Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124552/Gau-9668.inp" -scrdir="/scratch/webmo-13362/124552/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9669. 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: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------- cis-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 8 A8 3 D7 0 C 10 B10 7 A9 8 D8 0 C 11 B11 10 A10 7 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 12 D20 0 O 12 B23 11 A22 10 D21 0 H 11 B24 10 A23 7 D22 0 H 10 B25 7 A24 8 D23 0 H 6 B26 7 A25 8 D24 0 H 5 B27 6 A26 7 D25 0 O 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.424 B2 1.36807 B3 1.38575 B4 1.37279 B5 1.39639 B6 1.39903 B7 1.36511 B8 1.08233 B9 1.46382 B10 1.34971 B11 1.47542 B12 1.50932 B13 1.39813 B14 1.38407 B15 1.3921 B16 1.38859 B17 1.38892 B18 1.08291 B19 1.08427 B20 1.08295 B21 1.08414 B22 1.08319 B23 1.21707 B24 1.0828 B25 1.08976 B26 1.07693 B27 1.0812 B28 1.42721 B29 1.09127 B30 1.09182 A1 106.34037 A2 109.59521 A3 121.65151 A4 117.46113 A5 121.7489 A6 121.78093 A7 120.63354 A8 114.59149 A9 137.41185 A10 131.24196 A11 118.14595 A12 116.70793 A13 120.79268 A14 119.98347 A15 119.79442 A16 120.20206 A17 118.0454 A18 120.23538 A19 120.12187 A20 119.83715 A21 118.26779 A22 123.4614 A23 113.4886 A24 110.62425 A25 118.91531 A26 121.34457 A27 107.80931 A28 109.62788 A29 109.37128 D1 -0.63865 D2 -179.87252 D3 0.15489 D4 0.21288 D5 -0.36918 D6 -179.58202 D7 -178.71856 D8 -178.55781 D9 1.11082 D10 178.6101 D11 173.45325 D12 -179.72926 D13 -0.1792 D14 -0.01477 D15 0.01413 D16 -178.88599 D17 -179.59064 D18 179.93823 D19 179.83055 D20 0.11602 D21 -2.26716 D22 -178.18198 D23 2.04976 D24 -179.70742 D25 -179.54576 D26 1.01578 D27 119.91872 D28 -117.46371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 estimate D2E/DX2 ! ! R2 R(1,29) 1.4272 estimate D2E/DX2 ! ! R3 R(1,30) 1.0913 estimate D2E/DX2 ! ! R4 R(1,31) 1.0918 estimate D2E/DX2 ! ! R5 R(2,3) 1.3681 estimate D2E/DX2 ! ! R6 R(3,4) 1.3857 estimate D2E/DX2 ! ! R7 R(3,8) 1.3651 estimate D2E/DX2 ! ! R8 R(4,5) 1.3728 estimate D2E/DX2 ! ! R9 R(4,29) 1.3606 estimate D2E/DX2 ! ! R10 R(5,6) 1.3964 estimate D2E/DX2 ! ! R11 R(5,28) 1.0812 estimate D2E/DX2 ! ! R12 R(6,7) 1.399 estimate D2E/DX2 ! ! R13 R(6,27) 1.0769 estimate D2E/DX2 ! ! R14 R(7,8) 1.4178 estimate D2E/DX2 ! ! R15 R(7,10) 1.4638 estimate D2E/DX2 ! ! R16 R(8,9) 1.0823 estimate D2E/DX2 ! ! R17 R(10,11) 1.3497 estimate D2E/DX2 ! ! R18 R(10,26) 1.0898 estimate D2E/DX2 ! ! R19 R(11,12) 1.4754 estimate D2E/DX2 ! ! R20 R(11,25) 1.0828 estimate D2E/DX2 ! ! R21 R(12,13) 1.5093 estimate D2E/DX2 ! ! R22 R(12,24) 1.2171 estimate D2E/DX2 ! ! R23 R(13,14) 1.3981 estimate D2E/DX2 ! ! R24 R(13,18) 1.3967 estimate D2E/DX2 ! ! R25 R(14,15) 1.3841 estimate D2E/DX2 ! ! R26 R(14,23) 1.0832 estimate D2E/DX2 ! ! R27 R(15,16) 1.3921 estimate D2E/DX2 ! ! R28 R(15,22) 1.0841 estimate D2E/DX2 ! ! R29 R(16,17) 1.3886 estimate D2E/DX2 ! ! R30 R(16,21) 1.083 estimate D2E/DX2 ! ! R31 R(17,18) 1.3889 estimate D2E/DX2 ! ! R32 R(17,20) 1.0843 estimate D2E/DX2 ! ! R33 R(18,19) 1.0829 estimate D2E/DX2 ! ! A1 A(2,1,29) 107.8093 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.6279 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.3713 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.3106 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.0774 estimate D2E/DX2 ! ! A6 A(30,1,31) 111.5645 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.3404 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.5952 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.6217 estimate D2E/DX2 ! ! A10 A(4,3,8) 121.7809 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.6515 estimate D2E/DX2 ! ! A12 A(3,4,29) 109.7293 estimate D2E/DX2 ! ! A13 A(5,4,29) 128.6191 estimate D2E/DX2 ! ! A14 A(4,5,6) 117.4611 estimate D2E/DX2 ! ! A15 A(4,5,28) 121.1939 estimate D2E/DX2 ! ! A16 A(6,5,28) 121.3446 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.7489 estimate D2E/DX2 ! ! A18 A(5,6,27) 119.3325 estimate D2E/DX2 ! ! A19 A(7,6,27) 118.9153 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.1606 estimate D2E/DX2 ! ! A21 A(6,7,10) 126.2371 estimate D2E/DX2 ! ! A22 A(8,7,10) 114.5915 estimate D2E/DX2 ! ! A23 A(3,8,7) 118.1954 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.6335 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.1707 estimate D2E/DX2 ! ! A26 A(7,10,11) 137.4119 estimate D2E/DX2 ! ! A27 A(7,10,26) 110.6243 estimate D2E/DX2 ! ! A28 A(11,10,26) 111.9617 estimate D2E/DX2 ! ! A29 A(10,11,12) 131.242 estimate D2E/DX2 ! ! A30 A(10,11,25) 113.4886 estimate D2E/DX2 ! ! A31 A(12,11,25) 115.2661 estimate D2E/DX2 ! ! A32 A(11,12,13) 118.146 estimate D2E/DX2 ! ! A33 A(11,12,24) 123.4614 estimate D2E/DX2 ! ! A34 A(13,12,24) 118.387 estimate D2E/DX2 ! ! A35 A(12,13,14) 116.7079 estimate D2E/DX2 ! ! A36 A(12,13,18) 124.5273 estimate D2E/DX2 ! ! A37 A(14,13,18) 118.7647 estimate D2E/DX2 ! ! A38 A(13,14,15) 120.7927 estimate D2E/DX2 ! ! A39 A(13,14,23) 118.2678 estimate D2E/DX2 ! ! A40 A(15,14,23) 120.9394 estimate D2E/DX2 ! ! A41 A(14,15,16) 119.9835 estimate D2E/DX2 ! ! A42 A(14,15,22) 119.8371 estimate D2E/DX2 ! ! A43 A(16,15,22) 120.1794 estimate D2E/DX2 ! ! A44 A(15,16,17) 119.7944 estimate D2E/DX2 ! ! A45 A(15,16,21) 120.1219 estimate D2E/DX2 ! ! A46 A(17,16,21) 120.0837 estimate D2E/DX2 ! ! A47 A(16,17,18) 120.2021 estimate D2E/DX2 ! ! A48 A(16,17,20) 120.2354 estimate D2E/DX2 ! ! A49 A(18,17,20) 119.5614 estimate D2E/DX2 ! ! A50 A(13,18,17) 120.4617 estimate D2E/DX2 ! ! A51 A(13,18,19) 121.4862 estimate D2E/DX2 ! ! A52 A(17,18,19) 118.0454 estimate D2E/DX2 ! ! A53 A(1,29,4) 106.515 estimate D2E/DX2 ! ! D1 D(29,1,2,3) 1.0158 estimate D2E/DX2 ! ! D2 D(30,1,2,3) 119.9187 estimate D2E/DX2 ! ! D3 D(31,1,2,3) -117.4637 estimate D2E/DX2 ! ! D4 D(2,1,29,4) -1.0165 estimate D2E/DX2 ! ! D5 D(30,1,29,4) -120.1217 estimate D2E/DX2 ! ! D6 D(31,1,29,4) 117.6512 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.6387 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9017 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -179.8725 estimate D2E/DX2 ! ! D10 D(2,3,4,29) 0.0033 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -0.3692 estimate D2E/DX2 ! ! D12 D(8,3,4,29) 179.5066 estimate D2E/DX2 ! ! D13 D(2,3,8,7) 179.6014 estimate D2E/DX2 ! ! D14 D(2,3,8,9) -0.1809 estimate D2E/DX2 ! ! D15 D(4,3,8,7) 0.2003 estimate D2E/DX2 ! ! D16 D(4,3,8,9) -179.582 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.1549 estimate D2E/DX2 ! ! D18 D(3,4,5,28) 179.9139 estimate D2E/DX2 ! ! D19 D(29,4,5,6) -179.6955 estimate D2E/DX2 ! ! D20 D(29,4,5,28) 0.0635 estimate D2E/DX2 ! ! D21 D(3,4,29,1) 0.6327 estimate D2E/DX2 ! ! D22 D(5,4,29,1) -179.5026 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.2129 estimate D2E/DX2 ! ! D24 D(4,5,6,27) 179.5457 estimate D2E/DX2 ! ! D25 D(28,5,6,7) -179.5458 estimate D2E/DX2 ! ! D26 D(28,5,6,27) -0.2129 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.3719 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 178.364 estimate D2E/DX2 ! ! D29 D(27,6,7,8) -179.7074 estimate D2E/DX2 ! ! D30 D(27,6,7,10) -0.9715 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.1602 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 179.9413 estimate D2E/DX2 ! ! D33 D(10,7,8,3) -178.7186 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 1.0625 estimate D2E/DX2 ! ! D35 D(6,7,10,11) 2.6562 estimate D2E/DX2 ! ! D36 D(6,7,10,26) -176.7363 estimate D2E/DX2 ! ! D37 D(8,7,10,11) -178.5578 estimate D2E/DX2 ! ! D38 D(8,7,10,26) 2.0498 estimate D2E/DX2 ! ! D39 D(7,10,11,12) 1.1108 estimate D2E/DX2 ! ! D40 D(7,10,11,25) -178.182 estimate D2E/DX2 ! ! D41 D(26,10,11,12) -179.5023 estimate D2E/DX2 ! ! D42 D(26,10,11,25) 1.2049 estimate D2E/DX2 ! ! D43 D(10,11,12,13) 178.6101 estimate D2E/DX2 ! ! D44 D(10,11,12,24) -2.2672 estimate D2E/DX2 ! ! D45 D(25,11,12,13) -2.1071 estimate D2E/DX2 ! ! D46 D(25,11,12,24) 177.0156 estimate D2E/DX2 ! ! D47 D(11,12,13,14) 173.4533 estimate D2E/DX2 ! ! D48 D(11,12,13,18) -6.6494 estimate D2E/DX2 ! ! D49 D(24,12,13,14) -5.7149 estimate D2E/DX2 ! ! D50 D(24,12,13,18) 174.1825 estimate D2E/DX2 ! ! D51 D(12,13,14,15) -179.7293 estimate D2E/DX2 ! ! D52 D(12,13,14,23) 0.116 estimate D2E/DX2 ! ! D53 D(18,13,14,15) 0.3672 estimate D2E/DX2 ! ! D54 D(18,13,14,23) -179.7875 estimate D2E/DX2 ! ! D55 D(12,13,18,17) 179.738 estimate D2E/DX2 ! ! D56 D(12,13,18,19) -1.2286 estimate D2E/DX2 ! ! D57 D(14,13,18,17) -0.3666 estimate D2E/DX2 ! ! D58 D(14,13,18,19) 178.6668 estimate D2E/DX2 ! ! D59 D(13,14,15,16) -0.1792 estimate D2E/DX2 ! ! D60 D(13,14,15,22) 179.8305 estimate D2E/DX2 ! ! D61 D(23,14,15,16) 179.9797 estimate D2E/DX2 ! ! D62 D(23,14,15,22) -0.0106 estimate D2E/DX2 ! ! D63 D(14,15,16,17) -0.0148 estimate D2E/DX2 ! ! D64 D(14,15,16,21) 179.9382 estimate D2E/DX2 ! ! D65 D(22,15,16,17) 179.9754 estimate D2E/DX2 ! ! D66 D(22,15,16,21) -0.0716 estimate D2E/DX2 ! ! D67 D(15,16,17,18) 0.0141 estimate D2E/DX2 ! ! D68 D(15,16,17,20) -179.5906 estimate D2E/DX2 ! ! D69 D(21,16,17,18) -179.9389 estimate D2E/DX2 ! ! D70 D(21,16,17,20) 0.4563 estimate D2E/DX2 ! ! D71 D(16,17,18,13) 0.1801 estimate D2E/DX2 ! ! D72 D(16,17,18,19) -178.886 estimate D2E/DX2 ! ! D73 D(20,17,18,13) 179.7875 estimate D2E/DX2 ! ! D74 D(20,17,18,19) 0.7214 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 170 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.423999 3 6 0 1.312808 0.000000 1.808895 4 6 0 2.126046 -0.014551 0.686964 5 6 0 3.494984 -0.020347 0.789557 6 6 0 4.044560 -0.014356 2.073240 7 6 0 3.240624 -0.007304 3.218193 8 6 0 1.830397 0.001829 3.072080 9 1 0 1.177754 0.006506 3.935493 10 6 0 3.709227 -0.034375 4.604718 11 6 0 4.892473 -0.028508 5.254036 12 6 0 6.277965 0.032773 4.750532 13 6 0 7.401430 0.053826 5.758225 14 6 0 8.701751 -0.030492 5.251459 15 6 0 9.794860 -0.024186 6.100408 16 6 0 9.606513 0.070671 7.476445 17 6 0 8.320344 0.159032 7.992340 18 6 0 7.223702 0.152681 7.140031 19 1 0 6.237551 0.241780 7.578508 20 1 0 8.165671 0.239869 9.062470 21 1 0 10.460159 0.074796 8.142819 22 1 0 10.796304 -0.093079 5.690860 23 1 0 8.830410 -0.103346 4.178409 24 8 0 6.561692 0.051614 3.567149 25 1 0 4.794273 -0.089941 6.330622 26 1 0 2.866326 -0.079353 5.293969 27 1 0 5.115205 -0.026096 2.188810 28 1 0 4.122479 -0.033103 -0.090836 29 8 0 1.358603 -0.024089 -0.436512 30 1 0 -0.512665 -0.890878 -0.366567 31 1 0 -0.475027 0.913931 -0.362143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423999 0.000000 3 C 2.235076 1.368068 0.000000 4 C 2.234324 2.250223 1.385748 0.000000 5 C 3.583117 3.552161 2.408601 1.372789 0.000000 6 C 4.544997 4.096362 2.744550 2.366951 1.396393 7 C 4.567107 3.704164 2.388022 2.765765 2.441955 8 C 3.576036 2.463032 1.365115 2.403425 2.825111 9 H 4.107950 2.773941 2.130892 3.384175 3.907325 10 C 5.912950 4.886361 3.682477 4.225595 3.821198 11 C 7.179275 6.213396 4.968280 5.339612 4.678099 12 C 7.872831 7.104910 5.771229 5.809755 4.841191 13 C 9.377698 8.577271 7.257508 7.317926 6.320877 14 C 10.163623 9.506359 8.151605 8.004671 6.857047 15 C 11.539274 10.853970 9.505939 9.387021 8.239757 16 C 12.173221 11.354391 10.045480 10.102559 9.059445 17 C 11.538237 10.601723 9.346970 9.579560 8.671584 18 C 10.158013 9.212937 7.961344 8.225335 7.366261 19 H 9.818313 8.766041 7.589465 8.028920 7.326680 20 H 12.200987 11.184005 9.981665 10.329129 9.503901 21 H 13.256169 12.432340 11.126465 11.182808 10.128829 22 H 12.204701 11.609261 10.247683 10.010919 8.794164 23 H 9.769643 9.250600 7.882868 7.559535 6.321232 24 O 7.468803 6.903011 5.535784 5.289121 4.138224 25 H 7.941657 6.860619 5.707425 6.243076 5.691784 26 H 6.020650 4.816512 3.816472 4.666552 4.548453 27 H 5.563892 5.172131 3.821419 3.345257 2.140808 28 H 4.123612 4.392113 3.391802 2.142676 1.081205 29 O 1.427209 2.303884 2.246003 1.360609 2.463205 30 H 1.091265 2.064610 2.976348 2.973326 4.260950 31 H 1.091818 2.061849 2.957199 2.954367 4.237956 6 7 8 9 10 6 C 0.000000 7 C 1.399028 0.000000 8 C 2.429086 1.417805 0.000000 9 H 3.418624 2.184065 1.082334 0.000000 10 C 2.553669 1.463822 2.424932 2.618757 0.000000 11 C 3.291901 2.621776 3.760075 3.941943 1.349710 12 C 3.486862 3.402221 4.753842 5.164990 2.573749 13 C 4.985211 4.875223 6.185021 6.485270 3.869201 14 C 5.638330 5.827402 7.208762 7.638303 5.034241 15 C 7.020265 7.159990 8.520805 8.884948 6.266747 16 C 7.754816 7.659199 8.937066 9.142562 6.560170 17 C 7.303981 6.973070 8.145740 8.215708 5.725014 18 C 5.983913 5.592077 6.757124 6.844262 4.337550 19 H 5.931507 5.296787 6.307810 6.239267 3.913068 20 H 8.117729 7.646748 8.722221 8.670141 6.309251 21 H 8.832194 8.739586 10.009521 10.191629 7.622674 22 H 7.660249 7.950455 9.341011 9.777920 7.170063 23 H 5.229150 5.672472 7.087680 7.657298 5.139358 24 O 2.927810 3.339871 4.757387 5.396712 3.036528 25 H 4.323550 3.479636 4.405801 4.338796 2.039401 26 H 3.430095 2.110482 2.452862 2.168894 1.089758 27 H 1.076929 2.138700 3.401604 4.307608 2.795256 28 H 2.165560 3.424618 3.906264 4.988416 4.713704 29 O 3.676046 4.110858 3.540265 4.375850 5.562332 30 H 5.243019 5.264825 4.255720 4.708559 6.578119 31 H 5.217228 5.241521 4.235658 4.693057 6.563306 11 12 13 14 15 11 C 0.000000 12 C 1.475418 0.000000 13 C 2.560439 1.509325 0.000000 14 C 3.809280 2.475817 1.398127 0.000000 15 C 4.974913 3.767487 2.419025 1.384067 0.000000 16 C 5.212592 4.302473 2.795524 2.404037 1.392103 17 C 4.391330 3.833611 2.418004 2.773774 2.405654 18 C 3.004071 2.572645 1.396692 2.405179 2.779019 19 H 2.699159 2.835977 2.168726 3.400232 3.861343 20 H 5.028919 4.711596 3.396574 3.858016 3.390839 21 H 6.273346 5.385177 3.878473 3.385713 2.150317 22 H 5.920321 4.616865 3.398719 2.141060 1.084143 23 H 4.082881 2.619318 2.136002 1.083188 2.151862 24 O 2.374510 1.217067 2.346482 2.724609 4.108104 25 H 1.082800 2.170964 2.673121 4.054197 5.006315 26 H 2.027179 3.456469 4.560750 5.835785 6.975527 27 H 3.073308 2.813876 4.239568 4.716264 6.099161 28 H 5.400052 5.299934 6.706011 7.036324 8.396874 29 O 6.698551 7.149040 8.654281 9.288427 10.672476 30 H 7.845404 8.552805 10.051787 10.826261 12.199097 31 H 7.825580 8.515796 10.011856 10.798968 12.170259 16 17 18 19 20 16 C 0.000000 17 C 1.388591 0.000000 18 C 2.407838 1.388918 0.000000 19 H 3.374848 2.125120 1.082911 0.000000 20 H 2.149448 1.084268 2.142587 2.433063 0.000000 21 H 1.082951 2.146752 3.389144 4.263420 2.477434 22 H 2.151914 3.389800 3.863156 4.945460 4.289387 23 H 3.392589 3.856822 3.379092 4.289837 4.941025 24 O 4.955188 4.763057 3.635101 4.028924 5.727717 25 H 4.949380 3.905953 2.572185 1.936571 4.351792 26 H 7.086313 6.089692 4.737987 4.085022 6.510497 27 H 6.938321 6.632356 5.384451 5.511829 7.524845 28 H 9.346076 9.110254 7.870041 7.960397 10.010241 29 O 11.430305 10.933659 9.583039 9.386978 11.689162 30 H 12.838815 12.206379 10.830023 10.486779 12.864635 31 H 12.798125 12.154251 10.776481 10.419425 12.803881 21 22 23 24 25 21 H 0.000000 22 H 2.480581 0.000000 23 H 4.290031 2.480393 0.000000 24 O 6.011267 4.739516 2.354725 0.000000 25 H 5.950921 6.036032 4.574123 3.283381 0.000000 26 H 8.112091 7.939916 6.067565 4.081029 2.189005 27 H 8.001808 6.674108 4.215118 1.999546 4.154718 28 H 10.390905 8.830149 6.355785 4.397476 6.456753 29 O 12.508118 11.252539 8.782463 6.565605 7.589615 30 H 13.919233 12.853858 10.419695 8.149168 8.582391 31 H 13.878646 12.833386 10.403971 8.105452 8.577085 26 27 28 29 30 26 H 0.000000 27 H 3.834359 0.000000 28 H 5.529574 2.486431 0.000000 29 O 5.925765 4.583053 2.785423 0.000000 30 H 6.642124 6.241051 4.721902 2.063458 0.000000 31 H 6.644009 6.216245 4.701865 2.060973 1.805206 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.939043 -0.004411 0.028112 2 8 0 -5.059409 -1.123866 -0.000815 3 6 0 -3.789309 -0.615481 -0.000210 4 6 0 -3.842959 0.769162 0.013252 5 6 0 -2.703149 1.534264 0.014158 6 6 0 -1.477980 0.864487 -0.002403 7 6 0 -1.402850 -0.532359 -0.023771 8 6 0 -2.601987 -1.288820 -0.020721 9 1 0 -2.581817 -2.370831 -0.037774 10 6 0 -0.178076 -1.332343 -0.075995 11 6 0 1.153524 -1.111981 -0.075728 12 6 0 1.932456 0.138483 0.004659 13 6 0 3.438537 0.039883 0.012445 14 6 0 4.147387 1.243202 -0.053214 15 6 0 5.531427 1.250937 -0.057142 16 6 0 6.234037 0.050946 0.008532 17 6 0 5.541985 -1.150887 0.078139 18 6 0 4.153092 -1.158163 0.082067 19 1 0 3.649144 -2.113820 0.155910 20 1 0 6.082005 -2.089312 0.136227 21 1 0 7.316975 0.054330 0.004597 22 1 0 6.065420 2.192896 -0.111272 23 1 0 3.585167 2.167693 -0.103427 24 8 0 1.424710 1.243674 0.049356 25 1 0 1.740872 -2.017760 -0.159647 26 1 0 -0.415475 -2.393978 -0.140374 27 1 0 -0.564764 1.435241 -0.009618 28 1 0 -2.753643 2.614250 0.023316 29 8 0 -5.140513 1.178481 0.021615 30 1 0 -6.575304 -0.015167 -0.858406 31 1 0 -6.529431 -0.031379 0.946144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7411582 0.1284105 0.1197153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1241.8276423611 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 581 1.00D-06 EigRej= 6.68D-07 NBFU= 581 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.464345740 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0037 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.68028 -19.67673 -19.61027 -10.66824 -10.63296 Alpha occ. eigenvalues -- -10.61469 -10.60962 -10.57208 -10.56118 -10.55665 Alpha occ. eigenvalues -- -10.55652 -10.55587 -10.55343 -10.55109 -10.55059 Alpha occ. eigenvalues -- -10.54881 -10.54789 -10.54696 -10.54253 -1.26846 Alpha occ. eigenvalues -- -1.17187 -1.16715 -0.98168 -0.97322 -0.91180 Alpha occ. eigenvalues -- -0.87304 -0.86287 -0.85428 -0.84857 -0.78392 Alpha occ. eigenvalues -- -0.75193 -0.72402 -0.71965 -0.69987 -0.67625 Alpha occ. eigenvalues -- -0.63451 -0.61584 -0.61359 -0.60908 -0.58918 Alpha occ. eigenvalues -- -0.56975 -0.54955 -0.53534 -0.52751 -0.52110 Alpha occ. eigenvalues -- -0.51402 -0.50674 -0.49824 -0.49133 -0.47994 Alpha occ. eigenvalues -- -0.47522 -0.47173 -0.46710 -0.45708 -0.43895 Alpha occ. eigenvalues -- -0.43701 -0.42578 -0.41513 -0.40945 -0.40643 Alpha occ. eigenvalues -- -0.34743 -0.32656 -0.31846 -0.31407 -0.30500 Alpha occ. eigenvalues -- -0.26298 Alpha virt. eigenvalues -- -0.05492 -0.00123 0.00683 0.01332 0.01409 Alpha virt. eigenvalues -- 0.01680 0.01808 0.02841 0.02942 0.03664 Alpha virt. eigenvalues -- 0.03936 0.04132 0.04980 0.05489 0.05642 Alpha virt. eigenvalues -- 0.05691 0.05848 0.07173 0.07770 0.08011 Alpha virt. eigenvalues -- 0.08215 0.08552 0.09354 0.09716 0.10078 Alpha virt. eigenvalues -- 0.10728 0.11215 0.11912 0.12278 0.12499 Alpha virt. eigenvalues -- 0.12974 0.13127 0.14081 0.14255 0.14576 Alpha virt. eigenvalues -- 0.14692 0.14899 0.15466 0.16164 0.16414 Alpha virt. eigenvalues -- 0.16605 0.17086 0.17090 0.17736 0.18229 Alpha virt. eigenvalues -- 0.18516 0.18846 0.19278 0.19458 0.20256 Alpha virt. eigenvalues -- 0.20561 0.20749 0.21179 0.21552 0.21772 Alpha virt. eigenvalues -- 0.22260 0.22495 0.22733 0.22877 0.23287 Alpha virt. eigenvalues -- 0.23439 0.23630 0.23731 0.24232 0.24389 Alpha virt. eigenvalues -- 0.24797 0.24869 0.25248 0.25788 0.25985 Alpha virt. eigenvalues -- 0.26304 0.27110 0.27668 0.27832 0.28888 Alpha virt. eigenvalues -- 0.29082 0.29445 0.29794 0.30382 0.31141 Alpha virt. eigenvalues -- 0.31554 0.32083 0.32301 0.32511 0.32732 Alpha virt. eigenvalues -- 0.33379 0.33609 0.34638 0.34712 0.34985 Alpha virt. eigenvalues -- 0.35731 0.35997 0.36567 0.37088 0.38144 Alpha virt. eigenvalues -- 0.39005 0.39971 0.40546 0.41068 0.41512 Alpha virt. eigenvalues -- 0.42122 0.42688 0.43343 0.45726 0.46677 Alpha virt. eigenvalues -- 0.47505 0.47773 0.48841 0.49225 0.50243 Alpha virt. eigenvalues -- 0.51677 0.51814 0.53072 0.53360 0.53579 Alpha virt. eigenvalues -- 0.54479 0.54648 0.55016 0.55556 0.55814 Alpha virt. eigenvalues -- 0.56295 0.56720 0.57393 0.57485 0.58012 Alpha virt. eigenvalues -- 0.58302 0.59044 0.59996 0.60134 0.60644 Alpha virt. eigenvalues -- 0.62104 0.62296 0.63063 0.63316 0.64396 Alpha virt. eigenvalues -- 0.64818 0.65724 0.65836 0.66678 0.66903 Alpha virt. eigenvalues -- 0.67195 0.67325 0.68036 0.68157 0.68403 Alpha virt. eigenvalues -- 0.69549 0.70579 0.70779 0.71268 0.71642 Alpha virt. eigenvalues -- 0.72293 0.73302 0.73546 0.74073 0.74871 Alpha virt. eigenvalues -- 0.75058 0.75364 0.75921 0.76322 0.77074 Alpha virt. eigenvalues -- 0.77839 0.78710 0.79579 0.80468 0.81176 Alpha virt. eigenvalues -- 0.81313 0.81599 0.82765 0.83099 0.83572 Alpha virt. eigenvalues -- 0.84451 0.85048 0.85290 0.85617 0.85919 Alpha virt. eigenvalues -- 0.86996 0.87254 0.87664 0.88039 0.88448 Alpha virt. eigenvalues -- 0.89054 0.89902 0.90253 0.91049 0.91697 Alpha virt. eigenvalues -- 0.92136 0.93001 0.94076 0.94287 0.94638 Alpha virt. eigenvalues -- 0.94936 0.96015 0.97889 0.98239 0.99594 Alpha virt. eigenvalues -- 1.01029 1.01935 1.02107 1.03887 1.04569 Alpha virt. eigenvalues -- 1.06482 1.07885 1.07975 1.08957 1.09205 Alpha virt. eigenvalues -- 1.11572 1.12680 1.13385 1.14422 1.14944 Alpha virt. eigenvalues -- 1.15947 1.16929 1.17956 1.18675 1.20170 Alpha virt. eigenvalues -- 1.21380 1.21635 1.22120 1.22375 1.22733 Alpha virt. eigenvalues -- 1.23268 1.24053 1.24384 1.24895 1.25097 Alpha virt. eigenvalues -- 1.26092 1.26453 1.26825 1.27866 1.28234 Alpha virt. eigenvalues -- 1.28570 1.30204 1.32018 1.33164 1.35402 Alpha virt. eigenvalues -- 1.36559 1.36840 1.37324 1.37655 1.38609 Alpha virt. eigenvalues -- 1.39179 1.39833 1.40190 1.40445 1.41353 Alpha virt. eigenvalues -- 1.42617 1.43398 1.48266 1.49222 1.49986 Alpha virt. eigenvalues -- 1.51236 1.51977 1.53471 1.55422 1.55617 Alpha virt. eigenvalues -- 1.57469 1.58650 1.60235 1.60912 1.61536 Alpha virt. eigenvalues -- 1.61852 1.63807 1.63957 1.65700 1.66609 Alpha virt. eigenvalues -- 1.67758 1.69180 1.69967 1.71298 1.72559 Alpha virt. eigenvalues -- 1.74500 1.75066 1.76716 1.78273 1.78617 Alpha virt. eigenvalues -- 1.79134 1.80444 1.81664 1.81873 1.82509 Alpha virt. eigenvalues -- 1.82951 1.86469 1.87183 1.89270 1.91345 Alpha virt. eigenvalues -- 1.92947 1.93748 1.95877 1.96533 1.99778 Alpha virt. eigenvalues -- 2.01492 2.02875 2.04567 2.06820 2.07548 Alpha virt. eigenvalues -- 2.10015 2.10459 2.17043 2.17834 2.21331 Alpha virt. eigenvalues -- 2.22033 2.25000 2.25258 2.25981 2.26959 Alpha virt. eigenvalues -- 2.27392 2.29008 2.29630 2.36734 2.38976 Alpha virt. eigenvalues -- 2.40960 2.42700 2.43922 2.46669 2.49544 Alpha virt. eigenvalues -- 2.53368 2.55524 2.57887 2.61092 2.61677 Alpha virt. eigenvalues -- 2.63502 2.65063 2.66775 2.67404 2.67530 Alpha virt. eigenvalues -- 2.68312 2.69242 2.70410 2.71150 2.71295 Alpha virt. eigenvalues -- 2.72694 2.74768 2.76059 2.77674 2.78643 Alpha virt. eigenvalues -- 2.78921 2.79462 2.82171 2.84746 2.86522 Alpha virt. eigenvalues -- 2.87227 2.89766 2.90040 2.90206 2.92097 Alpha virt. eigenvalues -- 2.92869 2.94025 2.95849 2.97101 2.98099 Alpha virt. eigenvalues -- 2.99379 2.99938 3.01640 3.03270 3.04689 Alpha virt. eigenvalues -- 3.08669 3.10000 3.11022 3.12206 3.14081 Alpha virt. eigenvalues -- 3.15125 3.15667 3.15943 3.16094 3.18080 Alpha virt. eigenvalues -- 3.18512 3.19083 3.22303 3.22345 3.23335 Alpha virt. eigenvalues -- 3.23988 3.27159 3.28131 3.29790 3.30132 Alpha virt. eigenvalues -- 3.30413 3.30563 3.31201 3.32416 3.32763 Alpha virt. eigenvalues -- 3.33846 3.34659 3.34915 3.36425 3.37206 Alpha virt. eigenvalues -- 3.37860 3.39122 3.39388 3.40676 3.41442 Alpha virt. eigenvalues -- 3.44425 3.44608 3.47149 3.48013 3.48780 Alpha virt. eigenvalues -- 3.49605 3.50067 3.50636 3.51253 3.52930 Alpha virt. eigenvalues -- 3.55042 3.55472 3.56303 3.57890 3.58337 Alpha virt. eigenvalues -- 3.58957 3.59265 3.59891 3.61058 3.61214 Alpha virt. eigenvalues -- 3.61624 3.62798 3.63225 3.64659 3.65696 Alpha virt. eigenvalues -- 3.66209 3.67202 3.68122 3.69046 3.69787 Alpha virt. eigenvalues -- 3.70006 3.73613 3.73865 3.75038 3.75611 Alpha virt. eigenvalues -- 3.76734 3.77621 3.78170 3.78625 3.80075 Alpha virt. eigenvalues -- 3.81395 3.82775 3.83970 3.85947 3.86316 Alpha virt. eigenvalues -- 3.89308 3.89827 3.91260 3.92511 3.94120 Alpha virt. eigenvalues -- 3.94788 3.95716 3.96821 3.98281 3.99536 Alpha virt. eigenvalues -- 4.01369 4.03361 4.05923 4.08559 4.10106 Alpha virt. eigenvalues -- 4.11843 4.14071 4.14727 4.17690 4.18963 Alpha virt. eigenvalues -- 4.19399 4.23741 4.27948 4.42923 4.45708 Alpha virt. eigenvalues -- 4.52215 4.52893 4.59516 4.64586 4.67063 Alpha virt. eigenvalues -- 4.75342 4.79355 4.82478 4.92096 5.12673 Alpha virt. eigenvalues -- 5.14040 5.17676 5.20128 5.29607 5.30059 Alpha virt. eigenvalues -- 5.53014 5.59374 5.69124 5.80682 6.06021 Alpha virt. eigenvalues -- 6.21136 6.83646 6.93420 6.96153 6.96895 Alpha virt. eigenvalues -- 6.99391 7.05293 7.08641 7.10503 7.11462 Alpha virt. eigenvalues -- 7.26517 7.27479 7.32223 7.33935 7.42418 Alpha virt. eigenvalues -- 7.52100 23.75195 23.80074 23.97903 24.03681 Alpha virt. eigenvalues -- 24.06655 24.08955 24.13768 24.15121 24.17785 Alpha virt. eigenvalues -- 24.19991 24.21887 24.23453 24.24740 24.28206 Alpha virt. eigenvalues -- 24.31882 24.37329 50.13830 50.17332 50.19854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931563 0.244770 -0.164380 -0.043758 -0.133219 0.063324 2 O 0.244770 8.398876 0.207008 0.216273 -0.022506 0.046173 3 C -0.164380 0.207008 7.905386 -0.348071 -1.433463 -0.757996 4 C -0.043758 0.216273 -0.348071 7.857646 0.163220 -0.119968 5 C -0.133219 -0.022506 -1.433463 0.163220 8.311220 0.293127 6 C 0.063324 0.046173 -0.757996 -0.119968 0.293127 7.059266 7 C -0.072501 -0.178105 -1.197251 -1.414505 0.379866 -0.250737 8 C -0.089801 -0.472426 0.953170 -1.216882 0.031653 -0.846292 9 H 0.001767 -0.001476 0.010146 -0.004743 -0.013270 -0.020025 10 C 0.053117 0.047422 0.311038 0.243248 -0.513962 0.648302 11 C 0.002065 0.002029 0.095917 0.047317 0.080023 0.053696 12 C 0.004525 0.000679 0.004647 0.008632 -0.209945 0.292343 13 C 0.000744 0.000107 0.036167 0.023720 -0.013130 0.006789 14 C 0.000343 0.000009 0.013634 0.005827 -0.109926 -0.170819 15 C 0.000004 -0.000001 -0.000804 -0.000210 -0.001448 0.016913 16 C 0.000004 0.000000 0.000377 0.000156 -0.002180 -0.004257 17 C -0.000045 0.000001 -0.004657 -0.001291 0.014160 0.033424 18 C -0.000443 -0.000015 -0.027085 -0.009139 0.075376 0.159563 19 H 0.000000 0.000000 0.000108 0.000014 -0.000169 -0.000772 20 H 0.000000 0.000000 0.000001 0.000000 -0.000002 -0.000026 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000005 22 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000004 23 H 0.000000 0.000000 -0.000003 -0.000071 -0.000135 -0.000932 24 O 0.000121 -0.000004 -0.002636 0.005429 -0.017066 -0.104374 25 H 0.000006 0.000000 -0.000315 -0.000547 -0.002189 -0.020141 26 H -0.000185 -0.000042 0.027342 0.008351 -0.006181 -0.064270 27 H 0.000493 0.000241 -0.000229 -0.013245 -0.128018 0.344826 28 H 0.001783 0.000157 -0.017027 -0.019433 0.390088 -0.019118 29 O 0.228790 0.005367 0.214151 0.307798 -0.609469 -0.078130 30 H 0.423981 -0.057720 0.009239 -0.009527 0.008443 -0.000072 31 H 0.439403 -0.058831 0.002622 0.012371 0.005230 -0.000470 7 8 9 10 11 12 1 C -0.072501 -0.089801 0.001767 0.053117 0.002065 0.004525 2 O -0.178105 -0.472426 -0.001476 0.047422 0.002029 0.000679 3 C -1.197251 0.953170 0.010146 0.311038 0.095917 0.004647 4 C -1.414505 -1.216882 -0.004743 0.243248 0.047317 0.008632 5 C 0.379866 0.031653 -0.013270 -0.513962 0.080023 -0.209945 6 C -0.250737 -0.846292 -0.020025 0.648302 0.053696 0.292343 7 C 8.478441 1.038907 -0.059489 -0.625314 -0.472207 -0.383191 8 C 1.038907 7.157312 0.412632 -0.657272 0.007584 -0.286830 9 H -0.059489 0.412632 0.510996 0.016252 0.004883 -0.002396 10 C -0.625314 -0.657272 0.016252 6.238354 0.861828 -0.227499 11 C -0.472207 0.007584 0.004883 0.861828 6.679205 0.083087 12 C -0.383191 -0.286830 -0.002396 -0.227499 0.083087 5.578431 13 C -0.309700 0.009072 -0.000037 -0.368688 -0.740525 0.524598 14 C 0.078669 0.007591 -0.000039 -0.249029 -1.237370 -0.075346 15 C -0.018266 -0.007367 -0.000002 -0.031975 -0.132374 -0.131977 16 C 0.000955 -0.000851 0.000000 -0.027030 -0.069662 -0.118392 17 C -0.061422 0.009098 0.000002 0.183019 -0.320290 0.036399 18 C -0.101138 -0.045282 -0.000017 0.070096 1.119984 0.097874 19 H -0.000956 0.000767 0.000000 -0.000081 0.014985 0.018980 20 H 0.000089 0.000014 0.000000 0.000377 0.003201 0.001730 21 H 0.000005 -0.000001 0.000000 0.000065 0.001085 0.001604 22 H 0.000035 0.000000 0.000000 0.000035 0.002069 0.004495 23 H 0.002122 0.000221 0.000000 0.001833 0.008305 0.027613 24 O 0.096974 0.007151 0.000079 -0.053856 -0.020463 0.475275 25 H 0.014387 0.001523 -0.000087 -0.111182 0.279130 0.044668 26 H -0.069927 0.081453 0.006003 0.394132 -0.040138 -0.002134 27 H 0.082407 0.028946 -0.000351 0.008226 0.001378 -0.000595 28 H 0.021991 -0.009282 0.000073 0.002072 0.001157 0.001097 29 O -0.023601 0.001933 0.000029 0.025499 0.000619 0.001305 30 H 0.005780 0.012889 -0.000018 -0.000123 0.000037 0.000054 31 H -0.003363 -0.002116 -0.000008 -0.000908 -0.000048 -0.000073 13 14 15 16 17 18 1 C 0.000744 0.000343 0.000004 0.000004 -0.000045 -0.000443 2 O 0.000107 0.000009 -0.000001 0.000000 0.000001 -0.000015 3 C 0.036167 0.013634 -0.000804 0.000377 -0.004657 -0.027085 4 C 0.023720 0.005827 -0.000210 0.000156 -0.001291 -0.009139 5 C -0.013130 -0.109926 -0.001448 -0.002180 0.014160 0.075376 6 C 0.006789 -0.170819 0.016913 -0.004257 0.033424 0.159563 7 C -0.309700 0.078669 -0.018266 0.000955 -0.061422 -0.101138 8 C 0.009072 0.007591 -0.007367 -0.000851 0.009098 -0.045282 9 H -0.000037 -0.000039 -0.000002 0.000000 0.000002 -0.000017 10 C -0.368688 -0.249029 -0.031975 -0.027030 0.183019 0.070096 11 C -0.740525 -1.237370 -0.132374 -0.069662 -0.320290 1.119984 12 C 0.524598 -0.075346 -0.131977 -0.118392 0.036399 0.097874 13 C 7.721507 0.009092 -0.025728 -0.500319 0.022864 -0.932255 14 C 0.009092 12.311420 -1.278805 0.402479 -1.315544 -3.333924 15 C -0.025728 -1.278805 6.604963 0.508685 0.493607 0.102335 16 C -0.500319 0.402479 0.508685 5.257727 0.161522 0.148176 17 C 0.022864 -1.315544 0.493607 0.161522 9.797890 -2.604989 18 C -0.932255 -3.333924 0.102335 0.148176 -2.604989 11.696144 19 H -0.031351 -0.018404 0.004003 -0.005106 -0.059288 0.401127 20 H 0.021928 0.012157 -0.006714 -0.017174 0.312764 0.015844 21 H 0.005402 0.013771 -0.037862 0.383774 -0.040792 0.015997 22 H 0.028962 -0.041074 0.377191 -0.034048 0.005153 0.000781 23 H -0.036557 0.435906 -0.090159 0.010136 -0.007018 0.000073 24 O -0.185543 -0.022196 0.032799 -0.006579 -0.029747 -0.123767 25 H 0.119968 0.042811 0.002729 -0.001037 0.005479 -0.065644 26 H -0.006718 -0.001332 -0.000256 0.000091 -0.000320 0.003327 27 H -0.005303 0.003127 -0.002168 0.000108 -0.000430 -0.005196 28 H 0.000068 0.000026 -0.000015 0.000000 0.000003 0.000009 29 O 0.000126 0.000044 0.000001 0.000000 -0.000001 -0.000022 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000121 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 3 C 0.000108 0.000001 0.000000 0.000000 -0.000003 -0.002636 4 C 0.000014 0.000000 0.000000 0.000000 -0.000071 0.005429 5 C -0.000169 -0.000002 0.000001 -0.000002 -0.000135 -0.017066 6 C -0.000772 -0.000026 0.000005 -0.000004 -0.000932 -0.104374 7 C -0.000956 0.000089 0.000005 0.000035 0.002122 0.096974 8 C 0.000767 0.000014 -0.000001 0.000000 0.000221 0.007151 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000079 10 C -0.000081 0.000377 0.000065 0.000035 0.001833 -0.053856 11 C 0.014985 0.003201 0.001085 0.002069 0.008305 -0.020463 12 C 0.018980 0.001730 0.001604 0.004495 0.027613 0.475275 13 C -0.031351 0.021928 0.005402 0.028962 -0.036557 -0.185543 14 C -0.018404 0.012157 0.013771 -0.041074 0.435906 -0.022196 15 C 0.004003 -0.006714 -0.037862 0.377191 -0.090159 0.032799 16 C -0.005106 -0.017174 0.383774 -0.034048 0.010136 -0.006579 17 C -0.059288 0.312764 -0.040792 0.005153 -0.007018 -0.029747 18 C 0.401127 0.015844 0.015997 0.000781 0.000073 -0.123767 19 H 0.547652 -0.004567 -0.000314 0.000088 -0.000309 0.000162 20 H -0.004567 0.539356 -0.004608 -0.000263 0.000065 0.000017 21 H -0.000314 -0.004608 0.537920 -0.004574 -0.000242 0.000014 22 H 0.000088 -0.000263 -0.004574 0.536862 -0.004229 0.000176 23 H -0.000309 0.000065 -0.000242 -0.004229 0.491198 -0.000674 24 O 0.000162 0.000017 0.000014 0.000176 -0.000674 8.362917 25 H -0.001067 -0.000016 -0.000001 -0.000001 0.000016 0.006934 26 H 0.000090 0.000000 0.000000 0.000000 -0.000001 -0.000483 27 H 0.000009 0.000000 0.000000 0.000000 -0.000017 0.003932 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000031 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000006 -0.000185 0.000493 0.001783 0.228790 0.423981 2 O 0.000000 -0.000042 0.000241 0.000157 0.005367 -0.057720 3 C -0.000315 0.027342 -0.000229 -0.017027 0.214151 0.009239 4 C -0.000547 0.008351 -0.013245 -0.019433 0.307798 -0.009527 5 C -0.002189 -0.006181 -0.128018 0.390088 -0.609469 0.008443 6 C -0.020141 -0.064270 0.344826 -0.019118 -0.078130 -0.000072 7 C 0.014387 -0.069927 0.082407 0.021991 -0.023601 0.005780 8 C 0.001523 0.081453 0.028946 -0.009282 0.001933 0.012889 9 H -0.000087 0.006003 -0.000351 0.000073 0.000029 -0.000018 10 C -0.111182 0.394132 0.008226 0.002072 0.025499 -0.000123 11 C 0.279130 -0.040138 0.001378 0.001157 0.000619 0.000037 12 C 0.044668 -0.002134 -0.000595 0.001097 0.001305 0.000054 13 C 0.119968 -0.006718 -0.005303 0.000068 0.000126 0.000001 14 C 0.042811 -0.001332 0.003127 0.000026 0.000044 0.000000 15 C 0.002729 -0.000256 -0.002168 -0.000015 0.000001 0.000000 16 C -0.001037 0.000091 0.000108 0.000000 0.000000 0.000000 17 C 0.005479 -0.000320 -0.000430 0.000003 -0.000001 0.000000 18 C -0.065644 0.003327 -0.005196 0.000009 -0.000022 0.000000 19 H -0.001067 0.000090 0.000009 0.000000 0.000000 0.000000 20 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000016 -0.000001 -0.000017 0.000000 0.000000 0.000000 24 O 0.006934 -0.000483 0.003932 -0.000022 0.000031 0.000000 25 H 0.584059 -0.014875 -0.000176 -0.000001 0.000000 0.000000 26 H -0.014875 0.560964 0.000026 0.000018 -0.000030 0.000000 27 H -0.000176 0.000026 0.477376 -0.002241 -0.000418 -0.000002 28 H -0.000001 0.000018 -0.002241 0.512878 -0.000239 -0.000015 29 O 0.000000 -0.000030 -0.000418 -0.000239 8.404694 -0.056469 30 H 0.000000 0.000000 -0.000002 -0.000015 -0.056469 0.569597 31 H 0.000000 0.000000 0.000001 -0.000016 -0.059151 -0.059518 31 1 C 0.439403 2 O -0.058831 3 C 0.002622 4 C 0.012371 5 C 0.005230 6 C -0.000470 7 C -0.003363 8 C -0.002116 9 H -0.000008 10 C -0.000908 11 C -0.000048 12 C -0.000073 13 C -0.000001 14 C -0.000001 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000001 28 H -0.000016 29 O -0.059151 30 H -0.059518 31 H 0.571530 Mulliken charges: 1 1 C 0.107529 2 O -0.377985 3 C 0.162965 4 C 0.301388 5 C -0.536129 6 C -0.559348 7 C 1.041044 8 C -0.127515 9 H 0.139097 10 C -0.237997 11 C -0.316504 12 C 0.230343 13 C 0.624741 14 C 0.516903 15 C -0.377099 16 C -0.087555 17 C -0.629550 18 C -0.657790 19 H 0.134399 20 H 0.125827 21 H 0.128751 22 H 0.128350 23 H 0.162860 24 O -0.424601 25 H 0.115570 26 H 0.125095 27 H 0.207292 28 H 0.135988 29 O -0.362859 30 H 0.153441 31 H 0.153347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.414317 2 O -0.377985 3 C 0.162965 4 C 0.301388 5 C -0.400141 6 C -0.352056 7 C 1.041044 8 C 0.011582 10 C -0.112902 11 C -0.200934 12 C 0.230343 13 C 0.624741 14 C 0.679763 15 C -0.248748 16 C 0.041196 17 C -0.503723 18 C -0.523391 24 O -0.424601 29 O -0.362859 Electronic spatial extent (au): = 8298.7455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= -1.8582 Z= -0.1009 Tot= 1.9008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6701 YY= -103.4733 ZZ= -115.2628 XY= -2.3206 XZ= -0.2797 YZ= -0.4002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7987 YY= -4.0046 ZZ= -15.7941 XY= -2.3206 XZ= -0.2797 YZ= -0.4002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1703 YYY= -0.4897 ZZZ= 0.6704 XYY= 16.6842 XXY= 1.5922 XXZ= 1.3727 XZZ= -32.6028 YZZ= 3.2833 YYZ= -0.8615 XYZ= -2.5898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8362.9260 YYYY= -821.3041 ZZZZ= -136.4495 XXXY= 31.4243 XXXZ= -4.9004 YYYX= -3.9033 YYYZ= -0.9077 ZZZX= -1.4683 ZZZY= 0.2225 XXYY= -1832.8963 XXZZ= -1814.6232 YYZZ= -187.2656 XXYZ= -14.4241 YYXZ= -0.1581 ZZXY= 4.2778 N-N= 1.241827642361D+03 E-N=-4.447562178796D+03 KE= 8.393674705117D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310682 0.001061985 -0.000263831 2 8 0.000106246 -0.000372194 -0.000144494 3 6 0.000011121 -0.000153853 0.000124553 4 6 -0.000216030 0.000353385 0.000178983 5 6 0.000088591 0.000029570 0.000195042 6 6 -0.000041852 -0.000599978 0.000221854 7 6 0.000283383 0.000186383 0.000271709 8 6 -0.000067579 -0.000002819 -0.000115112 9 1 0.000040145 -0.000048251 -0.000075455 10 6 -0.000939471 -0.000282088 0.000088132 11 6 0.000711670 -0.000281443 0.001360252 12 6 -0.000247724 -0.000735881 -0.000527440 13 6 0.000479991 -0.000083025 0.000653223 14 6 -0.001134402 -0.000271835 0.000036537 15 6 0.000103335 0.000219252 0.001099055 16 6 -0.000854719 -0.000381749 -0.000683655 17 6 0.001200508 0.000514014 -0.000000020 18 6 -0.000784321 0.000335417 -0.000697283 19 1 0.001224754 -0.000298587 -0.001104607 20 1 0.000416786 -0.000138349 -0.001061632 21 1 -0.000075467 0.000046162 0.000018237 22 1 -0.000796379 0.000057295 0.000577108 23 1 -0.000334778 0.000136892 0.000855716 24 8 -0.000552720 0.000496175 0.001142854 25 1 0.000706714 0.000564854 -0.001729209 26 1 0.000812247 -0.000034095 -0.000875957 27 1 -0.000083479 0.000236333 0.000136306 28 1 -0.000009815 0.000051218 0.000017887 29 8 -0.000042792 -0.000370315 0.000000752 30 1 0.000358454 0.000261284 0.000334750 31 1 -0.000051735 -0.000495758 -0.000034259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729209 RMS 0.000549407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907702 RMS 0.000471698 Search for a local minimum. Step number 1 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00643 0.00879 0.01091 0.01245 0.01502 Eigenvalues --- 0.01665 0.01776 0.01911 0.02006 0.02010 Eigenvalues --- 0.02119 0.02137 0.02170 0.02180 0.02203 Eigenvalues --- 0.02214 0.02219 0.02224 0.02235 0.02238 Eigenvalues --- 0.02245 0.02258 0.02299 0.02350 0.02402 Eigenvalues --- 0.02754 0.07546 0.10031 0.11753 0.12015 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22452 Eigenvalues --- 0.23474 0.23499 0.23819 0.24632 0.24994 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.31418 Eigenvalues --- 0.34603 0.34667 0.34841 0.35099 0.35484 Eigenvalues --- 0.35498 0.35612 0.35640 0.35645 0.35658 Eigenvalues --- 0.35714 0.35849 0.36368 0.36490 0.37699 Eigenvalues --- 0.40417 0.41036 0.42417 0.42466 0.42784 Eigenvalues --- 0.45330 0.46101 0.46413 0.46669 0.47404 Eigenvalues --- 0.48061 0.48831 0.49222 0.50987 0.51916 Eigenvalues --- 0.55083 0.96695 RFO step: Lambda=-2.89266532D-04 EMin= 6.42597536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06444634 RMS(Int)= 0.00084195 Iteration 2 RMS(Cart)= 0.00216958 RMS(Int)= 0.00004037 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00004036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69097 -0.00006 0.00000 -0.00015 -0.00015 2.69081 R2 2.69703 -0.00006 0.00000 -0.00013 -0.00013 2.69690 R3 2.06219 -0.00050 0.00000 -0.00143 -0.00143 2.06077 R4 2.06324 -0.00038 0.00000 -0.00110 -0.00110 2.06214 R5 2.58527 -0.00004 0.00000 -0.00009 -0.00009 2.58519 R6 2.61868 -0.00016 0.00000 -0.00030 -0.00031 2.61837 R7 2.57969 -0.00014 0.00000 -0.00026 -0.00027 2.57943 R8 2.59420 0.00010 0.00000 0.00022 0.00022 2.59441 R9 2.57118 0.00003 0.00000 0.00007 0.00007 2.57125 R10 2.63880 -0.00019 0.00000 -0.00042 -0.00042 2.63838 R11 2.04318 -0.00002 0.00000 -0.00005 -0.00005 2.04313 R12 2.64378 -0.00054 0.00000 -0.00121 -0.00121 2.64257 R13 2.03510 -0.00007 0.00000 -0.00019 -0.00019 2.03491 R14 2.67926 0.00004 0.00000 0.00008 0.00008 2.67935 R15 2.76622 -0.00079 0.00000 -0.00215 -0.00215 2.76407 R16 2.04531 -0.00009 0.00000 -0.00025 -0.00025 2.04507 R17 2.55058 0.00002 0.00000 0.00003 0.00003 2.55061 R18 2.05934 -0.00118 0.00000 -0.00339 -0.00339 2.05596 R19 2.78814 -0.00144 0.00000 -0.00410 -0.00410 2.78404 R20 2.04620 -0.00182 0.00000 -0.00509 -0.00509 2.04111 R21 2.85221 -0.00061 0.00000 -0.00194 -0.00194 2.85027 R22 2.29992 -0.00123 0.00000 -0.00128 -0.00128 2.29865 R23 2.64208 -0.00179 0.00000 -0.00389 -0.00389 2.63818 R24 2.63937 -0.00191 0.00000 -0.00415 -0.00414 2.63522 R25 2.61551 -0.00001 0.00000 -0.00002 -0.00002 2.61549 R26 2.04693 -0.00090 0.00000 -0.00253 -0.00253 2.04440 R27 2.63069 -0.00170 0.00000 -0.00359 -0.00359 2.62710 R28 2.04873 -0.00096 0.00000 -0.00271 -0.00271 2.04603 R29 2.62406 -0.00180 0.00000 -0.00377 -0.00377 2.62028 R30 2.04648 -0.00005 0.00000 -0.00013 -0.00013 2.04635 R31 2.62467 -0.00002 0.00000 -0.00005 -0.00005 2.62462 R32 2.04897 -0.00111 0.00000 -0.00313 -0.00313 2.04584 R33 2.04640 -0.00158 0.00000 -0.00444 -0.00444 2.04197 A1 1.88163 -0.00005 0.00000 -0.00022 -0.00022 1.88141 A2 1.91337 -0.00027 0.00000 -0.00349 -0.00349 1.90988 A3 1.90889 0.00028 0.00000 0.00348 0.00348 1.91237 A4 1.90783 -0.00017 0.00000 -0.00270 -0.00271 1.90513 A5 1.90376 0.00025 0.00000 0.00327 0.00327 1.90703 A6 1.94717 -0.00004 0.00000 -0.00032 -0.00032 1.94685 A7 1.85599 0.00008 0.00000 0.00028 0.00028 1.85627 A8 1.91280 -0.00005 0.00000 -0.00025 -0.00025 1.91255 A9 2.24487 0.00014 0.00000 0.00053 0.00053 2.24541 A10 2.12548 -0.00009 0.00000 -0.00025 -0.00026 2.12522 A11 2.12322 0.00000 0.00000 0.00008 0.00008 2.12330 A12 1.91514 0.00004 0.00000 0.00014 0.00014 1.91528 A13 2.24483 -0.00004 0.00000 -0.00022 -0.00022 2.24460 A14 2.05008 0.00002 0.00000 0.00010 0.00010 2.05018 A15 2.11523 0.00000 0.00000 0.00000 -0.00001 2.11522 A16 2.11786 -0.00002 0.00000 -0.00008 -0.00009 2.11778 A17 2.12492 -0.00005 0.00000 -0.00028 -0.00029 2.12463 A18 2.08275 0.00017 0.00000 0.00114 0.00111 2.08385 A19 2.07546 -0.00012 0.00000 -0.00073 -0.00076 2.07470 A20 2.07975 0.00015 0.00000 0.00058 0.00057 2.08032 A21 2.20325 -0.00048 0.00000 -0.00180 -0.00183 2.20142 A22 2.00000 0.00033 0.00000 0.00145 0.00142 2.00142 A23 2.06290 -0.00004 0.00000 -0.00018 -0.00018 2.06272 A24 2.10545 0.00000 0.00000 0.00000 -0.00001 2.10544 A25 2.11483 0.00003 0.00000 0.00020 0.00019 2.11502 A26 2.39829 -0.00042 0.00000 -0.00190 -0.00193 2.39636 A27 1.93076 0.00004 0.00000 -0.00006 -0.00008 1.93067 A28 1.95410 0.00038 0.00000 0.00207 0.00204 1.95614 A29 2.29060 -0.00014 0.00000 -0.00062 -0.00065 2.28996 A30 1.98075 0.00064 0.00000 0.00394 0.00392 1.98467 A31 2.01177 -0.00050 0.00000 -0.00319 -0.00321 2.00856 A32 2.06204 -0.00068 0.00000 -0.00252 -0.00281 2.05922 A33 2.15481 0.00005 0.00000 0.00037 0.00009 2.15489 A34 2.06624 0.00064 0.00000 0.00273 0.00244 2.06869 A35 2.03694 0.00050 0.00000 0.00202 0.00201 2.03894 A36 2.17341 -0.00034 0.00000 -0.00134 -0.00135 2.17207 A37 2.07283 -0.00016 0.00000 -0.00069 -0.00070 2.07213 A38 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A39 2.06416 -0.00024 0.00000 -0.00149 -0.00149 2.06267 A40 2.11079 0.00024 0.00000 0.00149 0.00149 2.11227 A41 2.09411 0.00020 0.00000 0.00093 0.00093 2.09504 A42 2.09155 0.00015 0.00000 0.00106 0.00106 2.09261 A43 2.09753 -0.00034 0.00000 -0.00199 -0.00199 2.09554 A44 2.09081 -0.00030 0.00000 -0.00131 -0.00131 2.08949 A45 2.09652 0.00022 0.00000 0.00112 0.00112 2.09764 A46 2.09586 0.00007 0.00000 0.00019 0.00019 2.09604 A47 2.09792 0.00011 0.00000 0.00046 0.00046 2.09838 A48 2.09850 -0.00032 0.00000 -0.00186 -0.00186 2.09664 A49 2.08674 0.00021 0.00000 0.00142 0.00142 2.08816 A50 2.10245 0.00015 0.00000 0.00059 0.00059 2.10305 A51 2.12033 -0.00060 0.00000 -0.00361 -0.00361 2.11672 A52 2.06028 0.00046 0.00000 0.00300 0.00300 2.06328 A53 1.85904 -0.00002 0.00000 -0.00003 -0.00003 1.85900 D1 0.01773 0.00024 0.00000 0.00344 0.00344 0.02117 D2 2.09298 -0.00015 0.00000 -0.00190 -0.00189 2.09108 D3 -2.05013 -0.00019 0.00000 -0.00229 -0.00229 -2.05242 D4 -0.01774 -0.00025 0.00000 -0.00389 -0.00389 -0.02163 D5 -2.09652 0.00020 0.00000 0.00193 0.00193 -2.09459 D6 2.05340 0.00019 0.00000 0.00196 0.00196 2.05536 D7 -0.01115 -0.00014 0.00000 -0.00171 -0.00171 -0.01285 D8 3.13988 -0.00021 0.00000 -0.00573 -0.00573 3.13414 D9 -3.13937 0.00004 0.00000 0.00063 0.00063 -3.13874 D10 0.00006 -0.00003 0.00000 -0.00076 -0.00076 -0.00070 D11 -0.00644 0.00011 0.00000 0.00433 0.00433 -0.00211 D12 3.13298 0.00004 0.00000 0.00294 0.00294 3.13592 D13 3.13464 0.00011 0.00000 0.00577 0.00577 3.14040 D14 -0.00316 -0.00004 0.00000 -0.00073 -0.00073 -0.00389 D15 0.00350 0.00004 0.00000 0.00131 0.00130 0.00480 D16 -3.13430 -0.00011 0.00000 -0.00519 -0.00519 -3.13949 D17 0.00270 -0.00011 0.00000 -0.00402 -0.00402 -0.00132 D18 3.14009 0.00001 0.00000 0.00102 0.00103 3.14112 D19 -3.13628 -0.00003 0.00000 -0.00235 -0.00235 -3.13863 D20 0.00111 0.00008 0.00000 0.00270 0.00270 0.00381 D21 0.01104 0.00017 0.00000 0.00288 0.00288 0.01393 D22 -3.13291 0.00010 0.00000 0.00137 0.00137 -3.13154 D23 0.00372 -0.00003 0.00000 -0.00182 -0.00182 0.00190 D24 3.13366 0.00026 0.00000 0.01212 0.01212 -3.13740 D25 -3.13366 -0.00014 0.00000 -0.00687 -0.00687 -3.14054 D26 -0.00372 0.00015 0.00000 0.00706 0.00707 0.00335 D27 -0.00649 0.00017 0.00000 0.00730 0.00730 0.00081 D28 3.11304 0.00040 0.00000 0.02047 0.02046 3.13350 D29 -3.13649 -0.00012 0.00000 -0.00659 -0.00658 3.14012 D30 -0.01696 0.00011 0.00000 0.00658 0.00658 -0.01038 D31 0.00280 -0.00017 0.00000 -0.00691 -0.00691 -0.00411 D32 3.14057 -0.00002 0.00000 -0.00038 -0.00037 3.14019 D33 -3.11923 -0.00036 0.00000 -0.01855 -0.01856 -3.13779 D34 0.01854 -0.00021 0.00000 -0.01202 -0.01203 0.00651 D35 0.04636 0.00006 0.00000 0.00305 0.00305 0.04941 D36 -3.08463 -0.00023 0.00000 -0.01148 -0.01147 -3.09610 D37 -3.11642 0.00029 0.00000 0.01569 0.01568 -3.10074 D38 0.03578 -0.00001 0.00000 0.00116 0.00116 0.03694 D39 0.01939 -0.00036 0.00000 -0.01268 -0.01267 0.00672 D40 -3.10986 -0.00064 0.00000 -0.02706 -0.02707 -3.13694 D41 -3.13291 -0.00006 0.00000 0.00198 0.00199 -3.13092 D42 0.02103 -0.00034 0.00000 -0.01241 -0.01242 0.00861 D43 3.11733 -0.00056 0.00000 -0.04855 -0.04852 3.06881 D44 -0.03957 -0.00014 0.00000 -0.00313 -0.00314 -0.04270 D45 -0.03678 -0.00027 0.00000 -0.03392 -0.03392 -0.07069 D46 3.08951 0.00014 0.00000 0.01150 0.01147 3.10097 D47 3.02733 -0.00007 0.00000 -0.02390 -0.02389 3.00344 D48 -0.11605 -0.00021 0.00000 -0.03210 -0.03209 -0.14814 D49 -0.09974 -0.00046 0.00000 -0.06695 -0.06696 -0.16670 D50 3.04006 -0.00060 0.00000 -0.07515 -0.07516 2.96489 D51 -3.13687 -0.00009 0.00000 -0.00529 -0.00529 3.14102 D52 0.00202 -0.00006 0.00000 -0.00391 -0.00391 -0.00189 D53 0.00641 0.00004 0.00000 0.00242 0.00242 0.00883 D54 -3.13788 0.00007 0.00000 0.00380 0.00380 -3.13408 D55 3.13702 0.00018 0.00000 0.00924 0.00923 -3.13693 D56 -0.02144 0.00016 0.00000 0.00840 0.00840 -0.01304 D57 -0.00640 0.00004 0.00000 0.00089 0.00089 -0.00551 D58 3.11832 0.00002 0.00000 0.00005 0.00005 3.11838 D59 -0.00313 -0.00002 0.00000 -0.00125 -0.00125 -0.00438 D60 3.13864 -0.00002 0.00000 -0.00109 -0.00109 3.13755 D61 3.14124 -0.00005 0.00000 -0.00266 -0.00267 3.13857 D62 -0.00018 -0.00005 0.00000 -0.00250 -0.00250 -0.00269 D63 -0.00026 -0.00007 0.00000 -0.00324 -0.00324 -0.00350 D64 3.14051 0.00002 0.00000 0.00108 0.00108 3.14159 D65 3.14116 -0.00007 0.00000 -0.00341 -0.00341 3.13775 D66 -0.00125 0.00002 0.00000 0.00091 0.00091 -0.00034 D67 0.00025 0.00014 0.00000 0.00654 0.00654 0.00679 D68 -3.13445 0.00002 0.00000 0.00093 0.00094 -3.13351 D69 -3.14053 0.00005 0.00000 0.00223 0.00223 -3.13830 D70 0.00796 -0.00008 0.00000 -0.00338 -0.00338 0.00458 D71 0.00314 -0.00013 0.00000 -0.00537 -0.00538 -0.00224 D72 -3.12215 -0.00010 0.00000 -0.00450 -0.00451 -3.12666 D73 3.13788 0.00000 0.00000 0.00018 0.00019 3.13807 D74 0.01259 0.00002 0.00000 0.00105 0.00106 0.01365 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.313119 0.001800 NO RMS Displacement 0.064829 0.001200 NO Predicted change in Energy=-1.473941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003699 0.078380 0.005956 2 8 0 0.002818 0.021976 1.428755 3 6 0 1.315189 -0.004290 1.814078 4 6 0 2.128881 0.016562 0.692779 5 6 0 3.497762 -0.006000 0.795364 6 6 0 4.046756 -0.049404 2.078336 7 6 0 3.242513 -0.071716 3.222097 8 6 0 1.832322 -0.050723 3.076446 9 1 0 1.179568 -0.068304 3.939446 10 6 0 3.712642 -0.126557 4.606080 11 6 0 4.897841 -0.125540 5.251880 12 6 0 6.279296 -0.055186 4.744830 13 6 0 7.399747 0.021058 5.751677 14 6 0 8.700503 -0.084797 5.255864 15 6 0 9.790274 -0.024922 6.107000 16 6 0 9.597751 0.147673 7.472946 17 6 0 8.311051 0.263464 7.976572 18 6 0 7.217544 0.199432 7.122666 19 1 0 6.230128 0.307561 7.548031 20 1 0 8.153781 0.405565 9.038230 21 1 0 10.448646 0.194851 8.141063 22 1 0 10.792688 -0.112390 5.707280 23 1 0 8.831957 -0.215901 4.190064 24 8 0 6.558722 -0.025014 3.561353 25 1 0 4.807014 -0.185294 6.326502 26 1 0 2.871853 -0.179446 5.294518 27 1 0 5.117146 -0.064119 2.195000 28 1 0 4.125600 0.010079 -0.084698 29 8 0 1.362223 0.055531 -0.430641 30 1 0 -0.514780 -0.794568 -0.391981 31 1 0 -0.464716 1.007338 -0.323324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423917 0.000000 3 C 2.235207 1.368021 0.000000 4 C 2.234267 2.249853 1.385584 0.000000 5 C 3.583122 3.551986 2.408611 1.372905 0.000000 6 C 4.545042 4.096400 2.744691 2.366932 1.396172 7 C 4.566838 3.704116 2.387811 2.765035 2.441005 8 C 3.576093 2.463180 1.364974 2.402987 2.824717 9 H 4.108105 2.774249 2.130652 3.383673 3.906809 10 C 5.912647 4.886742 3.682119 4.224063 3.818673 11 C 7.177321 6.212834 4.966747 5.335985 4.672799 12 C 7.864979 7.099049 5.764916 5.800880 4.830904 13 C 9.365796 8.567509 7.247563 7.305785 6.308031 14 C 10.159851 9.503047 8.148327 8.001140 6.853524 15 C 11.533016 10.848155 9.500351 9.381495 8.234655 16 C 12.157573 11.340670 10.032283 10.088205 9.045639 17 C 11.514213 10.581067 9.326849 9.556874 8.649284 18 C 10.134189 9.192627 7.941058 8.201913 7.342597 19 H 9.782835 8.735359 7.558578 7.993710 7.291273 20 H 12.170164 11.157485 9.956038 10.300355 9.475904 21 H 13.239730 12.417741 11.112625 11.168134 10.115059 22 H 12.204253 11.607977 10.246545 10.011164 8.795123 23 H 9.774022 9.253924 7.886184 7.564144 6.326270 24 O 