0.000009 20 C 0.003901 -0.024698 0.000228 0.000897 -0.000113 0.000012 21 O 0.000079 0.002072 -0.000012 -0.000007 0.000001 0.000000 22 C 0.000897 0.000228 -0.024698 0.003901 0.000012 -0.000113 23 O -0.000007 -0.000012 0.002072 0.000079 0.000000 0.000001 7 8 9 10 11 12 1 C 0.006238 -0.032802 -0.031617 0.000993 0.001935 -0.036236 2 C -0.000119 0.371798 -0.039997 0.001197 0.001429 0.373532 3 C 0.371798 -0.000119 0.373532 -0.031848 -0.030662 -0.039997 4 C -0.032802 0.006238 -0.036236 0.004611 -0.003983 -0.031617 5 H -0.000122 -0.005365 -0.000170 0.000018 -0.000011 0.003507 6 H -0.005365 -0.000122 0.003507 -0.000169 0.000543 -0.000170 7 H 0.582277 -0.000001 -0.037231 -0.001348 -0.002652 0.005094 8 H -0.000001 0.582277 0.005094 -0.000129 -0.000138 -0.037231 9 C -0.037231 0.005094 5.102875 0.364671 0.371863 0.344792 10 H -0.001348 -0.000129 0.364671 0.566065 -0.032931 -0.032675 11 H -0.002652 -0.000138 0.371863 -0.032931 0.569862 -0.029355 12 C 0.005094 -0.037231 0.344792 -0.032675 -0.029355 5.102875 13 H -0.000129 -0.001348 -0.032675 -0.007219 0.003831 0.364671 14 H -0.000138 -0.002652 -0.029355 0.003831 -0.010132 0.371863 15 O 0.000087 0.000087 0.001009 -0.000539 0.000015 0.001009 16 C -0.040461 0.005693 -0.039385 -0.010585 0.005472 -0.022918 17 C 0.005693 -0.040461 -0.022918 0.001813 0.000129 -0.039385 18 H -0.003497 -0.000129 0.004896 0.000082 -0.000150 0.000050 19 H -0.000129 -0.003497 0.000050 -0.000015 0.000012 0.004896 20 C -0.000080 -0.002352 0.001738 -0.000547 -0.000042 -0.006734 21 O 0.000001 0.003691 0.000037 -0.000002 -0.000001 -0.002627 22 C -0.002352 -0.000080 -0.006734 0.009851 0.000107 0.001738 23 O 0.003691 0.000001 -0.002627 0.001695 -0.000007 0.000037 13 14 15 16 17 18 1 C 0.004611 -0.003983 -0.000119 -0.027323 -0.038492 0.000374 2 C -0.031848 -0.030662 0.000148 -0.036471 0.341928 0.002395 3 C 0.001197 0.001429 0.000148 0.341928 -0.036471 -0.024715 4 C 0.000993 0.001935 -0.000119 -0.038492 -0.027323 -0.003659 5 H -0.000169 0.000543 0.000000 0.000050 0.003107 -0.000009 6 H 0.000018 -0.000011 0.000000 0.003107 0.000050 0.000680 7 H -0.000129 -0.000138 0.000087 -0.040461 0.005693 -0.003497 8 H -0.001348 -0.002652 0.000087 0.005693 -0.040461 -0.000129 9 C -0.032675 -0.029355 0.001009 -0.039385 -0.022918 0.004896 10 H -0.007219 0.003831 -0.000539 -0.010585 0.001813 0.000082 11 H 0.003831 -0.010132 0.000015 0.005472 0.000129 -0.000150 12 C 0.364671 0.371863 0.001009 -0.022918 -0.039385 0.000050 13 H 0.566065 -0.032931 -0.000539 0.001813 -0.010585 -0.000015 14 H -0.032931 0.569862 0.000015 0.000129 0.005472 0.000012 15 O -0.000539 0.000015 8.336653 -0.091168 -0.091168 0.001876 16 C 0.001813 0.000129 -0.091168 5.427688 0.242035 0.356958 17 C -0.010585 0.005472 -0.091168 0.242035 5.427688 -0.028802 18 H -0.000015 0.000012 0.001876 0.356958 -0.028802 0.539890 19 H 0.000082 -0.000150 0.001876 -0.028802 0.356958 -0.006639 20 C 0.009851 0.000107 0.208785 -0.039944 0.281906 0.003703 21 O 0.001695 -0.000007 -0.064909 0.003334 -0.075042 -0.000036 22 C -0.000547 -0.000042 0.208785 0.281906 -0.039944 -0.028583 23 O -0.000002 -0.000001 -0.064909 -0.075042 0.003334 -0.000877 19 20 21 22 23 1 C -0.003659 0.003901 0.000079 0.000897 -0.000007 2 C -0.024715 -0.024698 0.002072 0.000228 -0.000012 3 C 0.002395 0.000228 -0.000012 -0.024698 0.002072 4 C 0.000374 0.000897 -0.000007 0.003901 0.000079 5 H 0.000680 -0.000113 0.000001 0.000012 0.000000 6 H -0.000009 0.000012 0.000000 -0.000113 0.000001 7 H -0.000129 -0.000080 0.000001 -0.002352 0.003691 8 H -0.003497 -0.002352 0.003691 -0.000080 0.000001 9 C 0.000050 0.001738 0.000037 -0.006734 -0.002627 10 H -0.000015 -0.000547 -0.000002 0.009851 