7.457873 6.894205 5.527028 5.277683 4.125595 25 H 7.942964 6.863759 5.708553 6.241153 5.686808 26 H 6.021766 4.818304 3.816719 4.665450 4.545792 27 H 5.564132 5.172127 3.821460 3.345580 2.141206 28 H 4.123464 4.391812 3.391750 2.142755 1.081179 29 O 1.427139 2.303575 2.246009 1.360645 2.463210 30 H 1.090510 2.061488 2.973218 2.970451 4.258183 31 H 1.091237 2.063808 2.959719 2.956492 4.240229 6 7 8 9 10 6 C 0.000000 7 C 1.398389 0.000000 8 C 2.428981 1.417849 0.000000 9 H 3.418311 2.184111 1.082203 0.000000 10 C 2.550896 1.462682 2.425105 2.619972 0.000000 11 C 3.286567 2.619738 3.759723 3.943515 1.349725 12 C 3.477708 3.397211 4.749643 5.162949 2.571392 13 C 4.974026 4.867235 6.177235 6.479413 3.863797 14 C 5.635184 5.824606 7.205758 7.635292 5.030181 15 C 7.015605 7.155280 8.515511 8.879438 6.261046 16 C 7.743009 7.648980 8.925831 9.132254 6.551994 17 C 7.285004 6.957547 8.129200 8.201616 5.714692 18 C 5.963311 5.575736 6.740556 6.830939 4.327102 19 H 5.900178 5.270997 6.282049 6.218627 3.896316 20 H 8.094120 7.627304 8.701260 8.652271 6.296891 21 H 8.820459 8.729011 9.997584 10.180306 7.614011 22 H 7.660339 7.948769 9.338804 9.774418 7.165186 23 H 5.233093 5.674472 7.089593 7.657914 5.136968 24 O 2.917174 3.333844 4.751280 5.392599 3.033470 25 H 4.317797 3.478203 4.407921 4.343971 2.039842 26 H 3.426533 2.108061 2.452965 2.170806 1.087966 27 H 1.076829 2.137577 3.401058 4.306695 2.791028 28 H 2.165289 3.423657 3.905849 4.987883 4.710903 29 O 3.675962 4.110252 3.540048 4.375654 5.561131 30 H 5.240740 5.263205 4.253490 4.707391 6.580118 31 H 5.219009 5.241937 4.237252 4.693813 6.560110 11 12 13 14 15 11 C 0.000000 12 C 1.473250 0.000000 13 C 2.555547 1.508298 0.000000 14 C 3.802882 2.474728 1.396066 0.000000 15 C 4.967620 3.766084 2.417227 1.384058 0.000000 16 C 5.205471 4.300687 2.794641 2.403028 1.390202 17 C 4.384664 3.830630 2.416484 2.770417 2.401368 18 C 2.997744 2.568899 1.394499 2.401021 2.775040 19 H 2.689773 2.827002 2.162633 3.392746 3.855094 20 H 5.021919 4.707363 3.393796 3.853006 3.384603 21 H 6.265897 5.383344 3.877519 3.385052 2.149225 22 H 5.912426 4.615224 3.395854 2.140508 1.082710 23 H 4.075891 2.617188 2.132137 1.081849 2.151624 24 O 2.372027 1.216391 2.346692 2.731697 4.113787 25 H 1.080108 2.164770 2.663695 4.039260 4.990669 26 H 2.027153 3.453732 4.555329 5.829547 6.967679 27 H 3.065352 2.802197 4.226993 4.712724 6.094539 28 H 5.393869 5.288385 6.692043 7.032805 8.392073 29 O 6.695105 7.139704 8.641408 9.284740 10.666736 30 H 7.848391 8.549444 10.052339 10.831592 12.207508 31 H 7.818141 8.502754 9.986398 10.785237 12.148227 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.406400 1.388890 0.000000 19 H 3.372252 2.125049 1.080564 0.000000 20 H 2.145151 1.082610 2.142059 2.435311 0.000000 21 H 1.082880 2.145012 3.387797 4.261488 2.472997 22 H 2.147808 3.383707 3.857746 4.937780 4.281044 23 H 3.390566 3.852113 3.373275 4.280125 4.934659 24 O 4.956417 4.758995 3.628687 4.013999 5.720647 25 H 4.937242 3.899024 2.567595 1.939148 4.347808 26 H 7.077447 6.080663 4.729768 4.073514 6.500491 27 H 6.926571 6.613238 5.363117 5.480130 7.501437 28 H 9.331739 9.086600 7.844876 7.923137 9.980505 29 O 11.414863 10.909202 9.558135 9.349825 11.657929 30 H 12.845551 12.208498 10.828056 10.476272 12.865192 31 H 12.758294 12.101888 10.729053 10.357068 12.738890 21 22 23 24 25 21 H 0.000000 22 H 2.477108 0.000000 23 H 4.288682 2.481355 0.000000 24 O 6.012786 4.747537 2.366287 0.000000 25 H 5.938447 6.018060 4.556915 3.277228 0.000000 26 H 8.102512 7.931866 6.061682 4.076851 2.193142 27 H 7.990471 6.674595 4.219377 1.986603 4.144898 28 H 10.376811 8.832444 6.361954 4.383492 6.450271 29 O 12.492262 11.253264 8.787578 6.553328 7.588384 30 H 13.927975 12.865659 10.425521 8.139748 8.592481 31 H 13.835008 12.819949 10.406493 8.092289 8.569346 26 27 28 29 30 26 H 0.000000 27 H 3.829053 0.000000 28 H 5.526641 2.487105 0.000000 29 O 5.925507 4.583422 2.785318 0.000000 30 H 6.647099 6.240562 4.719640 2.060898 0.000000 31 H 6.640880 6.216683 4.703452 2.062803 1.803908 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.932102 -0.004749 0.103612 2 8 0 -5.054868 -1.123313 0.021055 3 6 0 -3.784714 -0.615788 -0.003645 4 6 0 -3.836606 0.768032 0.043177 5 6 0 -2.696503 1.532751 0.027751 6 6 0 -1.472907 0.863352 -0.035615 7 6 0 -1.399726 -0.532274 -0.084249 8 6 0 -2.598922 -1.288592 -0.069872 9 1 0 -2.579842 -2.369969 -0.107615 10 6 0 -0.175892 -1.329590 -0.161427 11 6 0 1.155171 -1.105944 -0.164477 12 6 0 1.929419 0.144307 -0.075714 13 6 0 3.432877 0.042621 -0.010615 14 6 0 4.149489 1.237485 -0.098765 15 6 0 5.532591 1.239634 -0.047371 16 6 0 6.225375 0.043247 0.098809 17 6 0 5.524707 -1.149271 0.196843 18 6 0 4.136929 -1.151470 0.141319 19 1 0 3.623355 -2.097548 0.235104 20 1 0 6.057204 -2.084003 0.318363 21 1 0 7.307497 0.042125 0.139300 22 1 0 6.073923 2.174416 -0.120871 23 1 0 3.594192 2.159335 -0.209384 24 8 0 1.418889 1.247066 -0.021949 25 1 0 1.746697 -2.006118 -0.244574 26 1 0 -0.412715 -2.389087 -0.232501 27 1 0 -0.558892 1.432599 -0.045422 28 1 0 -2.745726 2.612196 0.064143 29 8 0 -5.132978 1.177660 0.097743 30 1 0 -6.591022 0.004365 -0.765268 31 1 0 -6.498140 -0.052121 1.035361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7369350 0.1287130 0.1200721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1242.7692105173 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.14D-06 NBF= 585 NBsUse= 581 1.00D-06 EigRej= 6.86D-07 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000001 0.000181 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.464441656 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079561 -0.000295367 -0.000005236 2 8 -0.000052693 0.000017369 -0.000007123 3 6 -0.000059571 -0.000031523 0.000134445 4 6 0.000096065 -0.000003649 -0.000056708 5 6 -0.000076223 0.000090431 -0.000038117 6 6 0.000018911 0.000258684 -0.000272348 7 6 0.000024807 -0.000079863 0.000152777 8 6 -0.000071866 0.000190852 -0.000047941 9 1 -0.000010645 -0.000063390 0.000040818 10 6 -0.000196047 -0.000107252 -0.000062955 11 6 0.000014120 -0.001136376 0.000072647 12 6 -0.000697149 0.005268864 0.000061484 13 6 0.000283151 -0.001654208 0.000014228 14 6 -0.000117099 -0.000265081 -0.000102543 15 6 0.000157647 -0.000030841 -0.000100541 16 6 0.000039290 0.000106460 -0.000115810 17 6 -0.000054505 0.000103485 0.000167944 18 6 -0.000178109 0.000173803 0.000162848 19 1 -0.000121214 0.000022247 -0.000059126 20 1 -0.000077089 0.000087460 -0.000010672 21 1 0.000020740 -0.000029011 0.000011591 22 1 0.000035146 -0.000061577 -0.000060444 23 1 0.000112358 0.000012510 -0.000146320 24 8 0.000947719 -0.001908528 0.000237458 25 1 0.000122489 -0.000565879 0.000069362 26 1 0.000010033 0.000007658 0.000057420 27 1 -0.000215283 -0.000268761 -0.000110197 28 1 -0.000003827 -0.000038700 -0.000041216 29 8 0.000002215 0.000109821 0.000001372 30 1 -0.000111496 -0.000023214 -0.000034438 31 1 0.000078565 0.000113574 0.000087343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268864 RMS 0.000641554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524256 RMS 0.000357426 Search for a local minimum. Step number 2 out of a maximum of 170 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 DE= -9.59D-05 DEPred=-1.47D-04 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1420D-01 Trust test= 6.51D-01 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 0 Eigenvalues --- 0.00303 0.01003 0.01243 0.01489 0.01503 Eigenvalues --- 0.01676 0.01821 0.01945 0.02008 0.02088 Eigenvalues --- 0.02132 0.02156 0.02178 0.02195 0.02207 Eigenvalues --- 0.02214 0.02222 0.02232 0.02237 0.02244 Eigenvalues --- 0.02256 0.02292 0.02344 0.02401 0.02587 Eigenvalues --- 0.03426 0.07656 0.10033 0.11752 0.12013 Eigenvalues --- 0.15693 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21910 0.22000 0.22000 0.22448 0.22912 Eigenvalues --- 0.23493 0.23646 0.23820 0.24592 0.24643 Eigenvalues --- 0.24996 0.24999 0.24999 0.26769 0.31375 Eigenvalues --- 0.34607 0.34678 0.34829 0.35218 0.35483 Eigenvalues --- 0.35515 0.35606 0.35640 0.35651 0.35711 Eigenvalues --- 0.35844 0.35970 0.36384 0.37075 0.37718 Eigenvalues --- 0.40418 0.41047 0.42365 0.42518 0.42769 Eigenvalues --- 0.45331 0.46106 0.46406 0.46994 0.47531 Eigenvalues --- 0.48076 0.48832 0.49227 0.50983 0.51918 Eigenvalues --- 0.55239 0.96544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.78857635D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75597 0.24403 Iteration 1 RMS(Cart)= 0.14365933 RMS(Int)= 0.00519096 Iteration 2 RMS(Cart)= 0.01092022 RMS(Int)= 0.00011914 Iteration 3 RMS(Cart)= 0.00005411 RMS(Int)= 0.00011692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69081 -0.00002 0.00004 -0.00039 -0.00035 2.69046 R2 2.69690 -0.00001 0.00003 -0.00033 -0.00029 2.69661 R3 2.06077 0.00008 0.00035 -0.00308 -0.00273 2.05803 R4 2.06214 0.00004 0.00027 -0.00243 -0.00216 2.05998 R5 2.58519 0.00000 0.00002 -0.00020 -0.00017 2.58501 R6 2.61837 0.00005 0.00008 -0.00065 -0.00060 2.61778 R7 2.57943 -0.00008 0.00006 -0.00074 -0.00068 2.57875 R8 2.59441 -0.00009 -0.00005 0.00035 0.00029 2.59470 R9 2.57125 -0.00002 -0.00002 0.00012 0.00010 2.57135 R10 2.63838 0.00008 0.00010 -0.00081 -0.00070 2.63768 R11 2.04313 0.00003 0.00001 -0.00004 -0.00003 2.04311 R12 2.64257 0.00029 0.00029 -0.00226 -0.00194 2.64063 R13 2.03491 -0.00022 0.00005 -0.00089 -0.00084 2.03407 R14 2.67935 0.00011 -0.00002 0.00039 0.00038 2.67973 R15 2.76407 0.00031 0.00053 -0.00428 -0.00376 2.76031 R16 2.04507 0.00004 0.00006 -0.00049 -0.00043 2.04464 R17 2.55061 0.00052 -0.00001 0.00077 0.00076 2.55137 R18 2.05596 0.00003 0.00083 -0.00768 -0.00686 2.04910 R19 2.78404 0.00035 0.00100 -0.00861 -0.00761 2.77643 R20 2.04111 0.00009 0.00124 -0.01144 -0.01019 2.03091 R21 2.85027 -0.00016 0.00047 -0.00481 -0.00434 2.84593 R22 2.29865 -0.00006 0.00031 -0.00297 -0.00265 2.29599 R23 2.63818 0.00011 0.00095 -0.00872 -0.00776 2.63043 R24 2.63522 0.00009 0.00101 -0.00933 -0.00831 2.62691 R25 2.61549 0.00003 0.00000 0.00000 0.00001 2.61550 R26 2.04440 0.00015 0.00062 -0.00546 -0.00484 2.03956 R27 2.62710 0.00020 0.00088 -0.00789 -0.00703 2.62008 R28 2.04603 0.00006 0.00066 -0.00607 -0.00541 2.04062 R29 2.62028 0.00030 0.00092 -0.00814 -0.00723 2.61305 R30 2.04635 0.00002 0.00003 -0.00026 -0.00023 2.04612 R31 2.62462 0.00001 0.00001 -0.00010 -0.00009 2.62453 R32 2.04584 0.00002 0.00076 -0.00713 -0.00636 2.03947 R33 2.04197 0.00009 0.00108 -0.00994 -0.00886 2.03311 A1 1.88141 0.00005 0.00005 -0.00039 -0.00035 1.88105 A2 1.90988 0.00003 0.00085 -0.00743 -0.00659 1.90329 A3 1.91237 -0.00012 -0.00085 0.00691 0.00605 1.91842 A4 1.90513 0.00008 0.00066 -0.00533 -0.00468 1.90044 A5 1.90703 -0.00008 -0.00080 0.00665 0.00584 1.91287 A6 1.94685 0.00004 0.00008 -0.00045 -0.00036 1.94649 A7 1.85627 -0.00003 -0.00007 0.00054 0.00047 1.85673 A8 1.91255 0.00000 0.00006 -0.00055 -0.00050 1.91205 A9 2.24541 0.00000 -0.00013 0.00125 0.00112 2.24653 A10 2.12522 0.00000 0.00006 -0.00066 -0.00061 2.12461 A11 2.12330 0.00001 -0.00002 0.00013 0.00010 2.12340 A12 1.91528 0.00000 -0.00003 0.00034 0.00031 1.91559 A13 2.24460 -0.00001 0.00005 -0.00049 -0.00043 2.24418 A14 2.05018 0.00002 -0.00002 0.00029 0.00027 2.05045 A15 2.11522 -0.00003 0.00000 -0.00017 -0.00019 2.11504 A16 2.11778 0.00001 0.00002 -0.00012 -0.00012 2.11766 A17 2.12463 0.00004 0.00007 -0.00049 -0.00046 2.12416 A18 2.08385 -0.00010 -0.00027 0.00197 0.00160 2.08546 A19 2.07470 0.00006 0.00019 -0.00154 -0.00145 2.07325 A20 2.08032 -0.00021 -0.00014 0.00067 0.00048 2.08080 A21 2.20142 0.00090 0.00045 -0.00154 -0.00121 2.20022 A22 2.00142 -0.00069 -0.00035 0.00108 0.00061 2.00203 A23 2.06272 0.00014 0.00004 0.00003 0.00007 2.06279 A24 2.10544 -0.00005 0.00000 -0.00018 -0.00021 2.10523 A25 2.11502 -0.00008 -0.00005 0.00012 0.00005 2.11507 A26 2.39636 0.00141 0.00047 0.00039 0.00074 2.39711 A27 1.93067 -0.00065 0.00002 -0.00244 -0.00254 1.92814 A28 1.95614 -0.00075 -0.00050 0.00195 0.00133 1.95748 A29 2.28996 0.00152 0.00016 0.00372 0.00383 2.29378 A30 1.98467 -0.00065 -0.00096 0.00680 0.00580 1.99047 A31 2.00856 -0.00087 0.00078 -0.01056 -0.00982 1.99874 A32 2.05922 -0.00043 0.00069 -0.00698 -0.00712 2.05211 A33 2.15489 0.00125 -0.00002 0.00475 0.00390 2.15880 A34 2.06869 -0.00077 -0.00060 0.00396 0.00254 2.07123 A35 2.03894 -0.00005 -0.00049 0.00440 0.00383 2.04277 A36 2.17207 -0.00023 0.00033 -0.00382 -0.00356 2.16850 A37 2.07213 0.00028 0.00017 -0.00078 -0.00065 2.07149 A38 2.10823 -0.00012 0.00000 -0.00038 -0.00037 2.10786 A39 2.06267 0.00015 0.00036 -0.00275 -0.00240 2.06028 A40 2.11227 -0.00004 -0.00036 0.00314 0.00277 2.11505 A41 2.09504 -0.00009 -0.00023 0.00186 0.00162 2.09666 A42 2.09261 0.00000 -0.00026 0.00234 0.00209 2.09470 A43 2.09554 0.00009 0.00049 -0.00420 -0.00371 2.09182 A44 2.08949 0.00014 0.00032 -0.00249 -0.00220 2.08729 A45 2.09764 -0.00007 -0.00027 0.00229 0.00202 2.09966 A46 2.09604 -0.00007 -0.00005 0.00017 0.00012 2.09617 A47 2.09838 -0.00008 -0.00011 0.00079 0.00065 2.09903 A48 2.09664 0.00013 0.00045 -0.00373 -0.00329 2.09336 A49 2.08816 -0.00005 -0.00035 0.00295 0.00259 2.09075 A50 2.10305 -0.00014 -0.00015 0.00091 0.00077 2.10381 A51 2.11672 -0.00004 0.00088 -0.00854 -0.00767 2.10906 A52 2.06328 0.00017 -0.00073 0.00755 0.00681 2.07009 A53 1.85900 -0.00002 0.00001 -0.00017 -0.00017 1.85883 D1 0.02117 -0.00005 -0.00084 0.00856 0.00772 0.02889 D2 2.09108 0.00010 0.00046 -0.00219 -0.00171 2.08937 D3 -2.05242 0.00009 0.00056 -0.00309 -0.00254 -2.05496 D4 -0.02163 0.00006 0.00095 -0.00925 -0.00830 -0.02993 D5 -2.09459 -0.00006 -0.00047 0.00282 0.00235 -2.09224 D6 2.05536 -0.00011 -0.00048 0.00255 0.00208 2.05744 D7 -0.01285 0.00002 0.00042 -0.00469 -0.00427 -0.01713 D8 3.13414 0.00000 0.00140 -0.01397 -0.01258 3.12156 D9 -3.13874 0.00002 -0.00015 0.00248 0.00233 -3.13641 D10 -0.00070 0.00002 0.00019 -0.00115 -0.00096 -0.00166 D11 -0.00211 0.00003 -0.00106 0.01102 0.00995 0.00784 D12 3.13592 0.00003 -0.00072 0.00739 0.00667 -3.14059 D13 3.14040 -0.00002 -0.00141 0.01212 0.01071 -3.13208 D14 -0.00389 0.00002 0.00018 -0.00123 -0.00106 -0.00494 D15 0.00480 -0.00004 -0.00032 0.00183 0.00150 0.00630 D16 -3.13949 0.00000 0.00127 -0.01152 -0.01026 3.13343 D17 -0.00132 0.00000 0.00098 -0.00929 -0.00831 -0.00962 D18 3.14112 -0.00006 -0.00025 0.00046 0.00021 3.14133 D19 -3.13863 0.00001 0.00057 -0.00492 -0.00435 3.14021 D20 0.00381 -0.00005 -0.00066 0.00483 0.00417 0.00798 D21 0.01393 -0.00005 -0.00070 0.00646 0.00576 0.01968 D22 -3.13154 -0.00005 -0.00033 0.00251 0.00218 -3.12936 D23 0.00190 -0.00003 0.00044 -0.00497 -0.00453 -0.00264 D24 -3.13740 -0.00013 -0.00296 0.02326 0.02032 -3.11708 D25 -3.14054 0.00003 0.00168 -0.01474 -0.01307 3.12958 D26 0.00335 -0.00007 -0.00172 0.01350 0.01178 0.01513 D27 0.00081 0.00002 -0.00178 0.01745 0.01566 0.01647 D28 3.13350 0.00005 -0.00499 0.04875 0.04374 -3.10594 D29 3.14012 0.00012 0.00161 -0.01064 -0.00901 3.13110 D30 -0.01038 0.00015 -0.00161 0.02066 0.01907 0.00869 D31 -0.00411 0.00001 0.00169 -0.01557 -0.01388 -0.01799 D32 3.14019 -0.00003 0.00009 -0.00214 -0.00204 3.13815 D33 -3.13779 -0.00002 0.00453 -0.04337 -0.03885 3.10654 D34 0.00651 -0.00006 0.00294 -0.02995 -0.02702 -0.02051 D35 0.04941 0.00011 -0.00074 0.01291 0.01216 0.06157 D36 -3.09610 0.00002 0.00280 -0.02356 -0.02075 -3.11685 D37 -3.10074 0.00014 -0.00383 0.04298 0.03914 -3.06160 D38 0.03694 0.00005 -0.00028 0.00651 0.00623 0.04317 D39 0.00672 -0.00016 0.00309 -0.03505 -0.03193 -0.02521 D40 -3.13694 0.00006 0.00661 -0.05936 -0.05280 3.09345 D41 -3.13092 -0.00007 -0.00049 0.00180 0.00136 -3.12956 D42 0.00861 0.00015 0.00303 -0.02251 -0.01950 -0.01089 D43 3.06881 0.00080 0.01184 -0.04177 -0.02988 3.03893 D44 -0.04270 -0.00120 0.00077 -0.11067 -0.10988 -0.15259 D45 -0.07069 0.00058 0.00828 -0.01721 -0.00896 -0.07965 D46 3.10097 -0.00142 -0.00280 -0.08611 -0.08896 3.01202 D47 3.00344 -0.00128 0.00583 -0.17806 -0.17220 2.83125 D48 -0.14814 -0.00139 0.00783 -0.20187 -0.19401 -0.34215 D49 -0.16670 0.00065 0.01634 -0.11261 -0.09630 -0.26300 D50 2.96489 0.00054 0.01834 -0.13642 -0.11811 2.84679 D51 3.14102 -0.00010 0.00129 -0.01639 -0.01514 3.12588 D52 -0.00189 -0.00008 0.00096 -0.01262 -0.01170 -0.01359 D53 0.00883 0.00000 -0.00059 0.00602 0.00543 0.01426 D54 -3.13408 0.00002 -0.00093 0.00979 0.00887 -3.12521 D55 -3.13693 0.00018 -0.00225 0.02806 0.02575 -3.11118 D56 -0.01304 0.00007 -0.00205 0.02233 0.02026 0.00721 D57 -0.00551 0.00007 -0.00022 0.00386 0.00364 -0.00188 D58 3.11838 -0.00004 -0.00001 -0.00187 -0.00186 3.11652 D59 -0.00438 -0.00006 0.00031 -0.00507 -0.00477 -0.00915 D60 3.13755 -0.00003 0.00027 -0.00347 -0.00321 3.13434 D61 3.13857 -0.00008 0.00065 -0.00895 -0.00832 3.13025 D62 -0.00269 -0.00005 0.00061 -0.00735 -0.00675 -0.00944 D63 -0.00350 0.00005 0.00079 -0.00581 -0.00502 -0.00852 D64 3.14159 0.00003 -0.00026 0.00355 0.00330 -3.13829 D65 3.13775 0.00002 0.00083 -0.00741 -0.00658 3.13117 D66 -0.00034 0.00000 -0.00022 0.00196 0.00174 0.00140 D67 0.00679 0.00002 -0.00160 0.01566 0.01406 0.02085 D68 -3.13351 0.00003 -0.00023 0.00325 0.00303 -3.13048 D69 -3.13830 0.00004 -0.00054 0.00630 0.00576 -3.13254 D70 0.00458 0.00005 0.00082 -0.00610 -0.00527 -0.00069 D71 -0.00224 -0.00008 0.00131 -0.01475 -0.01346 -0.01569 D72 -3.12666 0.00003 0.00110 -0.00903 -0.00794 -3.13460 D73 3.13807 -0.00009 -0.00005 -0.00241 -0.00245 3.13562 D74 0.01365 0.00002 -0.00026 0.00331 0.00307 0.01671 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.727221 0.001800 NO RMS Displacement 0.147110 0.001200 NO Predicted change in Energy=-3.071515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009464 0.188610 0.041203 2 8 0 0.002043 -0.012204 1.450652 3 6 0 1.317385 -0.047398 1.824642 4 6 0 2.121444 0.100558 0.706356 5 6 0 3.491435 0.095291 0.797909 6 6 0 4.051569 -0.053667 2.067680 7 6 0 3.257389 -0.189782 3.209331 8 6 0 1.845839 -0.196699 3.073889 9 1 0 1.200818 -0.303387 3.936003 10 6 0 3.739533 -0.308760 4.583015 11 6 0 4.926998 -0.277772 5.224743 12 6 0 6.299264 -0.123109 4.723162 13 6 0 7.403072 0.003363 5.739848 14 6 0 8.701577 -0.231276 5.296695 15 6 0 9.776242 -0.118111 6.161515 16 6 0 9.570150 0.243026 7.484180 17 6 0 8.286512 0.498864 7.930126 18 6 0 7.206783 0.371067 7.065988 19 1 0 6.220281 0.583049 7.439333 20 1 0 8.120743 0.790394 8.955941 21 1 0 10.409139 0.335352 8.162370 22 1 0 10.777911 -0.309446 5.806380 23 1 0 8.843446 -0.501120 4.261360 24 8 0 6.592067 -0.142441 3.544143 25 1 0 4.849672 -0.363269 6.293255 26 1 0 2.907410 -0.426791 5.268164 27 1 0 5.122027 -0.039463 2.179559 28 1 0 4.111603 0.211158 -0.080092 29 8 0 1.345665 0.231105 -0.403883 30 1 0 -0.510295 -0.653768 -0.433800 31 1 0 -0.501839 1.131927 -0.195495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423730 0.000000 3 C 2.235372 1.367930 0.000000 4 C 2.234044 2.249123 1.385268 0.000000 5 C 3.582961 3.551547 2.408534 1.373057 0.000000 6 C 4.545031 4.096475 2.744972 2.366933 1.395800 7 C 4.566460 3.704290 2.387730 2.763975 2.439468 8 C 3.576004 2.463437 1.364614 2.401985 2.823708 9 H 4.108079 2.774674 2.130014 3.382506 3.905574 10 C 5.910196 4.885537 3.680181 4.220692 3.814687 11 C 7.173232 6.210432 4.964178 5.331987 4.668712 12 C 7.862440 7.097648 5.764222 5.799908 4.831067 13 C 9.351715 8.554102 7.236504 7.296649 6.303342 14 C 10.182276 9.514301 8.161817 8.029911 6.891394 15 C 11.546097 10.850733 9.506089 9.402261 8.265144 16 C 12.131359 11.314471 10.011136 10.071862 9.037634 17 C 11.452274 10.529824 9.281382 9.505239 8.603729 18 C 10.072493 9.142601 7.895050 8.147316 7.291685 19 H 9.679754 8.653618 7.480682 7.897230 7.196737 20 H 12.080355 11.085432 9.891562 10.223655 9.405698 21 H 13.210685 12.388526 11.089332 11.150478 10.106807 22 H 12.241438 11.626695 10.267641 10.055484 8.851064 23 H 9.831555 9.290291 7.923701 7.627934 6.402751 24 O 7.480668 6.915784 5.548692 5.300807 4.148763 25 H 7.937502 6.861017 5.704851 6.234726 5.679253 26 H 6.017309 4.815230 3.811818 4.658963 4.538374 27 H 5.563883 5.171681 3.821169 3.345659 2.141483 28 H 4.122914 4.391076 3.391536 2.142770 1.081166 29 O 1.426984 2.303002 2.246039 1.360700 2.463144 30 H 1.089063 2.055542 2.967939 2.965638 4.253473 31 H 1.090094 2.067059 2.963332 2.959505 4.243548 6 7 8 9 10 6 C 0.000000 7 C 1.397361 0.000000 8 C 2.428613 1.418050 0.000000 9 H 3.417569 2.184135 1.081977 0.000000 10 C 2.547420 1.460693 2.424066 2.619872 0.000000 11 C 3.283846 2.618629 3.758495 3.942832 1.350129 12 C 3.479732 3.398401 4.749579 5.162003 2.570278 13 C 4.971985 4.860813 6.166863 6.466522 3.854504 14 C 5.663979 5.830779 7.207163 7.623521 5.013704 15 C 7.038147 7.156533 8.510634 8.861441 6.242585 16 C 7.738296 7.636268 8.905560 9.106802 6.535849 17 C 7.253158 6.931970 8.096240 8.173352 5.703545 18 C 5.926116 5.548518 6.708124 6.806123 4.318465 19 H 5.827811 5.221964 6.229033 6.184990 3.886900 20 H 8.044797 7.591869 8.657211 8.618672 6.286941 21 H 8.815626 8.715267 9.975260 10.152012 7.596730 22 H 7.699803 7.957212 9.341366 9.758026 7.143906 23 H 5.289095 5.692778 7.104172 7.652106 5.117655 24 O 2.939719 3.351778 4.769775 5.407867 3.040373 25 H 4.311416 3.475061 4.406254 4.344463 2.039682 26 H 3.419272 2.101773 2.448411 2.168488 1.084338 27 H 1.076382 2.135392 3.399700 4.304722 2.785751 28 H 2.164870 3.422096 3.904821 4.986626 4.706731 29 O 3.675818 4.109398 3.539504 4.375074 5.557986 30 H 5.237187 5.261476 4.250195 4.705938 6.583957 31 H 5.221219 5.241331 4.238598 4.693446 6.549731 11 12 13 14 15 11 C 0.000000 12 C 1.469223 0.000000 13 C 2.544663 1.506001 0.000000 14 C 3.775551 2.472196 1.391961 0.000000 15 C 4.941478 3.762747 2.413399 1.384061 0.000000 16 C 5.189908 4.296042 2.792196 2.400932 1.386484 17 C 4.382761 3.823693 2.413152 2.764117 2.393312 18 C 3.001432 2.560593 1.390102 2.393246 2.767578 19 H 2.705181 2.807577 2.150182 3.377996 3.843086 20 H 5.026214 4.697733 3.387879 3.843340 3.372666 21 H 6.249755 5.378607 3.874954 3.383627 2.147000 22 H 5.879837 4.611547 3.389958 2.139404 1.079847 23 H 4.039375 2.613239 2.124878 1.079287 2.151138 24 O 2.369638 1.214987 2.345231 2.743969 4.121917 25 H 1.074713 2.150392 2.638282 3.980921 4.934425 26 H 2.025544 3.448756 4.540759 5.797535 6.933557 27 H 3.060714 2.804068 4.228552 4.750422 6.125673 28 H 5.389359 5.288557 6.689443 7.083322 8.435295 29 O 6.690764 7.137940 8.630728 9.317716 10.691166 30 H 7.856502 8.558384 10.058187 10.857055 12.231024 31 H 7.799904 8.486654 9.949350 10.803950 12.149614 16 17 18 19 20 16 C 0.000000 17 C 1.382768 0.000000 18 C 2.403494 1.388842 0.000000 19 H 3.367380 2.125388 1.075876 0.000000 20 H 2.136930 1.079243 2.140814 2.440256 0.000000 21 H 1.082760 2.141546 3.385028 4.258012 2.464462 22 H 2.139842 3.372051 3.847423 4.922914 4.264965 23 H 3.386506 3.843174 3.362338 4.260978 4.922337 24 O 4.953933 4.745447 3.611781 3.979582 5.700403 25 H 4.905997 3.903138 2.586955 2.021777 4.372727 26 H 7.053473 6.072694 4.727933 4.087648 6.500775 27 H 6.928535 6.585801 5.328407 5.409150 7.456562 28 H 9.328181 9.037490 7.789233 7.818349 9.902455 29 O 11.395781 10.849090 9.495855 9.241309 11.568094 30 H 12.849669 12.192933 10.809736 10.431519 12.835406 31 H 12.696949 11.985891 10.617480 10.187186 12.578329 21 22 23 24 25 21 H 0.000000 22 H 2.470313 0.000000 23 H 4.285903 2.483140 0.000000 24 O 6.010520 4.760977 2.389928 0.000000 25 H 5.906719 5.948442 4.483061 3.262258 0.000000 26 H 8.076708 7.889755 6.021270 4.077965 2.197095 27 H 7.993001 6.724265 4.289053 2.008410 4.135399 28 H 10.373647 8.908492 6.461105 4.405997 6.441604 29 O 12.471492 11.306053 8.861002 6.576563 7.581755 30 H 13.932212 12.902790 10.467105 8.156532 8.606213 31 H 13.767276 12.858181 10.481638 8.119877 8.542726 26 27 28 29 30 26 H 0.000000 27 H 3.820213 0.000000 28 H 5.519139 2.487929 0.000000 29 O 5.919797 4.583480 2.784897 0.000000 30 H 6.651663 6.239396 4.715416 2.056327 0.000000 31 H 6.626021 6.216181 4.705846 2.065957 1.801545 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.921456 -0.029228 0.208312 2 8 0 -5.045667 -1.130117 -0.010877 3 6 0 -3.779018 -0.614678 -0.044861 4 6 0 -3.833083 0.759508 0.121448 5 6 0 -2.697093 1.530748 0.121338 6 6 0 -1.474696 0.876953 -0.041626 7 6 0 -1.398412 -0.509718 -0.196355 8 6 0 -2.594224 -1.271796 -0.208047 9 1 0 -2.572335 -2.346769 -0.329000 10 6 0 -0.173382 -1.293797 -0.331065 11 6 0 1.157591 -1.068916 -0.302971 12 6 0 1.930966 0.168995 -0.135392 13 6 0 3.427241 0.045663 -0.017119 14 6 0 4.176741 1.197257 -0.239911 15 6 0 5.556507 1.175828 -0.133092 16 6 0 6.209863 0.001977 0.209743 17 6 0 5.473893 -1.142946 0.453765 18 6 0 4.090491 -1.124979 0.332282 19 1 0 3.543803 -2.029212 0.534781 20 1 0 5.975991 -2.057148 0.731071 21 1 0 7.288925 -0.017191 0.297075 22 1 0 6.126448 2.074775 -0.315113 23 1 0 3.650043 2.103963 -0.495520 24 8 0 1.435872 1.278531 -0.137933 25 1 0 1.754012 -1.957355 -0.402804 26 1 0 -0.407925 -2.344348 -0.461913 27 1 0 -0.562163 1.447539 -0.023923 28 1 0 -2.748308 2.602819 0.251562 29 8 0 -5.127302 1.155095 0.262915 30 1 0 -6.612250 0.047867 -0.630090 31 1 0 -6.451035 -0.158226 1.152352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7194860 0.1288065 0.1206728 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1243.6508598097 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.55D-06 NBF= 585 NBsUse= 581 1.00D-06 EigRej= 7.41D-07 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001598 0.000130 0.000705 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.464652195 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806321 -0.002919067 0.000201274 2 8 -0.000200863 0.000766202 0.000466356 3 6 -0.000237655 0.000240243 -0.000155834 4 6 0.000524411 -0.000635081 -0.000496099 5 6 0.000021076 0.000252143 -0.000497185 6 6 0.000044577 0.002228665 -0.000071434 7 6 -0.000513666 -0.000317091 -0.000498538 8 6 0.000052666 0.000458351 0.000335436 9 1 -0.000092092 -0.000118941 0.000215236 10 6 0.001613817 0.000457095 0.000139654 11 6 -0.002553930 0.003287652 -0.002778825 12 6 0.000929519 -0.003364075 0.000348477 13 6 -0.000064678 0.000959373 -0.001581944 14 6 0.002103618 -0.000199809 -0.000333946 15 6 0.000286386 -0.001058668 -0.002299587 16 6 0.001838785 0.001184723 0.001027226 17 6 -0.002992028 -0.000808003 0.000419476 18 6 0.001165635 0.000418419 0.001815702 19 1 -0.003901911 0.001277545 0.001297670 20 1 -0.000816323 0.000855321 0.002152658 21 1 0.000199902 -0.000100965 0.000016150 22 1 0.001700688 -0.000712177 -0.001186159 23 1 0.000801097 -0.000502544 -0.002020523 24 8 0.001140119 0.000930488 -0.002321141 25 1 -0.000323942 -0.002072623 0.004659523 26 1 -0.001547251 -0.000864053 0.001893598 27 1 0.000649829 -0.001235021 -0.000275760 28 1 0.000002926 -0.000163314 -0.000105122 29 8 0.000093727 0.001061962 0.000122546 30 1 -0.001066604 -0.000443464 -0.000958399 31 1 0.000335842 0.001136714 0.000469513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659523 RMS 0.001369545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004820882 RMS 0.001109059 Search for a local minimum. Step number 3 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-04 DEPred=-3.07D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 6.9659D-01 1.0733D+00 Trust test= 6.85D-01 RLast= 3.58D-01 DXMaxT set to 6.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00975 0.01243 0.01502 0.01658 Eigenvalues --- 0.01767 0.01943 0.02010 0.02037 0.02128 Eigenvalues --- 0.02155 0.02178 0.02193 0.02207 0.02214 Eigenvalues --- 0.02222 0.02228 0.02237 0.02245 0.02254 Eigenvalues --- 0.02288 0.02342 0.02400 0.02565 0.02654 Eigenvalues --- 0.03622 0.08055 0.10033 0.11746 0.12021 Eigenvalues --- 0.15679 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16208 Eigenvalues --- 0.21925 0.22000 0.22103 0.22458 0.23321 Eigenvalues --- 0.23606 0.23794 0.23895 0.24499 0.24637 Eigenvalues --- 0.24989 0.24997 0.25104 0.28329 0.31351 Eigenvalues --- 0.34607 0.34679 0.34888 0.35237 0.35489 Eigenvalues --- 0.35517 0.35628 0.35640 0.35651 0.35714 Eigenvalues --- 0.35849 0.36383 0.36590 0.37705 0.40405 Eigenvalues --- 0.40501 0.41044 0.42349 0.42524 0.42750 Eigenvalues --- 0.45329 0.46117 0.46411 0.47335 0.48052 Eigenvalues --- 0.48828 0.49217 0.50982 0.51913 0.55231 Eigenvalues --- 0.70920 0.99114 RFO step: Lambda=-5.56874970D-04 EMin= 1.42393790D-03 Quartic linear search produced a step of -0.26223. Iteration 1 RMS(Cart)= 0.14240947 RMS(Int)= 0.00483777 Iteration 2 RMS(Cart)= 0.01175371 RMS(Int)= 0.00003521 Iteration 3 RMS(Cart)= 0.00005997 RMS(Int)= 0.00002323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69046 0.00014 0.00009 -0.00019 -0.00009 2.69037 R2 2.69661 0.00009 0.00008 -0.00020 -0.00012 2.69649 R3 2.05803 0.00125 0.00072 -0.00068 0.00003 2.05807 R4 2.05998 0.00073 0.00057 -0.00097 -0.00041 2.05957 R5 2.58501 -0.00001 0.00005 -0.00018 -0.00013 2.58488 R6 2.61778 0.00068 0.00016 0.00024 0.00040 2.61818 R7 2.57875 0.00039 0.00018 -0.00023 -0.00005 2.57869 R8 2.59470 -0.00012 -0.00008 0.00015 0.00008 2.59478 R9 2.57135 -0.00012 -0.00003 -0.00002 -0.00004 2.57131 R10 2.63768 0.00031 0.00018 -0.00034 -0.00016 2.63752 R11 2.04311 0.00007 0.00001 0.00009 0.00010 2.04320 R12 2.64063 0.00119 0.00051 -0.00049 0.00002 2.64065 R13 2.03407 0.00060 0.00022 0.00016 0.00038 2.03445 R14 2.67973 -0.00014 -0.00010 0.00020 0.00010 2.67983 R15 2.76031 0.00109 0.00099 -0.00214 -0.00115 2.75916 R16 2.04464 0.00023 0.00011 -0.00005 0.00006 2.04470 R17 2.55137 -0.00081 -0.00020 -0.00015 -0.00035 2.55103 R18 2.04910 0.00248 0.00180 -0.00283 -0.00103 2.04807 R19 2.77643 0.00297 0.00200 -0.00285 -0.00086 2.77557 R20 2.03091 0.00482 0.00267 -0.00246 0.00021 2.03113 R21 2.84593 -0.00012 0.00114 -0.00466 -0.00352 2.84241 R22 2.29599 0.00251 0.00070 -0.00118 -0.00048 2.29551 R23 2.63043 0.00359 0.00203 -0.00337 -0.00133 2.62909 R24 2.62691 0.00355 0.00218 -0.00401 -0.00183 2.62508 R25 2.61550 0.00023 0.00000 0.00029 0.00028 2.61578 R26 2.03956 0.00217 0.00127 -0.00139 -0.00012 2.03944 R27 2.62008 0.00429 0.00184 -0.00180 0.00004 2.62012 R28 2.04062 0.00209 0.00142 -0.00207 -0.00066 2.03996 R29 2.61305 0.00462 0.00190 -0.00168 0.00021 2.61327 R30 2.04612 0.00016 0.00006 0.00002 0.00008 2.04620 R31 2.62453 -0.00004 0.00002 -0.00014 -0.00012 2.62442 R32 2.03947 0.00241 0.00167 -0.00252 -0.00085 2.03863 R33 2.03311 0.00428 0.00232 -0.00198 0.00034 2.03345 A1 1.88105 0.00023 0.00009 0.00008 0.00017 1.88122 A2 1.90329 0.00076 0.00173 -0.00075 0.00098 1.90427 A3 1.91842 -0.00088 -0.00159 -0.00002 -0.00160 1.91682 A4 1.90044 0.00055 0.00123 0.00016 0.00139 1.90183 A5 1.91287 -0.00075 -0.00153 0.00033 -0.00120 1.91167 A6 1.94649 0.00011 0.00009 0.00020 0.00029 1.94678 A7 1.85673 -0.00018 -0.00012 0.00008 -0.00005 1.85669 A8 1.91205 0.00009 0.00013 -0.00024 -0.00011 1.91194 A9 2.24653 -0.00028 -0.00029 0.00043 0.00014 2.24666 A10 2.12461 0.00019 0.00016 -0.00020 -0.00004 2.12457 A11 2.12340 0.00016 -0.00003 0.00045 0.00042 2.12382 A12 1.91559 -0.00012 -0.00008 0.00009 0.00001 1.91560 A13 2.24418 -0.00004 0.00011 -0.00055 -0.00044 2.24374 A14 2.05045 -0.00024 -0.00007 -0.00040 -0.00047 2.04998 A15 2.11504 0.00008 0.00005 0.00001 0.00006 2.11510 A16 2.11766 0.00017 0.00003 0.00038 0.00042 2.11808 A17 2.12416 0.00010 0.00012 -0.00012 0.00002 2.12418 A18 2.08546 -0.00023 -0.00042 0.00092 0.00052 2.08598 A19 2.07325 0.00015 0.00038 -0.00084 -0.00044 2.07281 A20 2.08080 0.00004 -0.00013 0.00065 0.00052 2.08132 A21 2.20022 -0.00043 0.00032 -0.00260 -0.00228 2.19794 A22 2.00203 0.00040 -0.00016 0.00164 0.00148 2.00351 A23 2.06279 -0.00024 -0.00002 -0.00052 -0.00053 2.06226 A24 2.10523 0.00018 0.00006 0.00034 0.00040 2.10563 A25 2.11507 0.00006 -0.00001 0.00015 0.00015 2.11521 A26 2.39711 -0.00178 -0.00019 -0.00446 -0.00465 2.39246 A27 1.92814 0.00140 0.00066 0.00182 0.00250 1.93064 A28 1.95748 0.00039 -0.00035 0.00209 0.00176 1.95923 A29 2.29378 -0.00085 -0.00100 0.00129 0.00028 2.29407 A30 1.99047 0.00032 -0.00152 0.00701 0.00548 1.99594 A31 1.99874 0.00055 0.00258 -0.00816 -0.00559 1.99315 A32 2.05211 -0.00158 0.00187 -0.01074 -0.00873 2.04338 A33 2.15880 0.00154 -0.00102 0.00762 0.00675 2.16554 A34 2.07123 0.00009 -0.00067 0.00328 0.00277 2.07400 A35 2.04277 0.00095 -0.00100 0.00618 0.00517 2.04794 A36 2.16850 -0.00278 0.00093 -0.01027 -0.00934 2.15916 A37 2.07149 0.00184 0.00017 0.00362 0.00379 2.07527 A38 2.10786 -0.00083 0.00010 -0.00253 -0.00243 2.10543 A39 2.06028 0.00094 0.00063 0.00052 0.00115 2.06143 A40 2.11505 -0.00011 -0.00073 0.00200 0.00128 2.11633 A41 2.09666 -0.00068 -0.00043 0.00000 -0.00043 2.09623 A42 2.09470 -0.00027 -0.00055 0.00071 0.00017 2.09487 A43 2.09182 0.00096 0.00097 -0.00072 0.00026 2.09208 A44 2.08729 0.00113 0.00058 0.00096 0.00153 2.08883 A45 2.09966 -0.00070 -0.00053 -0.00002 -0.00054 2.09912 A46 2.09617 -0.00043 -0.00003 -0.00096 -0.00099 2.09518 A47 2.09903 -0.00067 -0.00017 -0.00097 -0.00113 2.09790 A48 2.09336 0.00082 0.00086 -0.00078 0.00008 2.09344 A49 2.09075 -0.00015 -0.00068 0.00171 0.00104 2.09179 A50 2.10381 -0.00079 -0.00020 -0.00128 -0.00148 2.10233 A51 2.10906 0.00032 0.00201 -0.00714 -0.00514 2.10392 A52 2.07009 0.00047 -0.00178 0.00825 0.00646 2.07655 A53 1.85883 0.00001 0.00004 -0.00018 -0.00014 1.85870 D1 0.02889 -0.00062 -0.00202 0.00555 0.00353 0.03242 D2 2.08937 0.00058 0.00045 0.00537 0.00582 2.09519 D3 -2.05496 0.00065 0.00067 0.00512 0.00579 -2.04917 D4 -0.02993 0.00068 0.00218 -0.00485 -0.00268 -0.03261 D5 -2.09224 -0.00066 -0.00062 -0.00409 -0.00470 -2.09695 D6 2.05744 -0.00067 -0.00055 -0.00464 -0.00519 2.05225 D7 -0.01713 0.00033 0.00112 -0.00419 -0.00306 -0.02019 D8 3.12156 0.00040 0.00330 -0.00881 -0.00551 3.11605 D9 -3.13641 -0.00004 -0.00061 0.00339 0.00278 -3.13364 D10 -0.00166 0.00010 0.00025 0.00120 0.00145 -0.00022 D11 0.00784 -0.00010 -0.00261 0.00763 0.00502 0.01286 D12 -3.14059 0.00004 -0.00175 0.00544 0.00369 -3.13690 D13 -3.13208 -0.00026 -0.00281 0.00260 -0.00020 -3.13228 D14 -0.00494 0.00012 0.00028 0.00037 0.00065 -0.00430 D15 0.00630 -0.00018 -0.00039 -0.00252 -0.00291 0.00339 D16 3.13343 0.00020 0.00269 -0.00475 -0.00206 3.13137 D17 -0.00962 0.00020 0.00218 -0.00445 -0.00227 -0.01190 D18 3.14133 -0.00015 -0.00006 -0.00437 -0.00443 3.13690 D19 3.14021 0.00003 0.00114 -0.00182 -0.00068 3.13953 D20 0.00798 -0.00032 -0.00109 -0.00174 -0.00283 0.00514 D21 0.01968 -0.00049 -0.00151 0.00232 0.00081 0.02049 D22 -3.12936 -0.00033 -0.00057 -0.00006 -0.00063 -3.12999 D23 -0.00264 0.00000 0.00119 -0.00354 -0.00235 -0.00499 D24 -3.11708 -0.00086 -0.00533 -0.00171 -0.00705 -3.12413 D25 3.12958 0.00035 0.00343 -0.00362 -0.00020 3.12938 D26 0.01513 -0.00051 -0.00309 -0.00179 -0.00489 0.01025 D27 0.01647 -0.00028 -0.00411 0.00843 0.00432 0.02080 D28 -3.10594 -0.00051 -0.01147 0.02943 0.01795 -3.08799 D29 3.13110 0.00056 0.00236 0.00664 0.00900 3.14010 D30 0.00869 0.00033 -0.00500 0.02763 0.02262 0.03131 D31 -0.01799 0.00037 0.00364 -0.00528 -0.00164 -0.01962 D32 3.13815 -0.00002 0.00054 -0.00303 -0.00249 3.13566 D33 3.10654 0.00057 0.01019 -0.02400 -0.01383 3.09271 D34 -0.02051 0.00018 0.00709 -0.02176 -0.01468 -0.03519 D35 0.06157 -0.00006 -0.00319 0.01161 0.00842 0.06999 D36 -3.11685 0.00036 0.00544 -0.00990 -0.00447 -3.12132 D37 -3.06160 -0.00028 -0.01026 0.03179 0.02153 -3.04007 D38 0.04317 0.00014 -0.00163 0.01027 0.00863 0.05180 D39 -0.02521 -0.00037 0.00837 -0.04332 -0.03497 -0.06019 D40 3.09345 0.00064 0.01384 -0.03504 -0.02116 3.07229 D41 -3.12956 -0.00081 -0.00036 -0.02156 -0.02194 3.13168 D42 -0.01089 0.00021 0.00511 -0.01327 -0.00813 -0.01902 D43 3.03893 -0.00069 0.00784 -0.09044 -0.08265 2.95628 D44 -0.15259 0.00045 0.02881 -0.08647 -0.05766 -0.21025 D45 -0.07965 -0.00170 0.00235 -0.09891 -0.09656 -0.17621 D46 3.01202 -0.00057 0.02333 -0.09495 -0.07157 2.94045 D47 2.83125 0.00009 0.04515 -0.17110 -0.12598 2.70526 D48 -0.34215 0.00024 0.05087 -0.18884 -0.13798 -0.48012 D49 -0.26300 -0.00104 0.02525 -0.17502 -0.14975 -0.41276 D50 2.84679 -0.00088 0.03097 -0.19276 -0.16174 2.68504 D51 3.12588 0.00014 0.00397 -0.01009 -0.00616 3.11973 D52 -0.01359 0.00004 0.00307 -0.00928 -0.00625 -0.01984 D53 0.01426 0.00008 -0.00142 0.00689 0.00549 0.01975 D54 -3.12521 -0.00002 -0.00233 0.00770 0.00540 -3.11982 D55 -3.11118 -0.00021 -0.00675 0.02009 0.01331 -3.09787 D56 0.00721 -0.00033 -0.00531 0.01153 0.00621 0.01342 D57 -0.00188 -0.00007 -0.00095 0.00212 0.00116 -0.00072 D58 3.11652 -0.00018 0.00049 -0.00645 -0.00594 3.11058 D59 -0.00915 -0.00017 0.00125 -0.00897 -0.00773 -0.01688 D60 3.13434 -0.00013 0.00084 -0.00667 -0.00582 3.12852 D61 3.13025 -0.00007 0.00218 -0.00981 -0.00764 3.12262 D62 -0.00944 -0.00003 0.00177 -0.00750 -0.00573 -0.01517 D63 -0.00852 0.00028 0.00132 0.00194 0.00326 -0.00526 D64 -3.13829 0.00004 -0.00087 0.00425 0.00339 -3.13490 D65 3.13117 0.00024 0.00173 -0.00036 0.00136 3.13253 D66 0.00140 0.00000 -0.00046 0.00194 0.00149 0.00289 D67 0.02085 -0.00027 -0.00369 0.00704 0.00336 0.02421 D68 -3.13048 0.00000 -0.00080 0.00296 0.00217 -3.12831 D69 -3.13254 -0.00004 -0.00151 0.00474 0.00324 -3.12931 D70 -0.00069 0.00024 0.00138 0.00066 0.00204 0.00136 D71 -0.01569 0.00019 0.00353 -0.00911 -0.00558 -0.02128 D72 -3.13460 0.00030 0.00208 -0.00054 0.00156 -3.13304 D73 3.13562 -0.00010 0.00064 -0.00502 -0.00438 3.13124 D74 0.01671 0.00002 -0.00080 0.00355 0.00275 0.01947 Item Value Threshold Converged? Maximum Force 0.004821 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.707262 0.001800 NO RMS Displacement 0.148342 0.001200 NO Predicted change in Energy=-2.913776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012833 0.297204 0.088904 2 8 0 0.008459 -0.021315 1.476333 3 6 0 1.325820 -0.064497 1.842033 4 6 0 2.122225 0.187484 0.736682 5 6 0 3.492663 0.194980 0.821777 6 6 0 4.061037 -0.047621 2.073225 7 6 0 3.274448 -0.284140 3.203704 8 6 0 1.862441 -0.303265 3.073747 9 1 0 1.223601 -0.488785 3.927098 10 6 0 3.766926 -0.484819 4.563496 11 6 0 4.958388 -0.457043 5.197529 12 6 0 6.323214 -0.255438 4.693656 13 6 0 7.405776 -0.041513 5.715772 14 6 0 8.705771 -0.374649 5.348861 15 6 0 9.758019 -0.181295 6.227172 16 6 0 9.526889 0.367468 7.479305 17 6 0 8.241825 0.725990 7.843217 18 6 0 7.183001 0.511178 6.970600 19 1 0 6.192287 0.804962 7.270725 20 1 0 8.058972 1.164661 8.811686 21 1 0 10.348914 0.525625 8.166128 22 1 0 10.761202 -0.454473 5.936797 23 1 0 8.866916 -0.784137 4.363429 24 8 0 6.624444 -0.276847 3.517062 25 1 0 4.898086 -0.600609 6.261015 26 1 0 2.943864 -0.668496 5.244258 27 1 0 5.132107 -0.033428 2.181099 28 1 0 4.106520 0.388369 -0.047020 29 8 0 1.339211 0.396446 -0.356326 30 1 0 -0.506147 -0.507701 -0.454114 31 1 0 -0.517628 1.251005 -0.063679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423680 0.000000 3 C 2.235235 1.367860 0.000000 4 C 2.233859 2.249152 1.385480 0.000000 5 C 3.582744 3.551746 2.409037 1.373098 0.000000 6 C 4.544541 4.096384 2.745023 2.366562 1.395718 7 C 4.565759 3.703994 2.387372 2.763375 2.439416 8 C 3.575822 2.463428 1.364586 2.402123 2.824401 9 H 4.108318 2.775130 2.130250 3.382841 3.906302 10 C 5.909324 4.885845 3.679950 4.219187 3.812848 11 C 7.167982 6.207975 4.960746 5.325260 4.660546 12 C 7.852047 7.090988 5.756923 5.788103 4.817297 13 C 9.317303 8.526051 7.209178 7.263586 6.270532 14 C 10.204537 9.527043 8.176657 8.057994 6.927876 15 C 11.548889 10.846657 9.505002 9.412057 8.283390 16 C 12.067695 11.259989 9.961073 10.016207 8.986897 17 C 11.333693 10.434749 9.190768 9.393739 8.493358 18 C 9.959094 9.052324 7.806419 8.036041 7.178203 19 H 9.504729 8.514543 7.342286 7.722720 7.017762 20 H 11.916100 10.955578 9.768430 10.070031 9.253654 21 H 13.139997 12.327916 11.034431 11.090059 10.052711 22 H 12.281804 11.649242 10.292989 10.103724 8.911615 23 H 9.914172 9.348234 7.983950 7.719339 6.510343 24 O 7.492346 6.928285 5.561136 5.311882 4.158754 25 H 7.938397 6.865655 5.707531 6.232556 5.673931 26 H 6.020988 4.820031 3.815497 4.661119 4.539285 27 H 5.563902 5.171906 3.821486 3.345823 2.141893 28 H 4.122603 4.391189 3.392035 2.142888 1.081216 29 O 1.426921 2.303055 2.246203 1.360677 2.462898 30 H 1.089082 2.056214 2.970661 2.968100 4.255836 31 H 1.089879 2.065721 2.959828 2.956430 4.240478 6 7 8 9 10 6 C 0.000000 7 C 1.397371 0.000000 8 C 2.429037 1.418104 0.000000 9 H 3.417969 2.184297 1.082008 0.000000 10 C 2.545406 1.460083 2.424742 2.621739 0.000000 11 C 3.276300 2.615509 3.757523 3.945077 1.349945 12 C 3.468038 3.393487 4.746039 5.162181 2.569858 13 C 4.945247 4.841201 6.146330 6.451255 3.842589 14 C 5.693003 5.840305 7.211962 7.616909 5.002112 15 C 7.051860 7.154622 8.502888 8.844273 6.225202 16 C 7.698931 7.602524 8.865810 9.071711 6.511952 17 C 7.167305 6.871701 8.031422 8.128169 5.678675 18 C 5.834655 5.486239 6.645083 6.765891 4.296013 19 H 5.681825 5.122557 6.131097 6.127109 3.856813 20 H 7.928427 7.512666 8.571799 8.562440 6.260157 21 H 8.774364 8.679253 9.931748 10.112850 7.571164 22 H 7.744994 7.971844 9.349217 9.747097 7.127887 23 H 5.374380 5.733293 7.138430 7.661454 5.112682 24 O 2.950977 3.364627 4.782666 5.420530 3.050194 25 H 4.306278 3.476134 4.411602 4.354482 2.043160 26 H 3.418919 2.102588 2.452342 2.174053 1.083792 27 H 1.076582 2.135293 3.400051 4.304914 2.782677 28 H 2.165086 3.422253 3.905564 4.987407 4.704747 29 O 3.675357 4.108790 3.539600 4.375468 5.556534 30 H 5.240066 5.265218 4.254153 4.710351 6.590606 31 H 5.216988 5.235676 4.233666 4.688822 6.540737 11 12 13 14 15 11 C 0.000000 12 C 1.468770 0.000000 13 C 2.535932 1.504136 0.000000 14 C 3.751343 2.473880 1.391255 0.000000 15 C 4.916570 3.762319 2.411247 1.384211 0.000000 16 C 5.172768 4.290849 2.788626 2.400785 1.386507 17 C 4.379520 3.816281 2.411236 2.765586 2.394496 18 C 3.005019 2.551746 1.389132 2.394484 2.768198 19 H 2.722739 2.789781 2.146382 3.376781 3.843976 20 H 5.030474 4.689105 3.386178 3.844344 3.373140 21 H 6.231853 5.373489 3.871428 3.383402 2.146729 22 H 5.849716 4.613106 3.387960 2.139355 1.079500 23 H 4.009901 2.618967 2.124912 1.079223 2.151980 24 O 2.373222 1.214731 2.345248 2.774342 4.144045 25 H 1.074825 2.146334 2.626478 3.921932 4.878105 26 H 2.026130 3.448737 4.530352 5.770343 6.901898 27 H 3.050980 2.789439 4.202803 4.787716 6.147489 28 H 5.380121 5.272782 6.654297 7.130978 8.463418 29 O 6.683726 7.125136 8.594498 9.349329 10.702922 30 H 7.861602 8.555896 10.044071 10.888143 12.251499 31 H 7.783604 8.467510 9.892067 10.817090 12.133227 16 17 18 19 20 16 C 0.000000 17 C 1.382881 0.000000 18 C 2.402758 1.388781 0.000000 19 H 3.369641 2.129458 1.076058 0.000000 20 H 2.136711 1.078795 2.141019 2.447132 0.000000 21 H 1.082804 2.141085 3.384154 4.261142 2.463524 22 H 2.139731 3.372713 3.847694 4.923467 4.264813 23 H 3.386804 3.844495 3.363145 4.258080 4.923167 24 O 4.953655 4.726227 3.586069 3.930274 5.671759 25 H 4.883361 3.929862 2.638260 2.161041 4.428690 26 H 7.028861 6.063627 4.726751 4.102426 6.500103 27 H 6.895348 6.504356 5.238519 5.266040 7.346199 28 H 9.275043 8.914627 7.663342 7.620589 9.731453 29 O 11.332962 10.723208 9.372667 9.049372 11.392883 30 H 12.820565 12.120013 10.737202 10.308504 12.728437 31 H 12.592441 11.811971 10.456009 9.950648 12.342513 21 22 23 24 25 21 H 0.000000 22 H 2.469917 0.000000 23 H 4.286294 2.484449 0.000000 24 O 6.010778 4.795773 2.449971 0.000000 25 H 5.882974 5.873892 4.402967 3.257977 0.000000 26 H 8.049722 7.850872 5.989305 4.084515 2.203949 27 H 7.959158 6.780063 4.390322 2.017702 4.125794 28 H 10.317080 8.988952 6.594559 4.414197 6.433970 29 O 12.402567 11.362279 8.963046 6.587120 7.579506 30 H 13.899953 12.953754 10.542270 8.165101 8.620170 31 H 13.650555 12.889002 10.574060 8.134201 8.529959 26 27 28 29 30 26 H 0.000000 27 H 3.817678 0.000000 28 H 5.519633 2.488826 0.000000 29 O 5.922461 4.583599 2.784552 0.000000 30 H 6.663323 6.241730 4.716499 2.057278 0.000000 31 H 6.621224 6.213558 4.703952 2.064889 1.801559 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.897494 -0.045909 0.301989 2 8 0 -5.031342 -1.126884 -0.026857 3 6 0 -3.765991 -0.608882 -0.066838 4 6 0 -3.813034 0.750422 0.197044 5 6 0 -2.677510 1.522310 0.210088 6 6 0 -1.462054 0.883188 -0.039349 7 6 0 -1.391846 -0.490105 -0.287914 8 6 0 -2.587719 -1.251883 -0.312438 9 1 0 -2.570364 -2.316066 -0.507254 10 6 0 -0.169999 -1.261717 -0.496589 11 6 0 1.160221 -1.033553 -0.468202 12 6 0 1.930832 0.198798 -0.256651 13 6 0 3.412812 0.051865 -0.045533 14 6 0 4.215491 1.140902 -0.370025 15 6 0 5.585420 1.089266 -0.178533 16 6 0 6.170063 -0.046888 0.359747 17 6 0 5.377377 -1.124632 0.709715 18 6 0 4.005714 -1.081337 0.496693 19 1 0 3.406599 -1.927840 0.783734 20 1 0 5.826358 -2.006022 1.140259 21 1 0 7.240686 -0.087825 0.516445 22 1 0 6.200386 1.935518 -0.444986 23 1 0 3.738991 2.022153 -0.771358 24 8 0 1.448413 1.313570 -0.267849 25 1 0 1.763670 -1.909936 -0.620033 26 1 0 -0.403973 -2.302295 -0.689096 27 1 0 -0.549240 1.453684 -0.021130 28 1 0 -2.724066 2.583337 0.412777 29 8 0 -5.101181 1.133148 0.410682 30 1 0 -6.620859 0.088277 -0.501028 31 1 0 -6.389014 -0.242722 1.254621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6712946 0.1294314 0.1220602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1244.5636602152 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 2.03D-06 NBF= 585 NBsUse= 581 1.00D-06 EigRej= 8.19D-07 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000872 0.000424 0.001367 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.464987295 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735257 -0.002648249 0.000084069 2 8 -0.000016932 0.000526773 0.000633648 3 6 -0.000120449 0.000535509 -0.000366835 4 6 0.000474384 -0.000714552 -0.000499731 5 6 0.000112368 0.000255645 -0.000511699 6 6 -0.000074418 0.001965066 0.000425018 7 6 -0.000684336 0.000153201 -0.000926839 8 6 0.000264298 0.000175038 0.000444937 9 1 -0.000051276 -0.000013488 0.000194753 10 6 0.002092843 0.000215415 0.000445434 11 6 -0.003508821 0.001940938 -0.003449108 12 6 0.001050768 0.001880849 0.000238386 13 6 0.000418618 -0.000456228 -0.001967570 14 6 0.001916163 -0.000147173 -0.000269173 15 6 0.000119523 -0.001204065 -0.002132197 16 6 0.002243598 0.001064137 0.001046520 17 6 -0.003192076 -0.000804163 0.000131223 18 6 0.001331757 0.000345287 0.001880325 19 1 -0.004817429 0.001258344 0.001027941 20 1 -0.000941806 0.001405749 0.002208297 21 1 0.000195566 -0.000146919 -0.000036082 22 1 0.002038140 -0.000883870 -0.001062677 23 1 0.001069505 -0.000961848 -0.002036136 24 8 0.001332197 -0.001108872 -0.002054323 25 1 0.000050455 -0.002236462 0.005429350 26 1 -0.001891575 -0.000750070 0.002142980 27 1 0.000727615 -0.001112866 -0.000527292 28 1 -0.000031975 -0.000139240 -0.000047007 29 8 -0.000023633 0.000744413 0.000182552 30 1 -0.000934667 -0.000308076 -0.000938922 31 1 0.000116338 0.001169777 0.000310159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429350 RMS 0.001440445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005667303 RMS 0.001232801 Search for a local minimum. Step number 4 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.35D-04 DEPred=-2.91D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.1715D+00 1.0121D+00 Trust test= 1.15D+00 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00941 0.01250 0.01501 0.01649 Eigenvalues --- 0.01732 0.01927 0.01958 0.02024 0.02074 Eigenvalues --- 0.02139 0.02164 0.02198 0.02208 0.02210 Eigenvalues --- 0.02216 0.02222 0.02232 0.02243 0.02247 Eigenvalues --- 0.02257 0.02293 0.02345 0.02401 0.02568 Eigenvalues --- 0.03988 0.07632 0.10034 0.11750 0.12016 Eigenvalues --- 0.15787 0.15992 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16014 0.16075 Eigenvalues --- 0.21748 0.21977 0.22000 0.22431 0.22664 Eigenvalues --- 0.23387 0.23630 0.23815 0.24243 0.24647 Eigenvalues --- 0.24981 0.24995 0.25142 0.26808 0.31382 Eigenvalues --- 0.34610 0.34690 0.34866 0.35210 0.35489 Eigenvalues --- 0.35517 0.35623 0.35642 0.35651 0.35716 Eigenvalues --- 0.35851 0.36168 0.36384 0.37545 0.37845 Eigenvalues --- 0.40415 0.41055 0.42346 0.42523 0.42753 Eigenvalues --- 0.45329 0.46126 0.46420 0.47268 0.47991 Eigenvalues --- 0.48264 0.48836 0.49234 0.50985 0.51919 Eigenvalues --- 0.55243 0.96684 RFO step: Lambda=-1.19294880D-03 EMin= 3.62871396D-03 Quartic linear search produced a step of -0.01889. Iteration 1 RMS(Cart)= 0.04053431 RMS(Int)= 0.00042207 Iteration 2 RMS(Cart)= 0.00138715 RMS(Int)= 0.00006548 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69037 0.00023 0.00000 0.00055 0.00056 2.69093 R2 2.69649 0.00012 0.00000 0.00027 0.00027 2.69676 R3 2.05807 0.00112 0.00000 0.00371 0.00371 2.06178 R4 2.05957 0.00093 0.00001 0.00285 0.00286 2.06243 R5 2.58488 -0.00007 0.00000 -0.00017 -0.00017 2.58471 R6 2.61818 0.00045 -0.00001 0.00129 0.00124 2.61942 R7 2.57869 0.00045 0.00000 0.00102 0.00098 2.57967 R8 2.59478 -0.00006 0.00000 -0.00007 -0.00008 2.59470 R9 2.57131 0.00000 0.00000 -0.00003 -0.00003 2.57127 R10 2.63752 0.00039 0.00000 0.00084 0.00088 2.63841 R11 2.04320 0.00000 0.00000 0.00003 0.00003 2.04323 R12 2.64065 0.00109 0.00000 0.00257 0.00261 2.64326 R13 2.03445 0.00066 -0.00001 0.00232 0.00231 2.03676 R14 2.67983 -0.00041 0.00000 -0.00105 -0.00105 2.67878 R15 2.75916 0.00139 0.00002 0.00370 0.00372 2.76288 R16 2.04470 0.00018 0.00000 0.00060 0.00060 2.04529 R17 2.55103 -0.00112 0.00001 -0.00258 -0.00258 2.54845 R18 2.04807 0.00291 0.00002 0.00910 0.00911 2.05718 R19 2.77557 0.00358 0.00002 0.01091 0.01092 2.78650 R20 2.03113 0.00567 0.00000 0.01780 0.01779 2.04892 R21 2.84241 -0.00062 0.00007 -0.00265 -0.00258 2.83983 R22 2.29551 0.00234 0.00001 0.00273 0.00274 2.29824 R23 2.62909 0.00375 0.00003 0.00887 0.00890 2.63799 R24 2.62508 0.00337 0.00003 0.00790 0.00794 2.63302 R25 2.61578 0.00041 -0.00001 0.00098 0.00097 2.61675 R26 2.03944 0.00238 0.00000 0.00741 0.00742 2.04685 R27 2.62012 0.00438 0.00000 0.01068 0.01067 2.63079 R28 2.03996 0.00240 0.00001 0.00740 0.00742 2.04738 R29 2.61327 0.00504 0.00000 0.01196 0.01195 2.62522 R30 2.04620 0.00010 0.00000 0.00036 0.00036 2.04657 R31 2.62442 -0.00005 0.00000 -0.00016 -0.00016 2.62426 R32 2.03863 0.00272 0.00002 0.00842 0.00844 2.04707 R33 2.03345 0.00507 -0.00001 0.01594 0.01593 2.04938 A1 1.88122 0.00006 0.00000 0.00035 0.00031 1.88153 A2 1.90427 0.00074 -0.00002 0.01062 0.01057 1.91484 A3 1.91682 -0.00060 0.00003 -0.00939 -0.00940 1.90742 A4 1.90183 0.00044 -0.00003 0.00795 0.00788 1.90971 A5 1.91167 -0.00064 0.00002 -0.00958 -0.00960 1.90207 A6 1.94678 0.00001 -0.00001 0.00025 0.00027 1.94705 A7 1.85669 -0.00010 0.00000 -0.00051 -0.00050 1.85619 A8 1.91194 0.00014 0.00000 0.00066 0.00066 1.91260 A9 2.24666 -0.00040 0.00000 -0.00175 -0.00175 2.24491 A10 2.12457 0.00026 0.00000 0.00114 0.00110 2.12567 A11 2.12382 0.00005 -0.00001 0.00041 0.00042 2.12423 A12 1.91560 -0.00016 0.00000 -0.00066 -0.00067 1.91493 A13 2.24374 0.00012 0.00001 0.00026 0.00027 2.24400 A14 2.04998 -0.00022 0.00001 -0.00122 -0.00117 2.04881 A15 2.11510 0.00008 0.00000 0.00040 0.00032 2.11542 A16 2.11808 0.00015 -0.00001 0.00093 0.00084 2.11891 A17 2.12418 0.00009 0.00000 0.00064 0.00048 2.12466 A18 2.08598 -0.00040 -0.00001 -0.00206 -0.00243 2.08355 A19 2.07281 0.00033 0.00001 0.00228 0.00193 2.07474 A20 2.08132 0.00002 -0.00001 0.00064 0.00068 2.08199 A21 2.19794 -0.00033 0.00004 -0.00298 -0.00303 2.19491 A22 2.00351 0.00031 -0.00003 0.00282 0.00270 2.00621 A23 2.06226 -0.00019 0.00001 -0.00126 -0.00128 2.06098 A24 2.10563 0.00017 -0.00001 0.00125 0.00120 2.10683 A25 2.11521 0.00002 0.00000 0.00021 0.00016 2.11537 A26 2.39246 -0.00201 0.00009 -0.01306 -0.01300 2.37946 A27 1.93064 0.00149 -0.00005 0.01026 0.01019 1.94083 A28 1.95923 0.00053 -0.00003 0.00335 0.00329 1.96252 A29 2.29407 -0.00072 -0.00001 -0.00573 -0.00593 2.28814 A30 1.99594 0.00059 -0.00010 0.00534 0.00504 2.00098 A31 1.99315 0.00014 0.00011 0.00066 0.00057 1.99372 A32 2.04338 -0.00234 0.00016 -0.01149 -0.01154 2.03184 A33 2.16554 0.00185 -0.00013 0.00859 0.00825 2.17379 A34 2.07400 0.00048 -0.00005 0.00373 0.00346 2.07746 A35 2.04794 0.00188 -0.00010 0.00941 0.00929 2.05723 A36 2.15916 -0.00402 0.00018 -0.01925 -0.01911 2.14006 A37 2.07527 0.00216 -0.00007 0.01029 0.01021 2.08548 A38 2.10543 -0.00104 0.00005 -0.00554 -0.00550 2.09993 A39 2.06143 0.00127 -0.00002 0.00765 0.00763 2.06905 A40 2.11633 -0.00022 -0.00002 -0.00210 -0.00213 2.11420 A41 2.09623 -0.00066 0.00001 -0.00300 -0.00300 2.09323 A42 2.09487 -0.00020 0.00000 -0.00229 -0.00229 2.09258 A43 2.09208 0.00086 0.00000 0.00529 0.00529 2.09736 A44 2.08883 0.00111 -0.00003 0.00651 0.00645 2.09528 A45 2.09912 -0.00075 0.00001 -0.00451 -0.00451 2.09461 A46 2.09518 -0.00035 0.00002 -0.00189 -0.00188 2.09330 A47 2.09790 -0.00067 0.00002 -0.00330 -0.00331 2.09459 A48 2.09344 0.00089 0.00000 0.00531 0.00528 2.09872 A49 2.09179 -0.00022 -0.00002 -0.00188 -0.00193 2.08987 A50 2.10233 -0.00089 0.00003 -0.00472 -0.00469 2.09764 A51 2.10392 0.00000 0.00010 -0.00154 -0.00145 2.10247 A52 2.07655 0.00089 -0.00012 0.00630 0.00617 2.08272 A53 1.85870 0.00008 0.00000 0.00033 0.00035 1.85905 D1 0.03242 -0.00051 -0.00007 -0.00335 -0.00341 0.02900 D2 2.09519 0.00046 -0.00011 0.01217 0.01210 2.10729 D3 -2.04917 0.00057 -0.00011 0.01335 0.01321 -2.03596 D4 -0.03261 0.00055 0.00005 0.00508 0.00513 -0.02748 D5 -2.09695 -0.00061 0.00009 -0.01214 -0.01208 -2.10902 D6 2.05225 -0.00050 0.00010 -0.01147 -0.01133 2.04092 D7 -0.02019 0.00027 0.00006 0.00036 0.00042 -0.01977 D8 3.11605 0.00044 0.00010 0.00974 0.00983 3.12588 D9 -3.13364 -0.00005 -0.00005 0.00087 0.00082 -3.13282 D10 -0.00022 0.00007 -0.00003 0.00294 0.00292 0.00270 D11 0.01286 -0.00020 -0.00009 -0.00772 -0.00782 0.00504 D12 -3.13690 -0.00007 -0.00007 -0.00565 -0.00572 3.14056 D13 -3.13228 -0.00029 0.00000 -0.01555 -0.01555 3.13536 D14 -0.00430 0.00007 -0.00001 0.00122 0.00122 -0.00308 D15 0.00339 -0.00011 0.00006 -0.00517 -0.00512 -0.00173 D16 3.13137 0.00025 0.00004 0.01160 0.01165 -3.14017 D17 -0.01190 0.00024 0.00004 0.00908 0.00913 -0.00277 D18 3.13690 -0.00011 0.00008 -0.00758 -0.00748 3.12942 D19 3.13953 0.00009 0.00001 0.00659 0.00660 -3.13705 D20 0.00514 -0.00026 0.00005 -0.01007 -0.01001 -0.00486 D21 0.02049 -0.00039 -0.00002 -0.00492 -0.00494 0.01555 D22 -3.12999 -0.00025 0.00001 -0.00267 -0.00266 -3.13265 D23 -0.00499 0.00003 0.00004 0.00235 0.00239 -0.00260 D24 -3.12413 -0.00088 0.00013 -0.04352 -0.04334 3.11572 D25 3.12938 0.00039 0.00000 0.01904 0.01903 -3.13477 D26 0.01025 -0.00053 0.00009 -0.02684 -0.02670 -0.01645 D27 0.02080 -0.00033 -0.00008 -0.01494 -0.01503 0.00576 D28 -3.08799 -0.00072 -0.00034 -0.03434 -0.03466 -3.12266 D29 3.14010 0.00057 -0.00017 0.03054 0.03041 -3.11267 D30 0.03131 0.00018 -0.00043 0.01115 0.01078 0.04209 D31 -0.01962 0.00037 0.00003 0.01609 0.01612 -0.00351 D32 3.13566 0.00001 0.00005 -0.00079 -0.00075 3.13491 D33 3.09271 0.00071 0.00026 0.03328 0.03358 3.12630 D34 -0.03519 0.00035 0.00028 0.01641 0.01672 -0.01847 D35 0.06999 0.00019 -0.00016 0.01383 0.01366 0.08365 D36 -3.12132 0.00052 0.00008 0.03050 0.03060 -3.09072 D37 -3.04007 -0.00018 -0.00041 -0.00478 -0.00520 -3.04527 D38 0.05180 0.00015 -0.00016 0.01189 0.01174 0.06354 D39 -0.06019 0.00014 0.00066 -0.00677 -0.00614 -0.06633 D40 3.07229 0.00082 0.00040 0.03297 0.03338 3.10567 D41 3.13168 -0.00021 0.00041 -0.02376 -0.02336 3.10833 D42 -0.01902 0.00047 0.00015 0.01598 0.01616 -0.00286 D43 2.95628 0.00011 0.00156 -0.05174 -0.05023 2.90605 D44 -0.21025 -0.00029 0.00109 -0.01214 -0.01104 -0.22129 D45 -0.17621 -0.00057 0.00182 -0.09145 -0.08964 -0.26585 D46 2.94045 -0.00097 0.00135 -0.05185 -0.05045 2.89000 D47 2.70526 0.00004 0.00238 0.03166 0.03405 2.73931 D48 -0.48012 0.00032 0.00261 0.04414 0.04667 -0.43345 D49 -0.41276 0.00039 0.00283 -0.00586 -0.00296 -0.41571 D50 2.68504 0.00068 0.00305 0.00662 0.00967 2.69471 D51 3.11973 0.00005 0.00012 0.00771 0.00794 3.12767 D52 -0.01984 0.00004 0.00012 0.00596 0.00618 -0.01365 D53 0.01975 -0.00006 -0.00010 -0.00338 -0.00351 0.01624 D54 -3.11982 -0.00007 -0.00010 -0.00513 -0.00527 -3.12509 D55 -3.09787 -0.00026 -0.00025 -0.01141 -0.01159 -3.10946 D56 0.01342 -0.00018 -0.00012 -0.00999 -0.01005 0.00337 D57 -0.00072 0.00002 -0.00002 0.00122 0.00120 0.00048 D58 3.11058 0.00010 0.00011 0.00264 0.00273 3.11331 D59 -0.01688 -0.00004 0.00015 -0.00307 -0.00288 -0.01977 D60 3.12852 -0.00002 0.00011 -0.00248 -0.00236 3.12616 D61 3.12262 -0.00003 0.00014 -0.00125 -0.00107 3.12155 D62 -0.01517 0.00000 0.00011 -0.00067 -0.00054 -0.01571 D63 -0.00526 0.00025 -0.00006 0.01189 0.01183 0.00656 D64 -3.13490 0.00001 -0.00006 0.00038 0.00032 -3.13458 D65 3.13253 0.00022 -0.00003 0.01129 0.01128 -3.13938 D66 0.00289 -0.00002 -0.00003 -0.00021 -0.00022 0.00266 D67 0.02421 -0.00029 -0.00006 -0.01402 -0.01411 0.01010 D68 -3.12831 -0.00001 -0.00004 -0.00083 -0.00086 -3.12917 D69 -3.12931 -0.00005 -0.00006 -0.00257 -0.00264 -3.13194 D70 0.00136 0.00023 -0.00004 0.01063 0.01062 0.01197 D71 -0.02128 0.00018 0.00011 0.00760 0.00769 -0.01358 D72 -3.13304 0.00011 -0.00003 0.00633 0.00631 -3.12674 D73 3.13124 -0.00011 0.00008 -0.00563 -0.00554 3.12570 D74 0.01947 -0.00017 -0.00005 -0.00690 -0.00692 0.01255 Item Value Threshold Converged? Maximum Force 0.005667 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.163505 0.001800 NO RMS Displacement 0.041027 0.001200 NO Predicted change in Energy=-6.159477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006645 0.307267 0.092353 2 8 0 0.018639 0.016101 1.486193 3 6 0 1.333898 -0.029309 1.858791 4 6 0 2.138222 0.195513 0.752495 5 6 0 3.508228 0.193940 0.843975 6 6 0 4.067695 -0.040650 2.101471 7 6 0 3.272605 -0.263251 3.230535 8 6 0 1.861378 -0.258052 3.096914 9 1 0 1.216873 -0.432900 3.948657 10 6 0 3.762619 -0.494755 4.588435 11 6 0 4.961577 -0.496501 5.205822 12 6 0 6.325478 -0.316709 4.675024 13 6 0 7.408809 -0.066753 5.686082 14 6 0 8.721939 -0.373155 5.324794 15 6 0 9.761561 -0.147525 6.211216 16 6 0 9.500990 0.409292 7.460275 17 6 0 8.198460 0.731149 7.820434 18 6 0 7.153510 0.486502 6.939123 19 1 0 6.142685 0.754864 7.226051 20 1 0 7.993445 1.175170 8.787011 21 1 0 10.313922 0.592324 8.152026 22 1 0 10.776398 -0.401180 5.929127 23 1 0 8.904744 -0.788243 4.341182 24 8 0 6.615167 -0.343906 3.494164 25 1 0 4.920687 -0.687132 6.272390 26 1 0 2.941168 -0.691082 5.275281 27 1 0 5.139988 -0.072831 2.205465 28 1 0 4.127969 0.359208 -0.026466 29 8 0 1.361628 0.392417 -0.347290 30 1 0 -0.499917 -0.494682 -0.446771 31 1 0 -0.480594 1.270168 -0.070592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423977 0.000000 3 C 2.234991 1.367771 0.000000 4 C 2.234255 2.250141 1.386136 0.000000 5 C 3.583135 3.552647 2.409855 1.373057 0.000000 6 C 4.544197 4.095930 2.744571 2.366089 1.396185 7 C 4.565103 3.702575 2.386418 2.763688 2.441355 8 C 3.575892 2.462777 1.365103 2.403885 2.827038 9 H 4.108962 2.775084 2.131693 3.385149 3.909256 10 C 5.913148 4.888994 3.683243 4.222507 3.815756 11 C 7.165539 6.207337 4.957917 5.318114 4.649155 12 C 7.830573 7.075000 5.738435 5.760358 4.782740 13 C 9.285565 8.500620 7.180118 7.224137 6.223223 14 C 10.188119 9.520179 8.167898 8.035835 6.897980 15 C 11.524135 10.829457 9.485941 9.382462 8.247912 16 C 12.018288 11.214242 9.913141 9.962447 8.929445 17 C 11.269815 10.370312 9.123688 9.325725 8.423649 18 C 9.898892 8.992336 7.742333 7.969451 7.108060 19 H 9.420243 8.425894 7.248920 7.632531 6.927186 20 H 11.838044 10.873956 9.685069 9.989835 9.174519 21 H 13.087381 12.278364 10.983263 11.034156 9.994188 22 H 12.270184 11.646595 10.289156 10.088194 8.890402 23 H 9.921131 9.368073 8.003496 7.722193 6.505193 24 O 7.461160 6.904762 5.537619 5.277382 4.118963 25 H 7.957983 6.887110 5.725176 6.244230 5.677941 26 H 6.039111 4.837197 3.833231 4.678286 4.554261 27 H 5.564254 5.172376 3.822093 3.345703 2.141837 28 H 4.123363 4.392317 3.392930 2.143051 1.081231 29 O 1.427065 2.303669 2.246200 1.360660 2.463005 30 H 1.091046 2.065466 2.982460 2.978991 4.266784 31 H 1.091390 2.060460 2.950176 2.947974 4.231477 6 7 8 9 10 6 C 0.000000 7 C 1.398752 0.000000 8 C 2.430228 1.417548 0.000000 9 H 3.419523 2.184150 1.082323 0.000000 10 C 2.546423 1.462053 2.428040 2.625636 0.000000 11 C 3.262487 2.609366 3.757071 3.950610 1.348581 12 C 3.434672 3.377787 4.735194 5.161294 2.570496 13 C 4.900322 4.814199 6.124898 6.441489 3.831804 14 C 5.671187 5.838942 7.214153 7.630422 5.015164 15 C 7.022929 7.141736 8.492584 8.843772 6.224250 16 C 7.644600 7.558822 8.823147 9.036998 6.480252 17 C 7.096860 6.805884 7.965473 8.067727 5.623642 18 C 5.762206 5.420072 6.582066 6.710577 4.241078 19 H 5.585673 5.023750 6.033686 6.034544 3.766070 20 H 7.847686 7.431676 8.487259 8.480418 6.190039 21 H 8.719244 8.633263 9.885484 10.073515 7.536611 22 H 7.732246 7.975484 9.355186 9.762571 7.141381 23 H 5.382587 5.764560 7.172051 7.706082 5.156425 24 O 2.919105 3.353913 4.771131 5.418124 3.058957 25 H 4.306054 3.485503 4.430251 4.379795 2.052763 26 H 3.430043 2.115153 2.469563 2.190841 1.088615 27 H 1.077805 2.138727 3.402686 4.308039 2.784549 28 H 2.166018 3.424494 3.908190 4.990342 4.707445 29 O 3.675156 4.108840 3.540537 4.376900 5.559965 30 H 5.250025 5.273335 4.264904 4.719212 6.597159 31 H 5.207978 5.228318 4.225326 4.683609 6.544183 11 12 13 14 15 11 C 0.000000 12 C 1.474550 0.000000 13 C 2.530668 1.502771 0.000000 14 C 3.764265 2.483629 1.395966 0.000000 15 C 4.916548 3.767648 2.411997 1.384725 0.000000 16 C 5.148716 4.285857 2.784169 2.404042 1.392153 17 C 4.338286 3.807843 2.411567 2.778801 2.409344 18 C 2.962296 2.541049 1.393335 2.409365 2.780965 19 H 2.653725 2.772980 2.156300 3.397021 3.865288 20 H 4.981126 4.681479 3.391155 3.861989 3.392709 21 H 6.205905 5.368758 3.867162 3.385232 2.149238 22 H 5.860410 4.624997 3.392870 2.141683 1.083425 23 H 4.047380 2.643181 2.137083 1.083148 2.154456 24 O 2.384831 1.216178 2.347591 2.791156 4.161818 25 H 1.084241 2.159220 2.630471 3.930145 4.871240 26 H 2.030945 3.457458 4.529720 5.789719 6.905735 27 H 3.035370 2.750197 4.154790 4.759284 6.116417 28 H 5.366934 5.233538 6.601406 7.090621 8.420381 29 O 6.677339 7.096922 8.554578 9.323777 10.670726 30 H 7.860008 8.535249 10.017133 10.879723 12.237125 31 H 7.783244 8.447584 9.857451 10.793392 12.098458 16 17 18 19 20 16 C 0.000000 17 C 1.389205 0.000000 18 C 2.405872 1.388698 0.000000 19 H 3.384152 2.140108 1.084487 0.000000 20 H 2.149300 1.083261 2.143465 2.457349 0.000000 21 H 1.082996 2.145789 3.386818 4.275870 2.475385 22 H 2.151266 3.391899 3.864375 4.948711 4.289196 23 H 3.393867 3.861682 3.382469 4.281660 4.944780 24 O 4.962389 4.730663 3.584290 3.918866 5.676395 25 H 4.857199 3.892526 2.609109 2.117098 4.385582 26 H 7.001163 6.011627 4.679626 4.018206 6.429669 27 H 6.845714 6.444262 5.174422 5.186209 7.281241 28 H 9.215375 8.847659 7.595363 7.537548 9.658420 29 O 11.278632 10.656863 9.308414 8.963558 11.314996 30 H 12.781106 12.062798 10.681250 10.225347 12.656553 31 H 12.533438 11.742436 10.393737 9.867845 12.258690 21 22 23 24 25 21 H 0.000000 22 H 2.478348 0.000000 23 H 4.291186 2.484850 0.000000 24 O 6.021046 4.821636 2.481338 0.000000 25 H 5.852950 5.872730 4.428600 3.272248 0.000000 26 H 8.017499 7.867807 6.037070 4.097704 2.216469 27 H 7.910348 6.763327 4.387082 1.977468 4.118900 28 H 10.257099 8.958175 6.573475 4.367535 6.434191 29 O 12.345926 11.342888 8.959594 6.549703 7.592923 30 H 13.858572 12.954386 10.557382 8.134994 8.635225 31 H 13.586482 12.865065 10.572860 8.103243 8.557936 26 27 28 29 30 26 H 0.000000 27 H 3.826332 0.000000 28 H 5.533545 2.488444 0.000000 29 O 5.939884 4.583559 2.785080 0.000000 30 H 6.679934 6.246667 4.724734 2.064508 0.000000 31 H 6.643291 6.210879 4.697941 2.059318 1.804600 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.881259 -0.028955 0.301287 2 8 0 -5.019835 -1.120547 -0.005447 3 6 0 -3.750972 -0.611208 -0.042290 4 6 0 -3.790448 0.752520 0.202786 5 6 0 -2.650059 1.517166 0.213476 6 6 0 -1.438614 0.867141 -0.029838 7 6 0 -1.377918 -0.509000 -0.272862 8 6 0 -2.576691 -1.265529 -0.279851 9 1 0 -2.566287 -2.330871 -0.470538 10 6 0 -0.160104 -1.280975 -0.514897 11 6 0 1.166239 -1.037095 -0.511970 12 6 0 1.921412 0.213670 -0.312978 13 6 0 3.396576 0.071570 -0.063937 14 6 0 4.215523 1.164368 -0.353489 15 6 0 5.579948 1.094576 -0.127792 16 6 0 6.136472 -0.061545 0.412350 17 6 0 5.325214 -1.147204 0.717472 18 6 0 3.959710 -1.084430 0.472649 19 1 0 3.334659 -1.933106 0.727937 20 1 0 5.753196 -2.044117 1.148555 21 1 0 7.202532 -0.115119 0.595451 22 1 0 6.211120 1.941656 -0.368390 23 1 0 3.759527 2.060767 -0.755667 24 8 0 1.429191 1.325734 -0.324045 25 1 0 1.785742 -1.903450 -0.715004 26 1 0 -0.390511 -2.323589 -0.726918 27 1 0 -0.526222 1.440444 -0.052783 28 1 0 -2.691484 2.582321 0.394554 29 8 0 -5.077370 1.145616 0.404533 30 1 0 -6.611046 0.100189 -0.499410 31 1 0 -6.367284 -0.211974 1.261191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6441545 0.1306115 0.1230406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1245.3855690941 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 2.01D-06 NBF= 585 NBsUse= 581 1.00D-06 EigRej= 9.11D-07 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000598 0.000225 0.000492 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465338642 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002200 0.001207579 0.000222684 2 8 -0.000096418 -0.000566866 -0.000245180 3 6 0.000285927 0.000209699 -0.000247695 4 6 -0.000064091 0.000239647 0.000278566 5 6 -0.000283891 -0.000162991 0.000096602 6 6 -0.000074810 -0.000765153 -0.000141609 7 6 -0.000258302 0.000794056 -0.000277039 8 6 0.000301029 -0.000457190 0.000047672 9 1 0.000037573 0.000187703 0.000022309 10 6 -0.000083936 -0.000481513 0.000672948 11 6 -0.001279744 -0.002601710 -0.000263587 12 6 0.000126870 0.007024263 0.000019404 13 6 0.001083454 -0.002135303 -0.000476432 14 6 -0.001126673 0.000496906 0.000326103 15 6 -0.000291377 0.000658673 0.000721937 16 6 -0.000461478 -0.000450305 -0.000191171 17 6 0.000745348 0.000127339 -0.000518987 18 6 -0.000117758 0.000008371 0.000473338 19 1 0.001270558 -0.000183427 -0.000468706 20 1 0.000381766 -0.000190057 -0.000327265 21 1 -0.000004228 -0.000013573 -0.000033818 22 1 -0.000346276 0.000219403 0.000307765 23 1 -0.000239322 0.000091514 0.000326373 24 8 0.001220855 -0.003071405 0.001806793 25 1 0.000325778 -0.000356076 -0.001224497 26 1 0.000065622 0.000469627 -0.000365736 27 1 -0.000916188 0.000392421 -0.000469991 28 1 -0.000007421 0.000094651 0.000072762 29 8 -0.000233555 -0.000715647 -0.000229731 30 1 0.000376622 0.000030967 0.000373254 31 1 -0.000333735 -0.000101605 -0.000287065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007024263 RMS 0.001005100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004851687 RMS 0.000907327 Search for a local minimum. Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.51D-04 DEPred=-6.16D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.7021D+00 5.4467D-01 Trust test= 5.70D-01 RLast= 1.82D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00883 0.01252 0.01501 0.01670 Eigenvalues --- 0.01739 0.01951 0.01989 0.02041 0.02133 Eigenvalues --- 0.02141 0.02188 0.02202 0.02203 0.02212 Eigenvalues --- 0.02222 0.02223 0.02239 0.02244 0.02254 Eigenvalues --- 0.02277 0.02333 0.02348 0.02401 0.02596 Eigenvalues --- 0.04582 0.07813 0.10036 0.11755 0.12017 Eigenvalues --- 0.15774 0.15984 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16051 0.16145 Eigenvalues --- 0.21811 0.22000 0.22056 0.22455 0.23247 Eigenvalues --- 0.23494 0.23812 0.24099 0.24570 0.24645 Eigenvalues --- 0.24976 0.25005 0.25138 0.31290 0.33119 Eigenvalues --- 0.34375 0.34619 0.34704 0.34925 0.35487 Eigenvalues --- 0.35508 0.35625 0.35641 0.35651 0.35716 Eigenvalues --- 0.35851 0.36207 0.36407 0.37686 0.39549 Eigenvalues --- 0.40422 0.41092 0.42351 0.42576 0.42932 Eigenvalues --- 0.45329 0.46124 0.46325 0.47337 0.48058 Eigenvalues --- 0.48823 0.49149 0.49411 0.50983 0.51959 Eigenvalues --- 0.55792 0.97104 RFO step: Lambda=-3.74358873D-04 EMin= 2.73307283D-03 Quartic linear search produced a step of -0.29115. Iteration 1 RMS(Cart)= 0.09257945 RMS(Int)= 0.00171854 Iteration 2 RMS(Cart)= 0.00396714 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00002351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69093 -0.00011 -0.00016 0.00007 -0.00009 2.69083 R2 2.69676 -0.00009 -0.00008 -0.00007 -0.00015 2.69661 R3 2.06178 -0.00038 -0.00108 0.00046 -0.00063 2.06115 R4 2.06243 0.00010 -0.00083 0.00099 0.00016 2.06259 R5 2.58471 0.00012 0.00005 -0.00004 0.00000 2.58472 R6 2.61942 -0.00061 -0.00036 -0.00030 -0.00065 2.61877 R7 2.57967 0.00000 -0.00028 0.00045 0.00017 2.57985 R8 2.59470 -0.00023 0.00002 -0.00012 -0.00010 2.59460 R9 2.57127 0.00020 0.00001 0.00028 0.00029 2.57156 R10 2.63841 0.00017 -0.00026 0.00039 0.00012 2.63853 R11 2.04323 -0.00004 -0.00001 -0.00011 -0.00011 2.04312 R12 2.64326 0.00000 -0.00076 0.00052 -0.00025 2.64301 R13 2.03676 -0.00097 -0.00067 -0.00015 -0.00082 2.03593 R14 2.67878 -0.00007 0.00031 -0.00073 -0.00042 2.67835 R15 2.76288 0.00125 -0.00108 0.00236 0.00127 2.76415 R16 2.04529 -0.00004 -0.00017 0.00010 -0.00008 2.04522 R17 2.54845 0.00135 0.00075 -0.00038 0.00037 2.54882 R18 2.05718 -0.00037 -0.00265 0.00212 -0.00054 2.05665 R19 2.78650 0.00163 -0.00318 0.00623 0.00305 2.78954 R20 2.04892 -0.00115 -0.00518 0.00496 -0.00022 2.04870 R21 2.83983 0.00051 0.00075 -0.00245 -0.00170 2.83813 R22 2.29824 -0.00140 -0.00080 -0.00029 -0.00109 2.29715 R23 2.63799 -0.00152 -0.00259 0.00001 -0.00258 2.63541 R24 2.63302 -0.00015 -0.00231 0.00125 -0.00106 2.63196 R25 2.61675 0.00007 -0.00028 0.00069 0.00041 2.61716 R26 2.04685 -0.00038 -0.00216 0.00180 -0.00036 2.04649 R27 2.63079 -0.00140 -0.00311 0.00176 -0.00135 2.62944 R28 2.04738 -0.00046 -0.00216 0.00147 -0.00069 2.04669 R29 2.62522 -0.00143 -0.00348 0.00234 -0.00114 2.62408 R30 2.04657 -0.00003 -0.00011 0.00008 -0.00002 2.04654 R31 2.62426 -0.00002 0.00005 -0.00018 -0.00014 2.62412 R32 2.04707 -0.00044 -0.00246 0.00185 -0.00061 2.04646 R33 2.04938 -0.00135 -0.00464 0.00393 -0.00071 2.04868 A1 1.88153 -0.00007 -0.00009 -0.00009 -0.00018 1.88135 A2 1.91484 -0.00039 -0.00308 0.00066 -0.00240 1.91243 A3 1.90742 0.00041 0.00274 0.00002 0.00277 1.91019 A4 1.90971 -0.00027 -0.00229 0.00021 -0.00208 1.90764 A5 1.90207 0.00036 0.00280 -0.00045 0.00235 1.90442 A6 1.94705 -0.00004 -0.00008 -0.00034 -0.00043 1.94662 A7 1.85619 0.00001 0.00014 -0.00011 0.00003 1.85622 A8 1.91260 0.00003 -0.00019 0.00020 0.00001 1.91261 A9 2.24491 -0.00003 0.00051 -0.00056 -0.00004 2.24487 A10 2.12567 0.00000 -0.00032 0.00034 0.00004 2.12571 A11 2.12423 -0.00028 -0.00012 -0.00044 -0.00056 2.12367 A12 1.91493 0.00006 0.00019 -0.00017 0.00002 1.91495 A13 2.24400 0.00022 -0.00008 0.00060 0.00052 2.24453 A14 2.04881 0.00031 0.00034 0.00008 0.00040 2.04922 A15 2.11542 -0.00013 -0.00009 -0.00004 -0.00011 2.11531 A16 2.11891 -0.00019 -0.00024 -0.00007 -0.00028 2.11863 A17 2.12466 0.00009 -0.00014 0.00029 0.00020 2.12486 A18 2.08355 -0.00049 0.00071 -0.00244 -0.00163 2.08192 A19 2.07474 0.00040 -0.00056 0.00190 0.00145 2.07619 A20 2.08199 -0.00070 -0.00020 -0.00059 -0.00080 2.08119 A21 2.19491 0.00291 0.00088 0.00237 0.00328 2.19819 A22 2.00621 -0.00221 -0.00079 -0.00175 -0.00251 2.00370 A23 2.06098 0.00057 0.00037 0.00032 0.00069 2.06167 A24 2.10683 -0.00026 -0.00035 0.00017 -0.00017 2.10666 A25 2.11537 -0.00031 -0.00005 -0.00049 -0.00052 2.11485 A26 2.37946 0.00476 0.00378 0.00110 0.00486 2.38432 A27 1.94083 -0.00266 -0.00297 -0.00054 -0.00354 1.93729 A28 1.96252 -0.00210 -0.00096 -0.00085 -0.00183 1.96069 A29 2.28814 0.00485 0.00173 0.00776 0.00955 2.29768 A30 2.00098 -0.00217 -0.00147 0.00199 0.00058 2.00156 A31 1.99372 -0.00267 -0.00017 -0.00998 -0.01009 1.98363 A32 2.03184 0.00127 0.00336 -0.00696 -0.00369 2.02816 A33 2.17379 0.00061 -0.00240 0.00629 0.00380 2.17759 A34 2.07746 -0.00185 -0.00101 0.00093 -0.00017 2.07729 A35 2.05723 -0.00057 -0.00271 0.00671 0.00399 2.06123 A36 2.14006 0.00139 0.00556 -0.01084 -0.00529 2.13477 A37 2.08548 -0.00083 -0.00297 0.00396 0.00098 2.08646 A38 2.09993 0.00038 0.00160 -0.00263 -0.00103 2.09891 A39 2.06905 -0.00037 -0.00222 0.00213 -0.00009 2.06897 A40 2.11420 -0.00001 0.00062 0.00049 0.00111 2.11531 A41 2.09323 0.00036 0.00087 -0.00026 0.00062 2.09385 A42 2.09258 0.00006 0.00067 -0.00003 0.00064 2.09322 A43 2.09736 -0.00042 -0.00154 0.00029 -0.00125 2.09612 A44 2.09528 -0.00039 -0.00188 0.00175 -0.00013 2.09515 A45 2.09461 0.00018 0.00131 -0.00135 -0.00003 2.09458 A46 2.09330 0.00021 0.00055 -0.00040 0.00015 2.09345 A47 2.09459 0.00019 0.00096 -0.00132 -0.00035 2.09424 A48 2.09872 -0.00040 -0.00154 0.00000 -0.00153 2.09719 A49 2.08987 0.00021 0.00056 0.00132 0.00188 2.09175 A50 2.09764 0.00029 0.00137 -0.00156 -0.00020 2.09745 A51 2.10247 -0.00019 0.00042 -0.00527 -0.00485 2.09762 A52 2.08272 -0.00010 -0.00180 0.00674 0.00494 2.08766 A53 1.85905 -0.00005 -0.00010 0.00002 -0.00009 1.85895 D1 0.02900 0.00036 0.00099 0.00462 0.00561 0.03462 D2 2.10729 -0.00022 -0.00352 0.00519 0.00165 2.10894 D3 -2.03596 -0.00026 -0.00385 0.00520 0.00137 -2.03460 D4 -0.02748 -0.00039 -0.00149 -0.00465 -0.00614 -0.03362 D5 -2.10902 0.00027 0.00352 -0.00551 -0.00198 -2.11101 D6 2.04092 0.00026 0.00330 -0.00493 -0.00164 2.03929 D7 -0.01977 -0.00019 -0.00012 -0.00288 -0.00300 -0.02278 D8 3.12588 -0.00014 -0.00286 -0.00019 -0.00305 3.12283 D9 -3.13282 0.00004 -0.00024 0.00125 0.00101 -3.13181 D10 0.00270 -0.00005 -0.00085 -0.00003 -0.00088 0.00183 D11 0.00504 -0.00001 0.00228 -0.00122 0.00106 0.00609 D12 3.14056 -0.00010 0.00167 -0.00250 -0.00083 3.13973 D13 3.13536 0.00004 0.00453 -0.00287 0.00166 3.13702 D14 -0.00308 -0.00012 -0.00036 -0.00247 -0.00283 -0.00591 D15 -0.00173 0.00010 0.00149 0.00012 0.00161 -0.00012 D16 -3.14017 -0.00006 -0.00339 0.00051 -0.00288 3.14014 D17 -0.00277 -0.00004 -0.00266 0.00138 -0.00128 -0.00405 D18 3.12942 0.00005 0.00218 -0.00252 -0.00035 3.12907 D19 -3.13705 0.00007 -0.00192 0.00293 0.00100 -3.13605 D20 -0.00486 0.00016 0.00291 -0.00098 0.00193 -0.00293 D21 0.01555 0.00028 0.00144 0.00292 0.00436 0.01991 D22 -3.13265 0.00017 0.00077 0.00152 0.00230 -3.13035 D23 -0.00260 0.00000 -0.00070 -0.00050 -0.00120 -0.00380 D24 3.11572 0.00019 0.01262 -0.01279 -0.00019 3.11553 D25 -3.13477 -0.00009 -0.00554 0.00341 -0.00212 -3.13690 D26 -0.01645 0.00009 0.00777 -0.00888 -0.00112 -0.01757 D27 0.00576 0.00009 0.00438 -0.00055 0.00383 0.00960 D28 -3.12266 0.00002 0.01009 -0.00338 0.00671 -3.11595 D29 -3.11267 -0.00008 -0.00885 0.01174 0.00287 -3.10980 D30 0.04209 -0.00015 -0.00314 0.00890 0.00575 0.04784 D31 -0.00351 -0.00014 -0.00469 0.00074 -0.00395 -0.00746 D32 3.13491 0.00002 0.00022 0.00034 0.00056 3.13547 D33 3.12630 -0.00004 -0.00978 0.00330 -0.00648 3.11982 D34 -0.01847 0.00012 -0.00487 0.00291 -0.00197 -0.02044 D35 0.08365 0.00034 -0.00398 0.02203 0.01805 0.10170 D36 -3.09072 -0.00003 -0.00891 0.00914 0.00023 -3.09049 D37 -3.04527 0.00026 0.00151 0.01929 0.02081 -3.02446 D38 0.06354 -0.00010 -0.00342 0.00640 0.00299 0.06653 D39 -0.06633 -0.00003 0.00179 -0.02175 -0.01995 -0.08628 D40 3.10567 -0.00018 -0.00972 -0.01191 -0.02164 3.08403 D41 3.10833 0.00034 0.00680 -0.00875 -0.00194 3.10638 D42 -0.00286 0.00020 -0.00471 0.00108 -0.00363 -0.00649 D43 2.90605 0.00070 0.01462 -0.07418 -0.05951 2.84653 D44 -0.22129 -0.00203 0.00321 -0.09579 -0.09260 -0.31389 D45 -0.26585 0.00085 0.02610 -0.08382 -0.05770 -0.32354 D46 2.89000 -0.00188 0.01469 -0.10543 -0.09078 2.79922 D47 2.73931 -0.00120 -0.00991 -0.04811 -0.05801 2.68130 D48 -0.43345 -0.00142 -0.01359 -0.05460 -0.06814 -0.50159 D49 -0.41571 0.00139 0.00086 -0.02770 -0.02689 -0.44260 D50 2.69471 0.00117 -0.00281 -0.03419 -0.03702 2.65769 D51 3.12767 -0.00011 -0.00231 -0.00230 -0.00467 3.12300 D52 -0.01365 -0.00012 -0.00180 -0.00358 -0.00544 -0.01909 D53 0.01624 0.00006 0.00102 0.00425 0.00529 0.02152 D54 -3.12509 0.00005 0.00153 0.00297 0.00452 -3.12056 D55 -3.10946 0.00016 0.00337 0.00417 0.00750 -3.10196 D56 0.00337 0.00004 0.00293 0.00076 0.00366 0.00703 D57 0.00048 -0.00005 -0.00035 -0.00237 -0.00272 -0.00224 D58 3.11331 -0.00018 -0.00079 -0.00579 -0.00656 3.10675 D59 -0.01977 0.00003 0.00084 -0.00340 -0.00258 -0.02235 D60 3.12616 -0.00001 0.00069 -0.00417 -0.00349 3.12267 D61 3.12155 0.00004 0.00031 -0.00209 -0.00180 3.11975 D62 -0.01571 0.00000 0.00016 -0.00285 -0.00271 -0.01841 D63 0.00656 -0.00015 -0.00344 0.00072 -0.00272 0.00384 D64 -3.13458 -0.00002 -0.00009 0.00087 0.00078 -3.13381 D65 -3.13938 -0.00011 -0.00328 0.00149 -0.00181 -3.14118 D66 0.00266 0.00002 0.00007 0.00163 0.00169 0.00435 D67 0.01010 0.00016 0.00411 0.00117 0.00529 0.01539 D68 -3.12917 0.00011 0.00025 0.00363 0.00388 -3.12529 D69 -3.13194 0.00003 0.00077 0.00102 0.00179 -3.13015 D70 0.01197 -0.00002 -0.00309 0.00348 0.00038 0.01236 D71 -0.01358 -0.00006 -0.00224 -0.00031 -0.00256 -0.01614 D72 -3.12674 0.00006 -0.00184 0.00326 0.00142 -3.12532 D73 3.12570 -0.00001 0.00161 -0.00276 -0.00116 3.12454 D74 0.01255 0.00011 0.00202 0.00081 0.00282 0.01536 Item Value Threshold Converged? Maximum Force 0.004852 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.385145 0.001800 NO RMS Displacement 0.094187 0.001200 NO Predicted change in Energy=-2.667852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014877 0.388492 0.143723 2 8 0 0.016042 0.036114 1.523013 3 6 0 1.336282 -0.027217 1.874810 4 6 0 2.125390 0.241378 0.767750 5 6 0 3.496449 0.232000 0.840209 6 6 0 4.072721 -0.055026 2.079177 7 6 0 3.293095 -0.319551 3.209815 8 6 0 1.880477 -0.307837 3.095000 9 1 0 1.247353 -0.513740 3.948284 10 6 0 3.797188 -0.600015 4.553986 11 6 0 4.997809 -0.608875 5.168499 12 6 0 6.365837 -0.407681 4.651700 13 6 0 7.422348 -0.100061 5.673841 14 6 0 8.741453 -0.443354 5.378851 15 6 0 9.754435 -0.160241 6.279840 16 6 0 9.461027 0.493009 7.472853 17 6 0 8.152697 0.857080 7.762577 18 6 0 7.133612 0.552901 6.869704 19 1 0 6.116614 0.853403 7.094909 20 1 0 7.924408 1.378980 8.683587 21 1 0 10.253691 0.721172 8.174621 22 1 0 10.774517 -0.444950 6.053131 23 1 0 8.950203 -0.932913 4.435690 24 8 0 6.684269 -0.492531 3.481619 25 1 0 4.961344 -0.824981 6.230241 26 1 0 2.980521 -0.821473 5.238440 27 1 0 5.145963 -0.094289 2.164799 28 1 0 4.104704 0.431419 -0.031105 29 8 0 1.333906 0.483936 -0.312309 30 1 0 -0.532032 -0.388618 -0.420466 31 1 0 -0.501026 1.358772 0.027380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423927 0.000000 3 C 2.234974 1.367774 0.000000 4 C 2.234232 2.249867 1.385791 0.000000 5 C 3.583155 3.552158 2.409132 1.373005 0.000000 6 C 4.544353 4.095640 2.744200 2.366389 1.396250 7 C 4.565624 3.702819 2.386799 2.764391 2.441433 8 C 3.575930 2.462836 1.365195 2.403687 2.826106 9 H 4.108763 2.774960 2.131644 3.384812 3.908286 10 C 5.912648 4.887588 3.682681 4.223557 3.817700 11 C 7.167296 6.206737 4.959183 5.323562 4.657816 12 C 7.852978 7.092639 5.757803 5.786859 4.813527 13 C 9.280798 8.491247 7.174827 7.228007 6.235940 14 C 10.235812 9.551448 8.202928 8.093418 6.968891 15 C 11.549567 10.839845 9.501962 9.420550 8.300953 16 C 11.979976 11.172156 9.880293 9.941494 8.923916 17 C 11.179256 10.286461 9.050486 9.253925 8.366035 18 C 9.816657 8.917061 7.674278 7.900202 7.048883 19 H 9.280642 8.302467 7.132776 7.505824 6.809749 20 H 11.702247 10.752644 9.578112 9.878422 9.079700 21 H 13.040303 12.227945 10.943852 11.007326 9.984649 22 H 12.329913 11.683243 10.330205 10.159414 8.977922 23 H 10.026951 9.446794 8.083946 7.836505 6.635355 24 O 7.536332 6.969996 5.603509 5.356033 4.202878 25 H 7.954935 6.881532 5.722523 6.246484 5.684678 26 H 6.032625 4.829905 3.827319 4.674182 4.551970 27 H 5.563461 5.171555 3.821291 3.344889 2.140538 28 H 4.123513 4.391891 3.392200 2.142888 1.081170 29 O 1.426987 2.303414 2.246057 1.360811 2.463405 30 H 1.090715 2.063467 2.981527 2.978362 4.266513 31 H 1.091476 2.062451 2.951214 2.948690 4.232034 6 7 8 9 10 6 C 0.000000 7 C 1.398618 0.000000 8 C 2.429350 1.417324 0.000000 9 H 3.418579 2.183599 1.082283 0.000000 10 C 2.549041 1.462726 2.426477 2.622208 0.000000 11 C 3.272071 2.612701 3.756033 3.945111 1.348776 12 C 3.464191 3.395371 4.748867 5.167680 2.577692 13 C 4.913618 4.813557 6.116038 6.424892 3.826985 14 C 5.730245 5.865548 7.232381 7.629745 5.015048 15 C 7.066719 7.155373 8.494952 8.827885 6.217778 16 C 7.643685 7.541693 8.790431 8.994474 6.464793 17 C 7.055436 6.762236 7.904685 8.006981 5.602556 18 C 5.717323 5.376387 6.525694 6.657361 4.221787 19 H 5.491840 4.943889 5.940758 5.956512 3.734762 20 H 7.778823 7.368599 8.402782 8.401698 6.164735 21 H 8.715579 8.612915 9.847442 10.025021 7.519373 22 H 7.801181 8.004489 9.374075 9.757149 7.138249 23 H 5.487592 5.820812 7.222824 7.729629 5.165111 24 O 2.996404 3.406444 4.822862 5.456948 3.081681 25 H 4.314373 3.487332 4.425936 4.370117 2.053216 26 H 3.429473 2.113042 2.463383 2.182447 1.088332 27 H 1.077368 2.139141 3.402099 4.307658 2.789833 28 H 2.165859 3.424358 3.907201 4.989321 4.709723 29 O 3.675703 4.109667 3.540536 4.376700 5.560893 30 H 5.250071 5.274022 4.264414 4.718882 6.597879 31 H 5.208441 5.228768 4.226043 4.683655 6.542297 11 12 13 14 15 11 C 0.000000 12 C 1.476164 0.000000 13 C 2.528369 1.501871 0.000000 14 C 3.753200 2.484668 1.394599 0.000000 15 C 4.905287 3.767581 2.410288 1.384943 0.000000 16 C 5.142422 4.283731 2.782874 2.404039 1.391440 17 C 4.339537 3.803951 2.410881 2.778473 2.408115 18 C 2.967402 2.536087 1.392773 2.408385 2.779429 19 H 2.664777 2.760745 2.152549 3.393554 3.863360 20 H 4.987223 4.677329 3.390899 3.861313 3.390605 21 H 6.199201 5.366628 3.865854 3.385161 2.148568 22 H 5.846349 4.626214 3.391142 2.141962 1.083061 23 H 4.032793 2.646030 2.135650 1.082958 2.155157 24 O 2.388147 1.215602 2.346195 2.798913 4.167299 25 H 1.084125 2.153725 2.625192 3.893550 4.839221 26 H 2.029665 3.460614 4.521044 5.775035 6.885322 27 H 3.051059 2.787648 4.182742 4.835237 6.178666 28 H 5.377335 5.267397 6.620849 7.178600 8.491028 29 O 6.682640 7.124373 8.558281 9.387274 10.713389 30 H 7.865379 8.561999 10.024770 10.937669 12.278341 31 H 7.780741 8.465134 9.838220 10.830943 12.106822 16 17 18 19 20 16 C 0.000000 17 C 1.388602 0.000000 18 C 2.405044 1.388626 0.000000 19 H 3.384940 2.142761 1.084114 0.000000 20 H 2.147561 1.082937 2.144279 2.463381 0.000000 21 H 1.082984 2.145327 3.386151 4.277694 2.473321 22 H 2.149566 3.389901 3.862471 4.946420 4.285923 23 H 3.393900 3.861123 3.381135 4.276867 4.943858 24 O 4.961010 4.722746 3.574068 3.897388 5.665771 25 H 4.850601 3.919454 2.650702 2.213430 4.433520 26 H 6.979786 5.995015 4.668842 4.010831 6.415064 27 H 6.865867 6.425003 5.148372 5.113341 7.237739 28 H 9.219728 8.792549 7.537255 7.416598 9.562106 29 O 11.254285 10.575392 9.231612 8.824833 11.187580 30 H 12.764912 11.997436 10.620506 10.110785 12.550680 31 H 12.467041 11.617740 10.283702 9.695283 12.079663 21 22 23 24 25 21 H 0.000000 22 H 2.476251 0.000000 23 H 4.291234 2.486432 0.000000 24 O 6.019811 4.831673 2.497728 0.000000 25 H 5.846379 5.828273 4.375278 3.260968 0.000000 26 H 7.993742 7.845499 6.024444 4.112465 2.215252 27 H 7.929175 6.850014 4.509154 2.063733 4.134708 28 H 10.258068 9.070411 6.729972 4.455005 6.443355 29 O 12.314497 11.423956 9.086194 6.631271 7.594506 30 H 13.836148 13.028763 10.667300 8.204393 8.637100 31 H 13.507332 12.911272 10.677581 8.184592 8.548786 26 27 28 29 30 26 H 0.000000 27 H 3.829517 0.000000 28 H 5.531874 2.486481 0.000000 29 O 5.935170 4.582815 2.785526 0.000000 30 H 6.674475 6.245787 4.724763 2.062710 0.000000 31 H 6.635495 6.210349 4.698526 2.060995 1.804134 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.871477 -0.069262 0.367569 2 8 0 -5.006515 -1.135339 -0.010437 3 6 0 -3.744365 -0.610117 -0.054306 4 6 0 -3.792521 0.740768 0.250995 5 6 0 -2.660168 1.517072 0.267407 6 6 0 -1.447969 0.892112 -0.031781 7 6 0 -1.377962 -0.471828 -0.333276 8 6 0 -2.569074 -1.239852 -0.347366 9 1 0 -2.551731 -2.296241 -0.582054 10 6 0 -0.159087 -1.224327 -0.629344 11 6 0 1.167696 -0.981777 -0.626158 12 6 0 1.938354 0.254527 -0.388045 13 6 0 3.397403 0.077392 -0.079149 14 6 0 4.266382 1.122775 -0.390528 15 6 0 5.617289 1.015979 -0.104676 16 6 0 6.107395 -0.126850 0.519699 17 6 0 5.243680 -1.162070 0.852164 18 6 0 3.892952 -1.064849 0.544976 19 1 0 3.221490 -1.870024 0.820903 20 1 0 5.620560 -2.045895 1.351730 21 1 0 7.162476 -0.208013 0.750066 22 1 0 6.290218 1.823791 -0.364725 23 1 0 3.860386 2.011419 -0.857730 24 8 0 1.479728 1.378893 -0.444179 25 1 0 1.785461 -1.840556 -0.863207 26 1 0 -0.390056 -2.257911 -0.879991 27 1 0 -0.543870 1.477725 -0.051396 28 1 0 -2.708191 2.572824 0.495465 29 8 0 -5.078698 1.110004 0.498427 30 1 0 -6.621945 0.085178 -0.408708 31 1 0 -6.332091 -0.298923 1.330071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5986882 0.1304976 0.1236024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1244.5390555729 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.03D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 6.65D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006693 0.000669 0.001149 Ang= -0.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465483715 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095396 0.000387115 0.000027262 2 8 -0.000002393 -0.000263275 -0.000026247 3 6 0.000055666 0.000331365 -0.000429431 4 6 -0.000236982 0.000055186 0.000329578 5 6 0.000315555 -0.000070212 0.000124963 6 6 -0.000038806 -0.000809123 0.000966223 7 6 -0.000209662 0.000551972 -0.000574722 8 6 0.000461172 -0.000219842 0.000046421 9 1 -0.000014590 0.000099993 0.000048898 10 6 0.000811202 -0.000048270 0.001506721 11 6 -0.002150837 -0.001618025 -0.001094948 12 6 0.001103083 0.003850231 -0.000968721 13 6 0.000853355 -0.000538872 -0.000122652 14 6 -0.000620728 0.000223989 0.000115519 15 6 -0.000085308 0.000250393 0.000433628 16 6 -0.000174657 -0.000209925 -0.000302615 17 6 0.000251936 -0.000009191 -0.000192933 18 6 -0.000136897 -0.000008883 0.000331556 19 1 0.000598476 -0.000421617 -0.000075961 20 1 0.000160596 -0.000127472 -0.000127980 21 1 0.000004116 -0.000042446 0.000007364 22 1 -0.000184207 0.000231224 0.000100462 23 1 -0.000140504 0.000107117 0.000094628 24 8 -0.001777596 -0.001649649 0.000295129 25 1 0.000221470 -0.000095994 -0.000451531 26 1 0.000052411 0.000185094 -0.000164937 27 1 0.000854838 0.000123350 0.000185310 28 1 0.000044460 0.000045245 -0.000006163 29 8 -0.000093325 -0.000355999 -0.000224926 30 1 0.000134439 0.000027059 0.000225014 31 1 -0.000151681 0.000019460 -0.000074910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850231 RMS 0.000671636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005608456 RMS 0.000898996 Search for a local minimum. Step number 6 out of a maximum of 170 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 3 4 5 6 DE= -1.45D-04 DEPred=-2.67D-04 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.7021D+00 5.7340D-01 Trust test= 5.44D-01 RLast= 1.91D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00767 0.01264 0.01501 0.01671 Eigenvalues --- 0.01724 0.01962 0.01990 0.02042 0.02122 Eigenvalues --- 0.02142 0.02187 0.02203 0.02203 0.02211 Eigenvalues --- 0.02222 0.02223 0.02239 0.02244 0.02254 Eigenvalues --- 0.02279 0.02336 0.02353 0.02401 0.02594 Eigenvalues --- 0.04973 0.07891 0.10035 0.11756 0.12017 Eigenvalues --- 0.15764 0.15947 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16031 0.16156 Eigenvalues --- 0.21689 0.22002 0.22066 0.22458 0.23466 Eigenvalues --- 0.23582 0.23818 0.24354 0.24631 0.24812 Eigenvalues --- 0.24960 0.25047 0.25624 0.31273 0.33201 Eigenvalues --- 0.34614 0.34696 0.34891 0.35485 0.35507 Eigenvalues --- 0.35620 0.35639 0.35643 0.35716 0.35851 Eigenvalues --- 0.36040 0.36395 0.37099 0.37687 0.40405 Eigenvalues --- 0.40980 0.42301 0.42377 0.42849 0.45325 Eigenvalues --- 0.46064 0.46240 0.47329 0.48051 0.48806 Eigenvalues --- 0.49099 0.49323 0.50865 0.51773 0.51963 Eigenvalues --- 0.76067 0.97225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.70704931D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67650 0.32350 Iteration 1 RMS(Cart)= 0.02828934 RMS(Int)= 0.00015152 Iteration 2 RMS(Cart)= 0.00030946 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69083 -0.00002 0.00003 -0.00011 -0.00008 2.69076 R2 2.69661 -0.00003 0.00005 -0.00011 -0.00006 2.69655 R3 2.06115 -0.00020 0.00020 -0.00015 0.00006 2.06121 R4 2.06259 0.00009 -0.00005 0.00050 0.00045 2.06304 R5 2.58472 -0.00007 0.00000 0.00001 0.00001 2.58473 R6 2.61877 -0.00004 0.00021 -0.00025 -0.00004 2.61873 R7 2.57985 0.00030 -0.00006 0.00049 0.00043 2.58028 R8 2.59460 0.00029 0.00003 0.00012 0.00016 2.59476 R9 2.57156 0.00013 -0.00009 0.00026 0.00016 2.57172 R10 2.63853 -0.00025 -0.00004 -0.00008 -0.00012 2.63841 R11 2.04312 0.00004 0.00004 0.00003 0.00007 2.04318 R12 2.64301 -0.00076 0.00008 -0.00057 -0.00049 2.64251 R13 2.03593 0.00086 0.00027 0.00055 0.00082 2.03675 R14 2.67835 -0.00057 0.00014 -0.00084 -0.00070 2.67766 R15 2.76415 -0.00096 -0.00041 0.00027 -0.00014 2.76401 R16 2.04522 0.00002 0.00002 0.00009 0.00011 2.04533 R17 2.54882 -0.00276 -0.00012 -0.00197 -0.00208 2.54673 R18 2.05665 -0.00018 0.00017 0.00031 0.00048 2.05713 R19 2.78954 0.00016 -0.00099 0.00335 0.00236 2.79191 R20 2.04870 -0.00043 0.00007 0.00038 0.00045 2.04915 R21 2.83813 0.00045 0.00055 0.00087 0.00142 2.83954 R22 2.29715 -0.00064 0.00035 -0.00055 -0.00020 2.29695 R23 2.63541 -0.00082 0.00084 -0.00131 -0.00048 2.63493 R24 2.63196 -0.00007 0.00034 0.00085 0.00120 2.63316 R25 2.61716 0.00006 -0.00013 0.00022 0.00008 2.61724 R26 2.04649 -0.00016 0.00012 0.00023 0.00034 2.04684 R27 2.62944 -0.00073 0.00044 -0.00056 -0.00012 2.62932 R28 2.04669 -0.00026 0.00022 -0.00008 0.00015 2.04684 R29 2.62408 -0.00058 0.00037 -0.00038 -0.00001 2.62407 R30 2.04654 0.00000 0.00001 0.00005 0.00006 2.04660 R31 2.62412 -0.00011 0.00004 -0.00016 -0.00011 2.62401 R32 2.04646 -0.00020 0.00020 0.00023 0.00042 2.04688 R33 2.04868 -0.00069 0.00023 -0.00049 -0.00026 2.04841 A1 1.88135 0.00006 0.00006 0.00015 0.00021 1.88156 A2 1.91243 -0.00023 0.00078 -0.00154 -0.00077 1.91167 A3 1.91019 0.00012 -0.00090 0.00110 0.00020 1.91039 A4 1.90764 -0.00007 0.00067 -0.00086 -0.00019 1.90744 A5 1.90442 0.00013 -0.00076 0.00122 0.00046 1.90488 A6 1.94662 0.00000 0.00014 -0.00004 0.00010 1.94672 A7 1.85622 -0.00002 -0.00001 -0.00019 -0.00019 1.85602 A8 1.91261 0.00005 0.00000 0.00012 0.00012 1.91272 A9 2.24487 -0.00002 0.00001 -0.00027 -0.00026 2.24460 A10 2.12571 -0.00003 -0.00001 0.00015 0.00014 2.12584 A11 2.12367 0.00005 0.00018 -0.00012 0.00006 2.12374 A12 1.91495 -0.00002 -0.00001 -0.00003 -0.00003 1.91492 A13 2.24453 -0.00003 -0.00017 0.00013 -0.00004 2.24449 A14 2.04922 -0.00017 -0.00013 -0.00004 -0.00017 2.04905 A15 2.11531 0.00012 0.00004 0.00018 0.00021 2.11552 A16 2.11863 0.00005 0.00009 -0.00014 -0.00005 2.11858 A17 2.12486 -0.00015 -0.00007 -0.00020 -0.00026 2.12460 A18 2.08192 0.00016 0.00053 -0.00084 -0.00031 2.08161 A19 2.07619 0.00000 -0.00047 0.00100 0.00054 2.07673 A20 2.08119 0.00080 0.00026 0.00070 0.00095 2.08215 A21 2.19819 -0.00322 -0.00106 -0.00307 -0.00414 2.19405 A22 2.00370 0.00243 0.00081 0.00244 0.00325 2.00695 A23 2.06167 -0.00050 -0.00022 -0.00049 -0.00071 2.06096 A24 2.10666 0.00025 0.00005 0.00037 0.00042 2.10708 A25 2.11485 0.00025 0.00017 0.00012 0.00029 2.11514 A26 2.38432 -0.00561 -0.00157 -0.00738 -0.00894 2.37538 A27 1.93729 0.00270 0.00114 0.00310 0.00426 1.94155 A28 1.96069 0.00290 0.00059 0.00419 0.00480 1.96549 A29 2.29768 -0.00442 -0.00309 -0.00295 -0.00604 2.29164 A30 2.00156 0.00240 -0.00019 0.00348 0.00329 2.00486 A31 1.98363 0.00203 0.00326 -0.00055 0.00271 1.98634 A32 2.02816 0.00203 0.00119 0.00360 0.00476 2.03291 A33 2.17759 -0.00326 -0.00123 -0.00482 -0.00608 2.17151 A34 2.07729 0.00121 0.00006 0.00064 0.00065 2.07794 A35 2.06123 -0.00027 -0.00129 0.00027 -0.00102 2.06021 A36 2.13477 0.00056 0.00171 -0.00007 0.00164 2.13641 A37 2.08646 -0.00029 -0.00032 -0.00030 -0.00062 2.08584 A38 2.09891 0.00014 0.00033 0.00001 0.00034 2.09925 A39 2.06897 -0.00019 0.00003 -0.00064 -0.00061 2.06836 A40 2.11531 0.00005 -0.00036 0.00063 0.00027 2.11558 A41 2.09385 0.00013 -0.00020 0.00035 0.00015 2.09400 A42 2.09322 0.00007 -0.00021 0.00024 0.00004 2.09325 A43 2.09612 -0.00020 0.00040 -0.00059 -0.00019 2.09593 A44 2.09515 -0.00012 0.00004 -0.00011 -0.00007 2.09509 A45 2.09458 0.00005 0.00001 -0.00010 -0.00009 2.09448 A46 2.09345 0.00007 -0.00005 0.00021 0.00016 2.09361 A47 2.09424 0.00004 0.00011 -0.00019 -0.00007 2.09417 A48 2.09719 -0.00014 0.00050 -0.00100 -0.00050 2.09669 A49 2.09175 0.00010 -0.00061 0.00119 0.00058 2.09233 A50 2.09745 0.00010 0.00006 0.00021 0.00027 2.09772 A51 2.09762 -0.00010 0.00157 -0.00147 0.00010 2.09772 A52 2.08766 0.00000 -0.00160 0.00123 -0.00037 2.08730 A53 1.85895 -0.00007 0.00003 -0.00021 -0.00018 1.85877 D1 0.03462 0.00014 -0.00182 0.00351 0.00169 0.03631 D2 2.10894 -0.00004 -0.00053 0.00169 0.00116 2.11010 D3 -2.03460 -0.00011 -0.00044 0.00135 0.00091 -2.03369 D4 -0.03362 -0.00017 0.00199 -0.00414 -0.00215 -0.03577 D5 -2.11101 0.00011 0.00064 -0.00189 -0.00124 -2.11225 D6 2.03929 0.00008 0.00053 -0.00206 -0.00153 2.03775 D7 -0.02278 -0.00006 0.00097 -0.00158 -0.00061 -0.02338 D8 3.12283 0.00001 0.00099 0.00044 0.00143 3.12426 D9 -3.13181 0.00001 -0.00033 0.00054 0.00022 -3.13159 D10 0.00183 -0.00005 0.00028 -0.00105 -0.00076 0.00106 D11 0.00609 -0.00005 -0.00034 -0.00131 -0.00166 0.00444 D12 3.13973 -0.00011 0.00027 -0.00290 -0.00263 3.13709 D13 3.13702 -0.00001 -0.00054 -0.00053 -0.00106 3.13595 D14 -0.00591 -0.00007 0.00092 -0.00251 -0.00159 -0.00750 D15 -0.00012 0.00006 -0.00052 0.00171 0.00119 0.00107 D16 3.14014 0.00001 0.00093 -0.00027 0.00066 3.14080 D17 -0.00405 0.00002 0.00041 0.00061 0.00102 -0.00302 D18 3.12907 0.00002 0.00011 0.00001 0.00012 3.12919 D19 -3.13605 0.00009 -0.00032 0.00253 0.00220 -3.13385 D20 -0.00293 0.00009 -0.00062 0.00192 0.00130 -0.00163 D21 0.01991 0.00013 -0.00141 0.00320 0.00179 0.02170 D22 -3.13035 0.00007 -0.00074 0.00147 0.00073 -3.12962 D23 -0.00380 0.00000 0.00039 -0.00041 -0.00003 -0.00382 D24 3.11553 0.00004 0.00006 -0.00210 -0.00203 3.11350 D25 -3.13690 0.00000 0.00069 0.00019 0.00087 -3.13602 D26 -0.01757 0.00004 0.00036 -0.00149 -0.00113 -0.01870 D27 0.00960 0.00002 -0.00124 0.00087 -0.00037 0.00922 D28 -3.11595 -0.00016 -0.00217 -0.00482 -0.00698 -3.12293 D29 -3.10980 -0.00003 -0.00093 0.00256 0.00163 -3.10817 D30 0.04784 -0.00021 -0.00186 -0.00312 -0.00497 0.04287 D31 -0.00746 -0.00005 0.00128 -0.00148 -0.00020 -0.00766 D32 3.13547 0.00001 -0.00018 0.00051 0.00033 3.13580 D33 3.11982 0.00006 0.00210 0.00354 0.00565 3.12547 D34 -0.02044 0.00012 0.00064 0.00554 0.00618 -0.01425 D35 0.10170 0.00025 -0.00584 0.01597 0.01013 0.11184 D36 -3.09049 0.00039 -0.00007 0.01400 0.01392 -3.07657 D37 -3.02446 0.00009 -0.00673 0.01052 0.00379 -3.02067 D38 0.06653 0.00023 -0.00097 0.00854 0.00758 0.07411 D39 -0.08628 0.00072 0.00645 0.00223 0.00869 -0.07759 D40 3.08403 0.00052 0.00700 0.00337 0.01038 3.09440 D41 3.10638 0.00059 0.00063 0.00425 0.00488 3.11126 D42 -0.00649 0.00039 0.00117 0.00539 0.00657 0.00008 D43 2.84653 0.00050 0.01925 -0.01939 -0.00017 2.84636 D44 -0.31389 -0.00042 0.02996 -0.05563 -0.02564 -0.33953 D45 -0.32354 0.00071 0.01867 -0.02047 -0.00184 -0.32538 D46 2.79922 -0.00022 0.02937 -0.05671 -0.02731 2.77191 D47 2.68130 0.00004 0.01877 -0.00812 0.01061 2.69192 D48 -0.50159 0.00009 0.02204 -0.01120 0.01081 -0.49078 D49 -0.44260 0.00096 0.00870 0.02600 0.03473 -0.40787 D50 2.65769 0.00101 0.01198 0.02291 0.03492 2.69262 D51 3.12300 -0.00001 0.00151 -0.00041 0.00111 3.12411 D52 -0.01909 0.00007 0.00176 -0.00061 0.00116 -0.01793 D53 0.02152 -0.00008 -0.00171 0.00258 0.00087 0.02239 D54 -3.12056 0.00000 -0.00146 0.00238 0.00091 -3.11965 D55 -3.10196 -0.00002 -0.00243 0.00016 -0.00225 -3.10422 D56 0.00703 0.00010 -0.00118 -0.00082 -0.00200 0.00503 D57 -0.00224 0.00003 0.00088 -0.00295 -0.00207 -0.00431 D58 3.10675 0.00015 0.00212 -0.00393 -0.00181 3.10494 D59 -0.02235 0.00009 0.00083 -0.00022 0.00062 -0.02172 D60 3.12267 0.00009 0.00113 -0.00079 0.00033 3.12301 D61 3.11975 0.00000 0.00058 -0.00001 0.00057 3.12033 D62 -0.01841 0.00001 0.00088 -0.00059 0.00029 -0.01813 D63 0.00384 -0.00005 0.00088 -0.00182 -0.00093 0.00290 D64 -3.13381 -0.00005 -0.00025 -0.00087 -0.00112 -3.13493 D65 -3.14118 -0.00006 0.00058 -0.00123 -0.00065 3.14136 D66 0.00435 -0.00006 -0.00055 -0.00029 -0.00083 0.00352 D67 0.01539 0.00000 -0.00171 0.00144 -0.00027 0.01512 D68 -3.12529 -0.00004 -0.00126 0.00146 0.00020 -3.12509 D69 -3.13015 0.00000 -0.00058 0.00050 -0.00008 -3.13023 D70 0.01236 -0.00004 -0.00012 0.00051 0.00038 0.01274 D71 -0.01614 0.00001 0.00083 0.00095 0.00178 -0.01437 D72 -3.12532 -0.00011 -0.00046 0.00197 0.00151 -3.12381 D73 3.12454 0.00005 0.00037 0.00093 0.00131 3.12585 D74 0.01536 -0.00007 -0.00091 0.00195 0.00104 0.01641 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.107747 0.001800 NO RMS Displacement 0.028255 0.001200 NO Predicted change in Energy=-1.481411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009595 0.392282 0.126612 2 8 0 0.024468 0.049008 1.508421 3 6 0 1.340775 -0.020509 1.873561 4 6 0 2.142519 0.234710 0.772457 5 6 0 3.512793 0.216501 0.858403 6 6 0 4.074736 -0.066774 2.104723 7 6 0 3.281981 -0.318880 3.228727 8 6 0 1.870962 -0.297994 3.100871 9 1 0 1.228315 -0.494041 3.949420 10 6 0 3.776222 -0.602061 4.575902 11 6 0 4.976956 -0.611166 5.187766 12 6 0 6.341146 -0.399339 4.661583 13 6 0 7.409316 -0.093267 5.673119 14 6 0 8.727195 -0.417445 5.353269 15 6 0 9.750960 -0.136780 6.242831 16 6 0 9.469220 0.494610 7.450264 17 6 0 8.161809 0.840375 7.765419 18 6 0 7.132537 0.539771 6.883175 19 1 0 6.116499 0.827380 7.128017 20 1 0 7.942775 1.345663 8.698129 21 1 0 10.270241 0.719861 8.143482 22 1 0 10.770518 -0.406632 5.996114 23 1 0 8.926288 -0.890568 4.399483 24 8 0 6.649082 -0.500644 3.490113 25 1 0 4.946868 -0.837078 6.247910 26 1 0 2.957509 -0.826767 5.257252 27 1 0 5.147198 -0.114621 2.200577 28 1 0 4.131074 0.405582 -0.008189 29 8 0 1.363275 0.473683 -0.317366 30 1 0 -0.508210 -0.385088 -0.436680 31 1 0 -0.468205 1.365530 -0.001194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423886 0.000000 3 C 2.234786 1.367780 0.000000 4 C 2.234124 2.249948 1.385771 0.000000 5 C 3.583129 3.552321 2.409229 1.373088 0.000000 6 C 4.544120 4.095564 2.744106 2.366281 1.396186 7 C 4.564798 3.702187 2.386165 2.763712 2.440972 8 C 3.575945 2.462894 1.365425 2.403962 2.826478 9 H 4.109100 2.775361 2.132151 3.385254 3.908720 10 C 5.913746 4.889683 3.684055 4.223195 3.815657 11 C 7.162183 6.204881 4.955264 5.314555 4.644587 12 C 7.828229 7.074169 5.737621 5.758107 4.779437 13 C 9.260420 8.479442 7.160247 7.201612 6.201640 14 C 10.196575 9.525644 8.174664 8.047801 6.913443 15 C 11.514436 10.819140 9.478146 9.378239 8.248127 16 C 11.963731 11.167247 9.870998 9.916714 8.888701 17 C 11.180821 10.295271 9.054370 9.246632 8.349217 18 C 9.818819 8.924880 7.678194 7.895203 7.035974 19 H 9.300713 8.324577 7.150928 7.519104 6.816195 20 H 11.718156 10.773709 9.593100 9.884001 9.075299 21 H 13.025298 12.224972 10.935969 10.983044 9.949314 22 H 12.283599 11.654381 10.298767 10.106448 8.913975 23 H 9.970484 9.406564 8.042220 7.774387 6.562833 24 O 7.496216 6.936479 5.569731 5.313710 4.156502 25 H 7.959791 6.890423 5.727619 6.244493 5.675683 26 H 6.041502 4.839778 3.835785 4.680207 4.554846 27 H 5.563564 5.171868 3.821604 3.345094 2.140643 28 H 4.123705 4.392205 3.392390 2.143118 1.081206 29 O 1.426953 2.303530 2.246084 1.360897 2.463535 30 H 1.090745 2.062911 2.981422 2.978678 4.267038 31 H 1.091713 2.062739 2.950968 2.948417 4.231727 6 7 8 9 10 6 C 0.000000 7 C 1.398358 0.000000 8 C 2.429484 1.416954 0.000000 9 H 3.418709 2.183489 1.082342 0.000000 10 C 2.546050 1.462651 2.428620 2.626020 0.000000 11 C 3.258147 2.606953 3.755051 3.949624 1.347673 12 C 3.432893 3.379059 4.735889 5.163060 2.574349 13 C 4.884013 4.802171 6.109971 6.429349 3.829115 14 C 5.685191 5.845832 7.217721 7.629538 5.015029 15 C 7.024839 7.139024 8.484826 8.833054 6.220339 16 C 7.615145 7.534260 8.790846 9.008100 6.471079 17 C 7.040637 6.762999 7.913827 8.025948 5.611328 18 C 5.705406 5.377644 6.533900 6.673494 4.229910 19 H 5.495616 4.955085 5.958940 5.978627 3.746130 20 H 7.773655 7.376182 8.420085 8.427261 6.176289 21 H 8.687330 8.606368 9.849459 10.040923 7.526445 22 H 7.751899 7.984004 9.359292 9.759623 7.139704 23 H 5.429744 5.792728 7.198275 7.721307 5.161157 24 O 2.955471 3.382120 4.798230 5.440195 3.072873 25 H 4.303485 3.486523 4.433471 4.385016 2.054569 26 H 3.429902 2.116163 2.471875 2.193455 1.088587 27 H 1.077800 