0.001695 11 H 0.000012 -0.000042 -0.000001 0.000107 -0.000007 12 C 0.004896 -0.006734 -0.002627 0.001738 0.000037 13 H 0.000082 0.009851 0.001695 -0.000547 -0.000002 14 H -0.000150 0.000107 -0.000007 -0.000042 -0.000001 15 O 0.001876 0.208785 -0.064909 0.208785 -0.064909 16 C -0.028802 -0.039944 0.003334 0.281906 -0.075042 17 C 0.356958 0.281906 -0.075042 -0.039944 0.003334 18 H -0.006639 0.003703 -0.000036 -0.028583 -0.000877 19 H 0.539890 -0.028583 -0.000877 0.003703 -0.000036 20 C -0.028583 4.385853 0.598779 -0.015305 -0.000009 21 O -0.000877 0.598779 7.969841 -0.000009 -0.000031 22 C 0.003703 -0.015305 -0.000009 4.385853 0.598779 23 O -0.000036 -0.000009 -0.000031 0.598779 7.969841 Mulliken charges: 1 1 C -0.110983 2 C -0.133307 3 C -0.133307 4 C -0.110983 5 H 0.139981 6 H 0.139981 7 H 0.151547 8 H 0.151547 9 C -0.295119 10 H 0.163179 11 H 0.154866 12 C -0.295119 13 H 0.163179 14 H 0.154866 15 O -0.447025 16 C -0.219523 17 C -0.219523 18 H 0.186193 19 H 0.186193 20 C 0.622646 21 O -0.435969 22 C 0.622646 23 O -0.435969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028998 2 C 0.018241 3 C 0.018241 4 C 0.028998 9 C 0.022927 12 C 0.022927 15 O -0.447025 16 C -0.033330 17 C -0.033330 20 C 0.622646 21 O -0.435969 22 C 0.622646 23 O -0.435969 Electronic spatial extent (au): = 1833.7015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3856 Y= 4.5522 Z= 0.0000 Tot= 4.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1470 YY= -81.1594 ZZ= -82.5513 XY= -2.0133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8056 YY= -3.2068 ZZ= -4.5987 XY= -2.0133 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2664 YYY= 9.1308 ZZZ= 0.0000 XYY= 7.5332 XXY= -8.7857 XXZ= 0.0000 XZZ= 3.3237 YZZ= 25.4851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7101 YYYY= -1201.3957 ZZZZ= -841.1822 XXXY= -5.7652 XXXZ= 0.0000 YYYX= 5.4244 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0441 XXZZ= -182.7122 YYZZ= -360.8558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5943 N-N= 8.324785957146D+02 E-N=-3.092230345011D+03 KE= 6.072042329269D+02 Symmetry A' KE= 3.420493585497D+02 Symmetry A" KE= 2.651548743772D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\10-Feb- 2014\0\\# opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine scf =conver=9\\Title Card Required\\0,1\C,2.3304438092,0.6694543548,-0.694 1047997\C,1.1152033278,1.2970114579,-0.0426095165\C,1.1152031101,-1.29 70117727,-0.0426095165\C,2.3304436968,-0.6694548736,-0.6941047997\H,3. 1302547893,1.2784619441,-1.106452825\H,3.1302545747,-1.2784625971,-1.1 06452825\H,1.1305958005,-2.3893083429,-0.0681820635\H,1.1305962015,2.3 893080255,-0.0681820635\C,1.0438352175,-0.7777117087,1.4217158863\H,0. 149569301,-1.175600899,1.9151863663\H,1.9040134226,-1.1669360466,1.974 4613114\C,1.043835348,0.7777114059,1.4217158863\H,0.1495694983,1.17560 07462,1.9151863663\H,1.9040136185,1.1669355994,1.9744613114\O,-2.15238 84872,0.0000001168,0.1779919647\C,-0.1300474352,-0.7698657763,-0.82506 41896\C,-0.130047306,0.7698656704,-0.8250641896\H,-0.1228147079,-1.192 9588823,-1.8343545068\H,-0.1228145077,1.1929587753,-1.8343545068\C,-1. 4505438268,1.1505968892,-0.173711892\O,-1.8907189434,2.2415772824,0.05 05127546\C,-1.4505440199,-1.1505967734,-0.173711892\O,-1.8907193196,-2 .2415770928,0.0505127546\\Version=ES64L-G09RevD.01\State=1-A'\HF=-612. 7557785\RMSD=3.442e-10\RMSF=2.398e-06\Dipole=1.7879189,-0.0000002,-0.5 550628\Quadrupole=-2.3673668,-3.4190564,5.7864232,0.,1.5421303,-0.0000 001\PG=CS [SG(O1),X(C10H10O2)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 35 minutes 25.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:20:02 2014.