2.139591 3.402628 4.308138 2.785560 28 H 2.165800 3.423950 3.907606 4.989789 4.706927 29 O 3.675680 4.109059 3.540844 4.377232 5.560901 30 H 5.250090 5.273058 4.264072 4.718608 6.597683 31 H 5.208136 5.228147 4.226324 4.684392 6.544951 11 12 13 14 15 11 C 0.000000 12 C 1.477415 0.000000 13 C 2.533804 1.502622 0.000000 14 C 3.758884 2.484348 1.394346 0.000000 15 C 4.912160 3.767772 2.410344 1.384986 0.000000 16 C 5.149959 4.284943 2.783352 2.404129 1.391376 17 C 4.346786 3.805982 2.411566 2.778532 2.408009 18 C 2.974155 2.538444 1.393406 2.408279 2.779190 19 H 2.670683 2.763803 2.153066 3.393384 3.862960 20 H 4.994788 4.680165 3.392017 3.861600 3.390525 21 H 6.206992 5.367869 3.866363 3.385225 2.148479 22 H 5.853258 4.626053 3.391195 2.142087 1.083139 23 H 4.036915 2.644421 2.135191 1.083140 2.155507 24 O 2.385424 1.215495 2.347217 2.792279 4.163111 25 H 1.084365 2.156864 2.635771 3.907345 4.854868 26 H 2.032112 3.462155 4.530955 5.784984 6.899161 27 H 3.032959 2.750114 4.144416 4.779911 6.126576 28 H 5.361646 5.228679 6.578221 7.109637 8.423332 29 O 6.673984 7.094456 8.530062 9.336890 10.665932 30 H 7.859551 8.538511 10.005100 10.900333 12.244512 31 H 7.777044 8.439402 9.817395 10.789098 12.069635 16 17 18 19 20 16 C 0.000000 17 C 1.388596 0.000000 18 C 2.404936 1.388566 0.000000 19 H 3.384570 2.142368 1.083974 0.000000 20 H 2.147438 1.083162 2.144762 2.463565 0.000000 21 H 1.083016 2.145447 3.386147 4.277417 2.473127 22 H 2.149458 3.389813 3.862313 4.946098 4.285738 23 H 3.394225 3.861362 3.381145 4.276817 4.944328 24 O 4.962510 4.729156 3.581768 3.909174 5.675026 25 H 4.865256 3.930970 2.660155 2.216540 4.443354 26 H 6.996980 6.012903 4.684220 4.026808 6.435213 27 H 6.827171 6.400575 5.128014 5.109460 7.222594 28 H 9.172364 8.767260 7.517825 7.419250 9.550539 29 O 11.226881 10.568157 9.226947 8.840361 11.195058 30 H 12.748603 11.997725 10.621519 10.128252 12.564210 31 H 12.451311 11.622099 10.288231 9.719752 12.100545 21 22 23 24 25 21 H 0.000000 22 H 2.475976 0.000000 23 H 4.291529 2.486888 0.000000 24 O 6.021318 4.824429 2.482873 0.000000 25 H 5.861361 5.844963 4.388089 3.258246 0.000000 26 H 8.012392 7.859106 6.030436 4.105710 2.222399 27 H 7.890504 6.790663 4.440586 2.016823 4.116185 28 H 10.209696 8.988525 6.640908 4.404513 6.430280 29 O 12.287416 11.363592 9.017151 6.586803 7.593621 30 H 13.820821 12.984260 10.613846 8.164551 8.639786 31 H 13.493215 12.861460 10.616611 8.144176 8.557207 26 27 28 29 30 26 H 0.000000 27 H 3.826899 0.000000 28 H 5.533608 2.486316 0.000000 29 O 5.942148 4.583035 2.785846 0.000000 30 H 6.680356 6.245952 4.725645 2.062566 0.000000 31 H 6.647777 6.210587 4.698395 2.061474 1.804414 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.861664 -0.041251 0.375966 2 8 0 -5.007421 -1.121093 0.013113 3 6 0 -3.740651 -0.608121 -0.041442 4 6 0 -3.775872 0.747924 0.241868 5 6 0 -2.636443 1.514128 0.243454 6 6 0 -1.430903 0.873474 -0.049068 7 6 0 -1.374619 -0.495328 -0.329457 8 6 0 -2.571896 -1.253146 -0.328390 9 1 0 -2.564425 -2.313264 -0.546464 10 6 0 -0.161383 -1.257187 -0.624376 11 6 0 1.163706 -1.011506 -0.623856 12 6 0 1.924846 0.231749 -0.383569 13 6 0 3.387025 0.073193 -0.075729 14 6 0 4.238876 1.135729 -0.375008 15 6 0 5.591654 1.047422 -0.091495 16 6 0 6.101103 -0.094871 0.518058 17 6 0 5.254623 -1.147759 0.839149 18 6 0 3.902000 -1.068195 0.535510 19 1 0 3.244058 -1.886765 0.803941 20 1 0 5.646991 -2.031365 1.327543 21 1 0 7.157829 -0.161862 0.745577 22 1 0 6.251187 1.869253 -0.342092 23 1 0 3.817748 2.023248 -0.831247 24 8 0 1.456265 1.350457 -0.463271 25 1 0 1.786045 -1.866012 -0.865434 26 1 0 -0.395283 -2.291253 -0.871399 27 1 0 -0.521596 1.451176 -0.081826 28 1 0 -2.674204 2.573874 0.454450 29 8 0 -5.058368 1.133111 0.484511 30 1 0 -6.612728 0.106522 -0.401073 31 1 0 -6.321837 -0.250886 1.343505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5945603 0.1311096 0.1240531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1245.5942768009 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.01D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 6.70D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004841 -0.000282 -0.000112 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465651373 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089581 0.000333918 -0.000054636 2 8 -0.000002939 -0.000201640 -0.000025686 3 6 0.000121713 0.000233433 -0.000202114 4 6 -0.000032259 0.000097446 0.000286920 5 6 -0.000042999 -0.000025561 0.000072604 6 6 0.000020172 -0.000578539 0.000179372 7 6 -0.000195528 0.000414887 -0.000310307 8 6 0.000316370 -0.000101100 0.000044925 9 1 0.000015367 0.000060120 0.000014826 10 6 0.000138031 -0.000007991 0.000804646 11 6 -0.000801345 -0.000731254 -0.000238242 12 6 0.001063796 0.000405134 0.000066858 13 6 -0.000023997 0.000644586 -0.000116401 14 6 -0.000344230 0.000014307 -0.000078674 15 6 -0.000053750 0.000183943 0.000434359 16 6 -0.000109623 -0.000270076 -0.000319372 17 6 0.000134753 0.000071827 -0.000054770 18 6 -0.000173725 -0.000162048 -0.000075612 19 1 0.000485928 -0.000424378 -0.000079466 20 1 0.000137459 -0.000213102 -0.000287163 21 1 -0.000010089 -0.000013368 -0.000013439 22 1 -0.000234260 0.000213554 0.000093994 23 1 -0.000116166 0.000121616 0.000273575 24 8 -0.000300675 -0.000495607 0.000652183 25 1 0.000264491 0.000361057 -0.000494442 26 1 0.000205042 0.000092605 -0.000322141 27 1 -0.000276307 0.000203947 -0.000176849 28 1 0.000002775 0.000022804 0.000007717 29 8 -0.000194917 -0.000247885 -0.000188533 30 1 0.000128079 0.000105861 0.000170675 31 1 -0.000031587 -0.000108493 -0.000064805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063796 RMS 0.000291862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000865093 RMS 0.000225037 Search for a local minimum. Step number 7 out of a maximum of 170 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 3 4 5 6 7 DE= -1.68D-04 DEPred=-1.48D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 1.7021D+00 2.1631D-01 Trust test= 1.13D+00 RLast= 7.21D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00384 0.00536 0.01259 0.01500 0.01663 Eigenvalues --- 0.01739 0.01954 0.02006 0.02055 0.02138 Eigenvalues --- 0.02146 0.02186 0.02203 0.02210 0.02221 Eigenvalues --- 0.02223 0.02235 0.02244 0.02246 0.02258 Eigenvalues --- 0.02301 0.02339 0.02399 0.02408 0.02627 Eigenvalues --- 0.05441 0.07841 0.10035 0.11757 0.12016 Eigenvalues --- 0.15762 0.15917 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16023 0.16153 Eigenvalues --- 0.21630 0.22002 0.22062 0.22457 0.23464 Eigenvalues --- 0.23586 0.23818 0.24371 0.24571 0.24745 Eigenvalues --- 0.24967 0.25025 0.26514 0.31615 0.33645 Eigenvalues --- 0.34614 0.34699 0.34897 0.35489 0.35515 Eigenvalues --- 0.35637 0.35639 0.35648 0.35716 0.35851 Eigenvalues --- 0.36032 0.36391 0.37126 0.37688 0.40405 Eigenvalues --- 0.40999 0.42352 0.42377 0.42864 0.45323 Eigenvalues --- 0.46055 0.46383 0.47352 0.48057 0.48823 Eigenvalues --- 0.49196 0.49617 0.50951 0.51917 0.52670 Eigenvalues --- 0.83871 0.97205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.38128227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16689 -0.11838 -0.04851 Iteration 1 RMS(Cart)= 0.05155443 RMS(Int)= 0.00071742 Iteration 2 RMS(Cart)= 0.00130721 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69076 0.00002 -0.00002 0.00001 -0.00001 2.69074 R2 2.69655 -0.00006 -0.00002 -0.00014 -0.00016 2.69639 R3 2.06121 -0.00022 -0.00002 0.00010 0.00008 2.06129 R4 2.06304 -0.00008 0.00008 0.00058 0.00066 2.06370 R5 2.58473 0.00003 0.00000 0.00014 0.00014 2.58487 R6 2.61873 -0.00030 -0.00004 -0.00058 -0.00062 2.61811 R7 2.58028 0.00007 0.00008 0.00057 0.00065 2.58093 R8 2.59476 -0.00003 0.00002 -0.00015 -0.00013 2.59463 R9 2.57172 0.00021 0.00004 0.00051 0.00055 2.57227 R10 2.63841 0.00005 -0.00001 0.00028 0.00026 2.63867 R11 2.04318 0.00000 0.00001 0.00010 0.00010 2.04328 R12 2.64251 -0.00016 -0.00009 0.00002 -0.00007 2.64244 R13 2.03675 -0.00030 0.00010 -0.00055 -0.00045 2.03630 R14 2.67766 -0.00023 -0.00014 -0.00098 -0.00111 2.67655 R15 2.76401 0.00039 0.00004 0.00245 0.00249 2.76650 R16 2.04533 -0.00001 0.00001 0.00019 0.00020 2.04553 R17 2.54673 -0.00019 -0.00033 -0.00134 -0.00167 2.54506 R18 2.05713 -0.00038 0.00005 0.00067 0.00072 2.05785 R19 2.79191 0.00019 0.00054 0.00479 0.00533 2.79724 R20 2.04915 -0.00057 0.00006 0.00084 0.00090 2.05005 R21 2.83954 -0.00033 0.00015 0.00094 0.00109 2.84063 R22 2.29695 -0.00067 -0.00009 -0.00036 -0.00045 2.29651 R23 2.63493 -0.00054 -0.00021 -0.00010 -0.00030 2.63463 R24 2.63316 -0.00054 0.00015 0.00171 0.00186 2.63502 R25 2.61724 -0.00001 0.00003 0.00005 0.00008 2.61733 R26 2.04684 -0.00032 0.00004 0.00047 0.00051 2.04734 R27 2.62932 -0.00070 -0.00009 0.00000 -0.00009 2.62923 R28 2.04684 -0.00030 -0.00001 0.00035 0.00034 2.04718 R29 2.62407 -0.00045 -0.00006 0.00059 0.00053 2.62460 R30 2.04660 -0.00002 0.00001 0.00009 0.00010 2.04670 R31 2.62401 -0.00019 -0.00003 -0.00047 -0.00049 2.62352 R32 2.04688 -0.00037 0.00004 0.00059 0.00063 2.04751 R33 2.04841 -0.00058 -0.00008 -0.00011 -0.00019 2.04823 A1 1.88156 -0.00005 0.00003 0.00020 0.00022 1.88178 A2 1.91167 -0.00011 -0.00024 -0.00034 -0.00059 1.91108 A3 1.91039 0.00013 0.00017 -0.00025 -0.00008 1.91031 A4 1.90744 -0.00005 -0.00013 0.00032 0.00019 1.90763 A5 1.90488 0.00009 0.00019 -0.00009 0.00010 1.90499 A6 1.94672 -0.00002 0.00000 0.00017 0.00016 1.94688 A7 1.85602 0.00003 -0.00003 -0.00028 -0.00032 1.85571 A8 1.91272 0.00003 0.00002 0.00023 0.00025 1.91297 A9 2.24460 -0.00002 -0.00005 -0.00037 -0.00042 2.24418 A10 2.12584 -0.00001 0.00002 0.00012 0.00014 2.12599 A11 2.12374 -0.00012 -0.00002 -0.00056 -0.00057 2.12316 A12 1.91492 0.00002 0.00000 0.00000 0.00000 1.91492 A13 2.24449 0.00010 0.00002 0.00054 0.00056 2.24505 A14 2.04905 0.00009 -0.00001 0.00035 0.00034 2.04939 A15 2.11552 -0.00004 0.00003 -0.00006 -0.00003 2.11549 A16 2.11858 -0.00005 -0.00002 -0.00031 -0.00033 2.11825 A17 2.12460 0.00001 -0.00003 0.00012 0.00009 2.12469 A18 2.08161 -0.00020 -0.00013 -0.00232 -0.00245 2.07916 A19 2.07673 0.00019 0.00016 0.00212 0.00227 2.07900 A20 2.08215 -0.00014 0.00012 -0.00055 -0.00044 2.08171 A21 2.19405 0.00053 -0.00053 0.00181 0.00126 2.19531 A22 2.00695 -0.00040 0.00042 -0.00119 -0.00079 2.00616 A23 2.06096 0.00016 -0.00009 0.00053 0.00045 2.06141 A24 2.10708 -0.00007 0.00006 -0.00007 -0.00001 2.10707 A25 2.11514 -0.00009 0.00002 -0.00046 -0.00044 2.11470 A26 2.37538 0.00067 -0.00126 0.00088 -0.00038 2.37500 A27 1.94155 -0.00045 0.00054 -0.00095 -0.00041 1.94114 A28 1.96549 -0.00022 0.00071 0.00012 0.00083 1.96631 A29 2.29164 0.00087 -0.00054 0.00358 0.00303 2.29467 A30 2.00486 -0.00015 0.00058 -0.00097 -0.00040 2.00446 A31 1.98634 -0.00070 -0.00004 -0.00241 -0.00246 1.98388 A32 2.03291 -0.00019 0.00061 0.00368 0.00424 2.03715 A33 2.17151 -0.00017 -0.00083 -0.00378 -0.00466 2.16684 A34 2.07794 0.00036 0.00010 -0.00018 -0.00014 2.07780 A35 2.06021 0.00006 0.00002 -0.00136 -0.00135 2.05886 A36 2.13641 0.00004 0.00002 0.00213 0.00214 2.13855 A37 2.08584 -0.00010 -0.00006 -0.00045 -0.00052 2.08532 A38 2.09925 0.00001 0.00001 0.00025 0.00026 2.09951 A39 2.06836 -0.00006 -0.00011 -0.00043 -0.00054 2.06782 A40 2.11558 0.00005 0.00010 0.00018 0.00028 2.11585 A41 2.09400 0.00008 0.00006 0.00009 0.00015 2.09415 A42 2.09325 0.00006 0.00004 -0.00007 -0.00004 2.09322 A43 2.09593 -0.00014 -0.00009 -0.00002 -0.00011 2.09582 A44 2.09509 -0.00010 -0.00002 0.00017 0.00015 2.09524 A45 2.09448 0.00005 -0.00002 -0.00033 -0.00035 2.09414 A46 2.09361 0.00005 0.00003 0.00017 0.00020 2.09381 A47 2.09417 0.00004 -0.00003 -0.00019 -0.00022 2.09394 A48 2.09669 -0.00009 -0.00016 -0.00028 -0.00044 2.09625 A49 2.09233 0.00004 0.00019 0.00048 0.00067 2.09299 A50 2.09772 0.00007 0.00004 0.00023 0.00026 2.09798 A51 2.09772 -0.00011 -0.00022 0.00082 0.00059 2.09832 A52 2.08730 0.00005 0.00018 -0.00092 -0.00075 2.08655 A53 1.85877 -0.00003 -0.00003 -0.00028 -0.00032 1.85846 D1 0.03631 0.00011 0.00056 0.00281 0.00336 0.03968 D2 2.11010 -0.00004 0.00027 0.00311 0.00338 2.11348 D3 -2.03369 -0.00004 0.00022 0.00294 0.00316 -2.03053 D4 -0.03577 -0.00012 -0.00066 -0.00350 -0.00416 -0.03993 D5 -2.11225 0.00006 -0.00030 -0.00338 -0.00368 -2.11594 D6 2.03775 0.00005 -0.00034 -0.00373 -0.00407 2.03368 D7 -0.02338 -0.00005 -0.00025 -0.00107 -0.00131 -0.02470 D8 3.12426 -0.00001 0.00009 0.00314 0.00323 3.12749 D9 -3.13159 0.00001 0.00009 0.00069 0.00078 -3.13081 D10 0.00106 -0.00003 -0.00017 -0.00117 -0.00133 -0.00027 D11 0.00444 -0.00002 -0.00023 -0.00318 -0.00341 0.00103 D12 3.13709 -0.00007 -0.00048 -0.00504 -0.00552 3.13157 D13 3.13595 0.00001 -0.00010 -0.00255 -0.00264 3.13331 D14 -0.00750 -0.00005 -0.00040 -0.00311 -0.00351 -0.01101 D15 0.00107 0.00005 0.00028 0.00212 0.00239 0.00346 D16 3.14080 -0.00001 -0.00003 0.00156 0.00153 -3.14086 D17 -0.00302 0.00000 0.00011 0.00202 0.00213 -0.00089 D18 3.12919 0.00002 0.00000 -0.00005 -0.00005 3.12915 D19 -3.13385 0.00005 0.00042 0.00426 0.00468 -3.12917 D20 -0.00163 0.00007 0.00031 0.00219 0.00250 0.00087 D21 0.02170 0.00010 0.00051 0.00288 0.00339 0.02509 D22 -3.12962 0.00005 0.00023 0.00085 0.00108 -3.12855 D23 -0.00382 -0.00001 -0.00006 0.00001 -0.00005 -0.00387 D24 3.11350 0.00009 -0.00035 -0.00365 -0.00399 3.10951 D25 -3.13602 -0.00003 0.00004 0.00209 0.00213 -3.13389 D26 -0.01870 0.00007 -0.00024 -0.00157 -0.00181 -0.02051 D27 0.00922 0.00004 0.00012 -0.00096 -0.00084 0.00838 D28 -3.12293 0.00001 -0.00084 -0.01119 -0.01203 -3.13496 D29 -3.10817 -0.00005 0.00041 0.00274 0.00316 -3.10501 D30 0.04287 -0.00008 -0.00055 -0.00748 -0.00803 0.03484 D31 -0.00766 -0.00006 -0.00023 -0.00010 -0.00032 -0.00798 D32 3.13580 0.00000 0.00008 0.00046 0.00055 3.13635 D33 3.12547 -0.00003 0.00063 0.00908 0.00970 3.13517 D34 -0.01425 0.00003 0.00094 0.00964 0.01057 -0.00368 D35 0.11184 0.00026 0.00257 0.02428 0.02685 0.13869 D36 -3.07657 0.00016 0.00233 0.02568 0.02801 -3.04856 D37 -3.02067 0.00023 0.00164 0.01445 0.01609 -3.00459 D38 0.07411 0.00013 0.00141 0.01584 0.01725 0.09135 D39 -0.07759 0.00023 0.00048 0.01359 0.01408 -0.06352 D40 3.09440 -0.00018 0.00068 0.00477 0.00545 3.09986 D41 3.11126 0.00034 0.00072 0.01221 0.01293 3.12419 D42 0.00008 -0.00007 0.00092 0.00339 0.00430 0.00438 D43 2.84636 -0.00035 -0.00292 -0.03374 -0.03667 2.80969 D44 -0.33953 -0.00030 -0.00877 -0.04100 -0.04975 -0.38928 D45 -0.32538 0.00007 -0.00311 -0.02497 -0.02810 -0.35348 D46 2.77191 0.00012 -0.00896 -0.03223 -0.04118 2.73073 D47 2.69192 0.00038 -0.00104 0.06305 0.06199 2.75391 D48 -0.49078 0.00052 -0.00150 0.07211 0.07060 -0.42018 D49 -0.40787 0.00035 0.00449 0.07000 0.07451 -0.33336 D50 2.69262 0.00049 0.00403 0.07907 0.08312 2.77573 D51 3.12411 0.00005 -0.00004 0.00620 0.00615 3.13026 D52 -0.01793 0.00009 -0.00007 0.00652 0.00644 -0.01149 D53 0.02239 -0.00009 0.00040 -0.00265 -0.00225 0.02014 D54 -3.11965 -0.00005 0.00037 -0.00233 -0.00196 -3.12161 D55 -3.10422 -0.00010 -0.00001 -0.00971 -0.00973 -3.11395 D56 0.00503 0.00005 -0.00016 -0.00546 -0.00562 -0.00059 D57 -0.00431 0.00005 -0.00048 -0.00054 -0.00102 -0.00533 D58 3.10494 0.00020 -0.00062 0.00371 0.00309 3.10803 D59 -0.02172 0.00008 -0.00002 0.00314 0.00312 -0.01861 D60 3.12301 0.00009 -0.00011 0.00287 0.00276 3.12576 D61 3.12033 0.00004 0.00001 0.00281 0.00281 3.12314 D62 -0.01813 0.00004 -0.00008 0.00254 0.00245 -0.01567 D63 0.00290 -0.00003 -0.00029 -0.00044 -0.00072 0.00218 D64 -3.13493 -0.00004 -0.00015 -0.00253 -0.00268 -3.13761 D65 3.14136 -0.00004 -0.00020 -0.00017 -0.00036 3.14099 D66 0.00352 -0.00004 -0.00006 -0.00226 -0.00232 0.00120 D67 0.01512 -0.00001 0.00021 -0.00275 -0.00254 0.01258 D68 -3.12509 -0.00006 0.00022 -0.00240 -0.00218 -3.12727 D69 -3.13023 0.00000 0.00007 -0.00066 -0.00058 -3.13082 D70 0.01274 -0.00006 0.00008 -0.00031 -0.00023 0.01251 D71 -0.01437 0.00000 0.00017 0.00324 0.00341 -0.01096 D72 -3.12381 -0.00015 0.00032 -0.00102 -0.00070 -3.12451 D73 3.12585 0.00005 0.00016 0.00289 0.00305 3.12890 D74 0.01641 -0.00009 0.00031 -0.00137 -0.00106 0.01535 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.230453 0.001800 NO RMS Displacement 0.051527 0.001200 NO Predicted change in Energy=-9.243757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017382 0.429102 0.129503 2 8 0 0.028991 0.116755 1.518654 3 6 0 1.344611 0.013399 1.878497 4 6 0 2.147638 0.216188 0.767875 5 6 0 3.516932 0.154607 0.847996 6 6 0 4.076245 -0.120525 2.097474 7 6 0 3.282027 -0.322426 3.230503 8 6 0 1.872427 -0.256661 3.108863 9 1 0 1.228443 -0.412838 3.964776 10 6 0 3.772656 -0.607401 4.580052 11 6 0 4.972993 -0.634775 5.190199 12 6 0 6.343342 -0.435436 4.667214 13 6 0 7.408842 -0.101191 5.673492 14 6 0 8.734959 -0.365061 5.333571 15 6 0 9.756417 -0.063656 6.219059 16 6 0 9.462833 0.525413 7.444868 17 6 0 8.145823 0.809135 7.782457 18 6 0 7.120261 0.491043 6.902437 19 1 0 6.096416 0.729982 7.165939 20 1 0 7.917295 1.279982 8.731161 21 1 0 10.261935 0.764489 8.135747 22 1 0 10.783539 -0.284682 5.954955 23 1 0 8.942080 -0.808275 4.366909 24 8 0 6.656931 -0.581638 3.502250 25 1 0 4.940121 -0.859628 6.250973 26 1 0 2.950079 -0.814649 5.262889 27 1 0 5.146869 -0.204793 2.185808 28 1 0 4.136502 0.302772 -0.025675 29 8 0 1.370048 0.452649 -0.324036 30 1 0 -0.531206 -0.342312 -0.412518 31 1 0 -0.427012 1.415734 -0.017724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423881 0.000000 3 C 2.234575 1.367854 0.000000 4 C 2.234020 2.249938 1.385444 0.000000 5 C 3.583076 3.552034 2.408495 1.373018 0.000000 6 C 4.544158 4.095315 2.743668 2.366587 1.396325 7 C 4.564966 3.702101 2.386270 2.764323 2.441123 8 C 3.576039 2.463019 1.365769 2.404070 2.825784 9 H 4.109118 2.775368 2.132542 3.385376 3.908131 10 C 5.914711 4.889947 3.684996 4.225124 3.817628 11 C 7.162442 6.203886 4.955064 5.316364 4.647361 12 C 7.833009 7.077385 5.741577 5.764841 4.787815 13 C 9.254767 8.471858 7.154720 7.200422 6.204660 14 C 10.183770 9.517333 8.166885 8.035933 6.900597 15 C 11.496709 10.805053 9.465987 9.364146 8.235723 16 C 11.947401 11.148291 9.856580 9.909083 8.888754 17 C 11.170662 10.276068 9.041373 9.248468 8.363120 18 C 9.814651 8.911303 7.669828 7.901606 7.053611 19 H 9.303581 8.311530 7.144942 7.536050 6.848445 20 H 11.709874 10.751683 9.579322 9.891133 9.098019 21 H 13.006280 12.203222 10.919524 10.973969 9.948786 22 H 12.261955 11.640542 10.285900 10.086400 8.892558 23 H 9.956755 9.402734 8.036721 7.756740 6.537746 24 O 7.515360 6.953560 5.586715 5.333578 4.176926 25 H 7.960313 6.889656 5.727863 6.246575 5.678582 26 H 6.041463 4.839376 3.836313 4.680992 4.555442 27 H 5.562540 5.171186 3.820891 3.344121 2.139066 28 H 4.123978 4.392175 3.391793 2.143082 1.081259 29 O 1.426870 2.303642 2.246049 1.361187 2.464061 30 H 1.090786 2.062520 2.982276 2.980177 4.268869 31 H 1.092065 2.062945 2.949719 2.947015 4.230202 6 7 8 9 10 6 C 0.000000 7 C 1.398321 0.000000 8 C 2.428632 1.416367 0.000000 9 H 3.417929 2.182782 1.082448 0.000000 10 C 2.548020 1.463970 2.428638 2.624774 0.000000 11 C 3.260914 2.607170 3.753457 3.946210 1.346788 12 C 3.441288 3.383571 4.738090 5.162956 2.577905 13 C 4.888198 4.800806 6.103555 6.419826 3.830628 14 C 5.677652 5.844585 7.214944 7.630443 5.025034 15 C 7.018194 7.135555 8.477492 8.827800 6.227953 16 C 7.617558 7.528748 8.776493 8.988689 6.470591 17 C 7.052996 6.757012 7.895181 7.994876 5.602371 18 C 5.720814 5.373720 6.518437 6.645327 4.219776 19 H 5.522118 4.951363 5.939311 5.937225 3.724952 20 H 7.792361 7.369576 8.397138 8.385989 6.162139 21 H 8.689462 8.600111 9.833421 10.019335 7.525676 22 H 7.739180 7.981024 9.354622 9.760999 7.151712 23 H 5.412919 5.793416 7.201872 7.734228 5.177715 24 O 2.974216 3.395734 4.811636 5.450771 3.079182 25 H 4.306287 3.487276 4.432513 4.382108 2.053916 26 H 3.430730 2.117324 2.472349 2.193303 1.088968 27 H 1.077561 2.140761 3.402453 4.308372 2.789794 28 H 2.165773 3.423989 3.906959 4.989249 4.708876 29 O 3.676376 4.109885 3.541228 4.377559 5.562940 30 H 5.251462 5.273780 4.264377 4.718267 6.596912 31 H 5.207061 5.227730 4.226094 4.684497 6.547506 11 12 13 14 15 11 C 0.000000 12 C 1.480238 0.000000 13 C 2.540009 1.503199 0.000000 14 C 3.774346 2.483710 1.394187 0.000000 15 C 4.926040 3.767695 2.410427 1.385031 0.000000 16 C 5.156377 4.286002 2.783753 2.404229 1.391331 17 C 4.344137 3.808232 2.412378 2.779003 2.408317 18 C 2.968162 2.541297 1.394392 2.408632 2.779212 19 H 2.651073 2.768176 2.154232 3.393907 3.862907 20 H 4.987346 4.683551 3.393450 3.862429 3.390927 21 H 6.213461 5.368977 3.866813 3.385222 2.148270 22 H 5.871104 4.625620 3.391382 2.142256 1.083321 23 H 4.057285 2.642468 2.134934 1.083408 2.155936 24 O 2.384878 1.215259 2.347443 2.778280 4.154055 25 H 1.084841 2.158068 2.646375 3.935355 4.881731 26 H 2.032196 3.465958 4.534114 5.802755 6.914079 27 H 3.039981 2.764438 4.158268 4.775823 6.126579 28 H 5.365078 5.238158 6.584216 7.093189 8.409187 29 O 6.676113 7.101755 8.529016 9.323040 10.649406 30 H 7.859528 8.548202 10.007099 10.903205 12.242984 31 H 7.777346 8.438789 9.802633 10.758685 12.032800 16 17 18 19 20 16 C 0.000000 17 C 1.388877 0.000000 18 C 2.404799 1.388306 0.000000 19 H 3.384141 2.141595 1.083874 0.000000 20 H 2.147699 1.083495 2.145208 2.463335 0.000000 21 H 1.083068 2.145866 3.386140 4.277064 2.473376 22 H 2.149503 3.390243 3.862523 4.946227 4.286123 23 H 3.394663 3.862124 3.381739 4.277688 4.945472 24 O 4.964160 4.740382 3.595357 3.931557 5.691718 25 H 4.878386 3.925141 2.646078 2.168188 4.426379 26 H 6.998054 5.998387 4.667265 3.988348 6.410119 27 H 6.842401 6.429949 5.159947 5.155303 7.260954 28 H 9.177602 8.791927 7.545661 7.466130 9.588092 29 O 11.218481 10.571349 9.235168 8.860880 11.204798 30 H 12.742538 11.990591 10.618286 10.124634 12.554516 31 H 12.421432 11.606217 10.281294 9.727815 12.090859 21 22 23 24 25 21 H 0.000000 22 H 2.475618 0.000000 23 H 4.291822 2.487370 0.000000 24 O 6.023073 4.809661 2.453754 0.000000 25 H 5.874678 5.879093 4.423575 3.252721 0.000000 26 H 8.013129 7.881810 6.058622 4.110340 2.222296 27 H 7.906022 6.781217 4.418713 2.038460 4.122756 28 H 10.214839 8.960811 6.604756 4.425042 6.433762 29 O 12.277248 11.339453 8.996142 6.607673 7.595935 30 H 13.812666 12.983508 10.620885 8.188529 8.637427 31 H 13.459451 12.815645 10.580696 8.158552 8.560371 26 27 28 29 30 26 H 0.000000 27 H 3.829652 0.000000 28 H 5.533998 2.483772 0.000000 29 O 5.942749 4.582130 2.786530 0.000000 30 H 6.674780 6.245858 4.727925 2.062658 0.000000 31 H 6.653136 6.208849 4.697277 2.061743 1.804840 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.855246 -0.047196 0.410775 2 8 0 -4.998504 -1.131047 0.066252 3 6 0 -3.735556 -0.612011 -0.014932 4 6 0 -3.776149 0.750559 0.232479 5 6 0 -2.641211 1.522630 0.200862 6 6 0 -1.435370 0.881693 -0.090463 7 6 0 -1.374144 -0.493305 -0.337308 8 6 0 -2.566356 -1.257139 -0.301470 9 1 0 -2.554995 -2.322515 -0.492620 10 6 0 -0.161769 -1.255056 -0.642416 11 6 0 1.161925 -1.007101 -0.656215 12 6 0 1.929221 0.235132 -0.412870 13 6 0 3.385813 0.075149 -0.077680 14 6 0 4.231461 1.160525 -0.302617 15 6 0 5.579679 1.070554 0.001563 16 6 0 6.091175 -0.099148 0.554709 17 6 0 5.251246 -1.177782 0.799753 18 6 0 3.903174 -1.094098 0.478671 19 1 0 3.250782 -1.934072 0.687507 20 1 0 5.646013 -2.084350 1.242760 21 1 0 7.144765 -0.168173 0.795998 22 1 0 6.234229 1.912413 -0.189279 23 1 0 3.808665 2.067391 -0.718080 24 8 0 1.468829 1.354268 -0.524354 25 1 0 1.782989 -1.860599 -0.906615 26 1 0 -0.397261 -2.290284 -0.884693 27 1 0 -0.532187 1.466180 -0.151887 28 1 0 -2.682718 2.587484 0.383852 29 8 0 -5.058941 1.134986 0.476384 30 1 0 -6.617296 0.073781 -0.360236 31 1 0 -6.301413 -0.233352 1.390002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5719990 0.1313458 0.1241110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1245.2877889931 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.13D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 6.79D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002492 0.000023 -0.000129 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465733319 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335861 0.000538421 -0.000073672 2 8 0.000122054 -0.000159146 0.000012862 3 6 0.000019972 0.000015390 0.000005270 4 6 -0.000040549 0.000176829 0.000310063 5 6 0.000040828 -0.000058403 -0.000000312 6 6 -0.000033390 -0.000669049 0.000239255 7 6 0.000141256 0.000199925 -0.000063993 8 6 -0.000024470 0.000126074 0.000010156 9 1 0.000044047 -0.000016391 -0.000126891 10 6 -0.000123370 0.000028224 0.000293377 11 6 0.000561179 -0.000188453 0.000486862 12 6 0.000489786 -0.001565936 0.000028120 13 6 -0.000981020 0.000926175 0.000436452 14 6 -0.000069687 -0.000038877 -0.000186412 15 6 -0.000108194 0.000185492 0.000226854 16 6 -0.000241308 -0.000269628 -0.000142467 17 6 0.000406270 0.000168390 0.000051435 18 6 -0.000019511 -0.000233498 -0.000468858 19 1 0.000705515 -0.000137277 -0.000149160 20 1 0.000123989 -0.000290228 -0.000490365 21 1 -0.000044582 0.000048815 -0.000022978 22 1 -0.000320960 0.000184490 0.000197840 23 1 -0.000152445 0.000122540 0.000538267 24 8 -0.001024117 0.000619139 0.000020767 25 1 0.000047979 0.000464207 -0.000882499 26 1 0.000473158 -0.000025588 -0.000514953 27 1 0.000215599 0.000191342 0.000277633 28 1 -0.000029904 -0.000009034 0.000052878 29 8 -0.000114746 -0.000165186 -0.000129966 30 1 0.000224970 0.000166863 0.000112675 31 1 0.000047511 -0.000335622 -0.000048242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565936 RMS 0.000360384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001584316 RMS 0.000369939 Search for a local minimum. Step number 8 out of a maximum of 170 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 3 4 5 6 7 8 DE= -8.19D-05 DEPred=-9.24D-05 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.7021D+00 5.2957D-01 Trust test= 8.86D-01 RLast= 1.77D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00716 0.01245 0.01500 0.01687 Eigenvalues --- 0.01753 0.01949 0.02008 0.02045 0.02139 Eigenvalues --- 0.02158 0.02188 0.02204 0.02211 0.02221 Eigenvalues --- 0.02223 0.02237 0.02244 0.02252 0.02271 Eigenvalues --- 0.02291 0.02347 0.02373 0.02415 0.02618 Eigenvalues --- 0.06764 0.07846 0.10035 0.11769 0.12021 Eigenvalues --- 0.15800 0.15952 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16047 0.16141 Eigenvalues --- 0.21756 0.22007 0.22068 0.22456 0.23463 Eigenvalues --- 0.23684 0.23824 0.24353 0.24589 0.24731 Eigenvalues --- 0.25006 0.25104 0.26981 0.31748 0.34585 Eigenvalues --- 0.34650 0.34778 0.35102 0.35504 0.35518 Eigenvalues --- 0.35639 0.35645 0.35693 0.35756 0.35860 Eigenvalues --- 0.36130 0.36391 0.37680 0.38119 0.40407 Eigenvalues --- 0.40986 0.42352 0.42375 0.42976 0.45344 Eigenvalues --- 0.46064 0.46615 0.47344 0.48080 0.48823 Eigenvalues --- 0.49195 0.50150 0.50985 0.52001 0.52919 Eigenvalues --- 0.91910 0.97101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.16680076D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85690 0.46102 -0.20128 -0.11664 Iteration 1 RMS(Cart)= 0.06796390 RMS(Int)= 0.00056604 Iteration 2 RMS(Cart)= 0.00177304 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69074 0.00008 -0.00003 0.00016 0.00012 2.69087 R2 2.69639 -0.00002 -0.00002 -0.00012 -0.00014 2.69625 R3 2.06129 -0.00029 -0.00007 -0.00038 -0.00045 2.06084 R4 2.06370 -0.00032 0.00007 -0.00015 -0.00008 2.06362 R5 2.58487 -0.00004 -0.00002 -0.00003 -0.00004 2.58483 R6 2.61811 -0.00009 0.00000 -0.00042 -0.00042 2.61769 R7 2.58093 -0.00008 0.00007 0.00024 0.00030 2.58123 R8 2.59463 0.00011 0.00006 0.00005 0.00010 2.59473 R9 2.57227 0.00015 0.00001 0.00053 0.00054 2.57281 R10 2.63867 -0.00006 -0.00006 0.00016 0.00009 2.63877 R11 2.04328 -0.00006 -0.00001 -0.00006 -0.00006 2.04322 R12 2.64244 -0.00052 -0.00018 -0.00056 -0.00074 2.64171 R13 2.03630 0.00022 0.00023 0.00009 0.00032 2.03662 R14 2.67655 -0.00006 -0.00011 -0.00075 -0.00086 2.67568 R15 2.76650 -0.00060 -0.00025 0.00063 0.00038 2.76688 R16 2.04553 -0.00013 0.00000 -0.00011 -0.00011 2.04542 R17 2.54506 -0.00073 -0.00038 -0.00168 -0.00206 2.54300 R18 2.05785 -0.00068 -0.00001 -0.00060 -0.00062 2.05724 R19 2.79724 -0.00124 0.00034 0.00121 0.00156 2.79880 R20 2.05005 -0.00096 -0.00001 -0.00018 -0.00019 2.04986 R21 2.84063 -0.00035 0.00010 -0.00150 -0.00141 2.83923 R22 2.29651 -0.00036 -0.00013 -0.00053 -0.00066 2.29585 R23 2.63463 -0.00034 -0.00041 -0.00043 -0.00084 2.63379 R24 2.63502 -0.00085 -0.00001 -0.00040 -0.00041 2.63461 R25 2.61733 -0.00009 0.00006 0.00009 0.00016 2.61748 R26 2.04734 -0.00056 -0.00001 -0.00038 -0.00038 2.04696 R27 2.62923 -0.00070 -0.00018 -0.00049 -0.00067 2.62856 R28 2.04718 -0.00039 -0.00008 -0.00024 -0.00032 2.04686 R29 2.62460 -0.00076 -0.00021 0.00000 -0.00021 2.62439 R30 2.04670 -0.00004 0.00000 0.00000 0.00000 2.04671 R31 2.62352 -0.00015 0.00002 -0.00055 -0.00053 2.62299 R32 2.04751 -0.00058 -0.00003 -0.00049 -0.00051 2.04699 R33 2.04823 -0.00073 -0.00014 -0.00037 -0.00051 2.04772 A1 1.88178 -0.00008 0.00001 -0.00013 -0.00013 1.88165 A2 1.91108 -0.00001 -0.00044 -0.00002 -0.00046 1.91062 A3 1.91031 0.00014 0.00040 0.00046 0.00086 1.91117 A4 1.90763 -0.00013 -0.00033 -0.00043 -0.00076 1.90687 A5 1.90499 0.00010 0.00041 0.00020 0.00061 1.90559 A6 1.94688 -0.00003 -0.00004 -0.00008 -0.00012 1.94677 A7 1.85571 0.00006 -0.00001 -0.00004 -0.00006 1.85565 A8 1.91297 0.00000 0.00000 0.00013 0.00013 1.91310 A9 2.24418 0.00006 -0.00003 -0.00018 -0.00021 2.24397 A10 2.12599 -0.00006 0.00003 0.00004 0.00006 2.12605 A11 2.12316 0.00004 0.00004 -0.00017 -0.00013 2.12303 A12 1.91492 -0.00001 -0.00001 -0.00010 -0.00011 1.91480 A13 2.24505 -0.00003 -0.00003 0.00025 0.00022 2.24527 A14 2.04939 -0.00004 -0.00006 0.00007 0.00001 2.04940 A15 2.11549 0.00003 0.00006 0.00001 0.00007 2.11556 A16 2.11825 0.00001 0.00000 -0.00008 -0.00008 2.11817 A17 2.12469 -0.00011 -0.00007 -0.00020 -0.00027 2.12442 A18 2.07916 0.00027 0.00006 -0.00060 -0.00053 2.07862 A19 2.07900 -0.00016 0.00001 0.00080 0.00081 2.07981 A20 2.08171 0.00030 0.00027 0.00032 0.00058 2.08229 A21 2.19531 -0.00106 -0.00111 -0.00125 -0.00237 2.19294 A22 2.00616 0.00076 0.00085 0.00094 0.00179 2.00795 A23 2.06141 -0.00013 -0.00021 -0.00007 -0.00028 2.06113 A24 2.10707 0.00003 0.00012 0.00006 0.00018 2.10725 A25 2.11470 0.00011 0.00009 0.00000 0.00009 2.11479 A26 2.37500 -0.00156 -0.00222 -0.00410 -0.00633 2.36867 A27 1.94114 0.00070 0.00100 0.00152 0.00251 1.94365 A28 1.96631 0.00085 0.00119 0.00235 0.00353 1.96985 A29 2.29467 -0.00158 -0.00124 -0.00081 -0.00207 2.29260 A30 2.00446 0.00083 0.00117 0.00298 0.00414 2.00860 A31 1.98388 0.00076 0.00004 -0.00196 -0.00194 1.98194 A32 2.03715 -0.00008 0.00048 -0.00145 -0.00110 2.03605 A33 2.16684 -0.00090 -0.00082 -0.00143 -0.00238 2.16446 A34 2.07780 0.00102 0.00021 0.00300 0.00308 2.08088 A35 2.05886 0.00001 0.00034 0.00135 0.00169 2.06055 A36 2.13855 0.00032 -0.00040 -0.00176 -0.00216 2.13639 A37 2.08532 -0.00033 -0.00001 0.00048 0.00047 2.08580 A38 2.09951 0.00008 -0.00005 -0.00057 -0.00062 2.09889 A39 2.06782 -0.00008 -0.00013 0.00045 0.00032 2.06813 A40 2.11585 0.00000 0.00018 0.00013 0.00030 2.11616 A41 2.09415 0.00011 0.00010 0.00020 0.00030 2.09445 A42 2.09322 0.00010 0.00009 0.00043 0.00052 2.09373 A43 2.09582 -0.00021 -0.00019 -0.00062 -0.00081 2.09501 A44 2.09524 -0.00020 -0.00006 0.00014 0.00008 2.09532 A45 2.09414 0.00014 0.00002 -0.00012 -0.00010 2.09403 A46 2.09381 0.00006 0.00004 -0.00002 0.00002 2.09383 A47 2.09394 0.00012 -0.00003 -0.00027 -0.00030 2.09365 A48 2.09625 -0.00006 -0.00027 0.00007 -0.00020 2.09605 A49 2.09299 -0.00006 0.00031 0.00019 0.00050 2.09349 A50 2.09798 0.00022 0.00003 0.00005 0.00007 2.09805 A51 2.09832 -0.00007 -0.00062 -0.00132 -0.00194 2.09638 A52 2.08655 -0.00015 0.00057 0.00129 0.00186 2.08841 A53 1.85846 0.00002 -0.00002 -0.00007 -0.00010 1.85836 D1 0.03968 0.00011 0.00071 0.00442 0.00514 0.04481 D2 2.11348 -0.00009 0.00008 0.00382 0.00390 2.11738 D3 -2.03053 -0.00005 0.00000 0.00401 0.00401 -2.02653 D4 -0.03993 -0.00011 -0.00080 -0.00463 -0.00544 -0.04537 D5 -2.11594 0.00002 -0.00010 -0.00429 -0.00439 -2.12033 D6 2.03368 0.00007 -0.00010 -0.00405 -0.00415 2.02953 D7 -0.02470 -0.00007 -0.00036 -0.00257 -0.00293 -0.02763 D8 3.12749 -0.00009 -0.00036 -0.00065 -0.00101 3.12648 D9 -3.13081 0.00003 0.00008 0.00167 0.00174 -3.12907 D10 -0.00027 0.00000 -0.00015 -0.00034 -0.00049 -0.00076 D11 0.00103 0.00005 0.00008 -0.00010 -0.00002 0.00101 D12 3.13157 0.00002 -0.00015 -0.00211 -0.00226 3.12932 D13 3.13331 0.00008 0.00023 0.00007 0.00030 3.13361 D14 -0.01101 -0.00002 -0.00033 -0.00228 -0.00262 -0.01362 D15 0.00346 0.00005 0.00022 0.00220 0.00243 0.00589 D16 -3.14086 -0.00004 -0.00034 -0.00015 -0.00049 -3.14135 D17 -0.00089 -0.00008 -0.00013 -0.00106 -0.00118 -0.00208 D18 3.12915 0.00001 0.00001 -0.00108 -0.00107 3.12808 D19 -3.12917 -0.00005 0.00015 0.00136 0.00151 -3.12766 D20 0.00087 0.00004 0.00028 0.00134 0.00162 0.00249 D21 0.02509 0.00007 0.00059 0.00310 0.00369 0.02878 D22 -3.12855 0.00004 0.00035 0.00091 0.00125 -3.12729 D23 -0.00387 0.00002 -0.00014 0.00006 -0.00008 -0.00395 D24 3.10951 0.00021 -0.00010 0.00017 0.00008 3.10959 D25 -3.13389 -0.00007 -0.00027 0.00008 -0.00019 -3.13408 D26 -0.02051 0.00012 -0.00023 0.00019 -0.00004 -0.02055 D27 0.00838 0.00008 0.00045 0.00203 0.00248 0.01086 D28 -3.13496 0.00020 0.00028 0.00200 0.00229 -3.13267 D29 -3.10501 -0.00012 0.00040 0.00194 0.00235 -3.10266 D30 0.03484 0.00000 0.00024 0.00192 0.00216 0.03700 D31 -0.00798 -0.00011 -0.00048 -0.00311 -0.00359 -0.01157 D32 3.13635 -0.00001 0.00009 -0.00074 -0.00066 3.13569 D33 3.13517 -0.00022 -0.00035 -0.00308 -0.00342 3.13176 D34 -0.00368 -0.00012 0.00022 -0.00072 -0.00049 -0.00417 D35 0.13869 0.00021 0.00148 0.03264 0.03412 0.17281 D36 -3.04856 0.00010 0.00044 0.02555 0.02599 -3.02256 D37 -3.00459 0.00033 0.00133 0.03261 0.03394 -2.97065 D38 0.09135 0.00022 0.00029 0.02552 0.02581 0.11717 D39 -0.06352 0.00006 -0.00158 0.00367 0.00210 -0.06142 D40 3.09986 -0.00027 -0.00001 -0.00913 -0.00914 3.09071 D41 3.12419 0.00017 -0.00053 0.01085 0.01034 3.13453 D42 0.00438 -0.00015 0.00105 -0.00195 -0.00090 0.00348 D43 2.80969 -0.00073 -0.00175 -0.05915 -0.06092 2.74877 D44 -0.38928 0.00016 -0.01183 -0.05674 -0.06854 -0.45782 D45 -0.35348 -0.00041 -0.00329 -0.04642 -0.04975 -0.40323 D46 2.73073 0.00048 -0.01338 -0.04401 -0.05737 2.67336 D47 2.75391 0.00035 -0.01226 0.01204 -0.00024 2.75367 D48 -0.42018 0.00034 -0.01461 0.01474 0.00010 -0.42008 D49 -0.33336 -0.00044 -0.00276 0.00990 0.00717 -0.32619 D50 2.77573 -0.00045 -0.00511 0.01260 0.00752 2.78325 D51 3.13026 -0.00002 -0.00107 0.00053 -0.00054 3.12971 D52 -0.01149 -0.00005 -0.00119 0.00042 -0.00077 -0.01226 D53 0.02014 -0.00002 0.00121 -0.00204 -0.00083 0.01931 D54 -3.12161 -0.00005 0.00110 -0.00215 -0.00105 -3.12266 D55 -3.11395 0.00001 0.00155 -0.00136 0.00019 -3.11376 D56 -0.00059 0.00000 0.00060 -0.00048 0.00012 -0.00047 D57 -0.00533 0.00001 -0.00083 0.00139 0.00056 -0.00477 D58 3.10803 0.00000 -0.00178 0.00227 0.00049 3.10852 D59 -0.01861 0.00004 -0.00055 0.00151 0.00096 -0.01765 D60 3.12576 0.00002 -0.00070 0.00154 0.00085 3.12661 D61 3.12314 0.00006 -0.00043 0.00161 0.00118 3.12433 D62 -0.01567 0.00005 -0.00058 0.00165 0.00108 -0.01460 D63 0.00218 -0.00004 -0.00051 -0.00030 -0.00081 0.00137 D64 -3.13761 0.00000 0.00012 -0.00056 -0.00044 -3.13805 D65 3.14099 -0.00003 -0.00036 -0.00034 -0.00070 3.14029 D66 0.00120 0.00002 0.00026 -0.00060 -0.00033 0.00087 D67 0.01258 0.00003 0.00089 -0.00034 0.00055 0.01313 D68 -3.12727 0.00000 0.00083 -0.00062 0.00021 -3.12706 D69 -3.13082 -0.00002 0.00027 -0.00008 0.00018 -3.13063 D70 0.01251 -0.00005 0.00020 -0.00036 -0.00016 0.01236 D71 -0.01096 -0.00002 -0.00022 -0.00021 -0.00043 -0.01139 D72 -3.12451 -0.00001 0.00075 -0.00104 -0.00030 -3.12481 D73 3.12890 0.00001 -0.00016 0.00006 -0.00009 3.12881 D74 0.01535 0.00002 0.00081 -0.00077 0.00004 0.01539 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.239398 0.001800 NO RMS Displacement 0.068394 0.001200 NO Predicted change in Energy=-5.305563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042149 0.523091 0.160499 2 8 0 0.047794 0.187830 1.544401 3 6 0 1.360535 0.037862 1.898218 4 6 0 2.166219 0.230016 0.787906 5 6 0 3.532998 0.121820 0.862327 6 6 0 4.086755 -0.188485 2.106082 7 6 0 3.289716 -0.378777 3.238658 8 6 0 1.882946 -0.267527 3.122795 9 1 0 1.236996 -0.414266 3.978822 10 6 0 3.777926 -0.695300 4.582259 11 6 0 4.979895 -0.734275 5.186126 12 6 0 6.347101 -0.517498 4.659535 13 6 0 7.399529 -0.125398 5.657544 14 6 0 8.733339 -0.365849 5.332495 15 6 0 9.741457 -0.009569 6.213007 16 6 0 9.425894 0.609775 7.417850 17 6 0 8.100267 0.869990 7.739828 18 6 0 7.088656 0.497521 6.865458 19 1 0 6.057088 0.716929 7.114320 20 1 0 7.854659 1.364411 8.671813 21 1 0 10.214710 0.891172 8.104601 22 1 0 10.775544 -0.211290 5.961640 23 1 0 8.957197 -0.834629 4.381987 24 8 0 6.666451 -0.700740 3.501757 25 1 0 4.955654 -0.974292 6.243701 26 1 0 2.955695 -0.911125 5.262331 27 1 0 5.154477 -0.309354 2.188931 28 1 0 4.154485 0.261043 -0.011413 29 8 0 1.393026 0.505290 -0.298371 30 1 0 -0.534885 -0.219874 -0.391160 31 1 0 -0.367855 1.526801 0.030224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423945 0.000000 3 C 2.234559 1.367832 0.000000 4 C 2.234100 2.249841 1.385223 0.000000 5 C 3.583239 3.551933 2.408260 1.373073 0.000000 6 C 4.544279 4.095156 2.743487 2.366683 1.396375 7 C 4.564550 3.701568 2.385814 2.763885 2.440642 8 C 3.576144 2.463018 1.365930 2.404058 2.825593 9 H 4.109245 2.775451 2.132744 3.385336 3.907884 10 C 5.915443 4.891051 3.685835 4.225035 3.816486 11 C 7.156761 6.199843 4.950384 5.309517 4.639143 12 C 7.815150 7.062777 5.727054 5.747005 4.769350 13 C 9.207013 8.429951 7.115381 7.157320 6.164843 14 C 10.152662 9.491834 8.143432 8.008459 6.874866 15 C 11.445224 10.761131 9.426532 9.320588 8.197073 16 C 11.863023 11.073581 9.789966 9.838864 8.828318 17 C 11.067964 10.182877 8.957725 9.162516 8.289736 18 C 9.726787 8.830815 7.595797 7.825508 6.987234 19 H 9.196341 8.210698 7.051700 7.443081 6.768501 20 H 11.583850 10.636328 9.477076 9.787808 9.011596 21 H 12.912212 12.120111 10.846370 10.897218 9.883709 22 H 12.222860 11.608441 10.257478 10.053991 8.863883 23 H 9.957030 9.406103 8.039878 7.756821 6.536417 24 O 7.519518 6.958981 5.591925 5.336983 4.178723 25 H 7.961786 6.893550 5.729970 6.244758 5.673147 26 H 6.047678 4.846296 3.842182 4.684650 4.556346 27 H 5.562679 5.171153 3.820873 3.344171 2.138921 28 H 4.124261 4.392133 3.391557 2.143147 1.081226 29 O 1.426796 2.303528 2.246007 1.361470 2.464497 30 H 1.090547 2.062070 2.983336 2.981369 4.270322 31 H 1.092020 2.063575 2.948503 2.945719 4.228832 6 7 8 9 10 6 C 0.000000 7 C 1.397931 0.000000 8 C 2.428318 1.415910 0.000000 9 H 3.417494 2.182375 1.082390 0.000000 10 C 2.546309 1.464171 2.429809 2.626678 0.000000 11 C 3.253038 2.603021 3.750504 3.945793 1.345699 12 C 3.426009 3.374276 4.727868 5.156278 2.576480 13 C 4.857091 4.775539 6.072713 6.393620 3.820607 14 C 5.659677 5.832440 7.198634 7.617738 5.022700 15 C 6.991030 7.113932 8.448204 8.802342 6.220392 16 C 7.573539 7.489697 8.724289 8.940560 6.453166 17 C 6.997695 6.705323 7.827261 7.930887 5.577008 18 C 5.668657 5.324802 6.456953 6.588319 4.194849 19 H 5.457512 4.886683 5.858745 5.860396 3.687860 20 H 7.727704 7.307296 8.313614 8.305499 6.130793 21 H 8.642900 8.558371 9.776464 9.966221 7.507062 22 H 7.720475 7.967452 9.334907 9.744571 7.148679 23 H 5.414652 5.799599 7.207787 7.742142 5.185015 24 O 2.977440 3.402238 4.818009 5.457897 3.084006 25 H 4.300275 3.487158 4.436339 4.389957 2.055546 26 H 3.429783 2.119013 2.478431 2.201860 1.088642 27 H 1.077731 2.141047 3.402465 4.308292 2.787807 28 H 2.165744 3.423471 3.906729 4.988964 4.707251 29 O 3.676805 4.109694 3.541418 4.377707 5.563246 30 H 5.253262 5.275263 4.265684 4.719544 6.600095 31 H 5.205280 5.225237 4.224892 4.683451 6.545705 11 12 13 14 15 11 C 0.000000 12 C 1.481061 0.000000 13 C 2.539212 1.502454 0.000000 14 C 3.774322 2.483949 1.393744 0.000000 15 C 4.924648 3.767349 2.409685 1.385113 0.000000 16 C 5.153054 4.284625 2.783039 2.404200 1.390975 17 C 4.339560 3.806168 2.411998 2.779088 2.407967 18 C 2.963840 2.538949 1.394176 2.408395 2.778522 19 H 2.642777 2.762949 2.152640 3.392584 3.861960 20 H 4.981844 4.681099 3.393006 3.862243 3.390214 21 H 6.209900 5.367609 3.866102 3.385134 2.147889 22 H 5.870645 4.626050 3.390770 2.142501 1.083149 23 H 4.059020 2.643900 2.134569 1.083205 2.156020 24 O 2.383840 1.214912 2.348582 2.781327 4.157434 25 H 1.084740 2.157398 2.652683 3.933370 4.882165 26 H 2.033340 3.466979 4.530036 5.803742 6.911090 27 H 3.032197 2.751284 4.135865 4.763764 6.109292 28 H 5.355966 5.218376 6.543449 7.065144 8.368446 29 O 6.669472 7.083064 8.482262 9.292241 10.599973 30 H 7.860250 8.541653 9.977509 10.894105 12.217302 31 H 7.764935 8.408348 9.732870 10.701773 11.949286 16 17 18 19 20 16 C 0.000000 17 C 1.388765 0.000000 18 C 2.404250 1.388025 0.000000 19 H 3.384149 2.142258 1.083606 0.000000 20 H 2.147249 1.083223 2.145035 2.465011 0.000000 21 H 1.083071 2.145781 3.385653 4.277479 2.472958 22 H 2.148546 3.389428 3.861663 4.945107 4.284792 23 H 3.394472 3.862014 3.381375 4.275933 4.945096 24 O 4.966664 4.741757 3.595632 3.928322 5.692641 25 H 4.885789 3.940604 2.665053 2.198036 4.446289 26 H 6.987337 5.981387 4.651416 3.962205 6.387682 27 H 6.814059 6.393824 5.124647 5.111499 7.219435 28 H 9.116101 8.719045 7.480417 7.389438 9.503006 29 O 11.139028 10.475339 9.152088 8.760494 11.088507 30 H 12.684087 11.910778 10.549481 10.033142 12.451180 31 H 12.301848 11.470767 10.167566 9.597927 11.929508 21 22 23 24 25 21 H 0.000000 22 H 2.474316 0.000000 23 H 4.291571 2.488019 0.000000 24 O 6.025819 4.814065 2.457692 0.000000 25 H 5.882225 5.876465 4.415635 3.243441 0.000000 26 H 8.001255 7.882185 6.066209 4.112614 2.228658 27 H 7.876698 6.770475 4.421096 2.040285 4.113737 28 H 10.148550 8.929662 6.600644 4.424632 6.426070 29 O 12.189378 11.301896 8.995433 6.610938 7.594747 30 H 13.746496 12.972430 10.642391 8.200322 8.645030 31 H 13.326300 12.742762 10.557973 8.154443 8.555847 26 27 28 29 30 26 H 0.000000 27 H 3.826560 0.000000 28 H 5.533846 2.483314 0.000000 29 O 5.947232 4.582448 2.787052 0.000000 30 H 6.680115 6.247697 4.729237 2.061872 0.000000 31 H 6.660661 6.207063 4.696322 2.062077 1.804532 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.820976 -0.053549 0.495943 2 8 0 -4.973259 -1.134281 0.120427 3 6 0 -3.714843 -0.611877 0.000235 4 6 0 -3.751108 0.750256 0.249475 5 6 0 -2.619857 1.525431 0.180888 6 6 0 -1.422231 0.887598 -0.148845 7 6 0 -1.365581 -0.487033 -0.396616 8 6 0 -2.553795 -1.253725 -0.324979 9 1 0 -2.545525 -2.319006 -0.516488 10 6 0 -0.159282 -1.243629 -0.737501 11 6 0 1.162445 -0.991550 -0.757538 12 6 0 1.926690 0.247202 -0.483743 13 6 0 3.366483 0.077659 -0.089256 14 6 0 4.229605 1.155367 -0.279228 15 6 0 5.563027 1.053668 0.081578 16 6 0 6.040791 -0.119968 0.655279 17 6 0 5.182176 -1.191100 0.865338 18 6 0 3.849815 -1.095718 0.488070 19 1 0 3.180528 -1.928609 0.668482 20 1 0 5.550445 -2.100505 1.324393 21 1 0 7.082781 -0.197894 0.940281 22 1 0 6.232679 1.889336 -0.081012 23 1 0 3.832643 2.065194 -0.712783 24 8 0 1.477770 1.367509 -0.623004 25 1 0 1.787491 -1.835456 -1.029203 26 1 0 -0.397496 -2.273394 -0.998233 27 1 0 -0.523253 1.475075 -0.239466 28 1 0 -2.658270 2.590233 0.364663 29 8 0 -5.027049 1.131382 0.532879 30 1 0 -6.609759 0.065080 -0.247726 31 1 0 -6.232103 -0.241129 1.490074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5137696 0.1325961 0.1256310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1246.5698488438 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.28D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 7.03D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002651 0.000302 0.000681 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465800563 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174748 0.000437831 -0.000086078 2 8 0.000067424 -0.000079934 0.000012403 3 6 -0.000080708 -0.000049105 0.000020892 4 6 0.000103560 0.000205717 0.000192647 5 6 -0.000086909 -0.000054003 -0.000043495 6 6 -0.000006819 -0.000521456 0.000026985 7 6 0.000138195 0.000223478 -0.000044431 8 6 -0.000027704 0.000239877 0.000048817 9 1 0.000017817 -0.000071984 -0.000082034 10 6 -0.000223859 0.000038466 0.000135712 11 6 0.000703993 0.000138305 0.000451801 12 6 0.000457791 -0.002506840 0.000304427 13 6 -0.000929472 0.001088391 0.000305429 14 6 0.000179610 -0.000045213 -0.000106252 15 6 -0.000032424 0.000014017 0.000009948 16 6 -0.000241150 -0.000153703 -0.000039896 17 6 0.000408212 0.000120582 0.000116098 18 6 -0.000070875 -0.000219395 -0.000536911 19 1 0.000464485 -0.000119561 -0.000054651 20 1 0.000059631 -0.000221952 -0.000322941 21 1 -0.000052473 0.000070572 -0.000023969 22 1 -0.000249249 0.000147348 0.000145963 23 1 -0.000137726 0.000133554 0.000347782 24 8 -0.000754368 0.001042182 -0.000109102 25 1 -0.000063021 0.000554666 -0.000550955 26 1 0.000342393 -0.000153887 -0.000395160 27 1 0.000087007 0.000106829 0.000253692 28 1 -0.000027764 -0.000037905 0.000015943 29 8 -0.000031581 -0.000129873 -0.000104716 30 1 0.000132608 0.000042840 0.000085739 31 1 0.000028125 -0.000239843 0.000026314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506840 RMS 0.000393412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001195690 RMS 0.000282693 Search for a local minimum. Step number 9 out of a maximum of 170 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 4 5 6 7 8 9 DE= -6.72D-05 DEPred=-5.31D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.7021D+00 4.0821D-01 Trust test= 1.27D+00 RLast= 1.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00763 0.01328 0.01500 0.01699 Eigenvalues --- 0.01760 0.01937 0.01991 0.02031 0.02136 Eigenvalues --- 0.02142 0.02179 0.02207 0.02212 0.02222 Eigenvalues --- 0.02225 0.02238 0.02244 0.02253 0.02270 Eigenvalues --- 0.02285 0.02334 0.02357 0.02405 0.02704 Eigenvalues --- 0.07753 0.08763 0.10049 0.11796 0.12023 Eigenvalues --- 0.15818 0.15985 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16017 0.16112 0.16123 Eigenvalues --- 0.21793 0.22007 0.22076 0.22460 0.23456 Eigenvalues --- 0.23610 0.23833 0.24429 0.24647 0.24939 Eigenvalues --- 0.24986 0.25008 0.27142 0.31666 0.34430 Eigenvalues --- 0.34616 0.34710 0.34851 0.35480 0.35510 Eigenvalues --- 0.35639 0.35640 0.35651 0.35726 0.35853 Eigenvalues --- 0.35874 0.36339 0.36509 0.37685 0.40405 Eigenvalues --- 0.41010 0.42355 0.42376 0.42970 0.45336 Eigenvalues --- 0.46098 0.46443 0.47429 0.48048 0.48428 Eigenvalues --- 0.48828 0.49270 0.50967 0.51877 0.53016 Eigenvalues --- 0.83782 0.97138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.92706363D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.94094 -1.72180 -0.45905 -0.05951 0.29942 Iteration 1 RMS(Cart)= 0.20362137 RMS(Int)= 0.00575510 Iteration 2 RMS(Cart)= 0.01674852 RMS(Int)= 0.00005695 Iteration 3 RMS(Cart)= 0.00005207 RMS(Int)= 0.00005348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69087 0.00004 0.00028 -0.00003 0.00024 2.69110 R2 2.69625 0.00001 -0.00025 -0.00002 -0.00027 2.69598 R3 2.06084 -0.00014 -0.00068 -0.00010 -0.00078 2.06005 R4 2.06362 -0.00023 -0.00018 0.00014 -0.00003 2.06359 R5 2.58483 -0.00005 -0.00006 -0.00013 -0.00018 2.58465 R6 2.61769 0.00002 -0.00074 -0.00012 -0.00085 2.61684 R7 2.58123 -0.00003 0.00058 0.00047 0.00104 2.58228 R8 2.59473 -0.00003 0.00017 -0.00052 -0.00035 2.59438 R9 2.57281 0.00008 0.00104 0.00039 0.00143 2.57423 R10 2.63877 -0.00001 0.00023 0.00029 0.00052 2.63929 R11 2.04322 -0.00003 -0.00008 -0.00005 -0.00013 2.04309 R12 2.64171 -0.00032 -0.00125 -0.00054 -0.00179 2.63991 R13 2.03662 0.00010 0.00057 -0.00019 0.00038 2.03700 R14 2.67568 0.00000 -0.00162 -0.00057 -0.00220 2.67349 R15 2.76688 -0.00030 0.00094 0.00160 0.00254 2.76943 R16 2.04542 -0.00007 -0.00017 0.00000 -0.00017 2.04525 R17 2.54300 -0.00027 -0.00397 -0.00077 -0.00474 2.53826 R18 2.05724 -0.00047 -0.00099 -0.00031 -0.00130 2.05593 R19 2.79880 -0.00097 0.00271 0.00248 0.00519 2.80399 R20 2.04986 -0.00066 -0.00022 -0.00043 -0.00064 2.04922 R21 2.83923 -0.00031 -0.00232 -0.00017 -0.00249 2.83674 R22 2.29585 -0.00025 -0.00100 -0.00080 -0.00180 2.29405 R23 2.63379 -0.00007 -0.00080 -0.00024 -0.00105 2.63275 R24 2.63461 -0.00073 -0.00035 -0.00017 -0.00052 2.63409 R25 2.61748 -0.00012 0.00018 -0.00010 0.00008 2.61756 R26 2.04696 -0.00039 -0.00061 -0.00022 -0.00083 2.04613 R27 2.62856 -0.00036 -0.00089 -0.00028 -0.00117 2.62739 R28 2.04686 -0.00030 -0.00038 -0.00041 -0.00080 2.04606 R29 2.62439 -0.00056 0.00005 -0.00092 -0.00087 2.62351 R30 2.04671 -0.00004 0.00002 -0.00006 -0.00004 2.04667 R31 2.62299 -0.00004 -0.00107 -0.00002 -0.00109 2.62190 R32 2.04699 -0.00039 -0.00078 -0.00018 -0.00096 2.04604 R33 2.04772 -0.00048 -0.00075 -0.00089 -0.00164 2.04608 A1 1.88165 -0.00001 -0.00019 0.00023 -0.00001 1.88165 A2 1.91062 -0.00005 -0.00011 -0.00245 -0.00255 1.90807 A3 1.91117 0.00004 0.00077 0.00075 0.00153 1.91269 A4 1.90687 -0.00008 -0.00077 -0.00157 -0.00233 1.90454 A5 1.90559 0.00009 0.00038 0.00234 0.00273 1.90833 A6 1.94677 0.00001 -0.00009 0.00069 0.00060 1.94737 A7 1.85565 0.00003 -0.00015 -0.00029 -0.00047 1.85517 A8 1.91310 0.00000 0.00028 0.00016 0.00042 1.91352 A9 2.24397 0.00005 -0.00043 -0.00017 -0.00059 2.24338 A10 2.12605 -0.00005 0.00011 -0.00001 0.00009 2.12614 A11 2.12303 0.00005 -0.00023 -0.00008 -0.00033 2.12270 A12 1.91480 0.00000 -0.00022 -0.00001 -0.00026 1.91454 A13 2.24527 -0.00005 0.00040 0.00003 0.00042 2.24569 A14 2.04940 -0.00003 0.00001 0.00002 0.00003 2.04942 A15 2.11556 0.00001 0.00011 -0.00003 0.00008 2.11564 A16 2.11817 0.00002 -0.00013 0.00002 -0.00010 2.11807 A17 2.12442 -0.00004 -0.00050 0.00004 -0.00048 2.12395 A18 2.07862 0.00024 -0.00101 0.00018 -0.00083 2.07779 A19 2.07981 -0.00020 0.00151 -0.00024 0.00126 2.08107 A20 2.08229 0.00018 0.00105 0.00009 0.00113 2.08342 A21 2.19294 -0.00067 -0.00432 -0.00063 -0.00495 2.18799 A22 2.00795 0.00049 0.00327 0.00053 0.00380 2.01175 A23 2.06113 -0.00010 -0.00048 -0.00011 -0.00061 2.06052 A24 2.10725 0.00003 0.00029 0.00015 0.00043 2.10768 A25 2.11479 0.00007 0.00017 -0.00005 0.00012 2.11491 A26 2.36867 -0.00101 -0.01169 -0.00331 -0.01505 2.35362 A27 1.94365 0.00045 0.00482 0.00076 0.00553 1.94918 A28 1.96985 0.00055 0.00644 0.00221 0.00859 1.97844 A29 2.29260 -0.00120 -0.00476 -0.00080 -0.00586 2.28674 A30 2.00860 0.00055 0.00699 0.00131 0.00799 2.01659 A31 1.98194 0.00065 -0.00193 -0.00034 -0.00257 1.97937 A32 2.03605 -0.00017 -0.00124 0.00257 0.00152 2.03757 A33 2.16446 -0.00042 -0.00532 -0.00165 -0.00677 2.15769 A34 2.08088 0.00067 0.00584 -0.00042 0.00562 2.08650 A35 2.06055 0.00007 0.00204 0.00029 0.00232 2.06287 A36 2.13639 0.00011 -0.00253 0.00018 -0.00236 2.13403 A37 2.08580 -0.00018 0.00066 -0.00068 -0.00003 2.08577 A38 2.09889 0.00004 -0.00092 0.00017 -0.00075 2.09815 A39 2.06813 -0.00008 0.00067 -0.00068 -0.00001 2.06812 A40 2.11616 0.00004 0.00025 0.00051 0.00076 2.11691 A41 2.09445 0.00003 0.00039 0.00017 0.00056 2.09501 A42 2.09373 0.00010 0.00079 0.00111 0.00190 2.09563 A43 2.09501 -0.00013 -0.00119 -0.00128 -0.00246 2.09254 A44 2.09532 -0.00011 0.00024 -0.00010 0.00014 2.09546 A45 2.09403 0.00010 -0.00025 0.00028 0.00003 2.09406 A46 2.09383 0.00000 0.00001 -0.00018 -0.00018 2.09365 A47 2.09365 0.00008 -0.00051 -0.00010 -0.00060 2.09305 A48 2.09605 -0.00001 0.00009 -0.00011 -0.00003 2.09602 A49 2.09349 -0.00007 0.00042 0.00021 0.00062 2.09412 A50 2.09805 0.00014 0.00019 0.00053 0.00073 2.09878 A51 2.09638 -0.00003 -0.00220 -0.00096 -0.00317 2.09321 A52 2.08841 -0.00011 0.00206 0.00039 0.00244 2.09085 A53 1.85836 -0.00002 -0.00019 -0.00045 -0.00069 1.85767 D1 0.04481 0.00008 0.00862 0.00629 0.01491 0.05973 D2 2.11738 -0.00006 0.00753 0.00317 0.01070 2.12808 D3 -2.02653 -0.00005 0.00784 0.00293 0.01078 -2.01575 D4 -0.04537 -0.00008 -0.00911 -0.00749 -0.01659 -0.06196 D5 -2.12033 0.00003 -0.00844 -0.00380 -0.01224 -2.13257 D6 2.02953 0.00001 -0.00808 -0.00515 -0.01324 2.01630 D7 -0.02763 -0.00004 -0.00493 -0.00275 -0.00768 -0.03530 D8 3.12648 -0.00006 -0.00069 -0.00089 -0.00158 3.12490 D9 -3.12907 0.00003 0.00320 0.00307 0.00626 -3.12281 D10 -0.00076 -0.00001 -0.00080 -0.00201 -0.00280 -0.00357 D11 0.00101 0.00005 -0.00071 0.00136 0.00064 0.00165 D12 3.12932 0.00001 -0.00470 -0.00372 -0.00842 3.12090 D13 3.13361 0.00007 -0.00023 0.00233 0.00210 3.13572 D14 -0.01362 0.00001 -0.00462 -0.00028 -0.00489 -0.01851 D15 0.00589 0.00004 0.00447 0.00439 0.00886 0.01475 D16 -3.14135 -0.00001 0.00008 0.00178 0.00186 -3.13948 D17 -0.00208 -0.00009 -0.00169 -0.00492 -0.00662 -0.00869 D18 3.12808 -0.00002 -0.00201 -0.00406 -0.00607 3.12201 D19 -3.12766 -0.00004 0.00313 0.00119 0.00432 -3.12334 D20 0.00249 0.00002 0.00281 0.00205 0.00487 0.00736 D21 0.02878 0.00006 0.00617 0.00586 0.01202 0.04080 D22 -3.12729 0.00001 0.00180 0.00033 0.00213 -3.12516 D23 -0.00395 0.00004 0.00021 0.00276 0.00298 -0.00097 D24 3.10959 0.00015 -0.00018 0.00136 0.00119 3.11077 D25 -3.13408 -0.00003 0.00052 0.00190 0.00243 -3.13166 D26 -0.02055 0.00009 0.00013 0.00050 0.00064 -0.01991 D27 0.01086 0.00005 0.00357 0.00286 0.00643 0.01729 D28 -3.13267 0.00013 0.00147 -0.00166 -0.00017 -3.13284 D29 -3.10266 -0.00007 0.00400 0.00426 0.00826 -3.09440 D30 0.03700 0.00001 0.00190 -0.00026 0.00165 0.03865 D31 -0.01157 -0.00009 -0.00580 -0.00637 -0.01218 -0.02375 D32 3.13569 -0.00004 -0.00140 -0.00375 -0.00515 3.13054 D33 3.13176 -0.00016 -0.00392 -0.00231 -0.00621 3.12554 D34 -0.00417 -0.00011 0.00048 0.00032 0.00081 -0.00335 D35 0.17281 0.00027 0.06427 0.06538 0.12964 0.30245 D36 -3.02256 0.00021 0.05318 0.05658 0.10976 -2.91280 D37 -2.97065 0.00035 0.06226 0.06102 0.12328 -2.84737 D38 0.11717 0.00028 0.05117 0.05222 0.10340 0.22056 D39 -0.06142 0.00012 0.01105 0.01369 0.02480 -0.03662 D40 3.09071 -0.00025 -0.01256 -0.00925 -0.02188 3.06883 D41 3.13453 0.00019 0.02231 0.02263 0.04500 -3.10365 D42 0.00348 -0.00018 -0.00130 -0.00032 -0.00167 0.00180 D43 2.74877 -0.00082 -0.10842 -0.06896 -0.17728 2.57149 D44 -0.45782 0.00043 -0.11005 -0.05999 -0.17000 -0.62782 D45 -0.40323 -0.00045 -0.08501 -0.04629 -0.13134 -0.53457 D46 2.67336 0.00080 -0.08664 -0.03731 -0.12405 2.54931 D47 2.75367 0.00062 0.02793 0.02379 0.05175 2.80542 D48 -0.42008 0.00062 0.03348 0.01585 0.04935 -0.37072 D49 -0.32619 -0.00052 0.02996 0.01532 0.04526 -0.28093 D50 2.78325 -0.00053 0.03551 0.00738 0.04286 2.82611 D51 3.12971 -0.00002 0.00142 -0.00615 -0.00473 3.12499 D52 -0.01226 -0.00001 0.00128 -0.00428 -0.00300 -0.01526 D53 0.01931 -0.00002 -0.00390 0.00154 -0.00235 0.01696 D54 -3.12266 -0.00001 -0.00404 0.00341 -0.00063 -3.12329 D55 -3.11376 0.00000 -0.00347 0.00528 0.00180 -3.11196 D56 -0.00047 0.00003 -0.00163 0.00352 0.00189 0.00142 D57 -0.00477 0.00000 0.00218 -0.00276 -0.00058 -0.00535 D58 3.10852 0.00003 0.00402 -0.00452 -0.00049 3.10803 D59 -0.01765 0.00003 0.00316 0.00058 0.00375 -0.01390 D60 3.12661 0.00004 0.00322 0.00166 0.00488 3.13149 D61 3.12433 0.00002 0.00332 -0.00134 0.00198 3.12630 D62 -0.01460 0.00003 0.00337 -0.00026 0.00311 -0.01149 D63 0.00137 -0.00002 -0.00069 -0.00152 -0.00222 -0.00085 D64 -3.13805 0.00002 -0.00141 0.00156 0.00014 -3.13791 D65 3.14029 -0.00003 -0.00074 -0.00260 -0.00334 3.13695 D66 0.00087 0.00001 -0.00146 0.00048 -0.00098 -0.00011 D67 0.01313 0.00000 -0.00101 0.00030 -0.00070 0.01243 D68 -3.12706 -0.00002 -0.00128 0.00191 0.00063 -3.12644 D69 -3.13063 -0.00004 -0.00029 -0.00277 -0.00307 -3.13370 D70 0.01236 -0.00005 -0.00056 -0.00117 -0.00173 0.01062 D71 -0.01139 0.00001 0.00025 0.00185 0.00210 -0.00929 D72 -3.12481 -0.00002 -0.00152 0.00361 0.00210 -3.12271 D73 3.12881 0.00002 0.00052 0.00024 0.00077 3.12958 D74 0.01539 0.00000 -0.00124 0.00201 0.00077 0.01616 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.740913 0.001800 NO RMS Displacement 0.210966 0.001200 NO Predicted change in Energy=-1.047757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149309 0.813284 0.265609 2 8 0 0.138745 0.452122 1.643080 3 6 0 1.429115 0.134014 1.966284 4 6 0 2.229744 0.237717 0.841193 5 6 0 3.571622 -0.049298 0.883684 6 6 0 4.106804 -0.442093 2.112475 7 6 0 3.315710 -0.540896 3.259631 8 6 0 1.932375 -0.256718 3.175139 9 1 0 1.290528 -0.333834 4.043158 10 6 0 3.793549 -0.933719 4.588203 11 6 0 4.998232 -1.010055 5.177332 12 6 0 6.359180 -0.744397 4.649194 13 6 0 7.363968 -0.192312 5.618224 14 6 0 8.715907 -0.309282 5.302695 15 6 0 9.678049 0.203013 6.157379 16 6 0 9.296153 0.851196 7.326611 17 6 0 7.950213 0.986839 7.638750 18 6 0 6.986540 0.461764 6.789843 19 1 0 5.937026 0.584009 7.026263 20 1 0 7.651837 1.503814 8.542068 21 1 0 10.049085 1.254437 7.992561 22 1 0 10.728381 0.102542 5.914460 23 1 0 8.989987 -0.805338 4.380094 24 8 0 6.701907 -1.002804 3.513648 25 1 0 4.989060 -1.283186 6.226730 26 1 0 2.969146 -1.159164 5.261388 27 1 0 5.151522 -0.701429 2.169454 28 1 0 4.187083 0.016583 -0.002752 29 8 0 1.474230 0.618690 -0.226382 30 1 0 -0.534083 0.164612 -0.282653 31 1 0 -0.124504 1.865192 0.160805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424070 0.000000 3 C 2.234191 1.367738 0.000000 4 C 2.234007 2.249726 1.384771 0.000000 5 C 3.583056 3.551443 2.407480 1.372887 0.000000 6 C 4.544079 4.094562 2.742861 2.366781 1.396651 7 C 4.563340 3.700329 2.384846 2.763042 2.439730 8 C 3.576254 2.463081 1.366482 2.404204 2.825051 9 H 4.109518 2.775735 2.133423 3.385465 3.907253 10 C 5.917544 4.894067 3.688504 4.225852 3.815090 11 C 7.138743 6.184134 4.935415 5.293729 4.625331 12 C 7.759168 7.011575 5.681122 5.702426 4.736318 13 C 9.039525 8.271693 6.976076 7.026037 6.067801 14 C 10.000949 9.356293 8.026549 7.891420 6.786672 15 C 11.219727 10.556480 9.252835 9.150971 8.072420 16 C 11.555256 10.785170 9.546609 9.610990 8.665590 17 C 10.735336 9.861694 8.684981 8.915813 8.116437 18 C 9.457110 8.566304 7.366079 7.619956 6.841459 19 H 8.902622 7.913035 6.791697 7.219345 6.612676 20 H 11.192164 10.254201 9.156394 9.502924 8.815393 21 H 12.566065 11.797223 10.577110 10.645087 9.705328 22 H 12.013802 11.423978 10.102744 9.898643 8.749340 23 H 9.884661 9.349703 7.992224 7.701472 6.492701 24 O 7.535547 6.977888 5.611508 5.355478 4.198162 25 H 7.959481 6.895411 5.730014 6.239469 5.663898 26 H 6.066287 4.868220 3.860274 4.694263 4.556212 27 H 5.562473 5.170655 3.820413 3.344107 2.138822 28 H 4.124363 4.391753 3.390764 2.142970 1.081158 29 O 1.426653 2.303509 2.246048 1.362225 2.465260 30 H 1.090133 2.060050 2.985431 2.984479 4.273513 31 H 1.092002 2.064753 2.944566 2.941784 4.224829 6 7 8 9 10 6 C 0.000000 7 C 1.396982 0.000000 8 C 2.427294 1.414748 0.000000 9 H 3.416235 2.181319 1.082299 0.000000 10 C 2.543433 1.465518 2.432909 2.630978 0.000000 11 C 3.242002 2.593948 3.738419 3.935822 1.343192 12 C 3.405808 3.351866 4.691191 5.121237 2.573330 13 C 4.791846 4.698176 5.956090 6.275948 3.789264 14 C 5.607047 5.778397 7.109540 7.531486 5.012986 15 C 6.914925 7.030626 8.312675 8.666524 6.195306 16 C 7.469214 7.365048 8.525691 8.733578 6.400270 17 C 6.881377 6.556621 7.595040 7.682698 5.502021 18 C 5.566651 5.190637 6.255149 6.373524 4.121867 19 H 5.343024 4.724852 5.619182 5.597436 3.583592 20 H 7.595622 7.133511 8.038386 8.005210 6.038295 21 H 8.530201 8.423906 9.558877 9.738208 7.450464 22 H 7.654868 7.899988 9.219689 9.631472 7.136154 23 H 5.396251 5.789887 7.180723 7.721238 5.202189 24 O 3.002040 3.426983 4.839387 5.478222 3.101289 25 H 4.291026 3.486369 4.439500 4.398680 2.058189 26 H 3.424048 2.123533 2.498347 2.232266 1.087953 27 H 1.077932 2.141135 3.401775 4.307338 2.783594 28 H 2.165875 3.422458 3.906071 4.988207 4.704765 29 O 3.677765 4.109498 3.542115 4.378358 5.565019 30 H 5.257619 5.278866 4.268168 4.721260 6.607569 31 H 5.199668 5.217956 4.221311 4.680887 6.541170 11 12 13 14 15 11 C 0.000000 12 C 1.483807 0.000000 13 C 2.541612 1.501138 0.000000 14 C 3.785221 2.484059 1.393191 0.000000 15 C 4.932819 3.766576 2.408722 1.385153 0.000000 16 C 5.153229 4.282556 2.782235 2.404087 1.390356 17 C 4.331322 3.803420 2.411764 2.779095 2.407127 18 C 2.952932 2.535898 1.393900 2.407660 2.776901 19 H 2.615514 2.755600 2.149746 3.389813 3.859452 20 H 4.968159 4.677594 3.392429 3.861749 3.388858 21 H 6.210036 5.365523 3.865283 3.384961 2.147336 22 H 5.883522 4.626891 3.390276 2.143341 1.082729 23 H 4.075734 2.645237 2.133708 1.082767 2.156141 24 O 2.381261 1.213961 2.350418 2.781700 4.159415 25 H 1.084398 2.157809 2.683370 3.961277 4.919372 26 H 2.036293 3.469747 4.514044 5.809411 6.904180 27 H 3.027554 2.758514 4.128939 4.761913 6.100083 28 H 5.342773 5.190154 6.460000 6.983137 8.254252 29 O 6.653685 7.035054 8.337035 9.158258 10.403260 30 H 7.861157 8.524464 9.865442 10.815868 12.073240 31 H 7.724961 8.306248 9.491784 10.455632 11.610848 16 17 18 19 20 16 C 0.000000 17 C 1.388302 0.000000 18 C 2.402933 1.387448 0.000000 19 H 3.383095 2.142507 1.082736 0.000000 20 H 2.146397 1.082717 2.144477 2.466634 0.000000 21 H 1.083051 2.145240 3.384382 4.276942 2.472033 22 H 2.146143 3.387236 3.859625 4.942165 4.281706 23 H 3.394084 3.861589 3.380272 4.272361 4.944174 24 O 4.970525 4.746937 3.599921 3.929565 5.698291 25 H 4.931164 3.989391 2.711434 2.241497 4.496504 26 H 6.952533 5.921842 4.593804 3.868042 6.307290 27 H 6.795946 6.371509 5.105713 5.085072 7.192001 28 H 8.973223 8.572928 7.360332 7.265764 9.339718 29 O 10.875855 10.194812 8.923990 8.515785 10.762527 30 H 12.450134 11.636493 10.328033 9.770947 12.111088 31 H 11.879636 11.040482 9.822460 9.247600 11.438866 21 22 23 24 25 21 H 0.000000 22 H 2.471196 0.000000 23 H 4.291186 2.490088 0.000000 24 O 6.029876 4.816449 2.454594 0.000000 25 H 5.929718 5.912492 4.432361 3.220757 0.000000 26 H 7.963060 7.888227 6.095277 4.124627 2.242168 27 H 7.856215 6.765560 4.430750 2.073977 4.101990 28 H 9.991015 8.820961 6.553837 4.441684 6.413970 29 O 11.894677 11.118257 8.929394 6.629153 7.590376 30 H 13.478514 12.855005 10.648471 8.254351 8.658712 31 H 12.853457 12.409537 10.392694 8.128152 8.535588 26 27 28 29 30 26 H 0.000000 27 H 3.812131 0.000000 28 H 5.529640 2.482773 0.000000 29 O 5.959123 4.583144 2.787851 0.000000 30 H 6.690395 6.252116 4.731772 2.059776 0.000000 31 H 6.688299 6.201505 4.694027 2.063888 1.804545 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.689572 -0.101803 0.756812 2 8 0 -4.859239 -1.169224 0.310564 3 6 0 -3.632663 -0.620421 0.055549 4 6 0 -3.678188 0.745309 0.279822 5 6 0 -2.581004 1.545112 0.076543 6 6 0 -1.406032 0.927150 -0.357276 7 6 0 -1.339621 -0.450774 -0.577437 8 6 0 -2.495190 -1.241974 -0.377001 9 1 0 -2.479323 -2.310452 -0.548683 10 6 0 -0.149859 -1.182437 -1.021146 11 6 0 1.166450 -0.917514 -1.057364 12 6 0 1.926169 0.297834 -0.673388 13 6 0 3.305371 0.085609 -0.120054 14 6 0 4.191584 1.160545 -0.131011 15 6 0 5.468125 1.016859 0.387108 16 6 0 5.863902 -0.197892 0.935588 17 6 0 4.980170 -1.268168 0.965735 18 6 0 3.706074 -1.128862 0.434431 19 1 0 3.012537 -1.959342 0.474783 20 1 0 5.283076 -2.210088 1.405407 21 1 0 6.861089 -0.308248 1.343558 22 1 0 6.158097 1.851070 0.368901 23 1 0 3.857400 2.101288 -0.550187 24 8 0 1.514608 1.427943 -0.838227 25 1 0 1.798100 -1.731562 -1.395396 26 1 0 -0.395325 -2.193231 -1.340023 27 1 0 -0.536888 1.534036 -0.552765 28 1 0 -2.628873 2.613299 0.236508 29 8 0 -4.930711 1.103696 0.677821 30 1 0 -6.557004 -0.021322 0.101469 31 1 0 -5.984444 -0.276207 1.793684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3256251 0.1370280 0.1309445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1250.2812022142 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.65D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 8.53D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016851 0.000987 0.001161 Ang= -1.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466000529 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238130 -0.000305344 -0.000251012 2 8 -0.000058524 0.000055919 -0.000075786 3 6 -0.000000081 -0.000162991 0.000555516 4 6 0.000223467 -0.000187382 -0.000094709 5 6 -0.000199221 0.000237059 -0.000239313 6 6 0.000196833 -0.000441795 0.000091300 7 6 0.000188863 0.000365476 -0.000258325 8 6 -0.000089820 0.000632600 0.000085063 9 1 -0.000064794 -0.000176789 -0.000025379 10 6 -0.000214093 -0.000008300 -0.000040490 11 6 0.001060153 0.000745240 0.000612239 12 6 -0.000283808 -0.002513091 -0.000280903 13 6 -0.000773689 0.001043342 0.000392185 14 6 0.000440869 -0.000074438 -0.000031078 15 6 0.000346268 -0.000075887 -0.000111128 16 6 -0.000244752 0.000146144 0.000207700 17 6 0.000582636 0.000178575 0.000278234 18 6 -0.000506803 -0.000485626 -0.000970762 19 1 -0.000020206 0.000117251 0.000386078 20 1 -0.000039624 -0.000056761 -0.000026560 21 1 -0.000035802 0.000043863 0.000020965 22 1 -0.000077652 -0.000157902 -0.000208444 23 1 -0.000050686 -0.000018472 0.000047745 24 8 -0.000706433 0.001200312 -0.000584579 25 1 -0.000203272 0.000291906 0.000144082 26 1 0.000115236 -0.000526653 -0.000167588 27 1 0.000356499 -0.000135427 0.000498648 28 1 -0.000006743 -0.000055560 -0.000051701 29 8 -0.000019229 0.000202732 0.000009733 30 1 -0.000344304 0.000146645 -0.000149222 31 1 0.000190586 -0.000024646 0.000237490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513091 RMS 0.000442365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003327568 RMS 0.000539162 Search for a local minimum. Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.00D-04 DEPred=-1.05D-04 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.7021D+00 1.2099D+00 Trust test= 1.91D+00 RLast= 4.03D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00744 0.01341 0.01553 0.01693 Eigenvalues --- 0.01757 0.01932 0.01979 0.02069 0.02122 Eigenvalues --- 0.02143 0.02193 0.02211 0.02212 0.02222 Eigenvalues --- 0.02230 0.02238 0.02246 0.02253 0.02265 Eigenvalues --- 0.02286 0.02338 0.02355 0.02436 0.02706 Eigenvalues --- 0.07179 0.08288 0.10045 0.11810 0.12019 Eigenvalues --- 0.15832 0.15956 0.15991 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16041 0.16098 0.16304 Eigenvalues --- 0.21731 0.22058 0.22105 0.22468 0.23447 Eigenvalues --- 0.23579 0.23832 0.24508 0.24650 0.24932 Eigenvalues --- 0.24995 0.25849 0.26931 0.31490 0.33736 Eigenvalues --- 0.34608 0.34743 0.34840 0.35436 0.35509 Eigenvalues --- 0.35565 0.35639 0.35645 0.35711 0.35806 Eigenvalues --- 0.35871 0.36362 0.37094 0.37697 0.40423 Eigenvalues --- 0.41027 0.42353 0.42407 0.42905 0.45328 Eigenvalues --- 0.46086 0.46193 0.47533 0.48062 0.48603 Eigenvalues --- 0.48867 0.49542 0.51020 0.51879 0.54692 Eigenvalues --- 0.89650 0.98343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.58799970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45344 -1.70445 0.57336 1.24622 -0.56857 Iteration 1 RMS(Cart)= 0.05170487 RMS(Int)= 0.00045411 Iteration 2 RMS(Cart)= 0.00097689 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69110 0.00009 -0.00008 0.00033 0.00026 2.69136 R2 2.69598 -0.00012 0.00012 -0.00073 -0.00061 2.69538 R3 2.06005 0.00021 0.00019 0.00010 0.00029 2.06034 R4 2.06359 -0.00010 -0.00010 -0.00031 -0.00041 2.06317 R5 2.58465 0.00008 -0.00012 0.00049 0.00037 2.58503 R6 2.61684 0.00046 0.00053 0.00015 0.00067 2.61751 R7 2.58228 -0.00007 -0.00010 -0.00017 -0.00027 2.58200 R8 2.59438 -0.00010 -0.00011 -0.00035 -0.00047 2.59391 R9 2.57423 0.00003 -0.00030 0.00076 0.00046 2.57470 R10 2.63929 0.00010 -0.00013 0.00077 0.00064 2.63993 R11 2.04309 0.00004 -0.00001 0.00008 0.00007 2.04316 R12 2.63991 -0.00024 -0.00012 -0.00042 -0.00055 2.63937 R13 2.03700 0.00041 0.00054 -0.00055 -0.00001 2.03698 R14 2.67349 0.00002 0.00044 -0.00053 -0.00009 2.67339 R15 2.76943 -0.00044 -0.00109 0.00163 0.00054 2.76996 R16 2.04525 0.00003 -0.00001 0.00001 0.00000 2.04524 R17 2.53826 -0.00055 0.00037 -0.00057 -0.00020 2.53807 R18 2.05593 -0.00008 -0.00003 -0.00085 -0.00089 2.05505 R19 2.80399 -0.00111 -0.00187 -0.00043 -0.00229 2.80170 R20 2.04922 0.00007 -0.00041 -0.00040 -0.00080 2.04841 R21 2.83674 0.00000 0.00070 -0.00122 -0.00052 2.83621 R22 2.29405 0.00009 0.00019 -0.00065 -0.00046 2.29359 R23 2.63275 0.00042 0.00050 -0.00016 0.00035 2.63309 R24 2.63409 -0.00030 -0.00031 -0.00086 -0.00117 2.63292 R25 2.61756 -0.00009 -0.00017 -0.00002 -0.00019 2.61737 R26 2.04613 -0.00005 -0.00004 -0.00061 -0.00065 2.04548 R27 2.62739 0.00030 0.00030 -0.00049 -0.00019 2.62720 R28 2.04606 -0.00002 -0.00011 -0.00033 -0.00043 2.04563 R29 2.62351 -0.00006 -0.00050 -0.00026 -0.00076 2.62275 R30 2.04667 0.00001 -0.00005 0.00005 0.00000 2.04667 R31 2.62190 0.00059 0.00044 0.00099 0.00143 2.62332 R32 2.04604 -0.00003 0.00002 -0.00075 -0.00073 2.04531 R33 2.04608 0.00012 -0.00013 -0.00051 -0.00065 2.04543 A1 1.88165 0.00008 0.00013 -0.00033 -0.00019 1.88145 A2 1.90807 0.00012 -0.00062 0.00245 0.00182 1.90989 A3 1.91269 -0.00026 -0.00021 -0.00213 -0.00235 1.91034 A4 1.90454 0.00020 -0.00034 0.00302 0.00267 1.90722 A5 1.90833 -0.00011 0.00067 -0.00195 -0.00128 1.90705 A6 1.94737 -0.00003 0.00037 -0.00101 -0.00064 1.94672 A7 1.85517 0.00007 -0.00004 0.00027 0.00023 1.85541 A8 1.91352 -0.00020 -0.00008 -0.00087 -0.00094 1.91258 A9 2.24338 0.00016 0.00014 0.00051 0.00065 2.24403 A10 2.12614 0.00005 -0.00006 0.00037 0.00032 2.12646 A11 2.12270 0.00017 0.00044 -0.00008 0.00036 2.12306 A12 1.91454 0.00004 0.00001 0.00029 0.00031 1.91485 A13 2.24569 -0.00021 -0.00048 -0.00012 -0.00060 2.24509 A14 2.04942 -0.00022 -0.00033 -0.00021 -0.00054 2.04889 A15 2.11564 0.00009 0.00009 0.00010 0.00019 2.11584 A16 2.11807 0.00012 0.00025 0.00012 0.00037 2.11844 A17 2.12395 -0.00008 -0.00009 -0.00022 -0.00031 2.12364 A18 2.07779 0.00053 0.00178 0.00083 0.00259 2.08038 A19 2.08107 -0.00044 -0.00167 -0.00044 -0.00213 2.07895 A20 2.08342 0.00052 0.00062 0.00053 0.00115 2.08457 A21 2.18799 -0.00189 -0.00248 -0.00068 -0.00316 2.18483 A22 2.01175 0.00136 0.00187 0.00017 0.00203 2.01378 A23 2.06052 -0.00044 -0.00064 -0.00047 -0.00110 2.05942 A24 2.10768 0.00020 0.00022 0.00024 0.00047 2.10816 A25 2.11491 0.00024 0.00040 0.00020 0.00061 2.11552 A26 2.35362 -0.00315 -0.00372 -0.00310 -0.00678 2.34684 A27 1.94918 0.00163 0.00206 0.00114 0.00325 1.95243 A28 1.97844 0.00152 0.00164 0.00193 0.00362 1.98206 A29 2.28674 -0.00333 -0.00556 -0.00238 -0.00778 2.27896 A30 2.01659 0.00148 0.00059 0.00287 0.00362 2.02021 A31 1.97937 0.00184 0.00446 -0.00075 0.00387 1.98324 A32 2.03757 0.00017 0.00190 -0.00160 0.00018 2.03775 A33 2.15769 -0.00047 -0.00039 0.00135 0.00083 2.15852 A34 2.08650 0.00036 -0.00084 0.00049 -0.00048 2.08602 A35 2.06287 -0.00042 -0.00073 -0.00191 -0.00264 2.06023 A36 2.13403 0.00038 0.00111 0.00205 0.00316 2.13720 A37 2.08577 0.00004 -0.00061 0.00017 -0.00044 2.08533 A38 2.09815 0.00020 0.00045 0.00089 0.00134 2.09949 A39 2.06812 -0.00014 -0.00039 -0.00046 -0.00085 2.06728 A40 2.11691 -0.00006 -0.00007 -0.00043 -0.00050 2.11642 A41 2.09501 -0.00018 -0.00013 -0.00057 -0.00070 2.09430 A42 2.09563 -0.00018 0.00026 -0.00168 -0.00142 2.09421 A43 2.09254 0.00036 -0.00013 0.00226 0.00212 2.09466 A44 2.09546 -0.00001 -0.00018 -0.00037 -0.00055 2.09491 A45 2.09406 0.00007 0.00033 0.00039 0.00071 2.09478 A46 2.09365 -0.00006 -0.00016 0.00000 -0.00016 2.09349 A47 2.09305 0.00017 0.00021 0.00114 0.00135 2.09439 A48 2.09602 -0.00002 0.00026 -0.00070 -0.00044 2.09558 A49 2.09412 -0.00015 -0.00047 -0.00043 -0.00090 2.09321 A50 2.09878 -0.00022 0.00021 -0.00118 -0.00097 2.09781 A51 2.09321 0.00049 0.00065 0.00281 0.00346 2.09667 A52 2.09085 -0.00027 -0.00092 -0.00154 -0.00247 2.08838 A53 1.85767 0.00001 -0.00007 -0.00020 -0.00026 1.85741 D1 0.05973 -0.00003 -0.00098 0.01266 0.01168 0.07140 D2 2.12808 0.00032 -0.00166 0.01744 0.01578 2.14386 D3 -2.01575 0.00019 -0.00174 0.01640 0.01465 -2.00110 D4 -0.06196 0.00007 0.00087 -0.01074 -0.00987 -0.07183 D5 -2.13257 -0.00023 0.00174 -0.01516 -0.01343 -2.14599 D6 2.01630 -0.00026 0.00107 -0.01459 -0.01352 2.00278 D7 -0.03530 -0.00001 0.00073 -0.00983 -0.00910 -0.04440 D8 3.12490 -0.00009 -0.00083 -0.01035 -0.01117 3.11372 D9 -3.12281 -0.00005 0.00026 -0.00063 -0.00037 -3.12318 D10 -0.00357 0.00005 -0.00019 0.00324 0.00305 -0.00052 D11 0.00165 0.00003 0.00169 -0.00014 0.00154 0.00319 D12 3.12090 0.00013 0.00124 0.00372 0.00496 3.12586 D13 3.13572 0.00009 0.00176 0.00293 0.00469 3.14040 D14 -0.01851 0.00012 0.00253 0.00090 0.00343 -0.01509 D15 0.01475 0.00000 0.00004 0.00237 0.00240 0.01715 D16 -3.13948 0.00003 0.00080 0.00033 0.00114 -3.13835 D17 -0.00869 -0.00003 -0.00238 -0.00018 -0.00257 -0.01126 D18 3.12201 0.00000 -0.00131 0.00179 0.00048 3.12249 D19 -3.12334 -0.00016 -0.00185 -0.00485 -0.00670 -3.13004 D20 0.00736 -0.00012 -0.00078 -0.00288 -0.00366 0.00370 D21 0.04080 -0.00007 -0.00044 0.00480 0.00436 0.04516 D22 -3.12516 0.00004 -0.00092 0.00902 0.00811 -3.11705 D23 -0.00097 0.00000 0.00147 -0.00182 -0.00036 -0.00133 D24 3.11077 0.00007 0.00199 0.00470 0.00670 3.11748 D25 -3.13166 -0.00004 0.00040 -0.00380 -0.00341 -3.13506 D26 -0.01991 0.00003 0.00092 0.00272 0.00365 -0.01626 D27 0.01729 0.00004 0.00018 0.00409 0.00427 0.02156 D28 -3.13284 0.00012 0.00124 0.00756 0.00880 -3.12404 D29 -3.09440 -0.00004 -0.00040 -0.00247 -0.00287 -3.09727 D30 0.03865 0.00003 0.00066 0.00100 0.00167 0.04032 D31 -0.02375 -0.00004 -0.00093 -0.00426 -0.00519 -0.02894 D32 3.13054 -0.00007 -0.00170 -0.00222 -0.00392 3.12662 D33 3.12554 -0.00009 -0.00190 -0.00738 -0.00927 3.11628 D34 -0.00335 -0.00012 -0.00267 -0.00534 -0.00800 -0.01136 D35 0.30245 0.00018 0.00367 0.03688 0.04055 0.34301 D36 -2.91280 0.00036 0.00619 0.03628 0.04246 -2.87034 D37 -2.84737 0.00025 0.00470 0.04022 0.04493 -2.80244 D38 0.22056 0.00043 0.00722 0.03963 0.04683 0.26740 D39 -0.03662 0.00011 0.00402 0.00201 0.00598 -0.03064 D40 3.06883 0.00006 0.00372 -0.00748 -0.00370 3.06513 D41 -3.10365 -0.00007 0.00149 0.00264 0.00407 -3.09958 D42 0.00180 -0.00012 0.00119 -0.00685 -0.00561 -0.00381 D43 2.57149 -0.00031 0.02057 -0.03544 -0.01495 2.55654 D44 -0.62782 0.00084 0.02779 -0.03054 -0.00279 -0.63061 D45 -0.53457 -0.00027 0.02068 -0.02617 -0.00544 -0.54001 D46 2.54931 0.00088 0.02790 -0.02127 0.00672 2.55603 D47 2.80542 0.00048 -0.01220 0.01388 0.00166 2.80708 D48 -0.37072 0.00053 -0.01945 0.02421 0.00475 -0.36598 D49 -0.28093 -0.00059 -0.01919 0.00916 -0.01002 -0.29095 D50 2.82611 -0.00054 -0.02644 0.01949 -0.00693 2.81918 D51 3.12499 0.00002 -0.00500 0.00443 -0.00059 3.12440 D52 -0.01526 0.00001 -0.00412 0.00259 -0.00154 -0.01680 D53 0.01696 -0.00004 0.00199 -0.00565 -0.00366 0.01330 D54 -3.12329 -0.00005 0.00287 -0.00749 -0.00461 -3.12790 D55 -3.11196 -0.00001 0.00590 -0.00514 0.00073 -3.11122 D56 0.00142 0.00003 0.00339 -0.00164 0.00174 0.00317 D57 -0.00535 0.00004 -0.00145 0.00528 0.00383 -0.00152 D58 3.10803 0.00007 -0.00396 0.00879 0.00484 3.11286 D59 -0.01390 0.00000 -0.00126 0.00278 0.00152 -0.01238 D60 3.13149 0.00000 -0.00053 0.00110 0.00058 3.13207 D61 3.12630 0.00001 -0.00217 0.00468 0.00250 3.12881 D62 -0.01149 0.00001 -0.00144 0.00300 0.00156 -0.00993 D63 -0.00085 0.00003 -0.00003 0.00051 0.00048 -0.00037 D64 -3.13791 0.00001 0.00180 -0.00200 -0.00020 -3.13811 D65 3.13695 0.00004 -0.00076 0.00217 0.00141 3.13836 D66 -0.00011 0.00001 0.00107 -0.00034 0.00073 0.00063 D67 0.01243 -0.00004 0.00056 -0.00087 -0.00031 0.01212 D68 -3.12644 -0.00005 0.00161 -0.00373 -0.00212 -3.12856 D69 -3.13370 -0.00001 -0.00127 0.00164 0.00037 -3.13333 D70 0.01062 -0.00002 -0.00022 -0.00122 -0.00144 0.00918 D71 -0.00929 0.00000 0.00019 -0.00204 -0.00185 -0.01115 D72 -3.12271 -0.00004 0.00266 -0.00561 -0.00296 -3.12566 D73 3.12958 0.00002 -0.00086 0.00082 -0.00005 3.12953 D74 0.01616 -0.00003 0.00160 -0.00275 -0.00115 0.01501 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.212853 0.001800 NO RMS Displacement 0.052010 0.001200 NO Predicted change in Energy=-5.512482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193049 0.885092 0.286455 2 8 0 0.170116 0.509822 1.660140 3 6 0 1.449175 0.145327 1.980141 4 6 0 2.249972 0.223260 0.852653 5 6 0 3.580883 -0.110511 0.890208 6 6 0 4.106084 -0.521405 2.117772 7 6 0 3.315695 -0.591259 3.267187 8 6 0 1.941812 -0.263504 3.187221 9 1 0 1.300001 -0.320964 4.056786 10 6 0 3.790081 -0.990595 4.595368 11 6 0 4.996071 -1.057719 5.182704 12 6 0 6.347084 -0.763947 4.647402 13 6 0 7.344871 -0.188980 5.609907 14 6 0 8.696471 -0.277381 5.283027 15 6 0 9.655869 0.255855 6.127771 16 6 0 9.271032 0.895688 7.300514 17 6 0 7.925718 1.000801 7.625090 18 6 0 6.964458 0.454297 6.785794 19 1 0 5.916142 0.552414 7.036753 20 1 0 7.624785 1.509368 8.531865 21 1 0 10.020696 1.315655 7.959778 22 1 0 10.705059 0.176633 5.873350 23 1 0 8.972401 -0.769390 4.359216 24 8 0 6.686313 -1.005162 3.507292 25 1 0 4.994731 -1.334879 6.230644 26 1 0 2.966908 -1.231469 5.263940 27 1 0 5.142541 -0.811830 2.175527 28 1 0 4.195749 -0.063918 0.002092 29 8 0 1.506406 0.636904 -0.211460 30 1 0 -0.522722 0.277249 -0.267550 31 1 0 -0.031033 1.949848 0.196585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424206 0.000000 3 C 2.234653 1.367936 0.000000 4 C 2.233726 2.249434 1.385128 0.000000 5 C 3.582340 3.551189 2.407818 1.372639 0.000000 6 C 4.543544 4.094473 2.742744 2.366475 1.396991 7 C 4.562378 3.699953 2.383893 2.762098 2.439565 8 C 3.576574 2.463517 1.366337 2.404601 2.825992 9 H 4.110390 2.776825 2.133573 3.386014 3.908188 10 C 5.918071 4.896015 3.689116 4.225316 3.813991 11 C 7.128589 6.177013 4.927900 5.285008 4.617952 12 C 7.720707 6.978621 5.650714 5.671069 4.711194 13 C 8.980051 8.219859 6.931536 6.982793 6.037327 14 C 9.931025 9.297512 7.975653 7.838125 6.744920 15 C 11.138306 10.488267 9.195916 9.092593 8.029430 16 C 11.472005 10.713981 9.489514 9.556273 8.630311 17 C 10.661290 9.796482 8.633823 8.870432 8.091430 18 C 9.395688 8.511081 7.321756 7.581683 6.820962 19 H 8.856127 7.869345 6.759352 7.196682 6.608549 20 H 11.117878 10.187826 9.106254 9.461131 8.796140 21 H 12.475893 11.720441 10.516497 10.587196 9.668711 22 H 11.925504 11.351087 10.041387 9.833518 8.698738 23 H 9.818436 9.295247 7.943276 7.646724 6.444889 24 O 7.490616 6.940315 5.575252 5.313874 4.158512 25 H 7.957248 6.897053 5.729638 6.235727 5.658472 26 H 6.078608 4.882777 3.870712 4.699967 4.556649 27 H 5.562877 5.170822 3.820376 3.344901 2.140716 28 H 4.123480 4.391358 3.391185 2.142889 1.081194 29 O 1.426332 2.303196 2.246784 1.362471 2.464905 30 H 1.090286 2.061578 2.992974 2.990920 4.281394 31 H 1.091785 2.063038 2.937411 2.935049 4.215700 6 7 8 9 10 6 C 0.000000 7 C 1.396693 0.000000 8 C 2.427819 1.414699 0.000000 9 H 3.416731 2.181639 1.082297 0.000000 10 C 2.541354 1.465802 2.434674 2.634194 0.000000 11 C 3.236281 2.590454 3.733796 3.933375 1.343086 12 C 3.388205 3.335286 4.667868 5.100795 2.567555 13 C 4.774437 4.678078 5.921824 6.242600 3.782645 14 C 5.581222 5.754553 7.072341 7.497555 5.005418 15 C 6.890888 7.007021 8.271834 8.627991 6.189455 16 C 7.452896 7.344711 8.484125 8.691338 6.396616 17 C 6.872937 6.540511 7.556473 7.640680 5.499851 18 C 5.559921 5.175640 6.220284 6.335187 4.118537 19 H 5.350306 4.720163 5.592845 5.563430 3.586275 20 H 7.592489 7.120234 8.000280 7.961115 6.037448 21 H 8.513898 8.403200 9.515220 9.693420 7.447053 22 H 7.624834 7.873020 9.176247 9.591800 7.128294 23 H 5.363451 5.763903 7.145535 7.691441 5.192411 24 O 2.970247 3.404413 4.812774 5.457328 3.093910 25 H 4.285691 3.486288 4.441912 4.405078 2.060058 26 H 3.420568 2.125686 2.510088 2.250515 1.087485 27 H 1.077926 2.139565 3.401301 4.306413 2.777901 28 H 2.166434 3.422489 3.907059 4.989185 4.703348 29 O 3.677680 4.108881 3.542788 4.379274 5.565027 30 H 5.268155 5.289813 4.278058 4.730756 6.622362 31 H 5.187850 5.204461 4.211288 4.672193 6.526592 11 12 13 14 15 11 C 0.000000 12 C 1.482594 0.000000 13 C 2.540486 1.500860 0.000000 14 C 3.783114 2.482013 1.393373 0.000000 15 C 4.932782 3.765574 2.409725 1.385054 0.000000 16 C 5.155212 4.282857 2.782940 2.403427 1.390256 17 C 4.334234 3.804346 2.411208 2.777240 2.406310 18 C 2.954765 2.537319 1.393279 2.406974 2.777780 19 H 2.622319 2.761796 2.151005 3.390331 3.860020 20 H 4.971615 4.678626 3.391251 3.859525 3.387664 21 H 6.212238 5.365819 3.865988 3.384720 2.147679 22 H 5.881595 4.623807 3.390272 2.142203 1.082500 23 H 4.070929 2.641093 2.133063 1.082422 2.155468 24 O 2.380479 1.213718 2.349647 2.779143 4.156361 25 H 1.083973 2.159045 2.687295 3.964739 4.926177 26 H 2.038208 3.467605 4.513650 5.808489 6.906557 27 H 3.020766 2.750161 4.127125 4.751065 6.093465 28 H 5.335437 5.166931 6.432743 6.941926 8.212131 29 O 6.644284 7.000220 8.286016 9.095182 10.331737 30 H 7.870482 8.510880 9.831626 10.775437 12.020994 31 H 7.692764 8.237404 9.395881 10.344166 11.484104 16 17 18 19 20 16 C 0.000000 17 C 1.387901 0.000000 18 C 2.404173 1.388203 0.000000 19 H 3.382706 2.141399 1.082394 0.000000 20 H 2.145451 1.082332 2.144289 2.463855 0.000000 21 H 1.083050 2.144780 3.385376 4.275732 2.470870 22 H 2.147154 3.387120 3.860278 4.942515 4.281586 23 H 3.393066 3.859411 3.378982 4.272832 4.941640 24 O 4.968152 4.745131 3.599438 3.933993 5.696484 25 H 4.940324 3.998821 2.718302 2.249597 4.505835 26 H 6.958047 5.928563 4.597636 3.875962 6.315643 27 H 6.798938 6.381963 5.116348 5.107949 7.207811 28 H 8.941269 8.553150 7.345264 7.268154 9.326872 29 O 10.806764 10.136642 8.876105 8.484663 10.707077 30 H 12.392566 11.584189 10.287802 9.741023 12.055277 31 H 11.751829 10.926722 9.725803 9.171129 11.326185 21 22 23 24 25 21 H 0.000000 22 H 2.473642 0.000000 23 H 4.290732 2.487904 0.000000 24 O 6.027349 4.810945 2.451032 0.000000 25 H 5.939323 5.917785 4.432141 3.222857 0.000000 26 H 7.969399 7.888797 6.090812 4.119588 2.248839 27 H 7.860036 6.752227 4.408869 2.047977 4.091382 28 H 9.957811 8.769301 6.503738 4.401735 6.406916 29 O 11.820447 11.038658 8.866218 6.584598 7.586636 30 H 13.413832 12.797806 10.614131 8.237973 8.675700 31 H 12.716392 12.273289 10.285114 8.050814 8.512203 26 27 28 29 30 26 H 0.000000 27 H 3.801023 0.000000 28 H 5.528134 2.485881 0.000000 29 O 5.966900 4.584540 2.787350 0.000000 30 H 6.712014 6.264975 4.738468 2.061519 0.000000 31 H 6.692272 6.189421 4.686018 2.062533 1.804097 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.643868 -0.102936 0.831701 2 8 0 -4.824864 -1.172509 0.369522 3 6 0 -3.609101 -0.622725 0.068014 4 6 0 -3.656522 0.747040 0.268204 5 6 0 -2.571086 1.549293 0.018491 6 6 0 -1.404254 0.929175 -0.434877 7 6 0 -1.335367 -0.452421 -0.627743 8 6 0 -2.480608 -1.246414 -0.384084 9 1 0 -2.463318 -2.317658 -0.537391 10 6 0 -0.148114 -1.183978 -1.079217 11 6 0 1.167834 -0.916702 -1.106156 12 6 0 1.914208 0.295971 -0.693318 13 6 0 3.283904 0.083063 -0.117831 14 6 0 4.161850 1.164884 -0.098774 15 6 0 5.430166 1.025925 0.440152 16 6 0 5.826845 -0.192924 0.978544 17 6 0 4.952293 -1.270617 0.976680 18 6 0 3.685964 -1.135918 0.424075 19 1 0 3.003090 -1.975584 0.438890 20 1 0 5.256151 -2.216309 1.406540 21 1 0 6.817362 -0.301157 1.402996 22 1 0 6.111400 1.867178 0.444431 23 1 0 3.827574 2.107535 -0.512663 24 8 0 1.496043 1.425937 -0.839691 25 1 0 1.805360 -1.723719 -1.448621 26 1 0 -0.394582 -2.188844 -1.414064 27 1 0 -0.541303 1.534049 -0.661521 28 1 0 -2.620912 2.619971 0.160427 29 8 0 -4.897995 1.105680 0.700002 30 1 0 -6.541282 -0.040992 0.215639 31 1 0 -5.889887 -0.261623 1.883503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887604 0.1384266 0.1325086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1251.9040889634 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.66D-06 NBF= 585 NBsUse= 582 1.00D-06 EigRej= 9.23D-07 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000286 -0.000107 -0.000245 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466134549 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285595 0.000046169 0.000020024 2 8 -0.000258906 -0.000333868 -0.000054546 3 6 -0.000120535 -0.000023479 0.000109710 4 6 0.000369898 0.000119523 -0.000089745 5 6 -0.000237858 0.000132277 -0.000131633 6 6 0.000086434 -0.000138282 -0.000206809 7 6 0.000376195 0.000570563 -0.000009443 8 6 -0.000190826 0.000421805 0.000137948 9 1 -0.000044639 -0.000078282 0.000040910 10 6 -0.000125481 -0.000609603 -0.000528119 11 6 0.000637873 0.000571783 0.000285682 12 6 -0.000392020 -0.001096130 0.000240060 13 6 -0.000199276 0.000336138 0.000265778 14 6 0.000488379 0.000050294 0.000079853 15 6 0.000115700 -0.000261278 -0.000309245 16 6 -0.000084438 0.000189183 0.000153007 17 6 0.000096413 -0.000069642 0.000075705 18 6 0.000021115 -0.000056125 -0.000325276 19 1 -0.000315970 0.000065049 0.000140298 20 1 -0.000116712 0.000086218 0.000192402 21 1 -0.000000086 0.000036410 0.000029132 22 1 0.000109597 -0.000083431 -0.000087370 23 1 0.000029863 -0.000005897 -0.000203567 24 8 0.000102706 0.000443122 -0.000507128 25 1 -0.000209489 0.000091347 0.000353529 26 1 -0.000166673 -0.000199329 0.000141790 27 1 -0.000105817 -0.000112724 0.000093988 28 1 -0.000007819 -0.000084079 -0.000047013 29 8 -0.000133596 -0.000268388 0.000025263 30 1 -0.000032489 0.000080822 0.000069045 31 1 0.000022862 0.000179836 0.000045772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096130 RMS 0.000258675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497060 RMS 0.000144357 Search for a local minimum. Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.34D-04 DEPred=-5.51D-05 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.0347D+00 3.0723D-01 Trust test= 2.43D+00 RLast= 1.02D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00685 0.00976 0.01482 0.01697 Eigenvalues --- 0.01816 0.01953 0.02005 0.02080 0.02139 Eigenvalues --- 0.02161 0.02188 0.02207 0.02212 0.02222 Eigenvalues --- 0.02227 0.02238 0.02246 0.02254 0.02280 Eigenvalues --- 0.02292 0.02351 0.02393 0.02507 0.02714 Eigenvalues --- 0.06933 0.07945 0.10045 0.11786 0.12026 Eigenvalues --- 0.15675 0.15920 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.16062 0.16133 Eigenvalues --- 0.21561 0.22015 0.22096 0.22460 0.23464 Eigenvalues --- 0.23636 0.23862 0.24171 0.24571 0.24880 Eigenvalues --- 0.24994 0.25224 0.26904 0.31843 0.34422 Eigenvalues --- 0.34674 0.34733 0.35003 0.35508 0.35520 Eigenvalues --- 0.35639 0.35641 0.35686 0.35754 0.35851 Eigenvalues --- 0.35876 0.36381 0.37624 0.37937 0.40372 Eigenvalues --- 0.41032 0.42355 0.42376 0.42903 0.45280 Eigenvalues --- 0.46017 0.46328 0.47374 0.48072 0.48803 Eigenvalues --- 0.49163 0.50490 0.50913 0.52182 0.52482 Eigenvalues --- 0.91816 0.97615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.41834887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83030 0.02427 -1.12942 0.09669 0.17816 Iteration 1 RMS(Cart)= 0.26968829 RMS(Int)= 0.01131981 Iteration 2 RMS(Cart)= 0.03969445 RMS(Int)= 0.00024422 Iteration 3 RMS(Cart)= 0.00048242 RMS(Int)= 0.00012148 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69136 -0.00002 0.00039 0.00002 0.00036 2.69172 R2 2.69538 -0.00008 -0.00067 -0.00089 -0.00159 2.69378 R3 2.06034 -0.00005 -0.00032 -0.00037 -0.00069 2.05965 R4 2.06317 0.00016 -0.00046 0.00107 0.00061 2.06378 R5 2.58503 0.00004 0.00015 0.00040 0.00056 2.58558 R6 2.61751 0.00023 0.00006 0.00060 0.00068 2.61820 R7 2.58200 -0.00005 0.00046 0.00021 0.00065 2.58265 R8 2.59391 -0.00016 -0.00069 -0.00062 -0.00132 2.59259 R9 2.57470 -0.00009 0.00136 0.00049 0.00187 2.57657 R10 2.63993 0.00011 0.00091 0.00083 0.00175 2.64168 R11 2.04316 0.00003 -0.00006 0.00019 0.00013 2.04329 R12 2.63937 0.00010 -0.00177 -0.00036 -0.00210 2.63726 R13 2.03698 -0.00006 0.00031 -0.00004 0.00026 2.03725 R14 2.67339 0.00024 -0.00152 -0.00021 -0.00172 2.67167 R15 2.76996 0.00016 0.00207 0.00214 0.00421 2.77417 R16 2.04524 0.00006 -0.00016 0.00030 0.00015 2.04539 R17 2.53807 0.00039 -0.00335 -0.00126 -0.00461 2.53345 R18 2.05505 0.00026 -0.00181 0.00118 -0.00062 2.05442 R19 2.80170 -0.00017 0.00115 0.00244 0.00359 2.80529 R20 2.04841 0.00032 -0.00133 0.00204 0.00071 2.04913 R21 2.83621 0.00024 -0.00237 0.00095 -0.00142 2.83479 R22 2.29359 0.00041 -0.00166 -0.00010 -0.00176 2.29184 R23 2.63309 0.00050 -0.00032 0.00100 0.00068 2.63377 R24 2.63292 0.00001 -0.00164 0.00054 -0.00110 2.63182 R25 2.61737 -0.00008 -0.00015 -0.00004 -0.00019 2.61719 R26 2.04548 0.00018 -0.00123 0.00085 -0.00039 2.04510 R27 2.62720 0.00048 -0.00096 0.00127 0.00031 2.62751 R28 2.04563 0.00013 -0.00101 0.00061 -0.00040 2.04523 R29 2.62275 0.00019 -0.00141 0.00068 -0.00073 2.62202 R30 2.04667 0.00003 -0.00005 0.00024 0.00018 2.04685 R31 2.62332 0.00016 0.00049 0.00071 0.00119 2.62452 R32 2.04531 0.00024 -0.00139 0.00108 -0.00031 2.04500 R33 2.04543 0.00035 -0.00177 0.00136 -0.00041 2.04501 A1 1.88145 0.00012 -0.00017 0.00023 -0.00031 1.88114 A2 1.90989 -0.00012 -0.00044 -0.00099 -0.00134 1.90855 A3 1.91034 0.00000 -0.00087 0.00008 -0.00070 1.90964 A4 1.90722 -0.00001 0.00041 0.00084 0.00133 1.90855 A5 1.90705 0.00000 0.00109 0.00027 0.00145 1.90850 A6 1.94672 0.00001 -0.00001 -0.00041 -0.00043 1.94629 A7 1.85541 -0.00012 -0.00014 -0.00119 -0.00175 1.85366 A8 1.91258 0.00004 -0.00050 0.00003 -0.00062 1.91196 A9 2.24403 -0.00001 0.00017 -0.00018 0.00014 2.24417 A10 2.12646 -0.00003 0.00030 0.00010 0.00038 2.12684 A11 2.12306 0.00012 0.00016 0.00054 0.00068 2.12373 A12 1.91485 -0.00008 0.00007 -0.00054 -0.00061 1.91424 A13 2.24509 -0.00004 -0.00029 -0.00007 -0.00024 2.24486 A14 2.04889 -0.00004 -0.00049 -0.00047 -0.00101 2.04788 A15 2.11584 0.00002 0.00021 0.00035 0.00058 2.11642 A16 2.11844 0.00002 0.00030 0.00009 0.00042 2.11885 A17 2.12364 -0.00002 -0.00060 -0.00045 -0.00107 2.12256 A18 2.08038 0.00014 0.00203 0.00077 0.00280 2.08318 A19 2.07895 -0.00012 -0.00131 -0.00045 -0.00176 2.07719 A20 2.08457 0.00004 0.00184 0.00119 0.00297 2.08754 A21 2.18483 0.00022 -0.00643 -0.00150 -0.00794 2.17689 A22 2.01378 -0.00026 0.00458 0.00026 0.00482 2.01860 A23 2.05942 -0.00007 -0.00144 -0.00103 -0.00255 2.05687 A24 2.10816 0.00005 0.00072 0.00076 0.00151 2.10967 A25 2.11552 0.00002 0.00066 0.00031 0.00100 2.11652 A26 2.34684 0.00016 -0.01668 -0.00732 -0.02414 2.32270 A27 1.95243 -0.00004 0.00680 0.00303 0.00969 1.96212 A28 1.98206 -0.00012 0.00923 0.00345 0.01254 1.99460 A29 2.27896 -0.00022 -0.01144 -0.00522 -0.01737 2.26158 A30 2.02021 -0.00009 0.00877 0.00329 0.01134 2.03154 A31 1.98324 0.00031 0.00198 0.00141 0.00269 1.98593 A32 2.03775 -0.00029 0.00100 -0.00012 0.00077 2.03852 A33 2.15852 0.00033 -0.00361 -0.00112 -0.00484 2.15368 A34 2.08602 -0.00002 0.00359 0.00121 0.00468 2.09070 A35 2.06023 0.00009 -0.00043 0.00016 -0.00027 2.05996 A36 2.13720 -0.00021 0.00082 -0.00088 -0.00005 2.13714 A37 2.08533 0.00012 -0.00042 0.00081 0.00039 2.08572 A38 2.09949 -0.00002 0.00060 0.00008 0.00068 2.10017 A39 2.06728 0.00000 -0.00070 -0.00026 -0.00096 2.06632 A40 2.11642 0.00002 0.00010 0.00018 0.00028 2.11670 A41 2.09430 -0.00011 -0.00021 -0.00074 -0.00096 2.09335 A42 2.09421 -0.00003 0.00031 -0.00100 -0.00068 2.09353 A43 2.09466 0.00013 -0.00010 0.00174 0.00164 2.09631 A44 2.09491 0.00009 -0.00039 0.00061 0.00022 2.09513 A45 2.09478 0.00000 0.00071 0.00003 0.00074 2.09552 A46 2.09349 -0.00009 -0.00033 -0.00063 -0.00096 2.09253 A47 2.09439 -0.00002 0.00073 0.00012 0.00085 2.09524 A48 2.09558 0.00007 -0.00025 -0.00006 -0.00031 2.09527 A49 2.09321 -0.00005 -0.00047 -0.00006 -0.00053 2.09268 A50 2.09781 -0.00005 -0.00025 -0.00087 -0.00112 2.09669 A51 2.09667 0.00010 0.00059 0.00108 0.00167 2.09834 A52 2.08838 -0.00005 -0.00034 -0.00016 -0.00050 2.08788 A53 1.85741 0.00002 -0.00072 -0.00060 -0.00171 1.85570 D1 0.07140 0.00015 0.02043 0.02458 0.04502 0.11643 D2 2.14386 0.00014 0.02057 0.02517 0.04569 2.18955 D3 -2.00110 0.00008 0.01971 0.02408 0.04385 -1.95725 D4 -0.07183 -0.00016 -0.02014 -0.02366 -0.04379 -0.11562 D5 -2.14599 -0.00008 -0.01974 -0.02308 -0.04275 -2.18875 D6 2.00278 -0.00009 -0.02067 -0.02328 -0.04400 1.95878 D7 -0.04440 -0.00010 -0.01307 -0.01635 -0.02938 -0.07378 D8 3.11372 -0.00009 -0.01092 -0.01269 -0.02358 3.09015 D9 -3.12318 0.00005 0.00442 0.00522 0.00963 -3.11356 D10 -0.00052 0.00001 0.00051 0.00166 0.00217 0.00166 D11 0.00319 0.00004 0.00244 0.00185 0.00429 0.00748 D12 3.12586 0.00000 -0.00147 -0.00170 -0.00317 3.12269 D13 3.14040 -0.00004 0.00608 -0.00246 0.00361 -3.13918 D14 -0.01509 0.00004 0.00001 0.00064 0.00066 -0.01443 D15 0.01715 -0.00003 0.00847 0.00160 0.01005 0.02720 D16 -3.13835 0.00005 0.00240 0.00469 0.00710 -3.13124 D17 -0.01126 -0.00003 -0.00784 -0.00224 -0.01008 -0.02134 D18 3.12249 -0.00009 -0.00448 -0.00658 -0.01104 3.11144 D19 -3.13004 0.00002 -0.00312 0.00205 -0.00109 -3.13114 D20 0.00370 -0.00004 0.00023 -0.00229 -0.00206 0.00164 D21 0.04516 0.00009 0.01228 0.01377 0.02603 0.07120 D22 -3.11705 0.00004 0.00802 0.00990 0.01792 -3.09913 D23 -0.00133 0.00001 0.00228 -0.00081 0.00149 0.00017 D24 3.11748 -0.00009 0.00727 -0.00759 -0.00029 3.11719 D25 -3.13506 0.00007 -0.00108 0.00354 0.00246 -3.13260 D26 -0.01626 -0.00003 0.00391 -0.00325 0.00068 -0.01558 D27 0.02156 0.00001 0.00851 0.00423 0.01276 0.03432 D28 -3.12404 -0.00012 0.00868 -0.01149 -0.00277 -3.12681 D29 -3.09727 0.00010 0.00347 0.01100 0.01448 -3.08279 D30 0.04032 -0.00003 0.00364 -0.00473 -0.00105 0.03927 D31 -0.02894 0.00000 -0.01367 -0.00453 -0.01821 -0.04715 D32 3.12662 -0.00008 -0.00758 -0.00765 -0.01526 3.11136 D33 3.11628 0.00012 -0.01379 0.00970 -0.00403 3.11225 D34 -0.01136 0.00004 -0.00770 0.00658 -0.00107 -0.01243 D35 0.34301 0.00042 0.13030 0.09402 0.22429 0.56730 D36 -2.87034 0.00028 0.11692 0.07822 0.19515 -2.67518 D37 -2.80244 0.00029 0.13046 0.07886 0.20931 -2.59313 D38 0.26740 0.00015 0.11708 0.06307 0.18017 0.44757 D39 -0.03064 -0.00001 0.02307 0.00449 0.02764 -0.00300 D40 3.06513 -0.00011 -0.02023 -0.01088 -0.03121 3.03393 D41 -3.09958 0.00013 0.03669 0.02051 0.05730 -3.04228 D42 -0.00381 0.00002 -0.00661 0.00514 -0.00154 -0.00535 D43 2.55654 -0.00018 -0.14064 -0.05758 -0.19804 2.35850 D44 -0.63061 0.00024 -0.11989 -0.05830 -0.17813 -0.80874 D45 -0.54001 -0.00007 -0.09807 -0.04251 -0.14064 -0.68065 D46 2.55603 0.00035 -0.07733 -0.04323 -0.12074 2.43529 D47 2.80708 0.00020 0.03462 0.01345 0.04814 2.85521 D48 -0.36598 0.00021 0.03351 0.01698 0.05056 -0.31542 D49 -0.29095 -0.00021 0.01512 0.01419 0.02924 -0.26171 D50 2.81918 -0.00020 0.01400 0.01773 0.03166 2.85085 D51 3.12440 0.00003 -0.00547 0.00376 -0.00172 3.12268 D52 -0.01680 0.00005 -0.00479 0.00354 -0.00125 -0.01805 D53 0.01330 0.00003 -0.00442 0.00036 -0.00405 0.00925 D54 -3.12790 0.00004 -0.00373 0.00015 -0.00359 -3.13149 D55 -3.11122 -0.00004 0.00383 -0.00461 -0.00078 -3.11200 D56 0.00317 -0.00001 0.00404 -0.00236 0.00168 0.00485 D57 -0.00152 -0.00003 0.00271 -0.00104 0.00167 0.00014 D58 3.11286 0.00000 0.00291 0.00121 0.00412 3.11698 D59 -0.01238 -0.00003 0.00365 -0.00047 0.00318 -0.00920 D60 3.13207 -0.00001 0.00393 -0.00057 0.00336 3.13543 D61 3.12881 -0.00004 0.00294 -0.00024 0.00270 3.13151 D62 -0.00993 -0.00003 0.00322 -0.00034 0.00288 -0.00705 D63 -0.00037 0.00003 -0.00115 0.00125 0.00011 -0.00026 D64 -3.13811 0.00002 0.00056 -0.00058 -0.00002 -3.13813 D65 3.13836 0.00002 -0.00143 0.00135 -0.00008 3.13829 D66 0.00063 0.00000 0.00028 -0.00048 -0.00020 0.00042 D67 0.01212 -0.00003 -0.00056 -0.00193 -0.00249 0.00963 D68 -3.12856 -0.00002 -0.00090 -0.00166 -0.00256 -3.13112 D69 -3.13333 -0.00002 -0.00226 -0.00010 -0.00235 -3.13569 D70 0.00918 0.00000 -0.00259 0.00017 -0.00243 0.00675 D71 -0.01115 0.00003 -0.00023 0.00183 0.00159 -0.00955 D72 -3.12566 0.00000 -0.00045 -0.00043 -0.00088 -3.12654 D73 3.12953 0.00002 0.00010 0.00157 0.00167 3.13120 D74 0.01501 -0.00001 -0.00012 -0.00069 -0.00081 0.01421 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 1.081102 0.001800 NO RMS Displacement 0.298786 0.001200 NO Predicted change in Energy=-1.038608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440228 1.265696 0.473655 2 8 0 0.396712 0.861894 1.838923 3 6 0 1.600133 0.265161 2.099204 4 6 0 2.345662 0.197254 0.933375 5 6 0 3.586587 -0.387125 0.904680 6 6 0 4.086320 -0.892069 2.108620 7 6 0 3.357265 -0.808527 3.295693 8 6 0 2.063895 -0.237725 3.282355 9 1 0 1.463974 -0.184583 4.181691 10 6 0 3.822258 -1.298828 4.598956 11 6 0 5.034405 -1.386582 5.164930 12 6 0 6.361211 -0.998484 4.623923 13 6 0 7.271755 -0.241064 5.544545 14 6 0 8.623287 -0.165408 5.212690 15 6 0 9.502459 0.540590 6.016883 16 6 0 9.034874 1.187075 7.155606 17 6 0 7.688693 1.125388 7.486031 18 6 0 6.808434 0.408328 6.686137 19 1 0 5.757535 0.376338 6.942436 20 1 0 7.322953 1.636570 8.366948 21 1 0 9.720124 1.742472 7.784235 22 1 0 10.551759 0.590543 5.756446 23 1 0 8.962095 -0.668845 4.316612 24 8 0 6.736522 -1.285257 3.506891 25 1 0 5.060758 -1.705003 6.201140 26 1 0 3.000543 -1.567295 5.258209 27 1 0 5.048454 -1.378295 2.119014 28 1 0 4.150885 -0.461037 -0.014688 29 8 0 1.640588 0.748479 -0.095240 30 1 0 -0.417985 0.849344 -0.053650 31 1 0 0.454033 2.356293 0.417918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424397 0.000000 3 C 2.233575 1.368232 0.000000 4 C 2.232395 2.249482 1.385489 0.000000 5 C 3.580108 3.550797 2.407979 1.371939 0.000000 6 C 4.541260 4.094182 2.742334 2.365950 1.397918 7 C 4.558004 3.698291 2.381576 2.759616 2.438670 8 C 3.575662 2.464174 1.366680 2.405474 2.827410 9 H 4.111070 2.778979 2.134845 3.387437 3.909643 10 C 5.918870 4.901109 3.692244 4.225528 3.812404 11 C 7.081603 6.134017 4.890926 5.257750 4.609211 12 C 7.576891 6.840503 5.535239 5.583419 4.680285 13 C 8.640255 7.887608 6.655369 6.761761 5.927069 14 C 9.563941 8.950653 7.694405 7.606093 6.631475 15 C 10.647872 10.023632 8.824444 8.785197 7.873552 16 C 10.886808 10.148433 9.038390 9.189204 8.440144 17 C 10.086294 9.226713 8.174867 8.505687 7.901212 18 C 8.937788 8.050551 6.941675 7.283897 6.666205 19 H 8.420798 7.417549 6.383827 6.912436 6.461455 20 H 10.479195 9.549243 8.597444 9.061074 8.587271 21 H 11.823213 11.092707 10.021790 10.183549 9.459585 22 H 11.428331 10.887864 9.675375 9.526632 8.544536 23 H 9.546359 9.046982 7.745175 7.481551 6.373126 24 O 7.439838 6.898229 5.546879 5.300989 4.183328 25 H 7.935895 6.882675 5.716936 6.224121 5.653536 26 H 6.121520 4.936842 3.911311 4.716640 4.548567 27 H 5.561801 5.170647 3.819981 3.345621 2.143380 28 H 4.121779 4.390881 3.391495 2.142662 1.081264 29 O 1.425489 2.302407 2.247402 1.363461 2.465025 30 H 1.089922 2.060515 3.008130 3.006190 4.299284 31 H 1.092108 2.062952 2.917722 2.916402 4.192395 6 7 8 9 10 6 C 0.000000 7 C 1.395579 0.000000 8 C 2.428172 1.413789 0.000000 9 H 3.416848 2.181478 1.082374 0.000000 10 C 2.537115 1.468029 2.439513 2.641431 0.000000 11 C 3.237968 2.577013 3.699716 3.893525 1.340644 12 C 3.393111 3.289981 4.565686 4.984068 2.556778 13 C 4.730369 4.550009 5.677969 5.965809 3.729884 14 C 5.545030 5.640875 6.837913 7.233193 4.971035 15 C 6.830929 6.854808 7.963395 8.277139 6.136664 16 C 7.367706 7.149588 8.101030 8.248887 6.315658 17 C 6.779658 6.329315 7.153134 7.168111 5.400124 18 C 5.482207 4.988629 5.874842 5.931867 4.023425 19 H 5.269497 4.523709 5.236053 5.135271 3.470357 20 H 7.485752 6.886422 7.551408 7.427019 5.921925 21 H 8.419808 8.193936 9.099778 9.211725 7.360729 22 H 7.570117 7.731329 8.879808 9.255728 7.084891 23 H 5.357074 5.698764 6.988613 7.514953 5.185992 24 O 3.022140 3.419248 4.793869 5.428314 3.112189 25 H 4.284753 3.485281 4.433216 4.396215 2.065394 26 H 3.399228 2.134115 2.559114 2.330628 1.087154 27 H 1.078066 2.137599 3.400273 4.304425 2.767668 28 H 2.167578 3.421871 3.908438 4.990542 4.700596 29 O 3.678315 4.107271 3.543999 4.381088 5.566564 30 H 5.291190 5.312169 4.297717 4.748566 6.651394 31 H 5.157891 5.169761 4.186356 4.652098 6.495070 11 12 13 14 15 11 C 0.000000 12 C 1.484495 0.000000 13 C 2.542057 1.500107 0.000000 14 C 3.791256 2.481461 1.393732 0.000000 15 C 4.939971 3.765172 2.410420 1.384956 0.000000 16 C 5.156574 4.281888 2.782748 2.402819 1.390420 17 C 4.329289 3.803249 2.410476 2.776275 2.406269 18 C 2.946685 2.536110 1.392698 2.407054 2.779058 19 H 2.605827 2.762257 2.151313 3.390877 3.861098 20 H 4.962844 4.677467 3.390293 3.858411 3.387362 21 H 6.213510 5.364952 3.865894 3.384657 2.148355 22 H 5.890680 4.622586 3.390412 2.141526 1.082291 23 H 4.081855 2.639640 2.132620 1.082218 2.155377 24 O 2.378353 1.212789 2.351350 2.779153 4.157425 25 H 1.084351 2.162860 2.731802 4.004871 4.980496 26 H 2.044004 3.466981 4.481532 5.795050 6.877039 27 H 3.045960 2.853447 4.239178 4.880713 6.222031 28 H 5.335324 5.166343 6.379129 6.885873 8.125420 29 O 6.614066 6.899758 8.030966 8.818583 9.960436 30 H 7.871562 8.441069 9.573969 10.512310 11.634513 31 H 7.584395 7.989979 8.916832 9.802322 10.794406 16 17 18 19 20 16 C 0.000000 17 C 1.387512 0.000000 18 C 2.404971 1.388834 0.000000 19 H 3.382852 2.141481 1.082174 0.000000 20 H 2.144777 1.082168 2.144396 2.463321 0.000000 21 H 1.083147 2.143929 3.385809 4.275168 2.469250 22 H 2.148124 3.387428 3.861348 4.943383 4.281831 23 H 3.392584 3.858243 3.378344 4.272770 4.940339 24 O 4.970711 4.748830 3.602916 3.939833 5.700976 25 H 5.006867 4.070393 2.784916 2.316678 4.579777 26 H 6.899262 5.847433 4.521294 3.770323 6.213875 27 H 6.916642 6.484147 5.210390 5.181403 7.300646 28 H 8.830783 8.443554 7.260813 7.189165 9.204009 29 O 10.365452 9.705529 8.532843 8.161901 10.231647 30 H 11.893022 11.074349 9.891428 9.343768 11.465091 31 H 10.972435 10.188898 9.135838 8.638095 10.530296 21 22 23 24 25 21 H 0.000000 22 H 2.475981 0.000000 23 H 4.291092 2.487210 0.000000 24 O 6.030315 4.809902 2.447200 0.000000 25 H 6.008408 5.968112 4.454829 3.200523 0.000000 26 H 7.904944 7.869267 6.101960 4.135722 2.269927 27 H 7.978623 6.884301 4.544155 2.187335 4.095198 28 H 9.833365 8.682338 6.476965 4.445939 6.404048 29 O 11.329301 10.661901 8.664739 6.563534 7.573740 30 H 12.845675 12.416097 10.458966 8.271695 8.698489 31 H 11.853263 11.557760 9.835567 7.891280 8.435739 26 27 28 29 30 26 H 0.000000 27 H 3.752893 0.000000 28 H 5.509132 2.489914 0.000000 29 O 5.989299 4.586898 2.787653 0.000000 30 H 6.763307 6.290055 4.753229 2.061462 0.000000 31 H 6.731097 6.160323 4.668106 2.063083 1.803798 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.363487 -0.344871 1.148390 2 8 0 -4.562140 -1.316400 0.482896 3 6 0 -3.436713 -0.660850 0.063698 4 6 0 -3.550347 0.688679 0.355999 5 6 0 -2.570681 1.585408 0.011978 6 6 0 -1.433618 1.080667 -0.625592 7 6 0 -1.294296 -0.279718 -0.904131 8 6 0 -2.340887 -1.171048 -0.574016 9 1 0 -2.272958 -2.226729 -0.803056 10 6 0 -0.124850 -0.884998 -1.553085 11 6 0 1.183460 -0.592642 -1.539584 12 6 0 1.902323 0.494900 -0.829505 13 6 0 3.170312 0.118035 -0.122047 14 6 0 4.041575 1.140401 0.249649 15 6 0 5.214954 0.848375 0.924932 16 6 0 5.522184 -0.469509 1.244399 17 6 0 4.654043 -1.491304 0.887390 18 6 0 3.482617 -1.200336 0.200398 19 1 0 2.803598 -2.000952 -0.062375 20 1 0 4.888319 -2.516043 1.144512 21 1 0 6.437755 -0.699859 1.775320 22 1 0 5.889854 1.646560 1.205580 23 1 0 3.776554 2.159124 -0.001670 24 8 0 1.528191 1.648514 -0.821990 25 1 0 1.839078 -1.292340 -2.045949 26 1 0 -0.372824 -1.800905 -2.083676 27 1 0 -0.653622 1.759439 -0.930719 28 1 0 -2.678683 2.641207 0.218753 29 8 0 -4.745079 0.926807 0.968320 30 1 0 -6.357633 -0.329500 0.701885 31 1 0 -5.406753 -0.578495 2.214339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582266 0.1471321 0.1432431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1258.5270724446 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.28D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.09D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996635 -0.081957 0.001281 -0.000421 Ang= -9.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466056925 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003343 -0.000043486 0.000336341 2 8 0.000000824 -0.000566849 0.000138108 3 6 -0.000122129 0.000263502 -0.000090933 4 6 0.000665227 0.000020218 -0.000040234 5 6 -0.000042237 -0.000102849 -0.000316037 6 6 0.000028653 -0.000180465 0.001324607 7 6 0.000233007 0.000491319 -0.001006495 8 6 0.000031990 0.000402969 -0.000043076 9 1 0.000037453 0.000065688 0.000120339 10 6 0.000342271 -0.000236772 0.000708695 11 6 -0.000579204 0.001080763 0.000427162 12 6 -0.000284216 0.000265354 -0.001790770 13 6 0.000288188 -0.000421225 0.000246712 14 6 0.000543244 0.000249816 0.000156720 15 6 -0.000304829 -0.000481976 -0.000560443 16 6 0.000123155 0.000385080 0.000334030 17 6 -0.000395915 -0.000408704 -0.000074759 18 6 0.000502952 0.000393644 0.000281196 19 1 -0.000562081 -0.000112726 -0.000056901 20 1 -0.000246032 0.000180538 0.000309022 21 1 -0.000000039 -0.000052519 -0.000120828 22 1 0.000262613 -0.000005468 0.000015340 23 1 0.000191169 -0.000062009 -0.000328388 24 8 -0.001306403 -0.000060936 -0.000884040 25 1 -0.000256141 -0.000548430 0.000500448 26 1 -0.000278728 -0.000709838 0.000309028 27 1 0.001350968 0.000323764 0.000488640 28 1 -0.000065435 0.000007307 0.000007167 29 8 -0.000493349 -0.000418266 -0.000271617 30 1 0.000117535 -0.000006273 -0.000105638 31 1 0.000214146 0.000288829 -0.000013396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790770 RMS 0.000462595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006511550 RMS 0.001017318 Search for a local minimum. Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 12 11 DE= 7.76D-05 DEPred=-1.04D-04 R=-7.47D-01 Trust test=-7.47D-01 RLast= 5.47D-01 DXMaxT set to 6.05D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49429. Iteration 1 RMS(Cart)= 0.14737517 RMS(Int)= 0.00310293 Iteration 2 RMS(Cart)= 0.00689825 RMS(Int)= 0.00002148 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00002079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69172 0.00001 -0.00018 0.00000 -0.00017 2.69155 R2 2.69378 -0.00005 0.00079 0.00000 0.00080 2.69458 R3 2.05965 -0.00004 0.00034 0.00000 0.00034 2.05999 R4 2.06378 0.00029 -0.00030 0.00000 -0.00030 2.06348 R5 2.58558 -0.00035 -0.00028 0.00000 -0.00028 2.58530 R6 2.61820 0.00051 -0.00034 0.00000 -0.00034 2.61785 R7 2.58265 -0.00003 -0.00032 0.00000 -0.00032 2.58233 R8 2.59259 -0.00003 0.00065 0.00000 0.00066 2.59325 R9 2.57657 0.00010 -0.00092 0.00000 -0.00093 2.57564 R10 2.64168 0.00005 -0.00087 0.00000 -0.00087 2.64081 R11 2.04329 -0.00004 -0.00007 0.00000 -0.00007 2.04323 R12 2.63726 -0.00080 0.00104 0.00000 0.00103 2.63830 R13 2.03725 0.00106 -0.00013 0.00000 -0.00013 2.03712 R14 2.67167 -0.00038 0.00085 0.00000 0.00085 2.67252 R15 2.77417 -0.00089 -0.00208 0.00000 -0.00208 2.77209 R16 2.04539 0.00008 -0.00007 0.00000 -0.00007 2.04532 R17 2.53345 -0.00251 0.00228 0.00000 0.00228 2.53573 R18 2.05442 0.00058 0.00031 0.00000 0.00031 2.05473 R19 2.80529 -0.00021 -0.00178 0.00000 -0.00178 2.80351 R20 2.04913 0.00063 -0.00035 0.00000 -0.00035 2.04877 R21 2.83479 0.00019 0.00070 0.00000 0.00070 2.83549 R22 2.29184 0.00042 0.00087 0.00000 0.00087 2.29271 R23 2.63377 0.00047 -0.00034 0.00000 -0.00034 2.63344 R24 2.63182 0.00024 0.00054 0.00000 0.00054 2.63236 R25 2.61719 -0.00028 0.00009 0.00000 0.00009 2.61728 R26 2.04510 0.00036 0.00019 0.00000 0.00019 2.04529 R27 2.62751 0.00067 -0.00015 0.00000 -0.00015 2.62736 R28 2.04523 0.00025 0.00020 0.00000 0.00020 2.04543 R29 2.62202 0.00044 0.00036 0.00000 0.00036 2.62238 R30 2.04685 -0.00010 -0.00009 0.00000 -0.00009 2.04676 R31 2.62452 -0.00034 -0.00059 0.00000 -0.00059 2.62393 R32 2.04500 0.00042 0.00015 0.00000 0.00015 2.04515 R33 2.04501 0.00054 0.00021 0.00000 0.00021 2.04522 A1 1.88114 0.00019 0.00015 0.00000 0.00023 1.88137 A2 1.90855 0.00002 0.00066 0.00000 0.00064 1.90919 A3 1.90964 0.00007 0.00035 0.00000 0.00033 1.90997 A4 1.90855 -0.00024 -0.00066 0.00000 -0.00068 1.90787 A5 1.90850 -0.00014 -0.00072 0.00000 -0.00074 1.90776 A6 1.94629 0.00010 0.00021 0.00000 0.00021 1.94651 A7 1.85366 -0.00010 0.00087 0.00000 0.00095 1.85461 A8 1.91196 0.00016 0.00030 0.00000 0.00033 1.91230 A9 2.24417 -0.00021 -0.00007 0.00000 -0.00009 2.24407 A10 2.12684 0.00006 -0.00019 0.00000 -0.00019 2.12665 A11 2.12373 0.00018 -0.00033 0.00000 -0.00033 2.12340 A12 1.91424 -0.00022 0.00030 0.00000 0.00033 1.91457 A13 2.24486 0.00004 0.00012 0.00000 0.00009 2.24495 A14 2.04788 -0.00034 0.00050 0.00000 0.00051 2.04839 A15 2.11642 0.00013 -0.00029 0.00000 -0.00029 2.11613 A16 2.11885 0.00022 -0.00021 0.00000 -0.00021 2.11864 A17 2.12256 -0.00017 0.00053 0.00000 0.00053 2.12309 A18 2.08318 0.00038 -0.00138 0.00000 -0.00138 2.08180 A19 2.07719 -0.00021 0.00087 0.00000 0.00087 2.07806 A20 2.08754 0.00103 -0.00147 0.00000 -0.00146 2.08608 A21 2.17689 -0.00383 0.00392 0.00000 0.00393 2.18082 A22 2.01860 0.00279 -0.00238 0.00000 -0.00238 2.01622 A23 2.05687 -0.00074 0.00126 0.00000 0.00127 2.05814 A24 2.10967 0.00043 -0.00075 0.00000 -0.00075 2.10891 A25 2.11652 0.00031 -0.00049 0.00000 -0.00050 2.11602 A26 2.32270 -0.00651 0.01193 0.00000 0.01196 2.33466 A27 1.96212 0.00345 -0.00479 0.00000 -0.00476 1.95735 A28 1.99460 0.00311 -0.00620 0.00000 -0.00617 1.98843 A29 2.26158 -0.00563 0.00859 0.00000 0.00870 2.27028 A30 2.03154 0.00255 -0.00560 0.00000 -0.00549 2.02605 A31 1.98593 0.00314 -0.00133 0.00000 -0.00122 1.98471 A32 2.03852 0.00022 -0.00038 0.00000 -0.00036 2.03815 A33 2.15368 -0.00161 0.00239 0.00000 0.00241 2.15609 A34 2.09070 0.00140 -0.00231 0.00000 -0.00230 2.08840 A35 2.05996 0.00063 0.00013 0.00000 0.00013 2.06009 A36 2.13714 -0.00086 0.00003 0.00000 0.00003 2.13717 A37 2.08572 0.00023 -0.00019 0.00000 -0.00019 2.08553 A38 2.10017 -0.00031 -0.00033 0.00000 -0.00033 2.09983 A39 2.06632 0.00026 0.00048 0.00000 0.00047 2.06679 A40 2.11670 0.00006 -0.00014 0.00000 -0.00014 2.11656 A41 2.09335 0.00009 0.00047 0.00000 0.00047 2.09382 A42 2.09353 0.00001 0.00034 0.00000 0.00034 2.09387 A43 2.09631 -0.00010 -0.00081 0.00000 -0.00081 2.09549 A44 2.09513 0.00009 -0.00011 0.00000 -0.00011 2.09502 A45 2.09552 -0.00014 -0.00037 0.00000 -0.00037 2.09515 A46 2.09253 0.00004 0.00047 0.00000 0.00047 2.09301 A47 2.09524 -0.00024 -0.00042 0.00000 -0.00042 2.09482 A48 2.09527 0.00023 0.00015 0.00000 0.00015 2.09542 A49 2.09268 0.00001 0.00026 0.00000 0.00026 2.09294 A50 2.09669 0.00014 0.00055 0.00000 0.00055 2.09725 A51 2.09834 -0.00028 -0.00083 0.00000 -0.00083 2.09752 A52 2.08788 0.00015 0.00025 0.00000 0.00025 2.08813 A53 1.85570 -0.00005 0.00085 0.00000 0.00092 1.85662 D1 0.11643 0.00018 -0.02225 0.00000 -0.02226 0.09417 D2 2.18955 0.00001 -0.02259 0.00000 -0.02258 2.16698 D3 -1.95725 0.00019 -0.02168 0.00000 -0.02169 -1.97894 D4 -0.11562 -0.00019 0.02165 0.00000 0.02165 -0.09398 D5 -2.18875 -0.00019 0.02113 0.00000 0.02112 -2.16763 D6 1.95878 -0.00007 0.02175 0.00000 0.02176 1.98054 D7 -0.07378 -0.00009 0.01452 0.00000 0.01451 -0.05927 D8 3.09015 0.00001 0.01165 0.00000 0.01165 3.10179 D9 -3.11356 -0.00003 -0.00476 0.00000 -0.00476 -3.11831 D10 0.00166 -0.00002 -0.00107 0.00000 -0.00108 0.00058 D11 0.00748 -0.00013 -0.00212 0.00000 -0.00212 0.00536 D12 3.12269 -0.00011 0.00157 0.00000 0.00156 3.12426 D13 -3.13918 -0.00030 -0.00178 0.00000 -0.00178 -3.14096 D14 -0.01443 0.00000 -0.00032 0.00000 -0.00033 -0.01476 D15 0.02720 -0.00019 -0.00497 0.00000 -0.00497 0.02223 D16 -3.13124 0.00011 -0.00351 0.00000 -0.00351 -3.13476 D17 -0.02134 0.00016 0.00498 0.00000 0.00498 -0.01635 D18 3.11144 0.00018 0.00546 0.00000 0.00546 3.11690 D19 -3.13114 0.00014 0.00054 0.00000 0.00054 -3.13059 D20 0.00164 0.00016 0.00102 0.00000 0.00102 0.00266 D21 0.07120 0.00012 -0.01287 0.00000 -0.01286 0.05833 D22 -3.09913 0.00014 -0.00886 0.00000 -0.00886 -3.10799 D23 0.00017 0.00012 -0.00074 0.00000 -0.00074 -0.00058 D24 3.11719 0.00030 0.00014 0.00000 0.00013 3.11733 D25 -3.13260 0.00010 -0.00122 0.00000 -0.00122 -3.13382 D26 -0.01558 0.00028 -0.00034 0.00000 -0.00034 -0.01592 D27 0.03432 -0.00039 -0.00631 0.00000 -0.00631 0.02801 D28 -3.12681 -0.00037 0.00137 0.00000 0.00136 -3.12545 D29 -3.08279 -0.00059 -0.00716 0.00000 -0.00716 -3.08995 D30 0.03927 -0.00056 0.00052 0.00000 0.00051 0.03978 D31 -0.04715 0.00042 0.00900 0.00000 0.00901 -0.03815 D32 3.11136 0.00013 0.00754 0.00000 0.00755 3.11891 D33 3.11225 0.00047 0.00199 0.00000 0.00197 3.11422 D34 -0.01243 0.00017 0.00053 0.00000 0.00052 -0.01191 D35 0.56730 -0.00120 -0.11086 0.00000 -0.11086 0.45644 D36 -2.67518 -0.00022 -0.09646 0.00000 -0.09646 -2.77165 D37 -2.59313 -0.00119 -0.10346 0.00000 -0.10346 -2.69659 D38 0.44757 -0.00021 -0.08906 0.00000 -0.08907 0.35851 D39 -0.00300 -0.00013 -0.01366 0.00000 -0.01367 -0.01668 D40 3.03393 0.00089 0.01543 0.00000 0.01544 3.04937 D41 -3.04228 -0.00112 -0.02832 0.00000 -0.02834 -3.07062 D42 -0.00535 -0.00010 0.00076 0.00000 0.00077 -0.00458 D43 2.35850 0.00115 0.09789 0.00000 0.09786 2.45636 D44 -0.80874 0.00123 0.08805 0.00000 0.08804 -0.72071 D45 -0.68065 0.00016 0.06952 0.00000 0.06953 -0.61112 D46 2.43529 0.00024 0.05968 0.00000 0.05970 2.49499 D47 2.85521 0.00003 -0.02379 0.00000 -0.02380 2.83141 D48 -0.31542 0.00007 -0.02499 0.00000 -0.02500 -0.34042 D49 -0.26171 0.00000 -0.01446 0.00000 -0.01445 -0.27615 D50 2.85085 0.00004 -0.01565 0.00000 -0.01564 2.83520 D51 3.12268 0.00005 0.00085 0.00000 0.00085 3.12353 D52 -0.01805 0.00005 0.00062 0.00000 0.00062 -0.01743 D53 0.00925 0.00004 0.00200 0.00000 0.00200 0.01125 D54 -3.13149 0.00003 0.00177 0.00000 0.00177 -3.12971 D55 -3.11200 -0.00009 0.00038 0.00000 0.00038 -3.11161 D56 0.00485 -0.00005 -0.00083 0.00000 -0.00083 0.00402 D57 0.00014 -0.00004 -0.00082 0.00000 -0.00082 -0.00068 D58 3.11698 -0.00001 -0.00204 0.00000 -0.00204 3.11495 D59 -0.00920 -0.00003 -0.00157 0.00000 -0.00157 -0.01077 D60 3.13543 -0.00003 -0.00166 0.00000 -0.00166 3.13377 D61 3.13151 -0.00003 -0.00133 0.00000 -0.00133 3.13017 D62 -0.00705 -0.00003 -0.00142 0.00000 -0.00142 -0.00847 D63 -0.00026 0.00003 -0.00005 0.00000 -0.00005 -0.00032 D64 -3.13813 0.00001 0.00001 0.00000 0.00001 -3.13812 D65 3.13829 0.00004 0.00004 0.00000 0.00004 3.13832 D66 0.00042 0.00002 0.00010 0.00000 0.00010 0.00052 D67 0.00963 -0.00004 0.00123 0.00000 0.00123 0.01086 D68 -3.13112 0.00000 0.00127 0.00000 0.00127 -3.12985 D69 -3.13569 -0.00002 0.00116 0.00000 0.00116 -3.13452 D70 0.00675 0.00002 0.00120 0.00000 0.00120 0.00795 D71 -0.00955 0.00005 -0.00079 0.00000 -0.00079 -0.01034 D72 -3.12654 0.00002 0.00044 0.00000 0.00044 -3.12611 D73 3.13120 0.00000 -0.00082 0.00000 -0.00082 3.13037 D74 0.01421 -0.00003 0.00040 0.00000 0.00040 0.01460 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.534522 0.001800 NO RMS Displacement 0.149194 0.001200 NO Predicted change in Energy=-1.658572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307052 1.081294 0.376027 2 8 0 0.272473 0.690090 1.745121 3 6 0 1.518503 0.206444 2.036929 4 6 0 2.297517 0.209947 0.891415 5 6 0 3.589492 -0.252585 0.897509 6 6 0 4.101509 -0.712083 2.113892 7 6 0 3.335511 -0.703481 3.281086 8 6 0 1.996446 -0.251131 3.232567 9 1 0 1.371257 -0.252179 4.116077 10 6 0 3.804698 -1.149324 4.597508 11 6 0 5.013584 -1.226837 5.174699 12 6 0 6.352900 -0.884716 4.636069 13 6 0 7.309846 -0.215756 5.578504 14 6 0 8.664041 -0.220548 5.249674 15 6 0 9.585976 0.401679 6.074965 16 6 0 9.159681 1.045877 7.230959 17 6 0 7.811187 1.065974 7.557889 18 6 0 6.887863 0.431614 6.737491 19 1 0 5.836095 0.463429 6.990687 20 1 0 7.477698 1.576624 8.451917 21 1 0 9.879215 1.535636 7.875561 22 1 0 10.637332 0.388335 5.817961 23 1 0 8.971314 -0.719093 4.339481 24 8 0 6.708760 -1.149329 3.506771 25 1 0 5.025987 -1.525483 6.216845 26 1 0 2.982027 -1.404918 5.260941 27 1 0 5.105419 -1.103225 2.149229 28 1 0 4.184026 -0.267725 -0.005462 29 8 0 1.572190 0.694400 -0.155910 30 1 0 -0.485287 0.566487 -0.167567 31 1 0 0.202107 2.165886 0.305334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424308 0.000000 3 C 2.234183 1.368084 0.000000 4 C 2.233120 2.249478 1.385308 0.000000 5 C 3.581283 3.551013 2.407899 1.372287 0.000000 6 C 4.542497 4.094337 2.742542 2.366215 1.397458 7 C 4.560302 3.699111 2.382731 2.760853 2.439109 8 C 3.576204 2.463834 1.366512 2.405043 2.826711 9 H 4.110797 2.777882 2.134214 3.386733 3.908931 10 C 5.918622 4.898588 3.690712 4.225439 3.813194 11 C 7.106769 6.157495 4.910752 5.271422 4.612111 12 C 7.652805 6.914418 5.596209 5.627330 4.691785 13 C 8.819707 8.064738 6.801519 6.875570 5.979474 14 C 9.761480 9.139450 7.846194 7.727378 6.685313 15 C 10.910463 10.274827 9.023745 8.945814 7.949336 16 C 11.196446 10.450047 9.277403 9.379653 8.533792 17 C 10.387080 9.526897 8.415324 8.693401 7.995122 18 C 9.175913 8.291800 7.139749 7.436196 6.741867 19 H 8.643252 7.649917 6.576273 7.055983 6.533508 20 H 10.811267 9.883436 8.862362 9.266243 8.690985 21 H 12.168638 11.427455 10.283865 10.393165 9.563031 22 H 11.696561 11.140439 9.873314 9.687889 8.619379 23 H 9.696381 9.186203 7.855110 7.569137 6.405374 24 O 7.467202 6.921897 5.562133 5.305354 4.164401 25 H 7.948509 6.892095 5.724833 6.230287 5.655009 26 H 6.099109 4.908333 3.890070 4.708407 4.553727 27 H 5.562436 5.170749 3.820185 3.345270 2.142062 28 H 4.122659 4.391150 3.391344 2.142773 1.081229 29 O 1.425910 2.302868 2.247115 1.362969 2.464950 30 H 1.090102 2.061032 3.000768 2.998760 4.290581 31 H 1.091948 2.062986 2.927582 2.925737 4.204052 6 7 8 9 10 6 C 0.000000 7 C 1.396127 0.000000 8 C 2.428003 1.414237 0.000000 9 H 3.416801 2.181553 1.082336 0.000000 10 C 2.539217 1.466928 2.437127 2.637855 0.000000 11 C 3.235026 2.583719 3.718467 3.916272 1.341851 12 C 3.385253 3.312622 4.620599 5.048491 2.562194 13 C 4.747979 4.616422 5.808347 6.116115 3.757655 14 C 5.558006 5.701035 6.966094 7.380429 4.990106 15 C 6.856380 6.935089 8.130581 8.470324 6.165361 16 C 7.406748 7.251394 8.305499 8.488050 6.358445 17 C 6.823511 6.438455 7.365758 7.419993 5.451914 18 C 5.518105 5.084721 6.056120 6.145919 4.072444 19 H 5.307895 4.623391 5.420052 5.358195 3.529144 20 H 7.537067 7.006717 7.786296 7.709257 5.981487 21 H 8.463508 8.303187 9.321372 9.471819 7.406376 22 H 7.592630 7.806689 9.042018 9.442818 7.109064 23 H 5.354279 5.734346 7.077643 7.617663 5.190915 24 O 2.988153 3.410063 4.804982 5.446565 3.102142 25 H 4.283749 3.485983 4.439370 4.403587 2.062837 26 H 3.411331 2.129974 2.533159 2.287816 1.087318 27 H 1.077997 2.138568 3.400794 4.305431 2.772737 28 H 2.167008 3.422172 3.907763 4.989889 4.701961 29 O 3.677996 4.108079 3.543417 4.380212 5.565824 30 H 5.280008 5.301369 4.288171 4.739891 6.637312 31 H 5.172903 5.187156 4.198848 4.662157 6.510917 11 12 13 14 15 11 C 0.000000 12 C 1.483555 0.000000 13 C 2.541291 1.500479 0.000000 14 C 3.787357 2.481734 1.393555 0.000000 15 C 4.936529 3.765371 2.410076 1.385005 0.000000 16 C 5.155925 4.282367 2.782843 2.403120 1.390339 17 C 4.331647 3.803791 2.410838 2.776753 2.406289 18 C 2.950542 2.536708 1.392985 2.407015 2.778426 19 H 2.613682 2.762030 2.151161 3.390608 3.860566 20 H 4.967031 4.678040 3.390767 3.858963 3.387512 21 H 6.212912 5.365381 3.865941 3.384689 2.148021 22 H 5.886349 4.623190 3.390343 2.141861 1.082394 23 H 4.076643 2.640358 2.132839 1.082319 2.155422 24 O 2.379415 1.213248 2.350519 2.779112 4.156876 25 H 1.084164 2.161050 2.709036 3.984183 4.952534 26 H 2.041170 3.467544 4.499442 5.804149 6.894823 27 H 3.029387 2.790757 4.172173 4.801631 6.144227 28 H 5.333116 5.160281 6.399541 6.905737 8.160929 29 O 6.629460 6.950673 8.162879 8.963918 10.155307 30 H 7.873589 8.481845 9.715623 10.661900 11.850177 31 H 7.640131 8.117493 9.165070 10.086917 11.156078 16 17 18 19 20 16 C 0.000000 17 C 1.387704 0.000000 18 C 2.404577 1.388522 0.000000 19 H 3.382780 2.141441 1.082283 0.000000 20 H 2.145110 1.082249 2.144343 2.463585 0.000000 21 H 1.083099 2.144350 3.385595 4.275447 2.470051 22 H 2.147645 3.387276 3.860819 4.942954 4.281710 23 H 3.392823 3.858822 3.378660 4.272803 4.940985 24 O 4.969459 4.747049 3.601251 3.937030 5.698820 25 H 4.972701 4.033781 2.750979 2.282735 4.541970 26 H 6.931867 5.890846 4.561645 3.824715 6.267613 27 H 6.846873 6.424968 5.156063 5.140818 7.247977 28 H 8.879667 8.493488 7.298440 7.225650 9.261595 29 O 10.595254 9.928034 8.708870 8.325148 10.476069 30 H 12.165254 11.347407 10.102542 9.550450 11.778157 31 H 11.377911 10.569176 9.438203 8.906971 10.938385 21 22 23 24 25 21 H 0.000000 22 H 2.474825 0.000000 23 H 4.290915 2.487552 0.000000 24 O 6.028860 4.810373 2.449012 0.000000 25 H 5.972906 5.942138 4.443013 3.212121 0.000000 26 H 7.940674 7.882241 6.098443 4.126861 2.259660 27 H 7.908451 6.803411 4.459810 2.101368 4.090247 28 H 9.889278 8.717100 6.480771 4.414441 6.403746 29 O 11.585287 10.860830 8.772317 6.572589 7.580805 30 H 13.155001 12.632139 10.554312 8.258274 8.689718 31 H 12.302519 11.934935 10.074545 7.973481 8.475966 26 27 28 29 30 26 H 0.000000 27 H 3.779229 0.000000 28 H 5.520237 2.487914 0.000000 29 O 5.978048 4.585720 2.787474 0.000000 30 H 6.736275 6.277856 4.746016 2.061482 0.000000 31 H 6.710934 6.174910 4.677044 2.062801 1.803947 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.512685 -0.183323 1.007779 2 8 0 -4.704261 -1.224464 0.468213 3 6 0 -3.528982 -0.637800 0.085852 4 6 0 -3.603856 0.729737 0.293973 5 6 0 -2.565545 1.565823 -0.031664 6 6 0 -1.413950 0.981803 -0.566115 7 6 0 -1.315774 -0.396838 -0.763296 8 6 0 -2.417088 -1.226126 -0.447927 9 1 0 -2.378732 -2.295676 -0.609305 10 6 0 -0.137817 -1.087304 -1.299537 11 6 0 1.174571 -0.808102 -1.315243 12 6 0 1.907828 0.365746 -0.781059 13 6 0 3.229616 0.095573 -0.124309 14 6 0 4.107273 1.164625 0.045522 15 6 0 5.330945 0.972778 0.665246 16 6 0 5.682571 -0.288589 1.132532 17 6 0 4.808057 -1.355013 0.978624 18 6 0 3.586436 -1.166046 0.346228 19 1 0 2.903012 -1.998798 0.242341 20 1 0 5.076783 -2.334655 1.351923 21 1 0 6.637834 -0.439324 1.620237 22 1 0 6.011445 1.805536 0.787769 23 1 0 3.807713 2.139535 -0.316732 24 8 0 1.510458 1.507518 -0.883155 25 1 0 1.820746 -1.577343 -1.722844 26 1 0 -0.385929 -2.063608 -1.708842 27 1 0 -0.588103 1.612083 -0.853862 28 1 0 -2.639822 2.634796 0.112689 29 8 0 -4.823001 1.049376 0.812819 30 1 0 -6.464231 -0.151951 0.476839 31 1 0 -5.655886 -0.351691 2.077123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1674273 0.1424627 0.1374796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1255.0815807981 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.12D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 6.94D-07 NBFU= 583 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 -0.027106 0.000594 -0.000066 Ang= -3.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998490 0.054926 -0.000686 0.000376 Ang= 6.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466159007 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071368 -0.000050313 0.000219373 2 8 -0.000095641 -0.000455472 0.000037886 3 6 -0.000145617 0.000120357 0.000006832 4 6 0.000518290 0.000044224 0.000007454 5 6 -0.000122631 -0.000021820 -0.000223802 6 6 0.000024042 -0.000319743 0.000404159 7 6 0.000434779 0.000530242 -0.000441983 8 6 -0.000196611 0.000452713 0.000081588 9 1 -0.000018439 -0.000027496 0.000065804 10 6 0.000112728 -0.000487038 -0.000019835 11 6 0.000042222 0.000732453 0.000367909 12 6 -0.000338866 -0.000351332 -0.000651387 13 6 0.000081787 0.000036360 0.000231786 14 6 0.000564810 0.000072444 0.000090110 15 6 -0.000134536 -0.000315947 -0.000551503 16 6 -0.000005637 0.000248554 0.000176718 17 6 -0.000167844 -0.000134393 0.000040548 18 6 0.000291339 0.000099000 0.000077638 19 1 -0.000517660 -0.000083900 -0.000071912 20 1 -0.000146004 0.000077885 0.000193052 21 1 0.000058168 -0.000057854 -0.000027615 22 1 0.000209483 -0.000020421 0.000079076 23 1 0.000050439 0.000007527 -0.000177373 24 8 -0.000564050 0.000190718 -0.000672916 25 1 -0.000149017 -0.000135163 0.000454973 26 1 -0.000264486 -0.000386475 0.000276771 27 1 0.000573915 0.000191277 0.000283073 28 1 -0.000021567 -0.000037214 -0.000035517 29 8 -0.000327800 -0.000230693 -0.000155408 30 1 0.000072337 0.000024099 -0.000042050 31 1 0.000110698 0.000287421 -0.000023451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732453 RMS 0.000274394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908649 RMS 0.000468246 Search for a local minimum. Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00602 0.00870 0.01492 0.01706 Eigenvalues --- 0.01809 0.01954 0.02038 0.02119 0.02158 Eigenvalues --- 0.02183 0.02206 0.02211 0.02222 0.02228 Eigenvalues --- 0.02237 0.02244 0.02255 0.02261 0.02287 Eigenvalues --- 0.02334 0.02350 0.02385 0.02465 0.02736 Eigenvalues --- 0.06776 0.07972 0.10045 0.11801 0.12023 Eigenvalues --- 0.15700 0.15908 0.15985 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16028 0.16096 0.16132 Eigenvalues --- 0.21516 0.22018 0.22090 0.22457 0.23460 Eigenvalues --- 0.23634 0.23845 0.24147 0.24561 0.24932 Eigenvalues --- 0.24991 0.25229 0.27106 0.31837 0.34368 Eigenvalues --- 0.34670 0.34736 0.35016 0.35507 0.35517 Eigenvalues --- 0.35637 0.35642 0.35678 0.35748 0.35860 Eigenvalues --- 0.35945 0.36387 0.37346 0.37689 0.40347 Eigenvalues --- 0.41010 0.42356 0.42394 0.42899 0.45281 Eigenvalues --- 0.45986 0.46306 0.47328 0.48086 0.48798 Eigenvalues --- 0.49191 0.49796 0.50923 0.52015 0.52702 Eigenvalues --- 0.97100 1.07447 RFO step: Lambda=-8.56045772D-05 EMin= 2.15611309D-03 Quartic linear search produced a step of -0.36816. Iteration 1 RMS(Cart)= 0.04272706 RMS(Int)= 0.00025981 Iteration 2 RMS(Cart)= 0.00070681 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69155 0.00001 -0.00007 0.00002 -0.00005 2.69151 R2 2.69458 -0.00007 0.00029 -0.00067 -0.00037 2.69420 R3 2.05999 -0.00004 0.00013 -0.00054 -0.00042 2.05958 R4 2.06348 0.00027 -0.00011 0.00058 0.00047 2.06395 R5 2.58530 -0.00014 -0.00010 0.00014 0.00003 2.58534 R6 2.61785 0.00036 -0.00013 0.00086 0.00074 2.61859 R7 2.58233 -0.00002 -0.00012 -0.00036 -0.00048 2.58185 R8 2.59325 -0.00004 0.00025 -0.00057 -0.00032 2.59292 R9 2.57564 0.00009 -0.00035 0.00032 -0.00003 2.57561 R10 2.64081 0.00009 -0.00032 0.00070 0.00038 2.64119 R11 2.04323 0.00002 -0.00002 0.00008 0.00006 2.04329 R12 2.63830 -0.00022 0.00039 -0.00032 0.00007 2.63837 R13 2.03712 0.00048 -0.00005 -0.00001 -0.00006 2.03705 R14 2.67252 0.00008 0.00032 0.00073 0.00105 2.67357 R15 2.77209 -0.00027 -0.00078 0.00072 -0.00006 2.77203 R16 2.04532 0.00006 -0.00003 0.00013 0.00010 2.04542 R17 2.53573 -0.00087 0.00086 0.00023 0.00108 2.53682 R18 2.05473 0.00046 0.00012 0.00056 0.00067 2.05541 R19 2.80351 -0.00018 -0.00067 -0.00173 -0.00240 2.80111 R20 2.04877 0.00047 -0.00013 0.00016 0.00003 2.04880 R21 2.83549 0.00020 0.00026 0.00080 0.00106 2.83656 R22 2.29271 0.00042 0.00033 0.00026 0.00059 2.29329 R23 2.63344 0.00047 -0.00013 0.00125 0.00112 2.63456 R24 2.63236 0.00004 0.00020 -0.00082 -0.00062 2.63175 R25 2.61728 -0.00019 0.00003 -0.00048 -0.00045 2.61683 R26 2.04529 0.00016 0.00007 -0.00010 -0.00003 2.04526 R27 2.62736 0.00052 -0.00006 0.00078 0.00072 2.62808 R28 2.04543 0.00018 0.00007 0.00011 0.00018 2.04561 R29 2.62238 0.00034 0.00014 -0.00015 -0.00002 2.62237 R30 2.04676 0.00000 -0.00003 0.00007 0.00003 2.04679 R31 2.62393 -0.00007 -0.00022 0.00059 0.00037 2.62429 R32 2.04515 0.00024 0.00006 0.00016 0.00022 2.04538 R33 2.04522 0.00049 0.00008 0.00051 0.00059 2.04580 A1 1.88137 0.00013 0.00003 -0.00007 -0.00003 1.88134 A2 1.90919 -0.00001 0.00026 -0.00054 -0.00028 1.90891 A3 1.90997 0.00007 0.00014 0.00107 0.00121 1.91118 A4 1.90787 -0.00016 -0.00024 -0.00063 -0.00088 1.90700 A5 1.90776 -0.00008 -0.00026 0.00024 -0.00002 1.90774 A6 1.94651 0.00006 0.00008 -0.00008 0.00000 1.94651 A7 1.85461 -0.00008 0.00029 -0.00094 -0.00064 1.85397 A8 1.91230 0.00009 0.00010 -0.00003 0.00008 1.91237 A9 2.24407 -0.00011 -0.00002 -0.00001 -0.00003 2.24404 A10 2.12665 0.00001 -0.00007 0.00002 -0.00005 2.12660 A11 2.12340 0.00017 -0.00013 0.00074 0.00062 2.12402 A12 1.91457 -0.00017 0.00010 -0.00065 -0.00054 1.91403 A13 2.24495 0.00000 0.00005 -0.00013 -0.00008 2.24487 A14 2.04839 -0.00017 0.00018 -0.00050 -0.00031 2.04807 A15 2.11613 0.00007 -0.00011 0.00021 0.00010 2.11623 A16 2.11864 0.00010 -0.00008 0.00029 0.00021 2.11885 A17 2.12309 -0.00010 0.00020 -0.00043 -0.00023 2.12286 A18 2.08180 0.00024 -0.00052 0.00213 0.00160 2.08340 A19 2.07806 -0.00013 0.00033 -0.00162 -0.00129 2.07676 A20 2.08608 0.00048 -0.00056 0.00114 0.00059 2.08667 A21 2.18082 -0.00160 0.00148 -0.00138 0.00009 2.18092 A22 2.01622 0.00112 -0.00090 0.00016 -0.00075 2.01547 A23 2.05814 -0.00038 0.00047 -0.00098 -0.00051 2.05763 A24 2.10891 0.00022 -0.00028 0.00063 0.00034 2.10926 A25 2.11602 0.00016 -0.00018 0.00043 0.00024 2.11626 A26 2.33466 -0.00291 0.00448 -0.00419 0.00030 2.33496 A27 1.95735 0.00156 -0.00181 0.00223 0.00042 1.95778 A28 1.98843 0.00136 -0.00235 0.00184 -0.00050 1.98793 A29 2.27028 -0.00269 0.00319 -0.00632 -0.00309 2.26719 A30 2.02605 0.00121 -0.00215 0.00151 -0.00061 2.02544 A31 1.98471 0.00150 -0.00054 0.00467 0.00416 1.98887 A32 2.03815 -0.00017 -0.00015 -0.00152 -0.00167 2.03649 A33 2.15609 -0.00054 0.00090 0.00105 0.00194 2.15803 A34 2.08840 0.00072 -0.00088 0.00078 -0.00009 2.08831 A35 2.06009 0.00045 0.00005 -0.00009 -0.00004 2.06005 A36 2.13717 -0.00069 0.00001 0.00020 0.00021 2.13738 A37 2.08553 0.00024 -0.00007 -0.00002 -0.00009 2.08544 A38 2.09983 -0.00020 -0.00013 0.00025 0.00013 2.09996 A39 2.06679 0.00012 0.00018 -0.00024 -0.00006 2.06673 A40 2.11656 0.00008 -0.00005 -0.00001 -0.00007 2.11649 A41 2.09382 -0.00003 0.00018 -0.00036 -0.00019 2.09363 A42 2.09387 0.00012 0.00013 -0.00013 0.00000 2.09387 A43 2.09549 -0.00009 -0.00031 0.00049 0.00019 2.09568 A44 2.09502 0.00013 -0.00004 0.00004 0.00000 2.09502 A45 2.09515 -0.00014 -0.00014 0.00006 -0.00007 2.09508 A46 2.09301 0.00001 0.00018 -0.00010 0.00007 2.09308 A47 2.09482 -0.00016 -0.00016 0.00022 0.00007 2.09489 A48 2.09542 0.00016 0.00006 0.00048 0.00054 2.09596 A49 2.09294 0.00000 0.00010 -0.00070 -0.00060 2.09234 A50 2.09725 0.00002 0.00021 -0.00014 0.00007 2.09731 A51 2.09752 -0.00022 -0.00031 0.00105 0.00074 2.09825 A52 2.08813 0.00021 0.00009 -0.00088 -0.00078 2.08735 A53 1.85662 0.00001 0.00029 -0.00038 -0.00007 1.85655 D1 0.09417 0.00016 -0.00838 0.01900 0.01062 0.10479 D2 2.16698 0.00004 -0.00851 0.01790 0.00939 2.17637 D3 -1.97894 0.00015 -0.00816 0.01815 0.00998 -1.96895 D4 -0.09398 -0.00015 0.00815 -0.01765 -0.00950 -0.10347 D5 -2.16763 -0.00012 0.00796 -0.01661 -0.00865 -2.17628 D6 1.98054 -0.00004 0.00819 -0.01627 -0.00808 1.97246 D7 -0.05927 -0.00011 0.00547 -0.01327 -0.00780 -0.06707 D8 3.10179 -0.00005 0.00439 -0.01187 -0.00748 3.09432 D9 -3.11831 0.00004 -0.00179 0.00394 0.00215 -3.11617 D10 0.00058 0.00003 -0.00040 0.00238 0.00198 0.00256 D11 0.00536 -0.00002 -0.00080 0.00265 0.00185 0.00721 D12 3.12426 -0.00003 0.00059 0.00109 0.00168 3.12594 D13 -3.14096 -0.00017 -0.00067 -0.00328 -0.00395 3.13828 D14 -0.01476 0.00002 -0.00012 0.00251 0.00239 -0.01237 D15 0.02223 -0.00010 -0.00187 -0.00173 -0.00360 0.01863 D16 -3.13476 0.00009 -0.00132 0.00407 0.00274 -3.13201 D17 -0.01635 0.00004 0.00188 -0.00212 -0.00024 -0.01659 D18 3.11690 0.00003 0.00206 -0.00238 -0.00032 3.11658 D19 -3.13059 0.00006 0.00020 -0.00024 -0.00003 -3.13063 D20 0.00266 0.00005 0.00038 -0.00050 -0.00012 0.00254 D21 0.05833 0.00007 -0.00485 0.00958 0.00473 0.06307 D22 -3.10799 0.00006 -0.00334 0.00790 0.00456 -3.10343 D23 -0.00058 0.00004 -0.00028 0.00083 0.00055 -0.00003 D24 3.11733 0.00011 0.00006 0.00492 0.00498 3.12230 D25 -3.13382 0.00006 -0.00046 0.00109 0.00063 -3.13319 D26 -0.01592 0.00012 -0.00013 0.00519 0.00506 -0.01085 D27 0.02801 -0.00015 -0.00237 0.00001 -0.00236 0.02564 D28 -3.12545 -0.00026 0.00052 -0.00852 -0.00801 -3.13346 D29 -3.08995 -0.00021 -0.00270 -0.00412 -0.00681 -3.09676 D30 0.03978 -0.00033 0.00020 -0.01266 -0.01246 0.02732 D31 -0.03815 0.00017 0.00339 0.00041 0.00381 -0.03434 D32 3.11891 -0.00002 0.00284 -0.00540 -0.00256 3.11634 D33 3.11422 0.00030 0.00076 0.00818 0.00893 3.12315 D34 -0.01191 0.00011 0.00020 0.00236 0.00256 -0.00935 D35 0.45644 -0.00026 -0.04176 0.04020 -0.00156 0.45488 D36 -2.77165 0.00007 -0.03633 0.03844 0.00210 -2.76954 D37 -2.69659 -0.00038 -0.03897 0.03198 -0.00699 -2.70358 D38 0.35851 -0.00004 -0.03354 0.03021 -0.00333 0.35518 D39 -0.01668 -0.00003 -0.00514 -0.00048 -0.00562 -0.02230 D40 3.04937 0.00034 0.00580 -0.00277 0.00304 3.05241 D41 -3.07062 -0.00037 -0.01066 0.00130 -0.00936 -3.07998 D42 -0.00458 0.00000 0.00028 -0.00099 -0.00070 -0.00528 D43 2.45636 0.00051 0.03688 0.00757 0.04445 2.50081 D44 -0.72071 0.00068 0.03317 0.01780 0.05097 -0.66974 D45 -0.61112 0.00015 0.02618 0.00991 0.03609 -0.57503 D46 2.49499 0.00031 0.02247 0.02014 0.04262 2.53761 D47 2.83141 0.00005 -0.00896 -0.00088 -0.00984 2.82157 D48 -0.34042 0.00013 -0.00941 0.00289 -0.00652 -0.34694 D49 -0.27615 -0.00008 -0.00545 -0.01069 -0.01614 -0.29229 D50 2.83520 -0.00001 -0.00590 -0.00693 -0.01282 2.82239 D51 3.12353 0.00008 0.00032 0.00381 0.00413 3.12766 D52 -0.01743 0.00008 0.00023 0.00281 0.00305 -0.01439 D53 0.01125 0.00003 0.00075 0.00015 0.00091 0.01216 D54 -3.12971 0.00002 0.00067 -0.00084 -0.00018 -3.12989 D55 -3.11161 -0.00011 0.00014 -0.00399 -0.00384 -3.11546 D56 0.00402 -0.00007 -0.00031 -0.00270 -0.00302 0.00100 D57 -0.00068 -0.00003 -0.00031 -0.00017 -0.00048 -0.00116 D58 3.11495 0.00001 -0.00077 0.00112 0.00035 3.11530 D59 -0.01077 -0.00002 -0.00059 -0.00025 -0.00085 -0.01162 D60 3.13377 -0.00005 -0.00063 -0.00181 -0.00243 3.13134 D61 3.13017 -0.00001 -0.00050 0.00077 0.00027 3.13044 D62 -0.00847 -0.00005 -0.00054 -0.00078 -0.00132 -0.00979 D63 -0.00032 0.00001 -0.00002 0.00038 0.00036 0.00004 D64 -3.13812 -0.00003 0.00000 -0.00076 -0.00076 -3.13887 D65 3.13832 0.00005 0.00001 0.00193 0.00195 3.14027 D66 0.00052 0.00001 0.00004 0.00079 0.00083 0.00135 D67 0.01086 -0.00002 0.00046 -0.00040 0.00007 0.01093 D68 -3.12985 -0.00002 0.00048 -0.00147 -0.00100 -3.13085 D69 -3.13452 0.00003 0.00044 0.00074 0.00118 -3.13334 D70 0.00795 0.00002 0.00045 -0.00034 0.00012 0.00807 D71 -0.01034 0.00003 -0.00030 0.00029 0.00000 -0.01034 D72 -3.12611 -0.00001 0.00016 -0.00101 -0.00085 -3.12696 D73 3.13037 0.00003 -0.00031 0.00137 0.00106 3.13143 D74 0.01460 -0.00001 0.00015 0.00006 0.00021 0.01482 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.174175 0.001800 NO RMS Displacement 0.042638 0.001200 NO Predicted change in Energy=-6.346942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281645 1.034471 0.348489 2 8 0 0.247002 0.650097 1.719489 3 6 0 1.500674 0.192076 2.019867 4 6 0 2.282429 0.195044 0.875748 5 6 0 3.581420 -0.246711 0.888999 6 6 0 4.098314 -0.684278 2.111620 7 6 0 3.329492 -0.675078 3.276996 8 6 0 1.983611 -0.242414 3.221802 9 1 0 1.355983 -0.245999 4.103639 10 6 0 3.799682 -1.107386 4.597531 11 6 0 5.008362 -1.170950 5.178183 12 6 0 6.343723 -0.827077 4.634373 13 6 0 7.316185 -0.193120 5.585973 14 6 0 8.668948 -0.211475 5.249301 15 6 0 9.605250 0.374162 6.084735 16 6 0 9.195359 0.996352 7.259032 17 6 0 7.849046 1.030420 7.593664 18 6 0 6.911055 0.431889 6.762720 19 1 0 5.861221 0.474446 7.023571 20 1 0 7.528050 1.523091 8.502375 21 1 0 9.926299 1.457045 7.912199 22 1 0 10.655176 0.348300 5.822493 23 1 0 8.963267 -0.692322 4.325426 24 8 0 6.684342 -1.057160 3.492547 25 1 0 5.020388 -1.464760 6.221722 26 1 0 2.977981 -1.368492 5.260604 27 1 0 5.109567 -1.054979 2.155792 28 1 0 4.177724 -0.262645 -0.012829 29 8 0 1.551365 0.656105 -0.178108 30 1 0 -0.503822 0.508854 -0.194293 31 1 0 0.166682 2.117796 0.270508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424283 0.000000 3 C 2.233644 1.368102 0.000000 4 C 2.232885 2.249874 1.385698 0.000000 5 C 3.580795 3.551383 2.408506 1.372115 0.000000 6 C 4.541991 4.094743 2.743018 2.366014 1.397657 7 C 4.559395 3.699143 2.382626 2.760334 2.439159 8 C 3.575339 2.463601 1.366256 2.405125 2.827540 9 H 4.110348 2.777949 2.134233 3.387049 3.909793 10 C 5.917642 4.898307 3.690310 4.224932 3.813346 11 C 7.108564 6.160302 4.912909 5.273291 4.613836 12 C 7.653950 6.917268 5.597271 5.627264 4.689879 13 C 8.855675 8.101485 6.832691 6.904751 6.001076 14 C 9.793732 9.172298 7.872500 7.751183 6.700479 15 C 10.966774 10.329972 9.068653 8.988288 7.979203 16 C 11.278801 10.529934 9.343655 9.443357 8.581307 17 C 10.476551 9.614658 8.489515 8.764443 8.049610 18 C 9.244163 8.360108 7.198916 7.492444 6.785836 19 H 8.717913 7.725516 6.643129 7.119097 6.584112 20 H 10.919478 9.989160 8.951189 9.351239 8.756231 21 H 12.264079 11.519098 10.359097 10.465803 9.616944 22 H 11.749285 11.191774 9.914095 9.726081 8.644734 23 H 9.704041 9.195992 7.860538 7.571082 6.400928 24 O 7.433340 6.891865 5.531708 5.271858 4.130788 25 H 7.949636 6.894051 5.726175 6.231437 5.656166 26 H 6.096994 4.906368 3.888468 4.706952 4.553401 27 H 5.562461 5.171284 3.820697 3.345710 2.143197 28 H 4.122195 4.391423 3.391934 2.142706 1.081261 29 O 1.425712 2.302666 2.246995 1.362955 2.464735 30 H 1.089882 2.060642 3.003474 3.001110 4.293437 31 H 1.092195 2.064010 2.923729 2.922273 4.199269 6 7 8 9 10 6 C 0.000000 7 C 1.396164 0.000000 8 C 2.428933 1.414793 0.000000 9 H 3.417690 2.182243 1.082390 0.000000 10 C 2.539283 1.466895 2.436990 2.637723 0.000000 11 C 3.235560 2.584377 3.720044 3.917914 1.342425 12 C 3.380316 3.309254 4.620364 5.049444 2.559703 13 C 4.760994 4.632211 5.833359 6.141997 3.765461 14 C 5.564107 5.710928 6.986089 7.402242 4.993717 15 C 6.872575 6.954814 8.164921 8.506453 6.173442 16 C 7.436413 7.284139 8.357217 8.541414 6.373589 17 C 6.860101 6.478326 7.425403 7.481269 5.472146 18 C 5.548881 5.118910 6.105120 6.195892 4.091217 19 H 5.345816 4.665606 5.477517 5.416845 3.554969 20 H 7.581380 7.054390 7.857624 7.782864 6.005660 21 H 8.496905 8.339599 9.379461 9.531831 7.422855 22 H 7.604554 7.822563 9.072407 9.475370 7.114587 23 H 5.344977 5.730526 7.080678 7.623593 5.187382 24 O 2.955257 3.383410 4.778492 5.424281 3.089462 25 H 4.283960 3.486279 4.440233 4.404488 2.062968 26 H 3.411656 2.130512 2.532496 2.286796 1.087674 27 H 1.077963 2.137777 3.401211 4.305572 2.771396 28 H 2.167340 3.422360 3.908628 4.990772 4.702331 29 O 3.677829 4.107497 3.543100 4.380106 5.565210 30 H 5.283980 5.305265 4.292019 4.743511 6.640327 31 H 5.167111 5.180973 4.193084 4.657774 6.505661 11 12 13 14 15 11 C 0.000000 12 C 1.482285 0.000000 13 C 2.539388 1.501042 0.000000 14 C 3.784909 2.482694 1.394149 0.000000 15 C 4.933618 3.766176 2.410475 1.384768 0.000000 16 C 5.153453 4.283171 2.783031 2.403117 1.390720 17 C 4.330134 3.804431 2.410770 2.776793 2.406615 18 C 2.949592 2.537070 1.392660 2.407185 2.778791 19 H 2.615369 2.763158 2.151570 3.391438 3.861247 20 H 4.965575 4.678393 3.390526 3.859126 3.388182 21 H 6.210258 5.366210 3.866144 3.384659 2.148333 22 H 5.883006 4.624042 3.390860 2.141728 1.082490 23 H 4.074010 2.641139 2.133322 1.082305 2.155157 24 O 2.379753 1.213559 2.351218 2.782091 4.159306 25 H 1.084179 2.162761 2.700358 3.978482 4.941797 26 H 2.041633 3.466052 4.506371 5.807402 6.901936 27 H 3.026308 2.778209 4.168706 4.790667 6.139235 28 H 5.334940 5.158161 6.418829 6.918362 8.188031 29 O 6.631652 6.951726 8.196278 8.992745 10.206261 30 H 7.878414 8.484668 9.749705 10.690711 11.901162 31 H 7.638259 8.116122 9.203799 10.124348 11.221946 16 17 18 19 20 16 C 0.000000 17 C 1.387696 0.000000 18 C 2.404784 1.388716 0.000000 19 H 3.382944 2.141392 1.082593 0.000000 20 H 2.145525 1.082367 2.144248 2.462689 0.000000 21 H 1.083116 2.144401 3.385844 4.275515 2.470682 22 H 2.148180 3.387728 3.861276 4.943734 4.282618 23 H 3.392865 3.858849 3.378732 4.273644 4.941134 24 O 4.970767 4.746966 3.600375 3.935922 5.698062 25 H 4.956155 4.013659 2.732139 2.260638 4.518518 26 H 6.945646 5.909757 4.578952 3.849357 6.290744 27 H 6.851621 6.436155 5.165262 5.157461 7.264615 28 H 8.924220 8.544551 7.339043 7.272441 9.323210 29 O 10.670401 10.010062 8.772209 8.394763 10.574650 30 H 12.241887 11.432178 10.167908 9.623539 11.881568 31 H 11.472320 10.669101 9.511976 8.985112 11.059252 21 22 23 24 25 21 H 0.000000 22 H 2.475369 0.000000 23 H 4.290939 2.487300 0.000000 24 O 6.030327 4.813677 2.453629 0.000000 25 H 5.955051 5.932740 4.442848 3.222310 0.000000 26 H 7.955737 7.886851 6.095524 4.118260 2.259301 27 H 7.915011 6.794679 4.437323 2.065632 4.087501 28 H 9.940298 8.739658 6.473523 4.382014 6.405060 29 O 11.671937 10.907856 8.777036 6.538841 7.582217 30 H 13.243931 12.678750 10.559188 8.228905 8.693520 31 H 12.412984 11.998507 10.085586 7.933585 8.474086 26 27 28 29 30 26 H 0.000000 27 H 3.779128 0.000000 28 H 5.520088 2.489787 0.000000 29 O 5.976104 4.586469 2.787325 0.000000 30 H 6.738195 6.283200 4.748158 2.060519 0.000000 31 H 6.705122 6.168704 4.672819 2.062800 1.803970 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.542362 -0.155141 0.975582 2 8 0 -4.732518 -1.210013 0.465701 3 6 0 -3.548143 -0.636203 0.091934 4 6 0 -3.621694 0.736410 0.267098 5 6 0 -2.575847 1.562060 -0.060324 6 6 0 -1.417197 0.962492 -0.561816 7 6 0 -1.320622 -0.420648 -0.725739 8 6 0 -2.429070 -1.240239 -0.407538 9 1 0 -2.392293 -2.313107 -0.545998 10 6 0 -0.139701 -1.126233 -1.235011 11 6 0 1.173952 -0.850050 -1.247005 12 6 0 1.900263 0.338848 -0.740882 13 6 0 3.242369 0.092960 -0.115248 14 6 0 4.112980 1.174149 0.014054 15 6 0 5.356459 1.004263 0.599273 16 6 0 5.735640 -0.246868 1.073610 17 6 0 4.868710 -1.324537 0.960639 18 6 0 3.626784 -1.157597 0.362071 19 1 0 2.950502 -1.999876 0.289851 20 1 0 5.158961 -2.296396 1.338478 21 1 0 6.706927 -0.380699 1.533860 22 1 0 6.031751 1.845606 0.688191 23 1 0 3.792174 2.140463 -0.352967 24 8 0 1.480654 1.473644 -0.835176 25 1 0 1.820888 -1.629734 -1.633025 26 1 0 -0.386578 -2.110859 -1.625646 27 1 0 -0.582110 1.581883 -0.846398 28 1 0 -2.649394 2.634318 0.057900 29 8 0 -4.848349 1.071090 0.757967 30 1 0 -6.489108 -0.133092 0.436111 31 1 0 -5.695151 -0.298256 2.047526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056173 0.1413826 0.1359708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.5396335557 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.10D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 6.84D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010986 -0.000466 -0.000616 Ang= 1.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466231222 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065902 -0.000093212 0.000107158 2 8 -0.000051707 -0.000285597 -0.000104895 3 6 -0.000012451 0.000312720 0.000060953 4 6 0.000281581 0.000189549 -0.000014597 5 6 -0.000129100 0.000001338 -0.000021538 6 6 -0.000095590 -0.000107077 0.000088468 7 6 0.000120602 0.000209240 -0.000070075 8 6 -0.000113548 -0.000131914 -0.000064014 9 1 0.000022854 0.000051808 0.000062529 10 6 0.000056665 -0.000260621 -0.000185842 11 6 -0.000080618 0.000037281 0.000122264 12 6 -0.000294426 0.000655152 -0.000055611 13 6 0.000537930 -0.000400060 -0.000197460 14 6 -0.000068247 -0.000006237 0.000078848 15 6 -0.000103074 -0.000152484 -0.000229416 16 6 -0.000002746 0.000069917 0.000058203 17 6 -0.000095361 -0.000052597 -0.000002034 18 6 0.000153535 0.000180155 0.000344100 19 1 -0.000269960 -0.000007321 -0.000085848 20 1 -0.000040972 0.000091415 0.000131241 21 1 0.000061697 -0.000008821 -0.000012318 22 1 0.000161880 0.000021068 0.000045496 23 1 0.000036949 -0.000021152 -0.000218223 24 8 0.000306511 -0.000134644 0.000013838 25 1 -0.000071248 -0.000158892 0.000169746 26 1 -0.000151998 -0.000016638 0.000154822 27 1 -0.000049234 0.000077241 -0.000098869 28 1 0.000007012 0.000000982 -0.000025264 29 8 -0.000153627 -0.000326486 -0.000133519 30 1 -0.000036692 0.000052120 -0.000020813 31 1 0.000139283 0.000213767 0.000102670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655152 RMS 0.000166255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493171 RMS 0.000124349 Search for a local minimum. Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -7.22D-05 DEPred=-6.35D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 1.0174D+00 2.9636D-01 Trust test= 1.14D+00 RLast= 9.88D-02 DXMaxT set to 6.05D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00453 0.00803 0.01455 0.01701 Eigenvalues --- 0.01785 0.01950 0.02009 0.02129 0.02148 Eigenvalues --- 0.02190 0.02205 0.02211 0.02222 0.02225 Eigenvalues --- 0.02237 0.02243 0.02254 0.02272 0.02286 Eigenvalues --- 0.02290 0.02358 0.02398 0.02430 0.02738 Eigenvalues --- 0.07481 0.07971 0.10047 0.11796 0.12023 Eigenvalues --- 0.15746 0.15969 0.15987 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.16027 0.16059 0.16140 Eigenvalues --- 0.21542 0.22019 0.22078 0.22458 0.23460 Eigenvalues --- 0.23663 0.23835 0.24278 0.24622 0.24946 Eigenvalues --- 0.24993 0.25135 0.28113 0.31844 0.34493 Eigenvalues --- 0.34657 0.34751 0.34948 0.35507 0.35511 Eigenvalues --- 0.35632 0.35641 0.35685 0.35741 0.35854 Eigenvalues --- 0.36122 0.36392 0.36955 0.37666 0.40401 Eigenvalues --- 0.40975 0.42354 0.42410 0.43040 0.45272 Eigenvalues --- 0.46093 0.46648 0.47277 0.48100 0.48792 Eigenvalues --- 0.49140 0.49411 0.50931 0.51997 0.52917 Eigenvalues --- 0.97096 1.25896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.60410000D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26342 -0.26342 Iteration 1 RMS(Cart)= 0.02872861 RMS(Int)= 0.00011970 Iteration 2 RMS(Cart)= 0.00036271 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69151 -0.00008 -0.00001 -0.00018 -0.00020 2.69131 R2 2.69420 0.00004 -0.00010 0.00010 -0.00001 2.69420 R3 2.05958 0.00001 -0.00011 0.00003 -0.00008 2.05950 R4 2.06395 0.00019 0.00012 0.00029 0.00041 2.06436 R5 2.58534 -0.00007 0.00001 -0.00010 -0.00009 2.58525 R6 2.61859 0.00005 0.00019 0.00015 0.00034 2.61893 R7 2.58185 0.00002 -0.00013 -0.00005 -0.00018 2.58167 R8 2.59292 -0.00012 -0.00009 -0.00021 -0.00030 2.59262 R9 2.57561 0.00005 -0.00001 0.00012 0.00011 2.57572 R10 2.64119 0.00007 0.00010 0.00014 0.00024 2.64142 R11 2.04329 0.00003 0.00002 0.00006 0.00008 2.04337 R12 2.63837 0.00002 0.00002 -0.00011 -0.00009 2.63828 R13 2.03705 -0.00007 -0.00002 -0.00016 -0.00018 2.03687 R14 2.67357 0.00006 0.00028 0.00020 0.00048 2.67405 R15 2.77203 0.00024 -0.00002 0.00027 0.00025 2.77228 R16 2.04542 0.00003 0.00003 0.00002 0.00005 2.04547 R17 2.53682 0.00026 0.00029 0.00056 0.00084 2.53766 R18 2.05541 0.00021 0.00018 0.00019 0.00036 2.05577 R19 2.80111 0.00039 -0.00063 0.00003 -0.00060 2.80051 R20 2.04880 0.00021 0.00001 0.00001 0.00002 2.04882 R21 2.83656 0.00008 0.00028 0.00014 0.00042 2.83697 R22 2.29329 0.00010 0.00015 0.00009 0.00024 2.29354 R23 2.63456 -0.00004 0.00030 -0.00024 0.00006 2.63462 R24 2.63175 0.00034 -0.00016 0.00049 0.00032 2.63207 R25 2.61683 -0.00002 -0.00012 -0.00007 -0.00019 2.61665 R26 2.04526 0.00020 -0.00001 0.00028 0.00027 2.04553 R27 2.62808 0.00024 0.00019 0.00025 0.00044 2.62852 R28 2.04561 0.00014 0.00005 0.00022 0.00026 2.04587 R29 2.62237 0.00017 0.00000 0.00003 0.00003 2.62239 R30 2.04679 0.00003 0.00001 0.00008 0.00009 2.04688 R31 2.62429 -0.00001 0.00010 0.00015 0.00025 2.62454 R32 2.04538 0.00017 0.00006 0.00018 0.00024 2.04561 R33 2.04580 0.00025 0.00015 0.00033 0.00048 2.04629 A1 1.88134 0.00004 -0.00001 -0.00029 -0.00032 1.88102 A2 1.90891 -0.00001 -0.00007 0.00067 0.00060 1.90951 A3 1.91118 -0.00004 0.00032 -0.00076 -0.00044 1.91074 A4 1.90700 -0.00002 -0.00023 0.00049 0.00027 1.90726 A5 1.90774 -0.00005 -0.00001 -0.00071 -0.00071 1.90702 A6 1.94651 0.00007 0.00000 0.00058 0.00058 1.94709 A7 1.85397 0.00000 -0.00017 -0.00012 -0.00032 1.85366 A8 1.91237 0.00003 0.00002 -0.00016 -0.00015 1.91222 A9 2.24404 -0.00004 -0.00001 0.00008 0.00008 2.24412 A10 2.12660 0.00001 -0.00001 0.00004 0.00002 2.12662 A11 2.12402 -0.00003 0.00016 -0.00014 0.00002 2.12404 A12 1.91403 -0.00004 -0.00014 -0.00012 -0.00027 1.91376 A13 2.24487 0.00006 -0.00002 0.00022 0.00020 2.24507 A14 2.04807 0.00003 -0.00008 0.00006 -0.00002 2.04805 A15 2.11623 -0.00002 0.00003 -0.00004 -0.00001 2.11622 A16 2.11885 -0.00001 0.00006 -0.00003 0.00003 2.11888 A17 2.12286 0.00005 -0.00006 0.00018 0.00012 2.12299 A18 2.08340 -0.00013 0.00042 -0.00036 0.00006 2.08346 A19 2.07676 0.00008 -0.00034 0.00020 -0.00015 2.07661 A20 2.08667 -0.00010 0.00015 -0.00032 -0.00016 2.08651 A21 2.18092 0.00029 0.00002 0.00062 0.00064 2.18155 A22 2.01547 -0.00019 -0.00020 -0.00036 -0.00057 2.01491 A23 2.05763 0.00004 -0.00013 0.00012 -0.00001 2.05762 A24 2.10926 0.00001 0.00009 0.00005 0.00014 2.10940 A25 2.11626 -0.00005 0.00006 -0.00019 -0.00013 2.11613 A26 2.33496 0.00049 0.00008 0.00189 0.00197 2.33693 A27 1.95778 -0.00023 0.00011 -0.00085 -0.00074 1.95704 A28 1.98793 -0.00027 -0.00013 -0.00099 -0.00113 1.98681 A29 2.26719 0.00034 -0.00081 0.00035 -0.00047 2.26672 A30 2.02544 -0.00025 -0.00016 -0.00098 -0.00115 2.02430 A31 1.98887 -0.00008 0.00110 0.00081 0.00190 1.99076 A32 2.03649 0.00025 -0.00044 0.00131 0.00087 2.03735 A33 2.15803 0.00013 0.00051 0.00005 0.00056 2.15859 A34 2.08831 -0.00039 -0.00002 -0.00140 -0.00143 2.08688 A35 2.06005 -0.00006 -0.00001 -0.00092 -0.00093 2.05913 A36 2.13738 -0.00007 0.00006 0.00076 0.00082 2.13819 A37 2.08544 0.00013 -0.00002 0.00015 0.00013 2.08557 A38 2.09996 -0.00010 0.00003 -0.00016 -0.00012 2.09984 A39 2.06673 0.00004 -0.00002 -0.00007 -0.00009 2.06664 A40 2.11649 0.00006 -0.00002 0.00023 0.00021 2.11670 A41 2.09363 0.00002 -0.00005 0.00011 0.00006 2.09369 A42 2.09387 0.00008 0.00000 0.00040 0.00040 2.09427 A43 2.09568 -0.00011 0.00005 -0.00051 -0.00046 2.09522 A44 2.09502 0.00009 0.00000 0.00014 0.00015 2.09517 A45 2.09508 -0.00009 -0.00002 -0.00028 -0.00030 2.09477 A46 2.09308 0.00000 0.00002 0.00014 0.00016 2.09324 A47 2.09489 -0.00013 0.00002 -0.00026 -0.00024 2.09464 A48 2.09596 0.00006 0.00014 0.00006 0.00020 2.09616 A49 2.09234 0.00007 -0.00016 0.00020 0.00004 2.09238 A50 2.09731 -0.00002 0.00002 0.00000 0.00002 2.09734 A51 2.09825 -0.00013 0.00019 -0.00024 -0.00005 2.09821 A52 2.08735 0.00015 -0.00021 0.00021 0.00000 2.08735 A53 1.85655 -0.00004 -0.00002 -0.00033 -0.00037 1.85617 D1 0.10479 0.00011 0.00280 0.00809 0.01088 0.11567 D2 2.17637 0.00011 0.00247 0.00888 0.01135 2.18772 D3 -1.96895 0.00016 0.00263 0.00954 0.01217 -1.95678 D4 -0.10347 -0.00012 -0.00250 -0.00839 -0.01089 -0.11437 D5 -2.17628 -0.00012 -0.00228 -0.00930 -0.01158 -2.18785 D6 1.97246 -0.00016 -0.00213 -0.00987 -0.01200 1.96046 D7 -0.06707 -0.00006 -0.00205 -0.00476 -0.00681 -0.07387 D8 3.09432 0.00001 -0.00197 -0.00216 -0.00412 3.09019 D9 -3.11617 0.00003 0.00057 0.00141 0.00198 -3.11419 D10 0.00256 -0.00002 0.00052 -0.00051 0.00001 0.00257 D11 0.00721 -0.00003 0.00049 -0.00098 -0.00049 0.00672 D12 3.12594 -0.00007 0.00044 -0.00290 -0.00246 3.12348 D13 3.13828 -0.00004 -0.00104 -0.00057 -0.00161 3.13666 D14 -0.01237 -0.00005 0.00063 -0.00234 -0.00171 -0.01408 D15 0.01863 0.00003 -0.00095 0.00232 0.00137 0.02000 D16 -3.13201 0.00002 0.00072 0.00055 0.00127 -3.13074 D17 -0.01659 0.00001 -0.00006 -0.00048 -0.00055 -0.01714 D18 3.11658 -0.00001 -0.00009 -0.00033 -0.00042 3.11616 D19 -3.13063 0.00007 -0.00001 0.00184 0.00183 -3.12879 D20 0.00254 0.00004 -0.00003 0.00199 0.00196 0.00451 D21 0.06307 0.00008 0.00125 0.00554 0.00679 0.06985 D22 -3.10343 0.00003 0.00120 0.00344 0.00464 -3.09879 D23 -0.00003 0.00001 0.00014 0.00052 0.00066 0.00064 D24 3.12230 -0.00002 0.00131 0.00128 0.00259 3.12489 D25 -3.13319 0.00003 0.00017 0.00037 0.00054 -3.13265 D26 -0.01085 0.00000 0.00133 0.00112 0.00246 -0.00839 D27 0.02564 -0.00001 -0.00062 0.00083 0.00021 0.02586 D28 -3.13346 -0.00013 -0.00211 -0.00341 -0.00552 -3.13898 D29 -3.09676 0.00002 -0.00179 0.00009 -0.00170 -3.09846 D30 0.02732 -0.00010 -0.00328 -0.00416 -0.00744 0.01988 D31 -0.03434 0.00000 0.00100 -0.00222 -0.00122 -0.03556 D32 3.11634 0.00000 -0.00068 -0.00044 -0.00112 3.11523 D33 3.12315 0.00010 0.00235 0.00163 0.00398 3.12713 D34 -0.00935 0.00010 0.00067 0.00340 0.00407 -0.00528 D35 0.45488 0.00008 -0.00041 0.00479 0.00438 0.45926 D36 -2.76954 0.00010 0.00055 0.00543 0.00599 -2.76356 D37 -2.70358 -0.00003 -0.00184 0.00070 -0.00115 -2.70473 D38 0.35518 -0.00002 -0.00088 0.00134 0.00046 0.35564 D39 -0.02230 0.00002 -0.00148 0.00070 -0.00077 -0.02307 D40 3.05241 0.00014 0.00080 0.00428 0.00508 3.05749 D41 -3.07998 0.00001 -0.00247 0.00004 -0.00242 -3.08241 D42 -0.00528 0.00013 -0.00019 0.00362 0.00343 -0.00185 D43 2.50081 0.00034 0.01171 0.01879 0.03050 2.53131 D44 -0.66974 -0.00002 0.01343 0.01717 0.03060 -0.63914 D45 -0.57503 0.00023 0.00951 0.01533 0.02484 -0.55019 D46 2.53761 -0.00013 0.01123 0.01371 0.02493 2.56254 D47 2.82157 -0.00018 -0.00259 -0.00508 -0.00767 2.81389 D48 -0.34694 -0.00019 -0.00172 -0.00523 -0.00695 -0.35389 D49 -0.29229 0.00015 -0.00425 -0.00355 -0.00780 -0.30009 D50 2.82239 0.00014 -0.00338 -0.00370 -0.00707 2.81531 D51 3.12766 0.00001 0.00109 0.00078 0.00187 3.12953 D52 -0.01439 0.00003 0.00080 0.00116 0.00196 -0.01242 D53 0.01216 0.00003 0.00024 0.00092 0.00115 0.01331 D54 -3.12989 0.00004 -0.00005 0.00130 0.00125 -3.12864 D55 -3.11546 0.00000 -0.00101 -0.00034 -0.00136 -3.11681 D56 0.00100 -0.00003 -0.00079 -0.00153 -0.00233 -0.00133 D57 -0.00116 -0.00002 -0.00013 -0.00051 -0.00064 -0.00180 D58 3.11530 -0.00004 0.00009 -0.00170 -0.00161 3.11369 D59 -0.01162 -0.00002 -0.00022 -0.00057 -0.00079 -0.01241 D60 3.13134 -0.00001 -0.00064 -0.00032 -0.00096 3.13037 D61 3.13044 -0.00004 0.00007 -0.00096 -0.00089 3.12955 D62 -0.00979 -0.00003 -0.00035 -0.00071 -0.00106 -0.01085 D63 0.00004 0.00000 0.00009 -0.00019 -0.00009 -0.00005 D64 -3.13887 0.00001 -0.00020 0.00047 0.00027 -3.13861 D65 3.14027 0.00000 0.00051 -0.00043 0.00008 3.14035 D66 0.00135 0.00000 0.00022 0.00022 0.00044 0.00179 D67 0.01093 0.00001 0.00002 0.00059 0.00061 0.01153 D68 -3.13085 0.00002 -0.00026 0.00081 0.00055 -3.13030 D69 -3.13334 0.00000 0.00031 -0.00007 0.00025 -3.13310 D70 0.00807 0.00002 0.00003 0.00016 0.00019 0.00826 D71 -0.01034 0.00000 0.00000 -0.00024 -0.00024 -0.01058 D72 -3.12696 0.00003 -0.00022 0.00095 0.00073 -3.12623 D73 3.13143 -0.00001 0.00028 -0.00046 -0.00018 3.13125 D74 0.01482 0.00002 0.00006 0.00073 0.00078 0.01560 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.125658 0.001800 NO RMS Displacement 0.028644 0.001200 NO Predicted change in Energy=-1.589232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263423 1.006509 0.332099 2 8 0 0.230814 0.627414 1.704508 3 6 0 1.488805 0.183692 2.008061 4 6 0 2.269186 0.181965 0.862782 5 6 0 3.571239 -0.250101 0.878303 6 6 0 4.093104 -0.672153 2.104404 7 6 0 3.325812 -0.658160 3.270682 8 6 0 1.976179 -0.236810 3.213066 9 1 0 1.349438 -0.238098 4.095574 10 6 0 3.798362 -1.080450 4.593761 11 6 0 5.006436 -1.133436 5.177760 12 6 0 6.340376 -0.784318 4.634669 13 6 0 7.321927 -0.175929 5.593943 14 6 0 8.673240 -0.202825 5.251944 15 6 0 9.618647 0.357179 6.094507 16 6 0 9.219494 0.963071 7.281233 17 6 0 7.874736 1.006626 7.621038 18 6 0 6.927452 0.433024 6.782868 19 1 0 5.878655 0.483448 7.047526 20 1 0 7.562086 1.487135 8.539268 21 1 0 9.957929 1.403899 7.939736 22 1 0 10.667645 0.324192 5.828800 23 1 0 8.958956 -0.669825 4.318150 24 8 0 6.674542 -0.990665 3.486283 25 1 0 5.017051 -1.426982 6.221400 26 1 0 2.977571 -1.345446 5.256732 27 1 0 5.107789 -1.032748 2.151121 28 1 0 4.166396 -0.270231 -0.024249 29 8 0 1.532400 0.625769 -0.194570 30 1 0 -0.523040 0.479619 -0.207911 31 1 0 0.149768 2.089937 0.250682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424178 0.000000 3 C 2.233257 1.368055 0.000000 4 C 2.232618 2.249864 1.385879 0.000000 5 C 3.580371 3.551210 2.408539 1.371956 0.000000 6 C 4.541523 4.094640 2.743015 2.365971 1.397782 7 C 4.559015 3.699272 2.382755 2.760480 2.439308 8 C 3.574821 2.463520 1.366160 2.405216 2.827634 9 H 4.110014 2.778062 2.134254 3.387231 3.909907 10 C 5.917174 4.898161 3.690251 4.225195 3.813881 11 C 7.110272 6.162032 4.914830 5.276538 4.617943 12 C 7.658233 6.921386 5.601237 5.633420 4.697211 13 C 8.882997 8.127543 6.856617 6.931245 6.025813 14 C 9.817963 9.195007 7.892293 7.773334 6.720222 15 C 11.006688 10.367088 9.100740 9.023093 8.009289 16 C 11.335941 10.583426 9.390279 9.492809 8.623925 17 C 10.538535 9.673607 8.541829 8.819086 8.097155 18 C 9.292502 8.406694 7.241536 7.537234 6.826032 19 H 8.769343 7.776032 6.690056 7.167302 6.627335 20 H 10.993594 10.059852 9.013345 9.415238 8.811086 21 H 12.329538 11.580059 10.411520 10.521082 9.663817 22 H 11.786735 11.226272 9.943284 9.757852 8.671574 23 H 9.711385 9.202957 7.865632 7.577476 6.405951 24 O 7.418897 6.878556 5.518707 5.259751 4.120738 25 H 7.950014 6.894268 5.726694 6.233319 5.658984 26 H 6.095105 4.904605 3.886973 4.705486 4.552237 27 H 5.561951 5.171121 3.820634 3.345596 2.143265 28 H 4.121923 4.391261 3.392023 2.142594 1.081303 29 O 1.425709 2.302308 2.246978 1.363014 2.464766 30 H 1.089838 2.060942 3.007594 3.005247 4.298311 31 H 1.092411 2.063771 2.918076 2.916669 4.192393 6 7 8 9 10 6 C 0.000000 7 C 1.396116 0.000000 8 C 2.428998 1.415049 0.000000 9 H 3.417728 2.182418 1.082417 0.000000 10 C 2.539779 1.467027 2.436882 2.637229 0.000000 11 C 3.239209 2.585988 3.721078 3.917447 1.342872 12 C 3.386008 3.311189 4.622438 5.049598 2.559531 13 C 4.780002 4.647475 5.852290 6.157889 3.772802 14 C 5.577179 5.720815 7.000629 7.414615 4.996786 15 C 6.892899 6.971705 8.189190 8.528183 6.180189 16 C 7.466819 7.310841 8.393766 8.574906 6.386482 17 C 6.895816 6.510746 7.467886 7.520489 5.489728 18 C 5.580589 5.147616 6.140625 6.227857 4.107798 19 H 5.381269 4.699450 5.518258 5.454215 3.576920 20 H 7.622588 7.092695 7.908399 7.830699 6.027035 21 H 8.529787 8.368819 9.420280 9.569737 7.436922 22 H 7.621576 7.836549 9.093864 9.494695 7.119367 23 H 5.345764 5.729716 7.082930 7.625005 5.184237 24 O 2.945312 3.372097 4.766294 5.412424 3.083339 25 H 4.286386 3.486849 4.439987 4.402723 2.062644 26 H 3.410999 2.130265 2.531488 2.285897 1.087866 27 H 1.077867 2.137564 3.401210 4.305528 2.771888 28 H 2.167505 3.422520 3.908756 4.990914 4.702969 29 O 3.677919 4.107647 3.543016 4.380076 5.565417 30 H 5.289818 5.311196 4.296795 4.747765 6.645628 31 H 5.159005 5.172977 4.186317 4.652112 6.498148 11 12 13 14 15 11 C 0.000000 12 C 1.481967 0.000000 13 C 2.539985 1.501262 0.000000 14 C 3.783780 2.482221 1.394179 0.000000 15 C 4.933036 3.765794 2.410330 1.384669 0.000000 16 C 5.154590 4.283339 2.782989 2.403272 1.390952 17 C 4.333199 3.805278 2.411047 2.777226 2.406928 18 C 2.953045 2.537980 1.392830 2.407448 2.778871 19 H 2.621279 2.764470 2.151909 3.391871 3.861570 20 H 4.969756 4.679527 3.390929 3.859680 3.388673 21 H 6.211591 5.366419 3.866149 3.384703 2.148396 22 H 5.881991 4.623852 3.391034 2.141999 1.082629 23 H 4.071398 2.640125 2.133413 1.082449 2.155313 24 O 2.379928 1.213688 2.350560 2.780835 4.157796 25 H 1.084189 2.163774 2.696532 3.975691 4.937004 26 H 2.041440 3.465585 4.511642 5.809153 6.906858 27 H 3.030009 2.783702 4.182053 4.797532 6.150611 28 H 5.339634 5.166816 6.444405 6.939337 8.219480 29 O 6.635183 6.958917 8.226070 9.019018 10.247537 30 H 7.885588 8.494386 9.779302 10.716684 11.941075 31 H 7.632395 8.111986 9.226292 10.144899 11.261102 16 17 18 19 20 16 C 0.000000 17 C 1.387710 0.000000 18 C 2.404740 1.388846 0.000000 19 H 3.383173 2.141721 1.082849 0.000000 20 H 2.145763 1.082491 2.144493 2.463052 0.000000 21 H 1.083163 2.144549 3.385961 4.275950 2.471119 22 H 2.148225 3.387945 3.861494 4.944196 4.282940 23 H 3.393242 3.859416 3.379072 4.274083 4.941818 24 O 4.969457 4.746139 3.599768 3.935593 5.697358 25 H 4.949356 4.005970 2.724794 2.252685 4.510188 26 H 6.956253 5.924897 4.592778 3.868861 6.310019 27 H 6.870768 6.460265 5.187749 5.183422 7.292586 28 H 8.967993 8.592587 7.379353 7.315043 9.378320 29 O 10.728132 10.072437 8.822040 8.447374 10.647957 30 H 12.297885 11.493164 10.216800 9.675902 11.953974 31 H 11.530759 10.731768 9.557815 9.033164 11.135821 21 22 23 24 25 21 H 0.000000 22 H 2.474978 0.000000 23 H 4.291173 2.487921 0.000000 24 O 6.028914 4.812598 2.452241 0.000000 25 H 5.948011 5.928740 4.442326 3.227772 0.000000 26 H 7.967610 7.890006 6.092157 4.114360 2.257590 27 H 7.935311 6.802838 4.433871 2.058918 4.090333 28 H 9.988475 8.767996 6.479563 4.374204 6.408574 29 O 11.737204 10.946444 8.786179 6.527110 7.584277 30 H 13.307485 12.716032 10.569518 8.222773 8.698493 31 H 12.481676 12.035739 10.087735 7.907712 8.468096 26 27 28 29 30 26 H 0.000000 27 H 3.778946 0.000000 28 H 5.518891 2.489957 0.000000 29 O 5.974186 4.586540 2.787429 0.000000 30 H 6.741473 6.289557 4.752559 2.060672 0.000000 31 H 6.697676 6.159936 4.666828 2.062452 1.804466 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562106 -0.147363 0.956701 2 8 0 -4.749422 -1.206520 0.460706 3 6 0 -3.561225 -0.636374 0.093696 4 6 0 -3.637935 0.738378 0.251286 5 6 0 -2.589995 1.561110 -0.076126 6 6 0 -1.425585 0.956700 -0.558445 7 6 0 -1.325854 -0.428157 -0.704605 8 6 0 -2.437039 -1.245105 -0.388016 9 1 0 -2.398073 -2.319451 -0.514061 10 6 0 -0.141635 -1.138824 -1.199323 11 6 0 1.173084 -0.865375 -1.206083 12 6 0 1.898040 0.327138 -0.707508 13 6 0 3.253713 0.091240 -0.107268 14 6 0 4.118899 1.179004 0.002091 15 6 0 5.375461 1.019047 0.561354 16 6 0 5.773304 -0.228509 1.030472 17 6 0 4.911804 -1.312517 0.938365 18 6 0 3.656574 -1.155585 0.365073 19 1 0 2.984274 -2.002638 0.309612 20 1 0 5.216485 -2.281463 1.312664 21 1 0 6.754979 -0.354158 1.470664 22 1 0 6.047089 1.865031 0.634239 23 1 0 3.783223 2.142435 -0.359598 24 8 0 1.467468 1.459011 -0.788198 25 1 0 1.819258 -1.648846 -1.585687 26 1 0 -0.387257 -2.126340 -1.583946 27 1 0 -0.587616 1.573287 -0.840271 28 1 0 -2.665984 2.634716 0.027854 29 8 0 -4.870621 1.077489 0.723828 30 1 0 -6.508915 -0.134248 0.417138 31 1 0 -5.713887 -0.277000 2.030721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314267 0.1405061 0.1348362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1253.8258097419 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.09D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 6.81D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003987 -0.000310 -0.000478 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466256875 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060178 0.000136496 0.000137725 2 8 -0.000185805 -0.000350215 -0.000128201 3 6 0.000031928 0.000279721 0.000093928 4 6 0.000100790 0.000195449 -0.000059525 5 6 -0.000057791 0.000010627 0.000024685 6 6 -0.000036651 0.000017378 -0.000055525 7 6 -0.000021069 -0.000074674 0.000094814 8 6 -0.000025494 -0.000069099 -0.000056360 9 1 0.000006368 0.000039450 0.000045152 10 6 0.000026414 -0.000067178 -0.000219310 11 6 -0.000018248 -0.000151976 -0.000012123 12 6 -0.000312981 0.000708849 0.000113886 13 6 0.000380007 -0.000388443 -0.000142936 14 6 -0.000118983 -0.000010833 0.000015900 15 6 0.000001695 -0.000035145 -0.000008289 16 6 0.000067533 0.000029283 -0.000011213 17 6 -0.000146665 -0.000075740 -0.000060439 18 6 0.000058931 0.000166589 0.000265681 19 1 -0.000077561 -0.000021793 -0.000054531 20 1 0.000000652 0.000062562 0.000063652 21 1 0.000009793 -0.000006030 -0.000019480 22 1 0.000067591 0.000007990 0.000004648 23 1 0.000027140 -0.000022707 -0.000111412 24 8 0.000431264 -0.000224631 0.000039876 25 1 -0.000013006 -0.000051064 0.000075854 26 1 -0.000089020 0.000063521 0.000075927 27 1 -0.000147411 0.000043449 -0.000118518 28 1 0.000008785 -0.000000144 -0.000003315 29 8 -0.000107733 -0.000432642 -0.000106254 30 1 0.000021107 0.000069568 0.000047282 31 1 0.000058242 0.000151382 0.000068418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708849 RMS 0.000151616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116271 RMS 0.000182507 Search for a local minimum. Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= -2.57D-05 DEPred=-1.59D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 1.0174D+00 2.0257D-01 Trust test= 1.61D+00 RLast= 6.75D-02 DXMaxT set to 6.05D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00258 0.00803 0.01379 0.01710 Eigenvalues --- 0.01838 0.01971 0.01993 0.02138 0.02157 Eigenvalues --- 0.02192 0.02202 0.02211 0.02222 0.02229 Eigenvalues --- 0.02238 0.02242 0.02258 0.02268 0.02287 Eigenvalues --- 0.02298 0.02365 0.02397 0.02443 0.02755 Eigenvalues --- 0.07153 0.08102 0.10051 0.11793 0.12019 Eigenvalues --- 0.15710 0.15918 0.15976 0.15988 0.15998 Eigenvalues --- 0.16000 0.16004 0.16025 0.16036 0.16131 Eigenvalues --- 0.21627 0.21981 0.22084 0.22466 0.23457 Eigenvalues --- 0.23639 0.23842 0.24457 0.24605 0.24935 Eigenvalues --- 0.24981 0.25027 0.28176 0.31829 0.34376 Eigenvalues --- 0.34584 0.34778 0.34916 0.35507 0.35511 Eigenvalues --- 0.35638 0.35659 0.35688 0.35738 0.35861 Eigenvalues --- 0.36231 0.36457 0.36992 0.37654 0.40408 Eigenvalues --- 0.41039 0.42353 0.42423 0.43038 0.45280 Eigenvalues --- 0.46085 0.46440 0.47428 0.48101 0.48777 Eigenvalues --- 0.49247 0.49596 0.50930 0.51984 0.53480 Eigenvalues --- 0.97066 1.46483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-6.74989257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86484 -0.89559 0.03075 Iteration 1 RMS(Cart)= 0.02380938 RMS(Int)= 0.00015696 Iteration 2 RMS(Cart)= 0.00036540 RMS(Int)= 0.00002432 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69131 -0.00008 -0.00017 -0.00028 -0.00047 2.69084 R2 2.69420 0.00006 0.00001 -0.00006 -0.00007 2.69413 R3 2.05950 -0.00007 -0.00006 -0.00046 -0.00052 2.05898 R4 2.06436 0.00013 0.00034 0.00059 0.00093 2.06529 R5 2.58525 -0.00001 -0.00008 -0.00001 -0.00008 2.58517 R6 2.61893 0.00001 0.00027 0.00050 0.00079 2.61972 R7 2.58167 -0.00004 -0.00014 -0.00020 -0.00035 2.58132 R8 2.59262 -0.00004 -0.00025 -0.00019 -0.00045 2.59217 R9 2.57572 -0.00003 0.00010 0.00012 0.00023 2.57595 R10 2.64142 0.00004 0.00019 0.00029 0.00049 2.64192 R11 2.04337 0.00001 0.00007 0.00006 0.00012 2.04349 R12 2.63828 0.00009 -0.00008 -0.00024 -0.00031 2.63796 R13 2.03687 -0.00015 -0.00016 0.00002 -0.00014 2.03674 R14 2.67405 0.00004 0.00039 0.00008 0.00047 2.67452 R15 2.77228 0.00014 0.00022 -0.00001 0.00021 2.77249 R16 2.04547 0.00003 0.00004 0.00013 0.00017 2.04565 R17 2.53766 0.00037 0.00070 -0.00005 0.00064 2.53830 R18 2.05577 0.00010 0.00029 0.00028 0.00058 2.05634 R19 2.80051 0.00030 -0.00045 -0.00006 -0.00050 2.80001 R20 2.04882 0.00009 0.00002 0.00024 0.00025 2.04908 R21 2.83697 0.00004 0.00033 -0.00003 0.00030 2.83727 R22 2.29354 0.00012 0.00019 0.00015 0.00035 2.29388 R23 2.63462 -0.00006 0.00001 0.00011 0.00012 2.63474 R24 2.63207 0.00022 0.00030 0.00009 0.00039 2.63246 R25 2.61665 0.00007 -0.00015 0.00006 -0.00009 2.61656 R26 2.04553 0.00011 0.00024 0.00016 0.00039 2.04593 R27 2.62852 0.00007 0.00036 0.00030 0.00066 2.62918 R28 2.04587 0.00006 0.00022 0.00008 0.00030 2.04618 R29 2.62239 0.00011 0.00002 0.00014 0.00016 2.62255 R30 2.04688 -0.00001 0.00008 -0.00007 0.00001 2.04689 R31 2.62454 -0.00009 0.00020 -0.00011 0.00009 2.62463 R32 2.04561 0.00009 0.00020 0.00016 0.00035 2.04597 R33 2.04629 0.00007 0.00040 0.00022 0.00062 2.04691 A1 1.88102 0.00006 -0.00028 -0.00023 -0.00066 1.88037 A2 1.90951 -0.00008 0.00053 -0.00071 -0.00015 1.90936 A3 1.91074 0.00001 -0.00042 0.00040 0.00002 1.91076 A4 1.90726 -0.00005 0.00026 -0.00061 -0.00031 1.90695 A5 1.90702 0.00003 -0.00062 0.00065 0.00006 1.90709 A6 1.94709 0.00003 0.00050 0.00048 0.00097 1.94806 A7 1.85366 -0.00006 -0.00025 -0.00114 -0.00155 1.85211 A8 1.91222 0.00004 -0.00013 -0.00007 -0.00026 1.91196 A9 2.24412 -0.00003 0.00007 0.00001 0.00012 2.24425 A10 2.12662 -0.00001 0.00002 -0.00003 0.00000 2.12662 A11 2.12404 -0.00004 0.00000 0.00013 0.00014 2.12417 A12 1.91376 -0.00001 -0.00022 -0.00041 -0.00069 1.91307 A13 2.24507 0.00005 0.00018 0.00021 0.00044 2.24551 A14 2.04805 0.00005 -0.00001 -0.00012 -0.00014 2.04792 A15 2.11622 -0.00002 -0.00001 0.00014 0.00013 2.11636 A16 2.11888 -0.00004 0.00002 -0.00002 0.00000 2.11888 A17 2.12299 0.00003 0.00011 -0.00015 -0.00003 2.12295 A18 2.08346 -0.00012 0.00000 0.00032 0.00032 2.08378 A19 2.07661 0.00010 -0.00009 -0.00016 -0.00025 2.07636 A20 2.08651 -0.00015 -0.00016 0.00042 0.00026 2.08676 A21 2.18155 0.00063 0.00055 -0.00051 0.00002 2.18157 A22 2.01491 -0.00048 -0.00047 0.00004 -0.00044 2.01447 A23 2.05762 0.00012 0.00000 -0.00026 -0.00026 2.05736 A24 2.10940 -0.00005 0.00011 0.00026 0.00037 2.10977 A25 2.11613 -0.00008 -0.00012 0.00001 -0.00011 2.11602 A26 2.33693 0.00112 0.00169 -0.00099 0.00070 2.33763 A27 1.95704 -0.00057 -0.00065 0.00037 -0.00028 1.95676 A28 1.98681 -0.00055 -0.00096 0.00052 -0.00044 1.98637 A29 2.26672 0.00101 -0.00031 -0.00123 -0.00154 2.26518 A30 2.02430 -0.00052 -0.00097 0.00031 -0.00066 2.02363 A31 1.99076 -0.00048 0.00151 0.00077 0.00228 1.99304 A32 2.03735 -0.00006 0.00080 -0.00101 -0.00021 2.03715 A33 2.15859 0.00038 0.00043 0.00080 0.00122 2.15981 A34 2.08688 -0.00033 -0.00123 0.00017 -0.00106 2.08583 A35 2.05913 0.00005 -0.00080 0.00070 -0.00010 2.05903 A36 2.13819 -0.00011 0.00070 -0.00113 -0.00043 2.13777 A37 2.08557 0.00005 0.00011 0.00041 0.00052 2.08609 A38 2.09984 -0.00006 -0.00011 -0.00034 -0.00045 2.09939 A39 2.06664 0.00003 -0.00007 0.00008 0.00000 2.06665 A40 2.11670 0.00003 0.00018 0.00026 0.00045 2.11715 A41 2.09369 0.00001 0.00006 -0.00005 0.00000 2.09369 A42 2.09427 0.00003 0.00035 0.00021 0.00056 2.09483 A43 2.09522 -0.00004 -0.00040 -0.00016 -0.00056 2.09466 A44 2.09517 0.00004 0.00013 0.00025 0.00038 2.09555 A45 2.09477 -0.00003 -0.00026 -0.00016 -0.00042 2.09435 A46 2.09324 -0.00001 0.00013 -0.00009 0.00004 2.09328 A47 2.09464 -0.00005 -0.00021 -0.00020 -0.00041 2.09423 A48 2.09616 0.00000 0.00016 0.00004 0.00020 2.09636 A49 2.09238 0.00005 0.00005 0.00016 0.00021 2.09260 A50 2.09734 0.00000 0.00002 -0.00007 -0.00006 2.09728 A51 2.09821 -0.00008 -0.00006 -0.00053 -0.00059 2.09761 A52 2.08735 0.00007 0.00003 0.00060 0.00062 2.08797 A53 1.85617 -0.00005 -0.00032 -0.00101 -0.00149 1.85468 D1 0.11567 0.00017 0.00909 0.02074 0.02983 0.14550 D2 2.18772 0.00010 0.00953 0.01949 0.02899 2.21671 D3 -1.95678 0.00010 0.01022 0.01988 0.03012 -1.92666 D4 -0.11437 -0.00018 -0.00913 -0.02061 -0.02974 -0.14411 D5 -2.18785 -0.00009 -0.00975 -0.01928 -0.02901 -2.21686 D6 1.96046 -0.00012 -0.01013 -0.01990 -0.03005 1.93041 D7 -0.07387 -0.00010 -0.00565 -0.01314 -0.01877 -0.09265 D8 3.09019 -0.00005 -0.00334 -0.00898 -0.01231 3.07789 D9 -3.11419 0.00003 0.00164 0.00282 0.00446 -3.10973 D10 0.00257 -0.00001 -0.00005 0.00031 0.00026 0.00283 D11 0.00672 -0.00002 -0.00048 -0.00101 -0.00149 0.00523 D12 3.12348 -0.00006 -0.00218 -0.00351 -0.00569 3.11779 D13 3.13666 -0.00003 -0.00127 -0.00325 -0.00452 3.13215 D14 -0.01408 -0.00005 -0.00155 -0.00223 -0.00378 -0.01786 D15 0.02000 0.00003 0.00129 0.00137 0.00266 0.02266 D16 -3.13074 0.00001 0.00101 0.00238 0.00339 -3.12735 D17 -0.01714 0.00001 -0.00046 -0.00069 -0.00115 -0.01829 D18 3.11616 -0.00001 -0.00035 -0.00058 -0.00093 3.11523 D19 -3.12879 0.00005 0.00159 0.00234 0.00393 -3.12486 D20 0.00451 0.00003 0.00170 0.00246 0.00416 0.00866 D21 0.06985 0.00011 0.00572 0.01264 0.01835 0.08820 D22 -3.09879 0.00007 0.00387 0.00991 0.01377 -3.08502 D23 0.00064 0.00001 0.00056 0.00199 0.00254 0.00318 D24 3.12489 -0.00003 0.00208 0.00279 0.00487 3.12976 D25 -3.13265 0.00003 0.00044 0.00187 0.00232 -3.13033 D26 -0.00839 -0.00001 0.00197 0.00268 0.00464 -0.00375 D27 0.02586 -0.00001 0.00026 -0.00162 -0.00136 0.02449 D28 -3.13898 -0.00006 -0.00453 -0.00453 -0.00906 3.13514 D29 -3.09846 0.00003 -0.00126 -0.00242 -0.00369 -3.10215 D30 0.01988 -0.00002 -0.00605 -0.00533 -0.01139 0.00849 D31 -0.03556 -0.00001 -0.00117 -0.00008 -0.00125 -0.03680 D32 3.11523 0.00001 -0.00089 -0.00110 -0.00199 3.11324 D33 3.12713 0.00002 0.00317 0.00257 0.00573 3.13286 D34 -0.00528 0.00004 0.00344 0.00155 0.00499 -0.00028 D35 0.45926 0.00011 0.00383 0.02066 0.02449 0.48375 D36 -2.76356 0.00003 0.00511 0.01908 0.02420 -2.73936 D37 -2.70473 0.00007 -0.00078 0.01786 0.01708 -2.68765 D38 0.35564 -0.00001 0.00050 0.01628 0.01679 0.37243 D39 -0.02307 0.00001 -0.00050 0.00139 0.00090 -0.02217 D40 3.05749 -0.00002 0.00430 -0.00172 0.00257 3.06006 D41 -3.08241 0.00009 -0.00181 0.00299 0.00119 -3.08122 D42 -0.00185 0.00006 0.00299 -0.00012 0.00287 0.00102 D43 2.53131 0.00014 0.02502 0.00086 0.02587 2.55719 D44 -0.63914 -0.00022 0.02490 -0.00066 0.02424 -0.61491 D45 -0.55019 0.00017 0.02037 0.00393 0.02430 -0.52589 D46 2.56254 -0.00019 0.02025 0.00242 0.02266 2.58520 D47 2.81389 -0.00018 -0.00633 -0.00527 -0.01160 2.80229 D48 -0.35389 -0.00021 -0.00581 -0.00587 -0.01168 -0.36557 D49 -0.30009 0.00016 -0.00625 -0.00383 -0.01007 -0.31016 D50 2.81531 0.00013 -0.00572 -0.00443 -0.01015 2.80516 D51 3.12953 -0.00002 0.00149 -0.00041 0.00108 3.13061 D52 -0.01242 -0.00001 0.00161 -0.00015 0.00145 -0.01097 D53 0.01331 0.00001 0.00097 0.00020 0.00117 0.01448 D54 -3.12864 0.00002 0.00109 0.00046 0.00154 -3.12709 D55 -3.11681 0.00003 -0.00106 0.00090 -0.00015 -3.11696 D56 -0.00133 0.00001 -0.00192 0.00067 -0.00125 -0.00258 D57 -0.00180 0.00000 -0.00054 0.00030 -0.00024 -0.00204 D58 3.11369 -0.00002 -0.00140 0.00006 -0.00134 3.11235 D59 -0.01241 -0.00002 -0.00066 -0.00080 -0.00146 -0.01388 D60 3.13037 0.00000 -0.00076 -0.00028 -0.00104 3.12933 D61 3.12955 -0.00003 -0.00078 -0.00107 -0.00185 3.12770 D62 -0.01085 -0.00001 -0.00088 -0.00055 -0.00143 -0.01228 D63 -0.00005 0.00001 -0.00009 0.00092 0.00083 0.00078 D64 -3.13861 0.00002 0.00025 0.00075 0.00100 -3.13760 D65 3.14035 -0.00001 0.00001 0.00040 0.00041 3.14075 D66 0.00179 0.00000 0.00035 0.00023 0.00058 0.00237 D67 0.01153 0.00000 0.00052 -0.00042 0.00010 0.01163 D68 -3.13030 0.00001 0.00051 -0.00002 0.00048 -3.12982 D69 -3.13310 0.00000 0.00018 -0.00025 -0.00008 -3.13317 D70 0.00826 0.00001 0.00016 0.00015 0.00031 0.00857 D71 -0.01058 -0.00001 -0.00020 -0.00018 -0.00039 -0.01097 D72 -3.12623 0.00002 0.00065 0.00007 0.00073 -3.12550 D73 3.13125 -0.00002 -0.00019 -0.00058 -0.00077 3.13048 D74 0.01560 0.00000 0.00067 -0.00033 0.00034 0.01594 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.124555 0.001800 NO RMS Displacement 0.023703 0.001200 NO Predicted change in Energy=-1.764515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257971 1.003209 0.329344 2 8 0 0.224962 0.622215 1.700959 3 6 0 1.484154 0.180984 2.002966 4 6 0 2.256815 0.160243 0.852149 5 6 0 3.556398 -0.278560 0.864161 6 6 0 4.085002 -0.686352 2.092495 7 6 0 3.325414 -0.654678 3.263263 8 6 0 1.976988 -0.228159 3.209452 9 1 0 1.355677 -0.217722 4.095844 10 6 0 3.801802 -1.071392 4.586857 11 6 0 5.009894 -1.110956 5.172665 12 6 0 6.339296 -0.745681 4.629800 13 6 0 7.325309 -0.157725 5.597450 14 6 0 8.676014 -0.185744 5.252884 15 6 0 9.625116 0.354810 6.103877 16 6 0 9.230064 0.943731 7.300883 17 6 0 7.885887 0.989045 7.643103 18 6 0 6.934910 0.433802 6.796715 19 1 0 5.886081 0.485668 7.062306 20 1 0 7.576638 1.456845 8.569235 21 1 0 9.971678 1.370084 7.965325 22 1 0 10.674027 0.320600 5.837325 23 1 0 8.957912 -0.637781 4.310364 24 8 0 6.668661 -0.924753 3.475273 25 1 0 5.021867 -1.406792 6.215783 26 1 0 2.983140 -1.345277 5.249348 27 1 0 5.099443 -1.047563 2.138056 28 1 0 4.144953 -0.314358 -0.042305 29 8 0 1.512754 0.589484 -0.206275 30 1 0 -0.545430 0.498103 -0.205974 31 1 0 0.173025 2.089974 0.250838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423929 0.000000 3 C 2.231723 1.368012 0.000000 4 C 2.231433 2.249961 1.386296 0.000000 5 C 3.578908 3.551069 2.408787 1.371718 0.000000 6 C 4.539766 4.094576 2.743118 2.365893 1.398041 7 C 4.556937 3.699196 2.382628 2.760339 2.439366 8 C 3.572997 2.463388 1.365976 2.405419 2.827980 9 H 4.108789 2.778395 2.134387 3.387693 3.910326 10 C 5.915160 4.898009 3.690045 4.225158 3.814089 11 C 7.106914 6.160535 4.913954 5.278470 4.622633 12 C 7.650820 6.916236 5.597443 5.635423 4.705609 13 C 8.890892 8.136699 6.866886 6.950440 6.051720 14 C 9.824373 9.202676 7.900589 7.790526 6.743884 15 C 11.023115 10.383645 9.117178 9.050434 8.042706 16 C 11.362409 10.609165 9.415350 9.530279 8.666941 17 C 10.567704 9.702237 8.570081 8.859482 8.142810 18 C 9.313035 8.427670 7.263242 7.569496 6.864182 19 H 8.790690 7.798137 6.713174 7.200244 6.665468 20 H 11.030162 10.095393 9.047766 9.462300 8.862399 21 H 12.361185 11.610343 10.440390 10.563148 9.710838 22 H 11.802458 11.242039 9.958692 9.784025 8.703562 23 H 9.707231 9.201141 7.864573 7.582928 6.417297 24 O 7.396678 6.860215 5.501768 5.246177 4.113593 25 H 7.946885 6.892808 5.725755 6.234556 5.662188 26 H 6.094947 4.906082 3.887857 4.704201 4.549327 27 H 5.560301 5.171051 3.820719 3.345577 2.143633 28 H 4.121011 4.391180 3.392395 2.142512 1.081369 29 O 1.425670 2.301526 2.246872 1.363134 2.464917 30 H 1.089564 2.060413 3.016487 3.014357 4.309685 31 H 1.092903 2.063944 2.904007 2.903036 4.175324 6 7 8 9 10 6 C 0.000000 7 C 1.395950 0.000000 8 C 2.429251 1.415297 0.000000 9 H 3.417929 2.182655 1.082509 0.000000 10 C 2.539744 1.467139 2.436849 2.636926 0.000000 11 C 3.243943 2.586789 3.719147 3.912891 1.343213 12 C 3.394596 3.310467 4.616812 5.039872 2.558672 13 C 4.802473 4.657741 5.857647 6.155885 3.777722 14 C 5.596076 5.727776 7.003882 7.411282 4.998590 15 C 6.918676 6.983867 8.198257 8.528986 6.184366 16 C 7.500410 7.329542 8.409533 8.580630 6.394739 17 C 6.932744 6.533203 7.486918 7.528810 5.501435 18 C 5.613057 5.167063 6.155294 6.232738 4.118913 19 H 5.414475 4.721242 5.534893 5.460697 3.591169 20 H 7.663745 7.119324 7.932377 7.843198 6.041581 21 H 8.565747 8.389391 9.438633 9.577551 7.445953 22 H 7.645453 7.847234 9.101942 9.494956 7.122414 23 H 5.354116 5.729026 7.079061 7.616852 5.181692 24 O 2.940103 3.360831 4.750547 5.395627 3.078311 25 H 4.289319 3.487263 4.438298 4.398748 2.062632 26 H 3.407933 2.130402 2.534062 2.291417 1.088171 27 H 1.077794 2.137201 3.401329 4.305502 2.771473 28 H 2.167797 3.422607 3.909146 4.991360 4.703190 29 O 3.678119 4.107477 3.542773 4.380009 5.565282 30 H 5.303470 5.324278 4.307573 4.757336 6.658301 31 H 5.138409 5.152220 4.169103 4.637693 6.477910 11 12 13 14 15 11 C 0.000000 12 C 1.481701 0.000000 13 C 2.539732 1.501419 0.000000 14 C 3.781916 2.482341 1.394243 0.000000 15 C 4.931115 3.765713 2.410036 1.384624 0.000000 16 C 5.153726 4.283146 2.782621 2.403536 1.391301 17 C 4.334098 3.805419 2.411229 2.778053 2.407568 18 C 2.954573 2.538003 1.393038 2.408049 2.779114 19 H 2.624434 2.763821 2.152007 3.392422 3.862136 20 H 4.971767 4.679881 3.391388 3.860688 3.389503 21 H 6.210782 5.366227 3.865786 3.384772 2.148459 22 H 5.879926 4.624388 3.391201 2.142431 1.082790 23 H 4.068698 2.640233 2.133643 1.082657 2.155710 24 O 2.380613 1.213871 2.350139 2.781277 4.157820 25 H 1.084324 2.165185 2.692276 3.971262 4.930077 26 H 2.041695 3.465131 4.515073 5.809762 6.909150 27 H 3.036591 2.799492 4.208764 4.820451 6.178681 28 H 5.345896 5.179744 6.476576 6.970372 8.261691 29 O 6.637355 6.961738 8.247869 9.039673 10.280248 30 H 7.898130 8.504773 9.800937 10.737868 11.969743 31 H 7.606947 8.077075 9.208343 10.124238 11.252150 16 17 18 19 20 16 C 0.000000 17 C 1.387796 0.000000 18 C 2.404568 1.388893 0.000000 19 H 3.383632 2.142415 1.083176 0.000000 20 H 2.146117 1.082679 2.144821 2.464144 0.000000 21 H 1.083167 2.144654 3.385888 4.276651 2.471529 22 H 2.148330 3.388418 3.861896 4.944922 4.283480 23 H 3.393884 3.860433 3.379759 4.274513 4.943011 24 O 4.968633 4.745005 3.598408 3.933004 5.696041 25 H 4.940782 3.997486 2.717536 2.246079 4.501778 26 H 6.962213 5.934311 4.601733 3.881525 6.322480 27 H 6.905220 6.497506 5.221732 5.217071 7.332709 28 H 9.020175 8.646325 7.424002 7.358469 9.437809 29 O 10.772176 10.118755 8.858097 8.483456 10.701990 30 H 12.333360 11.529793 10.246818 9.705275 11.995477 31 H 11.534599 10.739919 9.555862 9.033764 11.153926 21 22 23 24 25 21 H 0.000000 22 H 2.474489 0.000000 23 H 4.291617 2.489006 0.000000 24 O 6.027999 4.813850 2.453651 0.000000 25 H 5.939072 5.922332 4.440095 3.233371 0.000000 26 H 7.974295 7.891172 6.089346 4.111842 2.257031 27 H 7.971246 6.828795 4.446867 2.065351 4.094255 28 H 10.045407 8.809201 6.497300 4.372075 6.412960 29 O 11.787187 10.978448 8.794122 6.513837 7.585633 30 H 13.346911 12.744770 10.583055 8.223089 8.709902 31 H 12.491804 12.025413 10.054583 7.853588 8.445071 26 27 28 29 30 26 H 0.000000 27 H 3.774587 0.000000 28 H 5.514907 2.490505 0.000000 29 O 5.972366 4.586954 2.787882 0.000000 30 H 6.753473 6.304613 4.763042 2.060211 0.000000 31 H 6.684520 6.138023 4.652199 2.062837 1.805244 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563749 -0.157285 0.962626 2 8 0 -4.751412 -1.213926 0.461434 3 6 0 -3.564749 -0.639915 0.095645 4 6 0 -3.652340 0.736411 0.236602 5 6 0 -2.610223 1.563165 -0.098181 6 6 0 -1.439392 0.961758 -0.569334 7 6 0 -1.329383 -0.423688 -0.700156 8 6 0 -2.435583 -1.245538 -0.377742 9 1 0 -2.388840 -2.320785 -0.493865 10 6 0 -0.141892 -1.130683 -1.192619 11 6 0 1.173431 -0.858418 -1.188427 12 6 0 1.894163 0.329467 -0.673730 13 6 0 3.260191 0.092945 -0.097289 14 6 0 4.122078 1.183500 0.011132 15 6 0 5.388225 1.022227 0.547830 16 6 0 5.798381 -0.229174 0.996700 17 6 0 4.940090 -1.315967 0.906171 18 6 0 3.675390 -1.157734 0.354336 19 1 0 3.004664 -2.006538 0.300217 20 1 0 5.254471 -2.287781 1.265246 21 1 0 6.787383 -0.355253 1.420058 22 1 0 6.058272 1.869767 0.619572 23 1 0 3.775883 2.149869 -0.333000 24 8 0 1.454094 1.459620 -0.724480 25 1 0 1.820682 -1.638894 -1.572720 26 1 0 -0.385471 -2.115206 -1.586953 27 1 0 -0.603728 1.580777 -0.852391 28 1 0 -2.694944 2.637436 -0.008054 29 8 0 -4.890821 1.071240 0.697242 30 1 0 -6.522440 -0.161079 0.444892 31 1 0 -5.688663 -0.274207 2.042053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466189 0.1400076 0.1341689 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1253.4018754941 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.10D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 6.99D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001542 -0.000291 -0.000592 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466288085 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149569 0.000257687 0.000118114 2 8 -0.000262422 -0.000343354 -0.000166670 3 6 0.000167112 0.000182555 0.000067784 4 6 -0.000106117 0.000180547 0.000021858 5 6 0.000097989 0.000022874 0.000084281 6 6 -0.000001798 0.000124511 -0.000088038 7 6 -0.000221886 -0.000240677 0.000121621 8 6 0.000114663 -0.000120654 -0.000018927 9 1 0.000014714 0.000026911 -0.000002057 10 6 0.000037829 0.000172485 0.000047522 11 6 -0.000195319 -0.000283728 -0.000234633 12 6 0.000002549 0.000474789 0.000133862 13 6 0.000165532 -0.000224849 -0.000103964 14 6 -0.000223606 0.000011952 -0.000052670 15 6 0.000029709 0.000125185 0.000245395 16 6 0.000135276 -0.000071734 -0.000121743 17 6 -0.000144977 -0.000069851 -0.000081029 18 6 0.000005747 0.000134045 0.000147557 19 1 0.000164703 -0.000024116 -0.000021218 20 1 0.000049801 0.000015852 -0.000055200 21 1 -0.000016246 -0.000012182 -0.000027187 22 1 -0.000050154 0.000008137 -0.000017351 23 1 0.000020147 -0.000026023 0.000065210 24 8 0.000196578 -0.000214559 0.000163251 25 1 0.000082421 -0.000006902 -0.000123334 26 1 0.000015944 0.000145447 -0.000010892 27 1 -0.000108244 -0.000008924 -0.000093246 28 1 -0.000004799 0.000023303 0.000035448 29 8 -0.000172907 -0.000442363 -0.000127759 30 1 -0.000006973 0.000148521 0.000043985 31 1 0.000065166 0.000035114 0.000050033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474789 RMS 0.000142663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000954191 RMS 0.000151008 Search for a local minimum. Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -3.12D-05 DEPred=-1.76D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.0174D+00 3.2102D-01 Trust test= 1.77D+00 RLast= 1.07D-01 DXMaxT set to 6.05D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00268 0.00794 0.01435 0.01710 Eigenvalues --- 0.01908 0.01971 0.02049 0.02140 0.02175 Eigenvalues --- 0.02193 0.02211 0.02214 0.02223 0.02233 Eigenvalues --- 0.02240 0.02256 0.02259 0.02282 0.02289 Eigenvalues --- 0.02340 0.02360 0.02392 0.02725 0.03054 Eigenvalues --- 0.06777 0.08061 0.10086 0.11785 0.12017 Eigenvalues --- 0.15650 0.15933 0.15987 0.15993 0.15998 Eigenvalues --- 0.16000 0.16005 0.16028 0.16126 0.16188 Eigenvalues --- 0.21668 0.22022 0.22156 0.22474 0.23461 Eigenvalues --- 0.23733 0.23845 0.24532 0.24594 0.24928 Eigenvalues --- 0.24998 0.25357 0.28362 0.31825 0.34403 Eigenvalues --- 0.34594 0.34795 0.34932 0.35507 0.35513 Eigenvalues --- 0.35638 0.35662 0.35701 0.35750 0.35873 Eigenvalues --- 0.36121 0.36415 0.37614 0.37920 0.40358 Eigenvalues --- 0.41238 0.42396 0.42409 0.43053 0.45357 Eigenvalues --- 0.46061 0.46315 0.47625 0.48094 0.48759 Eigenvalues --- 0.49255 0.50753 0.51033 0.52167 0.54265 Eigenvalues --- 0.97296 1.19815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.22923962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82461 -0.48125 -0.30162 -0.04174 Iteration 1 RMS(Cart)= 0.04510663 RMS(Int)= 0.00095768 Iteration 2 RMS(Cart)= 0.00132876 RMS(Int)= 0.00014854 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00014854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69084 -0.00005 -0.00046 -0.00047 -0.00104 2.68979 R2 2.69413 0.00001 -0.00008 -0.00038 -0.00057 2.69356 R3 2.05898 -0.00008 -0.00047 -0.00061 -0.00109 2.05789 R4 2.06529 0.00002 0.00093 0.00094 0.00187 2.06716 R5 2.58517 0.00009 -0.00010 0.00017 0.00012 2.58529 R6 2.61972 -0.00009 0.00080 0.00070 0.00157 2.62129 R7 2.58132 -0.00001 -0.00037 -0.00016 -0.00057 2.58076 R8 2.59217 0.00007 -0.00049 -0.00040 -0.00092 2.59125 R9 2.57595 0.00001 0.00022 0.00057 0.00084 2.57679 R10 2.64192 -0.00003 0.00050 0.00056 0.00109 2.64300 R11 2.04349 -0.00003 0.00013 0.00002 0.00015 2.04364 R12 2.63796 0.00008 -0.00029 -0.00046 -0.00068 2.63729 R13 2.03674 -0.00010 -0.00018 0.00006 -0.00012 2.03662 R14 2.67452 -0.00010 0.00060 -0.00017 0.00047 2.67499 R15 2.77249 0.00003 0.00026 0.00064 0.00090 2.77339 R16 2.04565 -0.00001 0.00017 0.00012 0.00029 2.04593 R17 2.53830 0.00015 0.00087 -0.00034 0.00052 2.53883 R18 2.05634 -0.00006 0.00063 0.00045 0.00108 2.05742 R19 2.80001 0.00017 -0.00072 0.00042 -0.00030 2.79971 R20 2.04908 -0.00012 0.00022 0.00025 0.00047 2.04955 R21 2.83727 0.00004 0.00043 0.00021 0.00064 2.83791 R22 2.29388 -0.00007 0.00039 -0.00003 0.00036 2.29424 R23 2.63474 -0.00015 0.00017 0.00005 0.00022 2.63496 R24 2.63246 0.00007 0.00041 0.00026 0.00067 2.63313 R25 2.61656 0.00011 -0.00015 0.00003 -0.00013 2.61643 R26 2.04593 -0.00005 0.00042 0.00019 0.00061 2.04653 R27 2.62918 -0.00023 0.00072 0.00025 0.00098 2.63015 R28 2.04618 -0.00005 0.00035 0.00013 0.00048 2.04666 R29 2.62255 -0.00001 0.00014 0.00016 0.00030 2.62285 R30 2.04689 -0.00003 0.00004 -0.00006 -0.00002 2.04687 R31 2.62463 -0.00014 0.00017 -0.00006 0.00012 2.62474 R32 2.04597 -0.00005 0.00038 0.00022 0.00060 2.04657 R33 2.04691 -0.00016 0.00070 0.00030 0.00101 2.04791 A1 1.88037 0.00004 -0.00065 -0.00111 -0.00269 1.87768 A2 1.90936 -0.00007 0.00007 -0.00024 0.00006 1.90942 A3 1.91076 0.00004 -0.00008 0.00019 0.00032 1.91108 A4 1.90695 -0.00001 -0.00020 0.00026 0.00029 1.90724 A5 1.90709 0.00003 -0.00019 0.00013 0.00015 1.90724 A6 1.94806 -0.00002 0.00100 0.00071 0.00170 1.94976 A7 1.85211 -0.00005 -0.00141 -0.00232 -0.00471 1.84740 A8 1.91196 -0.00001 -0.00027 -0.00058 -0.00122 1.91074 A9 2.24425 0.00001 0.00013 0.00028 0.00067 2.24491 A10 2.12662 0.00000 0.00000 0.00014 0.00017 2.12678 A11 2.12417 -0.00007 0.00014 0.00007 0.00025 2.12442 A12 1.91307 0.00004 -0.00068 -0.00082 -0.00185 1.91122 A13 2.24551 0.00004 0.00043 0.00061 0.00131 2.24682 A14 2.04792 0.00005 -0.00013 -0.00023 -0.00043 2.04749 A15 2.11636 -0.00002 0.00011 0.00016 0.00031 2.11666 A16 2.11888 -0.00004 0.00002 0.00006 0.00012 2.11900 A17 2.12295 0.00000 0.00000 -0.00017 -0.00014 2.12282 A18 2.08378 -0.00009 0.00035 0.00043 0.00076 2.08453 A19 2.07636 0.00008 -0.00031 -0.00024 -0.00057 2.07579 A20 2.08676 -0.00011 0.00018 0.00065 0.00083 2.08760 A21 2.18157 0.00047 0.00024 -0.00127 -0.00109 2.18048 A22 2.01447 -0.00036 -0.00059 0.00046 -0.00019 2.01428 A23 2.05736 0.00012 -0.00024 -0.00054 -0.00083 2.05653 A24 2.10977 -0.00006 0.00037 0.00054 0.00094 2.11071 A25 2.11602 -0.00006 -0.00012 0.00000 -0.00010 2.11592 A26 2.33763 0.00085 0.00127 -0.00300 -0.00173 2.33591 A27 1.95676 -0.00045 -0.00047 0.00136 0.00089 1.95764 A28 1.98637 -0.00040 -0.00077 0.00151 0.00074 1.98712 A29 2.26518 0.00095 -0.00156 -0.00280 -0.00437 2.26081 A30 2.02363 -0.00040 -0.00097 0.00117 0.00020 2.02383 A31 1.99304 -0.00055 0.00270 0.00144 0.00414 1.99718 A32 2.03715 -0.00003 0.00006 -0.00014 -0.00008 2.03707 A33 2.15981 0.00016 0.00128 0.00012 0.00140 2.16122 A34 2.08583 -0.00014 -0.00137 0.00004 -0.00132 2.08450 A35 2.05903 0.00006 -0.00040 0.00057 0.00017 2.05920 A36 2.13777 0.00003 -0.00006 -0.00091 -0.00097 2.13680 A37 2.08609 -0.00010 0.00047 0.00032 0.00079 2.08688 A38 2.09939 0.00003 -0.00041 -0.00033 -0.00074 2.09865 A39 2.06665 0.00002 -0.00003 0.00018 0.00015 2.06680 A40 2.11715 -0.00004 0.00044 0.00015 0.00059 2.11774 A41 2.09369 0.00004 0.00001 0.00003 0.00005 2.09374 A42 2.09483 -0.00003 0.00060 0.00031 0.00091 2.09574 A43 2.09466 -0.00001 -0.00061 -0.00034 -0.00096 2.09370 A44 2.09555 -0.00004 0.00036 0.00024 0.00061 2.09615 A45 2.09435 0.00002 -0.00045 -0.00030 -0.00075 2.09360 A46 2.09328 0.00002 0.00009 0.00005 0.00014 2.09342 A47 2.09423 0.00003 -0.00042 -0.00027 -0.00070 2.09353 A48 2.09636 -0.00005 0.00026 0.00009 0.00035 2.09671 A49 2.09260 0.00002 0.00017 0.00018 0.00035 2.09295 A50 2.09728 0.00005 -0.00003 0.00000 -0.00004 2.09725 A51 2.09761 -0.00001 -0.00047 -0.00062 -0.00109 2.09652 A52 2.08797 -0.00003 0.00048 0.00062 0.00110 2.08907 A53 1.85468 -0.00006 -0.00136 -0.00236 -0.00471 1.84997 D1 0.14550 0.00020 0.02878 0.04113 0.06988 0.21538 D2 2.21671 0.00016 0.02820 0.04066 0.06872 2.28543 D3 -1.92666 0.00012 0.02943 0.04151 0.07107 -1.85559 D4 -0.14411 -0.00021 -0.02866 -0.04147 -0.07011 -0.21421 D5 -2.21686 -0.00014 -0.02826 -0.04069 -0.06881 -2.28567 D6 1.93041 -0.00013 -0.02924 -0.04181 -0.07119 1.85922 D7 -0.09265 -0.00011 -0.01814 -0.02539 -0.04345 -0.13610 D8 3.07789 -0.00010 -0.01188 -0.01905 -0.03087 3.04702 D9 -3.10973 -0.00002 0.00445 0.00406 0.00847 -3.10126 D10 0.00283 -0.00002 0.00030 -0.00045 -0.00015 0.00269 D11 0.00523 -0.00002 -0.00132 -0.00176 -0.00309 0.00214 D12 3.11779 -0.00003 -0.00546 -0.00628 -0.01171 3.10609 D13 3.13215 0.00002 -0.00444 -0.00321 -0.00764 3.12451 D14 -0.01786 -0.00002 -0.00361 -0.00339 -0.00699 -0.02485 D15 0.02266 0.00003 0.00251 0.00383 0.00634 0.02901 D16 -3.12735 -0.00001 0.00335 0.00365 0.00700 -3.12035 D17 -0.01829 0.00001 -0.00115 -0.00158 -0.00273 -0.02102 D18 3.11523 0.00001 -0.00092 -0.00114 -0.00206 3.11318 D19 -3.12486 0.00001 0.00387 0.00389 0.00775 -3.11711 D20 0.00866 0.00002 0.00410 0.00433 0.00842 0.01708 D21 0.08820 0.00014 0.01766 0.02607 0.04363 0.13183 D22 -3.08502 0.00013 0.01314 0.02114 0.03420 -3.05081 D23 0.00318 0.00000 0.00235 0.00275 0.00509 0.00827 D24 3.12976 -0.00001 0.00511 0.00456 0.00967 3.13943 D25 -3.13033 0.00000 0.00212 0.00230 0.00442 -3.12591 D26 -0.00375 -0.00002 0.00488 0.00412 0.00900 0.00525 D27 0.02449 0.00000 -0.00115 -0.00066 -0.00180 0.02269 D28 3.13514 0.00004 -0.00971 -0.00693 -0.01663 3.11850 D29 -3.10215 0.00002 -0.00391 -0.00246 -0.00637 -3.10853 D30 0.00849 0.00005 -0.01246 -0.00874 -0.02120 -0.01271 D31 -0.03680 -0.00002 -0.00129 -0.00262 -0.00391 -0.04071 D32 3.11324 0.00003 -0.00213 -0.00244 -0.00457 3.10867 D33 3.13286 -0.00007 0.00646 0.00310 0.00957 -3.14076 D34 -0.00028 -0.00002 0.00562 0.00328 0.00891 0.00863 D35 0.48375 0.00000 0.02163 0.03836 0.05998 0.54373 D36 -2.73936 -0.00008 0.02210 0.03631 0.05840 -2.68096 D37 -2.68765 0.00004 0.01340 0.03232 0.04573 -2.64192 D38 0.37243 -0.00004 0.01387 0.03027 0.04414 0.41657 D39 -0.02217 0.00000 0.00024 0.00388 0.00412 -0.01806 D40 3.06006 -0.00007 0.00399 -0.00031 0.00369 3.06375 D41 -3.08122 0.00008 -0.00024 0.00596 0.00572 -3.07550 D42 0.00102 0.00001 0.00351 0.00178 0.00529 0.00630 D43 2.55719 -0.00006 0.03367 -0.00667 0.02700 2.58419 D44 -0.61491 -0.00026 0.03262 -0.00571 0.02691 -0.58799 D45 -0.52589 0.00000 0.03007 -0.00254 0.02753 -0.49836 D46 2.58520 -0.00019 0.02903 -0.00158 0.02744 2.61265 D47 2.80229 -0.00009 -0.01261 -0.00384 -0.01645 2.78584 D48 -0.36557 -0.00013 -0.01229 -0.00498 -0.01727 -0.38285 D49 -0.31016 0.00009 -0.01166 -0.00476 -0.01642 -0.32657 D50 2.80516 0.00005 -0.01134 -0.00590 -0.01724 2.78792 D51 3.13061 -0.00004 0.00170 -0.00054 0.00116 3.13177 D52 -0.01097 -0.00005 0.00200 -0.00074 0.00126 -0.00971 D53 0.01448 0.00000 0.00140 0.00059 0.00199 0.01647 D54 -3.12709 -0.00001 0.00170 0.00039 0.00209 -3.12501 D55 -3.11696 0.00004 -0.00075 0.00096 0.00021 -3.11675 D56 -0.00258 0.00004 -0.00196 0.00083 -0.00112 -0.00370 D57 -0.00204 0.00001 -0.00044 -0.00020 -0.00063 -0.00267 D58 3.11235 0.00000 -0.00164 -0.00032 -0.00197 3.11038 D59 -0.01388 0.00000 -0.00151 -0.00082 -0.00233 -0.01621 D60 3.12933 0.00001 -0.00129 -0.00043 -0.00172 3.12761 D61 3.12770 0.00001 -0.00182 -0.00061 -0.00243 3.12527 D62 -0.01228 0.00002 -0.00159 -0.00023 -0.00182 -0.01410 D63 0.00078 0.00000 0.00067 0.00066 0.00132 0.00210 D64 -3.13760 0.00001 0.00089 0.00087 0.00176 -3.13585 D65 3.14075 -0.00001 0.00044 0.00027 0.00072 3.14147 D66 0.00237 0.00000 0.00066 0.00049 0.00115 0.00352 D67 0.01163 0.00000 0.00029 -0.00026 0.00003 0.01166 D68 -3.12982 0.00002 0.00055 0.00071 0.00126 -3.12856 D69 -3.13317 -0.00001 0.00007 -0.00048 -0.00041 -3.13358 D70 0.00857 0.00001 0.00033 0.00050 0.00082 0.00939 D71 -0.01097 -0.00001 -0.00040 0.00003 -0.00037 -0.01133 D72 -3.12550 0.00000 0.00081 0.00018 0.00099 -3.12451 D73 3.13048 -0.00002 -0.00066 -0.00094 -0.00159 3.12888 D74 0.01594 -0.00001 0.00056 -0.00079 -0.00023 0.01571 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.205119 0.001800 NO RMS Displacement 0.045006 0.001200 NO Predicted change in Energy=-3.036105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274785 1.034543 0.341258 2 8 0 0.232062 0.637543 1.707482 3 6 0 1.487749 0.182446 2.003740 4 6 0 2.242537 0.118197 0.841721 5 6 0 3.530786 -0.351570 0.843854 6 6 0 4.069216 -0.742674 2.074001 7 6 0 3.327446 -0.669896 3.253897 8 6 0 1.987398 -0.215835 3.210718 9 1 0 1.378540 -0.177554 4.105134 10 6 0 3.809190 -1.085621 4.576393 11 6 0 5.017605 -1.103446 5.163232 12 6 0 6.335861 -0.700945 4.619943 13 6 0 7.323504 -0.131298 5.597361 14 6 0 8.673179 -0.146255 5.247517 15 6 0 9.622624 0.377405 6.108521 16 6 0 9.228456 0.938655 7.319631 17 6 0 7.885060 0.972024 7.666896 18 6 0 6.933906 0.432054 6.810780 19 1 0 5.884693 0.474561 7.078678 20 1 0 7.576630 1.419468 8.603670 21 1 0 9.970825 1.353093 7.990720 22 1 0 10.671505 0.352669 5.839781 23 1 0 8.953531 -0.574642 4.293195 24 8 0 6.657399 -0.835890 3.457039 25 1 0 5.035589 -1.409016 6.203715 26 1 0 2.994776 -1.379388 5.236535 27 1 0 5.078276 -1.119021 2.114856 28 1 0 4.103899 -0.422902 -0.070468 29 8 0 1.487342 0.532827 -0.215214 30 1 0 -0.571139 0.599155 -0.188598 31 1 0 0.273189 2.126614 0.278181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423377 0.000000 3 C 2.227374 1.368076 0.000000 4 C 2.227599 2.249727 1.387127 0.000000 5 C 3.574277 3.550461 2.409255 1.371230 0.000000 6 C 4.534160 4.094275 2.743129 2.365665 1.398618 7 C 4.550530 3.698946 2.381988 2.759840 2.439464 8 C 3.567953 2.463570 1.365677 2.405997 2.828872 9 H 4.105388 2.779844 2.134803 3.388780 3.911316 10 C 5.909610 4.898550 3.689936 4.225087 3.814209 11 C 7.093432 6.154240 4.908747 5.279098 4.629576 12 C 7.619430 6.894225 5.579345 5.630387 4.716923 13 C 8.869625 8.124705 6.860655 6.963806 6.085151 14 C 9.797891 9.186873 7.890535 7.799624 6.773375 15 C 11.003420 10.373981 9.113914 9.070395 8.084468 16 C 11.352316 10.607638 9.420673 9.562402 8.721456 17 C 10.563387 9.705404 8.580231 8.896634 8.201555 18 C 9.303848 8.426185 7.268464 7.598495 6.913718 19 H 8.785071 7.799266 6.721120 7.231316 6.715386 20 H 11.033248 10.105023 9.064424 9.507561 8.928615 21 H 12.354308 11.611830 10.448776 10.599981 9.770244 22 H 11.780937 11.231162 9.954173 9.802198 8.743289 23 H 9.670983 9.177109 7.845552 7.578268 6.430698 24 O 7.344682 6.820330 5.465745 5.219308 4.103536 25 H 7.937546 6.890456 5.723610 6.235744 5.666633 26 H 6.098291 4.914755 3.893767 4.703511 4.543056 27 H 5.554909 5.170809 3.820739 3.345594 2.144563 28 H 4.117739 4.390532 3.393085 2.142322 1.081449 29 O 1.425368 2.298576 2.246447 1.363579 2.465654 30 H 1.088989 2.059544 3.036282 3.034740 4.335392 31 H 1.093892 2.064443 2.869233 2.868736 4.131988 6 7 8 9 10 6 C 0.000000 7 C 1.395591 0.000000 8 C 2.429743 1.415544 0.000000 9 H 3.418275 2.182943 1.082660 0.000000 10 C 2.539132 1.467617 2.437319 2.637183 0.000000 11 C 3.251607 2.586535 3.712454 3.901236 1.343489 12 C 3.408994 3.304180 4.596779 5.011387 2.556157 13 C 4.835105 4.663731 5.846130 6.129559 3.781998 14 C 5.623468 5.729361 6.989496 7.383616 4.999120 15 C 6.955017 6.991064 8.188154 8.502145 6.187396 16 C 7.547267 7.344354 8.405291 8.555705 6.402459 17 C 6.984362 6.553037 7.486718 7.506163 5.513422 18 C 5.658932 5.183846 6.152085 6.209206 4.130335 19 H 5.461173 4.741122 5.534137 5.438073 3.606011 20 H 7.720970 7.144303 7.937106 7.823275 6.057065 21 H 8.615613 8.406215 9.436369 9.553430 7.454575 22 H 7.679263 7.852874 9.091142 9.468333 7.124337 23 H 5.367456 5.722066 7.058860 7.587723 5.177407 24 O 2.936012 3.340270 4.717419 5.359084 3.070441 25 H 4.293300 3.487904 4.435446 4.392556 2.063205 26 H 3.400212 2.131877 2.544130 2.310129 1.088741 27 H 1.077733 2.136477 3.401498 4.305301 2.769631 28 H 2.168457 3.422760 3.910068 4.992337 4.703123 29 O 3.678789 4.106977 3.542254 4.379713 5.565057 30 H 5.334112 5.353525 4.331936 4.779190 6.688116 31 H 5.086021 5.099397 4.126179 4.601800 6.426227 11 12 13 14 15 11 C 0.000000 12 C 1.481543 0.000000 13 C 2.539825 1.501760 0.000000 14 C 3.779754 2.482858 1.394358 0.000000 15 C 4.928762 3.765835 2.409567 1.384556 0.000000 16 C 5.152814 4.282955 2.782059 2.403958 1.391818 17 C 4.335690 3.805622 2.411563 2.779401 2.408574 18 C 2.957090 2.537934 1.393391 2.409004 2.779453 19 H 2.628856 2.762380 2.152102 3.393260 3.863000 20 H 4.974969 4.680356 3.392173 3.862339 3.390833 21 H 6.209965 5.366020 3.865215 3.384832 2.148460 22 H 5.877463 4.625571 3.391474 2.143130 1.083044 23 H 4.065478 2.641006 2.134102 1.082979 2.156268 24 O 2.381514 1.214061 2.349708 2.782944 4.158727 25 H 1.084574 2.168041 2.689755 3.967485 4.923541 26 H 2.042878 3.464580 4.519492 5.810765 6.911950 27 H 3.049020 2.834038 4.259635 4.866535 6.232155 28 H 5.356269 5.201819 6.524966 7.016824 8.323264 29 O 6.638361 6.957664 8.263649 9.052008 10.305174 30 H 7.923067 8.515807 9.815104 10.750088 11.983976 31 H 7.537009 7.975085 9.115854 10.020982 11.156368 16 17 18 19 20 16 C 0.000000 17 C 1.387955 0.000000 18 C 2.404274 1.388955 0.000000 19 H 3.384404 2.143580 1.083708 0.000000 20 H 2.146733 1.082996 2.145352 2.465989 0.000000 21 H 1.083158 2.144875 3.385771 4.277863 2.472303 22 H 2.148424 3.389133 3.862484 4.946038 4.284319 23 H 3.394844 3.862080 3.380911 4.275221 4.944949 24 O 4.967792 4.743269 3.596070 3.928184 5.693807 25 H 4.933250 3.991207 2.713240 2.243747 4.496331 26 H 6.969316 5.945643 4.612625 3.896439 6.337553 27 H 6.967618 6.563204 5.282130 5.275353 7.402054 28 H 9.095519 8.724093 7.489423 7.422059 9.523385 29 O 10.810339 10.161267 8.890434 8.517098 10.753524 30 H 12.349931 11.547948 10.263767 9.721450 12.015116 31 H 11.453823 10.670837 9.482170 8.970230 11.097481 21 22 23 24 25 21 H 0.000000 22 H 2.473527 0.000000 23 H 4.292172 2.490636 0.000000 24 O 6.026998 4.816968 2.457566 0.000000 25 H 5.931204 5.916039 4.438078 3.240829 0.000000 26 H 7.982308 7.892787 6.086400 4.108138 2.258591 27 H 8.035805 6.879327 4.478740 2.091709 4.099352 28 H 10.127079 8.869385 6.525604 4.374268 6.419177 29 O 11.831301 11.002012 8.791827 6.487551 7.587059 30 H 13.364231 12.759276 10.591676 8.222030 8.736693 31 H 12.414739 11.924900 9.938082 7.722674 8.384097 26 27 28 29 30 26 H 0.000000 27 H 3.762132 0.000000 28 H 5.505388 2.491913 0.000000 29 O 5.970803 4.588315 2.789398 0.000000 30 H 6.786932 6.338290 4.786913 2.059721 0.000000 31 H 6.654650 6.082466 4.614751 2.063435 1.806627 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.536628 -0.182635 1.010200 2 8 0 -4.734477 -1.232061 0.479861 3 6 0 -3.556609 -0.647594 0.102163 4 6 0 -3.667650 0.730610 0.213267 5 6 0 -2.643434 1.567852 -0.147675 6 6 0 -1.464035 0.976186 -0.611444 7 6 0 -1.331816 -0.409281 -0.714765 8 6 0 -2.422032 -1.243594 -0.369636 9 1 0 -2.358597 -2.319862 -0.468512 10 6 0 -0.140823 -1.104706 -1.216581 11 6 0 1.174647 -0.832799 -1.192717 12 6 0 1.885111 0.340575 -0.632891 13 6 0 3.260992 0.097289 -0.082396 14 6 0 4.116623 1.190616 0.047084 15 6 0 5.391437 1.021579 0.560184 16 6 0 5.815459 -0.240200 0.966724 17 6 0 4.963130 -1.330041 0.856271 18 6 0 3.690033 -1.163809 0.326377 19 1 0 3.022237 -2.014469 0.256748 20 1 0 5.288225 -2.309845 1.183652 21 1 0 6.810908 -0.371330 1.373071 22 1 0 6.058362 1.870444 0.647496 23 1 0 3.758476 2.164811 -0.261979 24 8 0 1.430723 1.466383 -0.627211 25 1 0 1.825581 -1.601047 -1.595682 26 1 0 -0.381444 -2.078976 -1.638783 27 1 0 -0.637827 1.602243 -0.906298 28 1 0 -2.747158 2.642344 -0.082562 29 8 0 -4.913151 1.052005 0.665794 30 1 0 -6.527789 -0.222509 0.560857 31 1 0 -5.582172 -0.272713 2.099425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2506917 0.1398956 0.1339765 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1253.3350724564 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.16D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.54D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005597 -0.000463 -0.001057 Ang= -0.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466325623 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353893 0.000223495 0.000036663 2 8 -0.000561692 -0.000203605 -0.000202469 3 6 0.000373941 0.000047017 -0.000094591 4 6 -0.000441152 0.000088579 0.000243224 5 6 0.000468465 -0.000002638 0.000196407 6 6 0.000038366 0.000362751 0.000017689 7 6 -0.000702507 -0.000501099 0.000050790 8 6 0.000440481 -0.000217931 0.000057312 9 1 0.000031578 0.000018898 -0.000063821 10 6 0.000181832 0.000551439 0.000629174 11 6 -0.000571992 -0.000543247 -0.000600303 12 6 0.000632531 0.000306804 -0.000050870 13 6 -0.000187634 0.000060063 0.000040947 14 6 -0.000433125 -0.000035898 -0.000139828 15 6 0.000047508 0.000374997 0.000657213 16 6 0.000199880 -0.000226018 -0.000346051 17 6 -0.000100515 -0.000022325 -0.000103488 18 6 -0.000063795 -0.000019310 -0.000086498 19 1 0.000521098 -0.000044798 -0.000004708 20 1 0.000124276 -0.000071705 -0.000268077 21 1 -0.000044761 -0.000031798 -0.000020222 22 1 -0.000239873 0.000017920 -0.000037223 23 1 0.000003890 -0.000003289 0.000328798 24 8 -0.000382646 -0.000275926 0.000373240 25 1 0.000243374 0.000093847 -0.000383135 26 1 0.000221173 0.000271817 -0.000184910 27 1 0.000050193 -0.000090727 -0.000056246 28 1 -0.000026368 0.000070332 0.000112683 29 8 -0.000343648 -0.000274530 -0.000319685 30 1 0.000060865 0.000241506 0.000135530 31 1 0.000106365 -0.000164621 0.000082453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702507 RMS 0.000281704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000719490 RMS 0.000174738 Search for a local minimum. Step number 17 out of a maximum of 170 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 12 11 13 14 15 16 17 DE= -3.75D-05 DEPred=-3.04D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.0174D+00 6.8717D-01 Trust test= 1.24D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00244 0.00787 0.01429 0.01708 Eigenvalues --- 0.01915 0.01972 0.02062 0.02143 0.02178 Eigenvalues --- 0.02195 0.02210 0.02215 0.02224 0.02234 Eigenvalues --- 0.02240 0.02255 0.02260 0.02291 0.02300 Eigenvalues --- 0.02352 0.02361 0.02393 0.02719 0.03292 Eigenvalues --- 0.06804 0.08098 0.10096 0.11778 0.11996 Eigenvalues --- 0.15617 0.15937 0.15987 0.15998 0.15998 Eigenvalues --- 0.16000 0.16005 0.16029 0.16124 0.16307 Eigenvalues --- 0.21636 0.22025 0.22176 0.22472 0.23471 Eigenvalues --- 0.23702 0.23940 0.24466 0.24570 0.24873 Eigenvalues --- 0.24985 0.25625 0.28553 0.31851 0.34423 Eigenvalues --- 0.34605 0.34823 0.34998 0.35508 0.35521 Eigenvalues --- 0.35642 0.35662 0.35711 0.35773 0.35903 Eigenvalues --- 0.36062 0.36422 0.37516 0.38344 0.40252 Eigenvalues --- 0.41292 0.42377 0.42413 0.43084 0.45425 Eigenvalues --- 0.46064 0.46368 0.47701 0.48090 0.48685 Eigenvalues --- 0.49245 0.50861 0.51238 0.52692 0.54813 Eigenvalues --- 0.97612 1.21852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.23615715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54630 -2.33068 2.54818 -0.76929 0.00550 Iteration 1 RMS(Cart)= 0.00576301 RMS(Int)= 0.00011181 Iteration 2 RMS(Cart)= 0.00003365 RMS(Int)= 0.00010952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68979 -0.00007 0.00012 -0.00067 -0.00046 2.68933 R2 2.69356 -0.00013 -0.00019 -0.00028 -0.00038 2.69318 R3 2.05789 -0.00021 0.00027 -0.00085 -0.00058 2.05732 R4 2.06716 -0.00017 -0.00033 0.00040 0.00007 2.06722 R5 2.58529 0.00027 0.00014 0.00028 0.00039 2.58568 R6 2.62129 -0.00019 -0.00029 0.00046 0.00011 2.62140 R7 2.58076 0.00010 0.00018 0.00003 0.00023 2.58098 R8 2.59125 0.00029 0.00007 0.00011 0.00021 2.59146 R9 2.57679 0.00016 0.00014 0.00022 0.00033 2.57712 R10 2.64300 -0.00025 -0.00010 -0.00022 -0.00035 2.64266 R11 2.04364 -0.00011 -0.00008 -0.00008 -0.00016 2.04349 R12 2.63729 -0.00006 0.00012 -0.00016 -0.00008 2.63720 R13 2.03662 0.00008 0.00004 -0.00001 0.00003 2.03665 R14 2.67499 -0.00041 -0.00022 -0.00028 -0.00053 2.67446 R15 2.77339 -0.00021 0.00031 -0.00025 0.00006 2.77345 R16 2.04593 -0.00007 -0.00012 0.00009 -0.00003 2.04590 R17 2.53883 -0.00052 -0.00022 -0.00006 -0.00028 2.53854 R18 2.05742 -0.00035 -0.00016 -0.00011 -0.00028 2.05714 R19 2.79971 -0.00011 0.00029 -0.00012 0.00017 2.79988 R20 2.04955 -0.00039 -0.00018 0.00006 -0.00012 2.04943 R21 2.83791 -0.00009 0.00013 -0.00035 -0.00022 2.83770 R22 2.29424 -0.00043 -0.00024 0.00007 -0.00017 2.29407 R23 2.63496 -0.00036 -0.00006 -0.00037 -0.00043 2.63452 R24 2.63313 -0.00031 -0.00008 -0.00010 -0.00019 2.63294 R25 2.61643 0.00016 -0.00006 0.00022 0.00017 2.61660 R26 2.04653 -0.00029 -0.00016 0.00004 -0.00012 2.04641 R27 2.63015 -0.00072 -0.00031 -0.00019 -0.00050 2.62965 R28 2.04666 -0.00023 -0.00008 -0.00005 -0.00014 2.04652 R29 2.62285 -0.00024 -0.00011 0.00006 -0.00005 2.62281 R30 2.04687 -0.00005 0.00005 -0.00004 0.00000 2.04688 R31 2.62474 -0.00022 0.00009 -0.00031 -0.00022 2.62453 R32 2.04657 -0.00029 -0.00013 -0.00006 -0.00018 2.04638 R33 2.04791 -0.00050 -0.00019 -0.00007 -0.00026 2.04765 A1 1.87768 0.00021 -0.00054 0.00008 0.00022 1.87790 A2 1.90942 -0.00014 0.00076 -0.00104 -0.00045 1.90897 A3 1.91108 -0.00003 -0.00020 -0.00060 -0.00097 1.91011 A4 1.90724 0.00001 0.00092 0.00010 0.00085 1.90809 A5 1.90724 -0.00003 -0.00058 0.00020 -0.00054 1.90671 A6 1.94976 -0.00002 -0.00037 0.00123 0.00087 1.95062 A7 1.84740 -0.00016 -0.00005 -0.00260 -0.00192 1.84548 A8 1.91074 -0.00003 -0.00031 -0.00016 -0.00019 1.91055 A9 2.24491 0.00005 0.00021 0.00019 0.00022 2.24513 A10 2.12678 -0.00002 0.00011 -0.00016 -0.00006 2.12672 A11 2.12442 -0.00011 -0.00010 -0.00003 -0.00015 2.12427 A12 1.91122 0.00012 0.00001 -0.00036 -0.00009 1.91113 A13 2.24682 0.00000 0.00009 0.00034 0.00024 2.24706 A14 2.04749 0.00002 0.00000 -0.00006 -0.00001 2.04748 A15 2.11666 0.00000 -0.00007 0.00017 0.00007 2.11673 A16 2.11900 -0.00002 0.00008 -0.00011 -0.00006 2.11894 A17 2.12282 -0.00001 0.00008 0.00010 0.00016 2.12298 A18 2.08453 -0.00005 -0.00012 -0.00051 -0.00061 2.08392 A19 2.07579 0.00006 0.00003 0.00040 0.00044 2.07623 A20 2.08760 0.00006 -0.00013 0.00016 0.00002 2.08762 A21 2.18048 -0.00028 -0.00014 -0.00032 -0.00043 2.18005 A22 2.01428 0.00022 0.00025 0.00022 0.00050 2.01479 A23 2.05653 0.00005 0.00000 0.00003 0.00007 2.05660 A24 2.11071 -0.00004 -0.00004 0.00010 0.00004 2.11075 A25 2.11592 -0.00001 0.00004 -0.00014 -0.00012 2.11580 A26 2.33591 -0.00023 -0.00070 0.00087 0.00017 2.33607 A27 1.95764 0.00007 0.00042 -0.00056 -0.00014 1.95751 A28 1.98712 0.00016 0.00033 -0.00029 0.00004 1.98716 A29 2.26081 0.00026 0.00002 0.00068 0.00069 2.26150 A30 2.02383 0.00011 0.00042 -0.00027 0.00014 2.02398 A31 1.99718 -0.00037 -0.00037 -0.00049 -0.00087 1.99631 A32 2.03707 0.00000 0.00100 -0.00094 0.00006 2.03713 A33 2.16122 -0.00043 -0.00100 0.00037 -0.00063 2.16058 A34 2.08450 0.00043 0.00008 0.00044 0.00052 2.08502 A35 2.05920 0.00010 -0.00044 0.00072 0.00027 2.05947 A36 2.13680 0.00017 0.00085 -0.00107 -0.00022 2.13658 A37 2.08688 -0.00027 -0.00040 0.00034 -0.00006 2.08681 A38 2.09865 0.00012 0.00031 -0.00035 -0.00004 2.09861 A39 2.06680 0.00001 0.00001 0.00022 0.00023 2.06702 A40 2.11774 -0.00013 -0.00031 0.00013 -0.00018 2.11755 A41 2.09374 0.00007 0.00007 0.00006 0.00012 2.09386 A42 2.09574 -0.00011 -0.00019 0.00015 -0.00004 2.09570 A43 2.09370 0.00003 0.00013 -0.00021 -0.00008 2.09362 A44 2.09615 -0.00017 -0.00023 0.00013 -0.00011 2.09604 A45 2.09360 0.00011 0.00011 -0.00006 0.00005 2.09365 A46 2.09342 0.00006 0.00012 -0.00006 0.00006 2.09348 A47 2.09353 0.00014 0.00017 -0.00019 -0.00002 2.09351 A48 2.09671 -0.00011 -0.00002 -0.00003 -0.00005 2.09666 A49 2.09295 -0.00003 -0.00016 0.00022 0.00007 2.09301 A50 2.09725 0.00010 0.00009 0.00002 0.00011 2.09736 A51 2.09652 0.00005 0.00042 -0.00071 -0.00028 2.09624 A52 2.08907 -0.00015 -0.00051 0.00067 0.00016 2.08923 A53 1.84997 -0.00019 -0.00019 -0.00253 -0.00200 1.84798 D1 0.21538 0.00021 -0.00679 0.02148 0.01472 0.23009 D2 2.28543 0.00026 -0.00558 0.02107 0.01560 2.30104 D3 -1.85559 0.00013 -0.00567 0.02153 0.01577 -1.83983 D4 -0.21421 -0.00022 0.00649 -0.02144 -0.01496 -0.22917 D5 -2.28567 -0.00017 0.00538 -0.02030 -0.01502 -2.30068 D6 1.85922 -0.00014 0.00561 -0.02200 -0.01629 1.84293 D7 -0.13610 -0.00010 0.00461 -0.01338 -0.00884 -0.14494 D8 3.04702 -0.00016 0.00199 -0.00988 -0.00794 3.03908 D9 -3.10126 -0.00009 -0.00183 0.00137 -0.00044 -3.10169 D10 0.00269 -0.00002 -0.00055 0.00017 -0.00038 0.00231 D11 0.00214 -0.00003 0.00059 -0.00185 -0.00126 0.00089 D12 3.10609 0.00004 0.00187 -0.00304 -0.00120 3.10489 D13 3.12451 0.00007 0.00268 -0.00348 -0.00081 3.12370 D14 -0.02485 0.00001 0.00162 -0.00303 -0.00142 -0.02627 D15 0.02901 0.00000 -0.00022 0.00041 0.00019 0.02920 D16 -3.12035 -0.00006 -0.00128 0.00086 -0.00042 -3.12077 D17 -0.02102 0.00004 0.00015 0.00106 0.00121 -0.01981 D18 3.11318 0.00007 0.00021 0.00070 0.00091 3.11409 D19 -3.11711 -0.00004 -0.00138 0.00252 0.00114 -3.11597 D20 0.01708 -0.00001 -0.00132 0.00216 0.00085 0.01793 D21 0.13183 0.00013 -0.00375 0.01309 0.00941 0.14125 D22 -3.05081 0.00020 -0.00236 0.01178 0.00947 -3.04135 D23 0.00827 -0.00002 -0.00125 0.00110 -0.00015 0.00812 D24 3.13943 0.00002 -0.00146 0.00017 -0.00128 3.13815 D25 -3.12591 -0.00006 -0.00131 0.00146 0.00015 -3.12577 D26 0.00525 -0.00002 -0.00152 0.00053 -0.00099 0.00426 D27 0.02269 0.00000 0.00162 -0.00249 -0.00087 0.02182 D28 3.11850 0.00020 0.00291 -0.00093 0.00197 3.12048 D29 -3.10853 -0.00004 0.00183 -0.00156 0.00027 -3.10826 D30 -0.01271 0.00016 0.00312 -0.00001 0.00311 -0.00960 D31 -0.04071 0.00001 -0.00085 0.00169 0.00084 -0.03987 D32 3.10867 0.00007 0.00021 0.00124 0.00145 3.11012 D33 -3.14076 -0.00016 -0.00201 0.00029 -0.00172 3.14071 D34 0.00863 -0.00010 -0.00094 -0.00016 -0.00111 0.00752 D35 0.54373 -0.00034 -0.00758 -0.00230 -0.00988 0.53385 D36 -2.68096 -0.00032 -0.00671 -0.00195 -0.00866 -2.68962 D37 -2.64192 -0.00014 -0.00634 -0.00081 -0.00715 -2.64907 D38 0.41657 -0.00012 -0.00547 -0.00045 -0.00593 0.41064 D39 -0.01806 0.00001 0.00009 0.00134 0.00143 -0.01663 D40 3.06375 -0.00008 0.00128 -0.00063 0.00065 3.06440 D41 -3.07550 -0.00001 -0.00079 0.00099 0.00020 -3.07530 D42 0.00630 -0.00010 0.00040 -0.00098 -0.00058 0.00572 D43 2.58419 -0.00025 -0.00836 0.00988 0.00152 2.58571 D44 -0.58799 -0.00022 -0.00545 0.00513 -0.00032 -0.58831 D45 -0.49836 -0.00017 -0.00955 0.01181 0.00226 -0.49610 D46 2.61265 -0.00014 -0.00664 0.00706 0.00042 2.61306 D47 2.78584 0.00003 0.00590 -0.00605 -0.00015 2.78569 D48 -0.38285 0.00000 0.00613 -0.00670 -0.00057 -0.38342 D49 -0.32657 0.00002 0.00314 -0.00152 0.00162 -0.32495 D50 2.78792 -0.00001 0.00337 -0.00217 0.00120 2.78912 D51 3.13177 -0.00006 0.00011 -0.00104 -0.00093 3.13085 D52 -0.00971 -0.00008 -0.00042 0.00013 -0.00029 -0.01000 D53 0.01647 -0.00004 -0.00013 -0.00039 -0.00051 0.01596 D54 -3.12501 -0.00006 -0.00066 0.00078 0.00013 -3.12488 D55 -3.11675 0.00005 -0.00063 0.00169 0.00106 -3.11570 D56 -0.00370 0.00006 -0.00014 0.00086 0.00072 -0.00298 D57 -0.00267 0.00003 -0.00040 0.00103 0.00063 -0.00204 D58 3.11038 0.00004 0.00009 0.00020 0.00029 3.11068 D59 -0.01621 0.00003 0.00074 -0.00051 0.00023 -0.01598 D60 3.12761 0.00003 0.00020 0.00034 0.00053 3.12814 D61 3.12527 0.00005 0.00128 -0.00171 -0.00043 3.12484 D62 -0.01410 0.00005 0.00074 -0.00087 -0.00013 -0.01422 D63 0.00210 -0.00002 -0.00083 0.00076 -0.00007 0.00204 D64 -3.13585 -0.00001 -0.00062 0.00043 -0.00019 -3.13603 D65 3.14147 -0.00002 -0.00029 -0.00008 -0.00037 3.14110 D66 0.00352 -0.00001 -0.00008 -0.00041 -0.00049 0.00303 D67 0.01166 0.00001 0.00030 -0.00011 0.00019 0.01185 D68 -3.12856 0.00001 0.00025 0.00031 0.00056 -3.12800 D69 -3.13358 0.00000 0.00009 0.00022 0.00031 -3.13327 D70 0.00939 0.00001 0.00004 0.00064 0.00068 0.01008 D71 -0.01133 -0.00002 0.00031 -0.00079 -0.00048 -0.01181 D72 -3.12451 -0.00003 -0.00019 0.00006 -0.00013 -3.12464 D73 3.12888 -0.00002 0.00036 -0.00121 -0.00085 3.12803 D74 0.01571 -0.00003 -0.00014 -0.00036 -0.00050 0.01520 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.026174 0.001800 NO RMS Displacement 0.005764 0.001200 NO Predicted change in Energy=-1.283595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275880 1.032067 0.340156 2 8 0 0.226387 0.623693 1.702537 3 6 0 1.484064 0.175289 2.001500 4 6 0 2.241701 0.115922 0.841007 5 6 0 3.532787 -0.346304 0.845898 6 6 0 4.070156 -0.735968 2.076757 7 6 0 3.325086 -0.669183 3.254876 8 6 0 1.983142 -0.221890 3.209212 9 1 0 1.372384 -0.187182 4.102461 10 6 0 3.807326 -1.082004 4.578134 11 6 0 5.015959 -1.100007 5.164174 12 6 0 6.334728 -0.699580 4.620356 13 6 0 7.323660 -0.131613 5.597272 14 6 0 8.673035 -0.148748 5.247289 15 6 0 9.623353 0.374460 6.107748 16 6 0 9.230354 0.937052 7.318308 17 6 0 7.887093 0.972402 7.665799 18 6 0 6.935205 0.432836 6.810433 19 1 0 5.886193 0.476680 7.078353 20 1 0 7.579443 1.421386 8.601981 21 1 0 9.973441 1.350932 7.988952 22 1 0 10.672041 0.348476 5.838665 23 1 0 8.952807 -0.577793 4.293166 24 8 0 6.655549 -0.836964 3.457632 25 1 0 5.034407 -1.403379 6.205227 26 1 0 2.993142 -1.373940 5.239128 27 1 0 5.080968 -1.107481 2.118941 28 1 0 4.108660 -0.413210 -0.066925 29 8 0 1.486139 0.526619 -0.217425 30 1 0 -0.572046 0.608027 -0.195050 31 1 0 0.283375 2.124706 0.287608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423131 0.000000 3 C 2.225722 1.368282 0.000000 4 C 2.225898 2.249791 1.387185 0.000000 5 C 3.572551 3.550635 2.409303 1.371343 0.000000 6 C 4.531915 4.094298 2.742978 2.365596 1.398434 7 C 4.548351 3.699083 2.381900 2.759869 2.439378 8 C 3.566320 2.463994 1.365796 2.406111 2.828805 9 H 4.104123 2.780370 2.134923 3.388904 3.911248 10 C 5.907695 4.899141 3.690173 4.225202 3.813950 11 C 7.091209 6.155817 4.909499 5.278709 4.627675 12 C 7.617634 6.897576 5.581465 5.630399 4.714044 13 C 8.869195 8.130850 6.864739 6.964886 6.082134 14 C 9.797270 9.192812 7.894394 7.800477 6.770038 15 C 11.003310 10.381280 9.118606 9.071615 8.080938 16 C 11.352808 10.616332 9.426227 9.564046 8.717877 17 C 10.564051 9.714345 8.585945 8.898416 8.198171 18 C 9.304309 8.434173 7.273727 7.600228 6.910802 19 H 8.785634 7.807331 6.726368 7.233047 6.712624 20 H 11.034100 10.114647 9.070434 9.509388 8.925076 21 H 12.355097 11.621228 10.454723 10.601800 9.766568 22 H 11.780537 11.238104 9.958552 9.803128 8.739530 23 H 9.669902 9.181794 7.848630 7.578759 6.427586 24 O 7.342486 6.822609 5.467105 5.218886 4.100432 25 H 7.935619 6.892046 5.724374 6.235571 5.665217 26 H 6.096910 4.914565 3.893541 4.704022 4.543977 27 H 5.552532 5.170814 3.820604 3.345336 2.144037 28 H 4.116399 4.390696 3.393114 2.142396 1.081366 29 O 1.425167 2.298403 2.246567 1.363753 2.466053 30 H 1.088684 2.058780 3.039684 3.038544 4.340965 31 H 1.093927 2.063568 2.859948 2.859458 4.120225 6 7 8 9 10 6 C 0.000000 7 C 1.395548 0.000000 8 C 2.429478 1.415263 0.000000 9 H 3.417985 2.182606 1.082646 0.000000 10 C 2.538840 1.467647 2.437497 2.637407 0.000000 11 C 3.249495 2.586519 3.713617 3.903348 1.343340 12 C 3.405805 3.305058 4.599546 5.015539 2.556520 13 C 4.831620 4.665232 5.850821 6.136386 3.782392 14 C 5.619929 5.730718 6.993839 7.389967 4.999386 15 C 6.951255 6.992585 8.193289 8.509707 6.187663 16 C 7.543243 7.345997 8.411297 8.564653 6.402685 17 C 6.980324 6.554613 7.492939 7.515547 5.513507 18 C 5.655290 5.185498 6.157953 6.217919 4.130560 19 H 5.457515 4.742494 5.540042 5.447120 3.605867 20 H 7.716724 7.145738 7.943608 7.833311 6.056994 21 H 8.611502 8.407911 9.442699 9.562886 7.454785 22 H 7.675471 7.854257 9.095950 9.475492 7.124572 23 H 5.364492 5.723430 7.062426 7.592876 5.177974 24 O 2.932793 3.340845 4.719260 5.361889 3.070496 25 H 4.291793 3.487893 4.436468 4.394449 2.063115 26 H 3.401112 2.131695 2.543202 2.308087 1.088593 27 H 1.077749 2.136721 3.401396 4.305218 2.769557 28 H 2.168185 3.422554 3.909925 4.992202 4.702623 29 O 3.678932 4.107133 3.542474 4.379939 5.565336 30 H 5.340175 5.359188 4.336675 4.783489 6.694654 31 H 5.071904 5.085518 4.114789 4.591717 6.411694 11 12 13 14 15 11 C 0.000000 12 C 1.481631 0.000000 13 C 2.539851 1.501645 0.000000 14 C 3.779683 2.482769 1.394129 0.000000 15 C 4.928738 3.765761 2.409416 1.384645 0.000000 16 C 5.152769 4.282775 2.781995 2.403891 1.391551 17 C 4.335483 3.805271 2.411454 2.779186 2.408247 18 C 2.956904 2.537593 1.393292 2.408675 2.779085 19 H 2.628180 2.761616 2.151728 3.392705 3.862498 20 H 4.974675 4.679867 3.391978 3.862024 3.390401 21 H 6.209919 5.365843 3.865154 3.384791 2.148252 22 H 5.877440 4.625471 3.391226 2.143125 1.082971 23 H 4.065727 2.641254 2.133984 1.082914 2.156184 24 O 2.381120 1.213972 2.349883 2.783301 4.159150 25 H 1.084512 2.167484 2.688434 3.966278 4.922259 26 H 2.042657 3.464656 4.519405 5.810537 6.911664 27 H 3.045936 2.827609 4.252149 4.858876 6.224146 28 H 5.353437 5.196921 6.519099 7.010302 8.316180 29 O 6.638310 6.958197 8.265628 9.053767 10.307532 30 H 7.928712 8.520651 9.820399 10.754687 11.988577 31 H 7.521770 7.960412 9.102149 10.007668 11.143275 16 17 18 19 20 16 C 0.000000 17 C 1.387930 0.000000 18 C 2.404139 1.388839 0.000000 19 H 3.384219 2.143463 1.083572 0.000000 20 H 2.146603 1.082900 2.145208 2.465970 0.000000 21 H 1.083160 2.144891 3.385659 4.277745 2.472244 22 H 2.148075 3.388751 3.862045 4.945463 4.283831 23 H 3.394595 3.861801 3.380640 4.274728 4.944566 24 O 4.968056 4.743330 3.596092 3.927746 5.693686 25 H 4.931789 3.989414 2.711271 2.241096 4.494545 26 H 6.968966 5.945150 4.612298 3.895804 6.336938 27 H 6.959235 6.554989 5.274549 5.268181 7.393738 28 H 9.088269 8.717310 7.483529 7.416639 9.516408 29 O 10.813353 10.164455 8.893363 8.520056 10.756900 30 H 12.354993 11.553473 10.269679 9.727718 12.020652 31 H 11.440704 10.657487 9.468712 8.956661 11.084046 21 22 23 24 25 21 H 0.000000 22 H 2.473194 0.000000 23 H 4.291912 2.490444 0.000000 24 O 6.027284 4.817343 2.458187 0.000000 25 H 5.929752 5.914920 4.437503 3.240094 0.000000 26 H 7.981919 7.892506 6.086567 4.107955 2.258534 27 H 8.027273 6.871409 4.472020 2.084365 4.097251 28 H 10.119536 8.861949 6.519451 4.369063 6.416957 29 O 11.834627 11.004034 8.792968 6.487542 7.587197 30 H 13.369259 12.763329 10.595899 8.226069 8.743090 31 H 12.401886 11.911910 9.925071 7.708770 8.368865 26 27 28 29 30 26 H 0.000000 27 H 3.763720 0.000000 28 H 5.506504 2.491065 0.000000 29 O 5.971361 4.588212 2.789901 0.000000 30 H 6.794781 6.344611 4.792531 2.059916 0.000000 31 H 6.640851 6.067760 4.604293 2.062906 1.806936 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.535247 -0.176711 1.012191 2 8 0 -4.741100 -1.227713 0.473647 3 6 0 -3.560132 -0.646433 0.099982 4 6 0 -3.667800 0.732077 0.211334 5 6 0 -2.639748 1.566571 -0.145470 6 6 0 -1.461033 0.971799 -0.606441 7 6 0 -1.332690 -0.413888 -0.711109 8 6 0 -2.425840 -1.245241 -0.369282 9 1 0 -2.364772 -2.321639 -0.468081 10 6 0 -0.141151 -1.111828 -1.208204 11 6 0 1.174047 -0.839213 -1.185924 12 6 0 1.884983 0.336972 -0.632397 13 6 0 3.261796 0.096793 -0.083183 14 6 0 4.117300 1.190655 0.040007 15 6 0 5.392677 1.024239 0.552805 16 6 0 5.817312 -0.235216 0.964962 17 6 0 4.965043 -1.325669 0.860569 18 6 0 3.691610 -1.162188 0.330929 19 1 0 3.023851 -2.013064 0.265844 20 1 0 5.290414 -2.303637 1.192811 21 1 0 6.813220 -0.364217 1.370872 22 1 0 6.059383 1.873626 0.635698 23 1 0 3.758798 2.163400 -0.272956 24 8 0 1.430284 1.462572 -0.632874 25 1 0 1.825422 -1.609354 -1.584371 26 1 0 -0.381374 -2.088269 -1.625206 27 1 0 -0.632703 1.596162 -0.898987 28 1 0 -2.740240 2.641237 -0.079528 29 8 0 -4.914253 1.056610 0.659507 30 1 0 -6.531512 -0.216415 0.575026 31 1 0 -5.566705 -0.265902 2.102022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533859 0.1398460 0.1339087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1253.3956485932 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.14D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.46D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001689 -0.000023 0.000082 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466359485 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151976 0.000425462 0.000008716 2 8 -0.000362029 -0.000371320 -0.000174626 3 6 0.000372608 0.000011220 0.000002742 4 6 -0.000309184 0.000143806 0.000254394 5 6 0.000292337 -0.000001657 0.000176663 6 6 0.000093691 0.000206013 -0.000207424 7 6 -0.000447018 -0.000446817 0.000222776 8 6 0.000290456 -0.000127829 0.000049959 9 1 0.000004839 0.000007667 -0.000065956 10 6 0.000006949 0.000511006 0.000381833 11 6 -0.000345300 -0.000347532 -0.000414211 12 6 0.000459047 -0.000028955 0.000056445 13 6 -0.000276196 0.000076698 -0.000015167 14 6 -0.000255736 0.000038912 -0.000163617 15 6 0.000078905 0.000281877 0.000485861 16 6 0.000188277 -0.000165575 -0.000210083 17 6 -0.000105323 -0.000014386 -0.000081264 18 6 -0.000098656 0.000040638 -0.000061800 19 1 0.000446518 -0.000003795 0.000047309 20 1 0.000101081 -0.000075004 -0.000193311 21 1 -0.000054790 -0.000015165 -0.000024911 22 1 -0.000189293 -0.000008603 -0.000059634 23 1 0.000004700 -0.000034075 0.000283989 24 8 -0.000092453 -0.000158905 0.000294383 25 1 0.000174568 0.000049643 -0.000354149 26 1 0.000156980 0.000225698 -0.000131546 27 1 -0.000040662 -0.000054386 -0.000027335 28 1 -0.000002938 0.000055681 0.000054950 29 8 -0.000362127 -0.000358626 -0.000150248 30 1 0.000062153 0.000212917 0.000021899 31 1 0.000056620 -0.000074608 -0.000006639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511006 RMS 0.000216683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000708489 RMS 0.000149742 Search for a local minimum. Step number 18 out of a maximum of 170 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 12 11 13 14 15 16 17 18 DE= -3.39D-05 DEPred=-1.28D-05 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.1557D+00 1.3663D-01 Trust test= 2.64D+00 RLast= 4.55D-02 DXMaxT set to 6.87D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00301 0.00432 0.00864 0.01707 Eigenvalues --- 0.01739 0.01956 0.02002 0.02134 0.02150 Eigenvalues --- 0.02193 0.02208 0.02214 0.02224 0.02233 Eigenvalues --- 0.02239 0.02247 0.02261 0.02269 0.02291 Eigenvalues --- 0.02302 0.02380 0.02418 0.02439 0.02789 Eigenvalues --- 0.07043 0.08191 0.10106 0.11928 0.12107 Eigenvalues --- 0.15782 0.15822 0.15966 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16020 0.16052 0.16127 Eigenvalues --- 0.21475 0.21943 0.22074 0.22448 0.23446 Eigenvalues --- 0.23650 0.24147 0.24547 0.24757 0.24866 Eigenvalues --- 0.24936 0.25812 0.28733 0.31815 0.34403 Eigenvalues --- 0.34618 0.34709 0.34887 0.35501 0.35510 Eigenvalues --- 0.35637 0.35658 0.35700 0.35747 0.35867 Eigenvalues --- 0.36157 0.36462 0.36658 0.38144 0.40398 Eigenvalues --- 0.40888 0.42397 0.42553 0.43088 0.45124 Eigenvalues --- 0.46075 0.46375 0.47274 0.48093 0.48657 Eigenvalues --- 0.48858 0.49575 0.50909 0.51851 0.52930 Eigenvalues --- 0.96976 1.38305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.77255961D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.36421 -0.65896 -8.72100 7.17483 -1.15909 Iteration 1 RMS(Cart)= 0.04250271 RMS(Int)= 0.00135644 Iteration 2 RMS(Cart)= 0.00173199 RMS(Int)= 0.00005258 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00005257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68933 0.00008 -0.00179 0.00015 -0.00158 2.68775 R2 2.69318 -0.00008 -0.00240 -0.00040 -0.00272 2.69045 R3 2.05732 -0.00014 -0.00186 -0.00146 -0.00332 2.05399 R4 2.06722 -0.00008 0.00016 0.00130 0.00146 2.06868 R5 2.58568 0.00027 0.00202 0.00087 0.00287 2.58855 R6 2.62140 -0.00025 0.00029 -0.00008 0.00013 2.62153 R7 2.58098 0.00003 0.00111 0.00000 0.00110 2.58208 R8 2.59146 0.00024 0.00059 0.00049 0.00110 2.59256 R9 2.57712 0.00018 0.00215 0.00094 0.00305 2.58017 R10 2.64266 -0.00013 -0.00090 -0.00030 -0.00120 2.64146 R11 2.04349 -0.00005 -0.00076 0.00032 -0.00044 2.04304 R12 2.63720 0.00012 -0.00032 0.00071 0.00038 2.63758 R13 2.03665 -0.00002 0.00041 -0.00010 0.00031 2.03696 R14 2.67446 -0.00022 -0.00279 0.00024 -0.00257 2.67189 R15 2.77345 -0.00015 0.00165 -0.00103 0.00062 2.77407 R16 2.04590 -0.00006 -0.00031 0.00018 -0.00013 2.04578 R17 2.53854 -0.00016 -0.00243 0.00033 -0.00210 2.53644 R18 2.05714 -0.00026 -0.00106 -0.00004 -0.00110 2.05604 R19 2.79988 -0.00003 0.00208 0.00010 0.00219 2.80206 R20 2.04943 -0.00035 -0.00062 0.00015 -0.00047 2.04896 R21 2.83770 -0.00004 -0.00030 -0.00082 -0.00112 2.83658 R22 2.29407 -0.00029 -0.00139 0.00033 -0.00107 2.29301 R23 2.63452 -0.00018 -0.00154 0.00013 -0.00140 2.63312 R24 2.63294 -0.00014 -0.00081 0.00055 -0.00026 2.63268 R25 2.61660 0.00012 0.00052 0.00020 0.00072 2.61732 R26 2.04641 -0.00024 -0.00082 0.00016 -0.00066 2.04575 R27 2.62965 -0.00050 -0.00251 0.00054 -0.00197 2.62768 R28 2.04652 -0.00017 -0.00069 0.00017 -0.00053 2.04599 R29 2.62281 -0.00015 -0.00030 0.00037 0.00007 2.62288 R30 2.04688 -0.00006 0.00002 -0.00009 -0.00006 2.04681 R31 2.62453 -0.00016 -0.00068 -0.00024 -0.00092 2.62361 R32 2.04638 -0.00022 -0.00085 0.00009 -0.00076 2.04563 R33 2.04765 -0.00041 -0.00131 0.00008 -0.00123 2.04643 A1 1.87790 -0.00006 -0.00295 -0.00226 -0.00491 1.87299 A2 1.90897 0.00000 0.00025 0.00004 0.00020 1.90917 A3 1.91011 0.00011 -0.00303 0.00176 -0.00134 1.90877 A4 1.90809 -0.00003 0.00580 -0.00310 0.00258 1.91067 A5 1.90671 0.00004 -0.00260 0.00125 -0.00138 1.90533 A6 1.95062 -0.00006 0.00232 0.00213 0.00446 1.95508 A7 1.84548 0.00000 -0.01024 -0.00271 -0.01264 1.83284 A8 1.91055 -0.00007 -0.00252 -0.00067 -0.00302 1.90753 A9 2.24513 0.00006 0.00190 0.00068 0.00264 2.24777 A10 2.12672 0.00001 0.00028 -0.00025 0.00007 2.12679 A11 2.12427 -0.00008 -0.00063 0.00023 -0.00039 2.12388 A12 1.91113 0.00007 -0.00148 -0.00110 -0.00247 1.90866 A13 2.24706 0.00001 0.00196 0.00072 0.00269 2.24975 A14 2.04748 0.00005 -0.00039 0.00006 -0.00033 2.04715 A15 2.11673 -0.00002 0.00026 0.00015 0.00041 2.11714 A16 2.11894 -0.00003 0.00013 -0.00021 -0.00008 2.11886 A17 2.12298 -0.00004 0.00053 -0.00016 0.00036 2.12334 A18 2.08392 0.00000 -0.00185 -0.00013 -0.00196 2.08196 A19 2.07623 0.00004 0.00126 0.00031 0.00159 2.07782 A20 2.08762 -0.00004 0.00059 -0.00008 0.00057 2.08818 A21 2.18005 0.00017 -0.00376 0.00055 -0.00310 2.17696 A22 2.01479 -0.00012 0.00317 -0.00052 0.00277 2.01755 A23 2.05660 0.00011 -0.00047 0.00029 -0.00022 2.05638 A24 2.11075 -0.00009 0.00061 -0.00049 0.00014 2.11090 A25 2.11580 -0.00002 -0.00017 0.00023 0.00007 2.11587 A26 2.33607 0.00036 -0.00607 0.00295 -0.00312 2.33295 A27 1.95751 -0.00022 0.00278 -0.00155 0.00123 1.95873 A28 1.98716 -0.00014 0.00348 -0.00115 0.00232 1.98948 A29 2.26150 0.00071 -0.00076 0.00228 0.00151 2.26301 A30 2.02398 -0.00019 0.00369 -0.00193 0.00175 2.02572 A31 1.99631 -0.00052 -0.00322 -0.00023 -0.00346 1.99285 A32 2.03713 -0.00008 0.00224 -0.00174 0.00050 2.03763 A33 2.16058 -0.00005 -0.00505 0.00223 -0.00281 2.15778 A34 2.08502 0.00014 0.00289 -0.00064 0.00225 2.08728 A35 2.05947 0.00001 0.00088 -0.00040 0.00048 2.05996 A36 2.13658 0.00024 0.00014 -0.00005 0.00009 2.13666 A37 2.08681 -0.00025 -0.00108 0.00050 -0.00058 2.08623 A38 2.09861 0.00013 0.00043 -0.00030 0.00013 2.09874 A39 2.06702 -0.00001 0.00104 0.00010 0.00113 2.06816 A40 2.11755 -0.00012 -0.00147 0.00021 -0.00126 2.11629 A41 2.09386 0.00005 0.00060 -0.00015 0.00045 2.09431 A42 2.09570 -0.00011 -0.00059 -0.00022 -0.00081 2.09489 A43 2.09362 0.00007 -0.00001 0.00037 0.00036 2.09398 A44 2.09604 -0.00014 -0.00083 0.00028 -0.00055 2.09549 A45 2.09365 0.00010 0.00031 0.00017 0.00048 2.09413 A46 2.09348 0.00003 0.00052 -0.00044 0.00008 2.09356 A47 2.09351 0.00014 0.00026 -0.00009 0.00017 2.09369 A48 2.09666 -0.00010 -0.00020 0.00001 -0.00019 2.09647 A49 2.09301 -0.00004 -0.00007 0.00008 0.00001 2.09303 A50 2.09736 0.00008 0.00064 -0.00023 0.00041 2.09776 A51 2.09624 0.00011 -0.00040 0.00029 -0.00010 2.09614 A52 2.08923 -0.00018 -0.00023 -0.00005 -0.00027 2.08896 A53 1.84798 0.00000 -0.01089 -0.00202 -0.01261 1.83536 D1 0.23009 0.00023 0.07174 0.03247 0.10433 0.33442 D2 2.30104 0.00016 0.07714 0.02749 0.10471 2.40575 D3 -1.83983 0.00015 0.07823 0.03129 0.10951 -1.73031 D4 -0.22917 -0.00023 -0.07373 -0.03047 -0.10426 -0.33344 D5 -2.30068 -0.00017 -0.07557 -0.02750 -0.10311 -2.40379 D6 1.84293 -0.00010 -0.08049 -0.02896 -0.10941 1.73353 D7 -0.14494 -0.00014 -0.04224 -0.02235 -0.06449 -0.20943 D8 3.03908 -0.00018 -0.04097 -0.01572 -0.05661 2.98247 D9 -3.10169 -0.00004 -0.00309 0.00751 0.00442 -3.09728 D10 0.00231 -0.00001 -0.00322 0.00360 0.00037 0.00269 D11 0.00089 0.00001 -0.00419 0.00145 -0.00273 -0.00185 D12 3.10489 0.00004 -0.00433 -0.00246 -0.00678 3.09811 D13 3.12370 0.00005 0.00192 -0.01036 -0.00844 3.11526 D14 -0.02627 0.00000 -0.00290 -0.00622 -0.00912 -0.03539 D15 0.02920 0.00000 0.00339 -0.00299 0.00037 0.02957 D16 -3.12077 -0.00005 -0.00143 0.00114 -0.00031 -3.12108 D17 -0.01981 0.00001 0.00297 0.00055 0.00353 -0.01628 D18 3.11409 0.00004 0.00260 0.00003 0.00264 3.11673 D19 -3.11597 -0.00003 0.00328 0.00533 0.00857 -3.10740 D20 0.01793 0.00000 0.00291 0.00480 0.00768 0.02561 D21 0.14125 0.00015 0.04718 0.01679 0.06395 0.20520 D22 -3.04135 0.00018 0.04694 0.01251 0.05943 -2.98192 D23 0.00812 -0.00003 -0.00124 -0.00089 -0.00214 0.00599 D24 3.13815 0.00002 -0.00445 0.00080 -0.00366 3.13449 D25 -3.12577 -0.00006 -0.00087 -0.00036 -0.00125 -3.12701 D26 0.00426 -0.00002 -0.00408 0.00132 -0.00277 0.00149 D27 0.02182 0.00003 0.00065 -0.00071 -0.00006 0.02176 D28 3.12048 0.00017 0.00977 -0.00210 0.00766 3.12814 D29 -3.10826 -0.00001 0.00387 -0.00238 0.00148 -3.10678 D30 -0.00960 0.00012 0.01299 -0.00378 0.00920 -0.00039 D31 -0.03987 -0.00002 -0.00165 0.00260 0.00097 -0.03890 D32 3.11012 0.00003 0.00318 -0.00154 0.00165 3.11177 D33 3.14071 -0.00015 -0.00977 0.00385 -0.00593 3.13478 D34 0.00752 -0.00010 -0.00493 -0.00030 -0.00525 0.00227 D35 0.53385 -0.00020 -0.01323 -0.01518 -0.02839 0.50546 D36 -2.68962 -0.00024 -0.00977 -0.01105 -0.02080 -2.71042 D37 -2.64907 -0.00007 -0.00446 -0.01651 -0.02099 -2.67006 D38 0.41064 -0.00011 -0.00100 -0.01239 -0.01340 0.39724 D39 -0.01663 -0.00002 0.00966 0.00043 0.01009 -0.00654 D40 3.06440 -0.00012 0.00257 0.00297 0.00553 3.06993 D41 -3.07530 0.00002 0.00619 -0.00374 0.00245 -3.07285 D42 0.00572 -0.00008 -0.00090 -0.00120 -0.00211 0.00361 D43 2.58571 -0.00032 -0.04215 0.01459 -0.02756 2.55815 D44 -0.58831 -0.00024 -0.03860 0.00922 -0.02937 -0.61768 D45 -0.49610 -0.00023 -0.03533 0.01213 -0.02322 -0.51932 D46 2.61306 -0.00015 -0.03179 0.00676 -0.02502 2.58804 D47 2.78569 0.00005 0.01587 -0.00244 0.01342 2.79911 D48 -0.38342 0.00002 0.01354 -0.00046 0.01307 -0.37035 D49 -0.32495 -0.00002 0.01261 0.00263 0.01525 -0.30970 D50 2.78912 -0.00005 0.01028 0.00461 0.01490 2.80402 D51 3.13085 -0.00004 -0.00429 0.00243 -0.00186 3.12899 D52 -0.01000 -0.00008 -0.00401 0.00193 -0.00208 -0.01207 D53 0.01596 -0.00002 -0.00204 0.00051 -0.00153 0.01443 D54 -3.12488 -0.00006 -0.00176 0.00002 -0.00175 -3.12663 D55 -3.11570 0.00003 0.00347 -0.00262 0.00086 -3.11484 D56 -0.00298 0.00005 0.00423 -0.00189 0.00233 -0.00065 D57 -0.00204 0.00000 0.00114 -0.00062 0.00052 -0.00152 D58 3.11068 0.00003 0.00189 0.00011 0.00200 3.11267 D59 -0.01598 0.00002 0.00234 -0.00039 0.00195 -0.01403 D60 3.12814 0.00001 0.00228 -0.00116 0.00111 3.12925 D61 3.12484 0.00007 0.00205 0.00012 0.00217 3.12701 D62 -0.01422 0.00006 0.00199 -0.00065 0.00133 -0.01289 D63 0.00204 -0.00002 -0.00174 0.00038 -0.00136 0.00068 D64 -3.13603 -0.00001 -0.00159 -0.00076 -0.00235 -3.13838 D65 3.14110 -0.00001 -0.00167 0.00115 -0.00052 3.14058 D66 0.00303 0.00000 -0.00152 0.00001 -0.00151 0.00152 D67 0.01185 0.00000 0.00084 -0.00048 0.00035 0.01220 D68 -3.12800 0.00000 0.00302 -0.00233 0.00069 -3.12730 D69 -3.13327 0.00000 0.00069 0.00066 0.00134 -3.13192 D70 0.01008 -0.00001 0.00287 -0.00119 0.00168 0.01176 D71 -0.01181 0.00000 -0.00055 0.00060 0.00006 -0.01175 D72 -3.12464 -0.00002 -0.00128 -0.00013 -0.00141 -3.12606 D73 3.12803 0.00001 -0.00273 0.00245 -0.00028 3.12775 D74 0.01520 -0.00002 -0.00347 0.00172 -0.00175 0.01345 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.263750 0.001800 NO RMS Displacement 0.042813 0.001200 NO Predicted change in Energy=-1.172971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316678 1.070342 0.359277 2 8 0 0.220129 0.582935 1.691959 3 6 0 1.481526 0.149047 2.003368 4 6 0 2.248252 0.101933 0.848212 5 6 0 3.543897 -0.348965 0.861077 6 6 0 4.073134 -0.743249 2.093267 7 6 0 3.317765 -0.690062 3.265746 8 6 0 1.974346 -0.252391 3.212900 9 1 0 1.356883 -0.227064 4.101762 10 6 0 3.799144 -1.101463 4.590122 11 6 0 5.009895 -1.128744 5.168840 12 6 0 6.330030 -0.734812 4.620459 13 6 0 7.313911 -0.143049 5.587388 14 6 0 8.661995 -0.147855 5.235011 15 6 0 9.607574 0.399718 6.086096 16 6 0 9.211033 0.971985 7.289750 17 6 0 7.868149 0.994431 7.639907 18 6 0 6.921622 0.431990 6.794169 19 1 0 5.873582 0.464758 7.064837 20 1 0 7.557022 1.451491 8.570553 21 1 0 9.950328 1.402813 7.953824 22 1 0 10.655376 0.383814 5.813920 23 1 0 8.946508 -0.586524 4.287082 24 8 0 6.652561 -0.898428 3.462201 25 1 0 5.033672 -1.431139 6.209812 26 1 0 2.985401 -1.387781 5.253156 27 1 0 5.086023 -1.109069 2.139338 28 1 0 4.128398 -0.404427 -0.046737 29 8 0 1.491805 0.506830 -0.213897 30 1 0 -0.553226 0.747598 -0.206857 31 1 0 0.413006 2.160640 0.377629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422298 0.000000 3 C 2.215557 1.369802 0.000000 4 C 2.215367 2.248678 1.387254 0.000000 5 C 3.561065 3.550526 2.409609 1.371923 0.000000 6 C 4.517388 4.094564 2.742390 2.365310 1.397800 7 C 4.533554 3.700362 2.381067 2.759635 2.439245 8 C 3.555370 2.467450 1.366379 2.406724 2.829114 9 H 4.095300 2.784862 2.135475 3.389449 3.911512 10 C 5.894435 4.903661 3.691399 4.225556 3.812765 11 C 7.070655 6.161201 4.909415 5.273430 4.616711 12 C 7.587929 6.902424 5.580176 5.620579 4.695143 13 C 8.818545 8.125464 6.851806 6.941233 6.049250 14 C 9.741720 9.184355 7.879772 7.774478 6.735479 15 C 10.934667 10.366587 9.097481 9.037905 8.039249 16 C 11.276111 10.598254 9.400444 9.525268 8.671169 17 C 10.489902 9.697402 8.560035 8.860413 8.152079 18 C 9.243410 8.424093 7.254411 7.569923 6.871717 19 H 8.729860 7.800212 6.708822 7.205629 6.676542 20 H 10.954128 10.094526 9.040793 9.467782 8.875969 21 H 12.271711 11.599996 10.425951 10.559544 9.716899 22 H 11.709532 11.221613 9.936547 9.768186 8.697169 23 H 9.625322 9.178888 7.841070 7.560849 6.401730 24 O 7.324453 6.834060 5.474030 5.218391 4.090422 25 H 7.920619 6.902006 5.727906 6.233429 5.656809 26 H 6.092168 4.920627 3.896743 4.708096 4.547682 27 H 5.537608 5.171069 3.820176 3.344619 2.142396 28 H 4.107189 4.390048 3.393405 2.142962 1.081131 29 O 1.423726 2.292431 2.245969 1.365367 2.469623 30 H 1.086925 2.056866 3.063262 3.062406 4.373712 31 H 1.094698 2.062479 2.798440 2.797829 4.041574 6 7 8 9 10 6 C 0.000000 7 C 1.395750 0.000000 8 C 2.428874 1.413904 0.000000 9 H 3.417384 2.181363 1.082578 0.000000 10 C 2.537257 1.467974 2.438760 2.639641 0.000000 11 C 3.238097 2.584088 3.715946 3.911033 1.342228 12 C 3.388266 3.303178 4.602818 5.025838 2.557486 13 C 4.803307 4.653861 5.844751 6.140059 3.777126 14 C 5.593094 5.721257 6.987454 7.392915 4.997256 15 C 6.919471 6.978802 8.182095 8.509074 6.182988 16 C 7.506229 7.327046 8.395799 8.560880 6.393412 17 C 6.941677 6.532747 7.475953 7.510466 5.500068 18 C 5.620814 5.166871 6.145682 6.216891 4.118151 19 H 5.423781 4.722170 5.527727 5.446008 3.588948 20 H 7.675259 7.120289 7.923001 7.824920 6.040120 21 H 8.572812 8.387435 9.425091 9.557310 7.444659 22 H 7.644570 7.841360 9.084622 9.474525 7.121211 23 H 5.346696 5.721590 7.062334 7.600392 5.181925 24 O 2.924296 3.347070 4.729188 5.376241 3.074967 25 H 4.282729 3.487270 4.441892 4.405956 2.063042 26 H 3.403451 2.132387 2.544403 2.307605 1.088012 27 H 1.077911 2.138012 3.401318 4.305290 2.768114 28 H 2.167366 3.422172 3.910025 4.992273 4.700504 29 O 3.680891 4.107870 3.542908 4.379693 5.566778 30 H 5.377397 5.395407 4.368448 4.812762 6.735961 31 H 4.977200 4.990526 4.037234 4.523405 6.312871 11 12 13 14 15 11 C 0.000000 12 C 1.482788 0.000000 13 C 2.540722 1.501052 0.000000 14 C 3.782110 2.481986 1.393386 0.000000 15 C 4.931147 3.765308 2.409189 1.385027 0.000000 16 C 5.153725 4.282342 2.782159 2.403629 1.390509 17 C 4.334012 3.804360 2.411197 2.778224 2.406992 18 C 2.955045 2.537011 1.393155 2.407507 2.777903 19 H 2.622977 2.760851 2.151007 3.390988 3.860681 20 H 4.971632 4.678534 3.391303 3.860662 3.388734 21 H 6.210700 5.365381 3.865281 3.384717 2.147577 22 H 5.880087 4.624316 3.390323 2.142749 1.082693 23 H 4.070433 2.641796 2.133738 1.082566 2.155489 24 O 2.379919 1.213407 2.350405 2.782812 4.159580 25 H 1.084265 2.165977 2.691854 3.970111 4.928277 26 H 2.042739 3.466009 4.516311 5.810462 6.909567 27 H 3.030522 2.800639 4.217313 4.826459 6.188519 28 H 5.338906 5.170982 6.477591 6.965357 8.263151 29 O 6.635202 6.951337 8.244645 9.029443 10.274585 30 H 7.960345 8.536963 9.811136 10.739464 11.956761 31 H 7.409935 7.835587 8.948244 9.847291 10.964831 16 17 18 19 20 16 C 0.000000 17 C 1.387967 0.000000 18 C 2.403871 1.388353 0.000000 19 H 3.383260 2.142325 1.082923 0.000000 20 H 2.146191 1.082500 2.144448 2.464710 0.000000 21 H 1.083127 2.144945 3.385314 4.276693 2.471970 22 H 2.147125 3.387583 3.860587 4.943369 4.282378 23 H 3.393367 3.860533 3.379796 4.273639 4.942905 24 O 4.969341 4.744870 3.597835 3.929894 5.695211 25 H 4.938787 3.995349 2.716077 2.242975 4.499994 26 H 6.962378 5.934032 4.602187 3.880164 6.321891 27 H 6.919049 6.513155 5.235622 5.230460 7.350023 28 H 9.030600 8.661815 7.436377 7.373983 9.458202 29 O 10.775322 10.128067 8.865749 8.495981 10.716613 30 H 12.312199 11.513131 10.246333 9.708831 11.971405 31 H 11.251471 10.472816 9.301737 8.798446 10.893294 21 22 23 24 25 21 H 0.000000 22 H 2.472780 0.000000 23 H 4.290701 2.488578 0.000000 24 O 6.028735 4.816353 2.457622 0.000000 25 H 5.936864 5.920671 4.440783 3.233257 0.000000 26 H 7.974410 7.891864 6.091807 4.110359 2.261081 27 H 7.986191 6.837320 4.448506 2.061160 4.083531 28 H 10.058327 8.807387 6.483003 4.350642 6.404535 29 O 11.792415 10.969082 8.776493 6.490135 7.587133 30 H 13.317307 12.728506 10.593409 8.251955 8.782595 31 H 12.203833 11.731007 9.780153 7.602929 8.262311 26 27 28 29 30 26 H 0.000000 27 H 3.766451 0.000000 28 H 5.510199 2.488472 0.000000 29 O 5.975704 4.589907 2.794630 0.000000 30 H 6.847881 6.383806 4.823941 2.059167 0.000000 31 H 6.555857 5.969230 4.534732 2.061261 1.808844 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.486864 -0.162527 1.072355 2 8 0 -4.749762 -1.212476 0.458175 3 6 0 -3.558562 -0.643259 0.092948 4 6 0 -3.654492 0.735704 0.210123 5 6 0 -2.618022 1.562746 -0.141878 6 6 0 -1.446296 0.959357 -0.607520 7 6 0 -1.330824 -0.427100 -0.719415 8 6 0 -2.429495 -1.249982 -0.380431 9 1 0 -2.377440 -2.326385 -0.483498 10 6 0 -0.140809 -1.129994 -1.214141 11 6 0 1.171892 -0.850189 -1.204101 12 6 0 1.883156 0.333299 -0.663621 13 6 0 3.250669 0.096675 -0.091716 14 6 0 4.104763 1.190073 0.036849 15 6 0 5.371446 1.026753 0.572705 16 6 0 5.788821 -0.228869 1.000170 17 6 0 4.937442 -1.319468 0.889715 18 6 0 3.673312 -1.159168 0.338532 19 1 0 3.007226 -2.010071 0.267711 20 1 0 5.256516 -2.294767 1.234376 21 1 0 6.778343 -0.355825 1.421942 22 1 0 6.036372 1.876699 0.660392 23 1 0 3.754000 2.160701 -0.289946 24 8 0 1.433516 1.459884 -0.695054 25 1 0 1.826054 -1.619623 -1.598655 26 1 0 -0.381042 -2.110271 -1.620482 27 1 0 -0.614034 1.579132 -0.899256 28 1 0 -2.707669 2.637717 -0.069447 29 8 0 -4.902743 1.066479 0.653614 30 1 0 -6.520585 -0.204524 0.739095 31 1 0 -5.402649 -0.248192 2.160442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341406 0.1406454 0.1348797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.5259677823 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.13D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.30D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003407 -0.000050 0.000432 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466464636 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370424 -0.000077604 0.000192124 2 8 0.000059725 -0.000017384 0.000099818 3 6 -0.000004762 -0.000174760 0.000236911 4 6 0.000213503 0.000228191 -0.000062608 5 6 -0.000410674 0.000016544 0.000043351 6 6 0.000169114 -0.000008962 -0.000840206 7 6 0.000383198 -0.000355761 0.000608875 8 6 -0.000330802 0.000159886 -0.000002373 9 1 -0.000048511 -0.000015348 -0.000020242 10 6 -0.000494505 0.000095934 -0.000671363 11 6 0.000673974 0.000216443 0.000288502 12 6 -0.000506752 -0.000583020 0.000488464 13 6 -0.000354216 0.000059756 -0.000062915 14 6 0.000389168 0.000197988 -0.000045009 15 6 0.000155667 -0.000181646 -0.000221291 16 6 -0.000043706 0.000077370 0.000272760 17 6 0.000067536 0.000032554 -0.000031723 18 6 -0.000159003 0.000041451 -0.000023479 19 1 0.000016206 0.000094433 0.000099823 20 1 0.000015356 -0.000028438 0.000080283 21 1 -0.000029354 0.000067484 -0.000019617 22 1 0.000008349 -0.000032636 -0.000073501 23 1 -0.000046923 -0.000089456 0.000018179 24 8 0.000944495 0.000041583 -0.000080099 25 1 -0.000039722 0.000033798 -0.000050243 26 1 -0.000069974 0.000104837 0.000092905 27 1 -0.000420744 0.000017307 0.000034997 28 1 0.000062715 -0.000043400 -0.000122585 29 8 0.000224197 -0.000087121 0.000077184 30 1 -0.000035990 0.000073050 -0.000265899 31 1 -0.000017140 0.000136925 -0.000041023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944495 RMS 0.000255751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002613703 RMS 0.000431245 Search for a local minimum. Step number 19 out of a maximum of 170 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 16 17 18 19 DE= -1.05D-04 DEPred=-1.17D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.1557D+00 8.9560D-01 Trust test= 8.96D-01 RLast= 2.99D-01 DXMaxT set to 8.96D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00303 0.00320 0.00855 0.01705 Eigenvalues --- 0.01730 0.01958 0.02004 0.02136 0.02152 Eigenvalues --- 0.02198 0.02208 0.02214 0.02224 0.02234 Eigenvalues --- 0.02242 0.02248 0.02259 0.02270 0.02295 Eigenvalues --- 0.02304 0.02382 0.02426 0.02449 0.02788 Eigenvalues --- 0.06990 0.08300 0.10131 0.11867 0.12092 Eigenvalues --- 0.15780 0.15802 0.15978 0.15993 0.16000 Eigenvalues --- 0.16004 0.16008 0.16023 0.16069 0.16128 Eigenvalues --- 0.21491 0.21923 0.22075 0.22443 0.23431 Eigenvalues --- 0.23621 0.24187 0.24502 0.24671 0.24796 Eigenvalues --- 0.24924 0.25756 0.28711 0.31813 0.34394 Eigenvalues --- 0.34617 0.34719 0.34889 0.35498 0.35510 Eigenvalues --- 0.35633 0.35659 0.35693 0.35738 0.35869 Eigenvalues --- 0.36159 0.36464 0.36607 0.38088 0.40200 Eigenvalues --- 0.40926 0.42397 0.42530 0.43080 0.45142 Eigenvalues --- 0.46076 0.46358 0.47340 0.48093 0.48461 Eigenvalues --- 0.48887 0.49645 0.50907 0.51779 0.52932 Eigenvalues --- 0.97002 1.43079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.70006254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59352 0.20719 0.47225 -1.97013 1.69717 Iteration 1 RMS(Cart)= 0.03316155 RMS(Int)= 0.00078315 Iteration 2 RMS(Cart)= 0.00092771 RMS(Int)= 0.00037644 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00037644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68775 0.00013 0.00124 -0.00016 0.00136 2.68912 R2 2.69045 0.00023 0.00115 0.00024 0.00167 2.69212 R3 2.05399 0.00015 0.00205 -0.00014 0.00191 2.05590 R4 2.06868 0.00013 -0.00167 0.00043 -0.00124 2.06744 R5 2.58855 0.00013 -0.00107 0.00025 -0.00094 2.58761 R6 2.62153 -0.00002 -0.00098 0.00017 -0.00100 2.62053 R7 2.58208 -0.00019 -0.00006 -0.00004 -0.00002 2.58207 R8 2.59256 -0.00013 0.00003 0.00014 0.00025 2.59281 R9 2.58017 -0.00006 -0.00146 0.00009 -0.00149 2.57868 R10 2.64146 0.00019 0.00002 -0.00017 -0.00023 2.64123 R11 2.04304 0.00014 0.00004 0.00020 0.00024 2.04328 R12 2.63758 0.00055 0.00021 0.00050 0.00054 2.63813 R13 2.03696 -0.00040 0.00007 -0.00002 0.00005 2.03701 R14 2.67189 0.00046 0.00048 0.00030 0.00069 2.67258 R15 2.77407 0.00022 -0.00038 -0.00059 -0.00097 2.77310 R16 2.04578 0.00001 -0.00016 0.00005 -0.00011 2.04566 R17 2.53644 0.00124 -0.00004 0.00049 0.00045 2.53690 R18 2.05604 0.00008 -0.00018 0.00014 -0.00004 2.05600 R19 2.80206 0.00011 -0.00015 0.00007 -0.00008 2.80198 R20 2.04896 -0.00006 -0.00009 0.00015 0.00006 2.04902 R21 2.83658 0.00012 0.00017 -0.00007 0.00010 2.83668 R22 2.29301 0.00032 -0.00002 0.00024 0.00022 2.29323 R23 2.63312 0.00036 0.00051 0.00002 0.00053 2.63365 R24 2.63268 0.00022 -0.00034 0.00036 0.00002 2.63271 R25 2.61732 -0.00003 -0.00022 0.00007 -0.00014 2.61718 R26 2.04575 0.00000 -0.00021 0.00012 -0.00009 2.04566 R27 2.62768 0.00031 0.00005 0.00029 0.00033 2.62802 R28 2.04599 0.00002 -0.00015 0.00008 -0.00006 2.04593 R29 2.62288 0.00004 -0.00021 0.00018 -0.00004 2.62284 R30 2.04681 0.00000 0.00001 -0.00001 0.00000 2.04681 R31 2.62361 0.00014 0.00030 -0.00008 0.00022 2.62383 R32 2.04563 0.00006 -0.00009 0.00012 0.00003 2.04566 R33 2.04643 0.00002 -0.00023 0.00017 -0.00006 2.04637 A1 1.87299 -0.00018 0.00233 -0.00015 0.00452 1.87751 A2 1.90917 0.00028 0.00028 0.00119 0.00089 1.91006 A3 1.90877 0.00004 0.00079 -0.00068 -0.00044 1.90833 A4 1.91067 -0.00007 -0.00061 -0.00041 -0.00162 1.90906 A5 1.90533 0.00001 0.00060 -0.00054 -0.00048 1.90485 A6 1.95508 -0.00009 -0.00317 0.00056 -0.00258 1.95251 A7 1.83284 0.00006 0.00687 -0.00114 0.00819 1.84103 A8 1.90753 0.00001 0.00138 0.00001 0.00232 1.90985 A9 2.24777 -0.00001 -0.00114 0.00006 -0.00176 2.24601 A10 2.12679 0.00001 0.00003 -0.00013 -0.00018 2.12661 A11 2.12388 0.00003 0.00002 0.00000 -0.00008 2.12381 A12 1.90866 -0.00001 0.00169 -0.00020 0.00238 1.91103 A13 2.24975 -0.00002 -0.00152 0.00012 -0.00211 2.24764 A14 2.04715 0.00013 0.00025 0.00012 0.00054 2.04770 A15 2.11714 -0.00006 -0.00032 0.00001 -0.00040 2.11674 A16 2.11886 -0.00007 0.00007 -0.00013 -0.00014 2.11872 A17 2.12334 -0.00002 -0.00016 0.00006 -0.00017 2.12317 A18 2.08196 0.00008 0.00059 -0.00006 0.00057 2.08252 A19 2.07782 -0.00006 -0.00046 0.00000 -0.00043 2.07739 A20 2.08818 -0.00041 -0.00044 -0.00033 -0.00082 2.08736 A21 2.17696 0.00176 0.00101 0.00107 0.00216 2.17911 A22 2.01755 -0.00135 -0.00053 -0.00072 -0.00118 2.01638 A23 2.05638 0.00026 0.00029 0.00030 0.00075 2.05713 A24 2.11090 -0.00018 -0.00044 -0.00026 -0.00078 2.11011 A25 2.11587 -0.00009 0.00015 -0.00003 0.00004 2.11591 A26 2.33295 0.00261 -0.00043 0.00258 0.00215 2.33510 A27 1.95873 -0.00131 0.00025 -0.00123 -0.00097 1.95776 A28 1.98948 -0.00131 -0.00001 -0.00140 -0.00140 1.98807 A29 2.26301 0.00230 0.00067 0.00252 0.00319 2.26620 A30 2.02572 -0.00120 0.00044 -0.00122 -0.00079 2.02494 A31 1.99285 -0.00110 -0.00115 -0.00117 -0.00232 1.99053 A32 2.03763 -0.00052 0.00011 -0.00078 -0.00067 2.03696 A33 2.15778 0.00123 -0.00043 0.00118 0.00076 2.15854 A34 2.08728 -0.00071 0.00042 -0.00053 -0.00011 2.08717 A35 2.05996 -0.00012 -0.00004 0.00021 0.00017 2.06013 A36 2.13666 0.00020 0.00047 -0.00045 0.00001 2.13668 A37 2.08623 -0.00008 -0.00042 0.00024 -0.00018 2.08605 A38 2.09874 0.00010 0.00052 -0.00015 0.00037 2.09910 A39 2.06816 -0.00011 -0.00047 -0.00011 -0.00059 2.06757 A40 2.11629 0.00001 -0.00005 0.00027 0.00022 2.11651 A41 2.09431 -0.00007 -0.00020 -0.00006 -0.00025 2.09406 A42 2.09489 -0.00003 -0.00037 0.00015 -0.00022 2.09468 A43 2.09398 0.00010 0.00056 -0.00009 0.00047 2.09445 A44 2.09549 0.00001 -0.00023 0.00016 -0.00007 2.09542 A45 2.09413 0.00004 0.00030 -0.00008 0.00023 2.09436 A46 2.09356 -0.00004 -0.00007 -0.00008 -0.00015 2.09341 A47 2.09369 0.00009 0.00045 -0.00008 0.00036 2.09405 A48 2.09647 -0.00006 -0.00016 -0.00012 -0.00028 2.09619 A49 2.09303 -0.00003 -0.00029 0.00021 -0.00008 2.09295 A50 2.09776 -0.00005 -0.00010 -0.00011 -0.00021 2.09755 A51 2.09614 0.00016 0.00081 -0.00039 0.00041 2.09655 A52 2.08896 -0.00011 -0.00068 0.00049 -0.00019 2.08877 A53 1.83536 0.00013 0.00678 -0.00098 0.00825 1.84362 D1 0.33442 -0.00005 -0.07689 0.00618 -0.07066 0.26376 D2 2.40575 -0.00008 -0.07612 0.00626 -0.06951 2.33624 D3 -1.73031 0.00002 -0.07937 0.00728 -0.07241 -1.80273 D4 -0.33344 0.00005 0.07669 -0.00589 0.07078 -0.26266 D5 -2.40379 -0.00015 0.07535 -0.00700 0.06801 -2.33578 D6 1.73353 0.00000 0.07929 -0.00708 0.07255 1.80608 D7 -0.20943 -0.00002 0.04798 -0.00414 0.04354 -0.16589 D8 2.98247 -0.00003 0.03705 -0.00275 0.03408 3.01655 D9 -3.09728 0.00009 -0.00697 0.00231 -0.00454 -3.10181 D10 0.00269 0.00003 -0.00056 0.00059 0.00003 0.00271 D11 -0.00185 0.00010 0.00305 0.00103 0.00409 0.00224 D12 3.09811 0.00004 0.00945 -0.00069 0.00865 3.10676 D13 3.11526 0.00000 0.00917 -0.00278 0.00635 3.12161 D14 -0.03539 -0.00002 0.00851 -0.00223 0.00623 -0.02916 D15 0.02957 -0.00002 -0.00297 -0.00124 -0.00419 0.02538 D16 -3.12108 -0.00003 -0.00364 -0.00069 -0.00432 -3.12540 D17 -0.01628 -0.00008 -0.00047 -0.00031 -0.00080 -0.01708 D18 3.11673 -0.00008 -0.00024 -0.00041 -0.00067 3.11606 D19 -3.10740 -0.00001 -0.00827 0.00178 -0.00645 -3.11384 D20 0.02561 -0.00001 -0.00805 0.00168 -0.00632 0.01929 D21 0.20520 -0.00003 -0.04710 0.00321 -0.04358 0.16162 D22 -2.98192 -0.00010 -0.04008 0.00132 -0.03852 -3.02043 D23 0.00599 -0.00002 -0.00203 -0.00013 -0.00214 0.00385 D24 3.13449 -0.00003 -0.00388 -0.00035 -0.00423 3.13026 D25 -3.12701 -0.00002 -0.00225 -0.00003 -0.00226 -3.12927 D26 0.00149 -0.00003 -0.00410 -0.00025 -0.00435 -0.00286 D27 0.02176 0.00009 0.00202 -0.00012 0.00190 0.02366 D28 3.12814 0.00004 0.00733 0.00069 0.00801 3.13615 D29 -3.10678 0.00010 0.00386 0.00011 0.00398 -3.10280 D30 -0.00039 0.00005 0.00918 0.00091 0.01008 0.00969 D31 -0.03890 -0.00007 0.00049 0.00078 0.00126 -0.03765 D32 3.11177 -0.00005 0.00117 0.00024 0.00139 3.11316 D33 3.13478 -0.00009 -0.00436 0.00002 -0.00436 3.13042 D34 0.00227 -0.00007 -0.00368 -0.00053 -0.00423 -0.00196 D35 0.50546 0.00026 -0.01168 -0.01481 -0.02649 0.47898 D36 -2.71042 -0.00003 -0.01494 -0.01570 -0.03064 -2.74106 D37 -2.67006 0.00023 -0.00656 -0.01404 -0.02060 -2.69066 D38 0.39724 -0.00006 -0.00982 -0.01493 -0.02475 0.37249 D39 -0.00654 -0.00018 -0.00478 -0.00328 -0.00806 -0.01460 D40 3.06993 -0.00034 -0.00574 -0.00070 -0.00644 3.06349 D41 -3.07285 0.00011 -0.00149 -0.00239 -0.00388 -3.07673 D42 0.00361 -0.00004 -0.00245 0.00019 -0.00226 0.00136 D43 2.55815 -0.00034 -0.02564 0.00743 -0.01821 2.53994 D44 -0.61768 -0.00038 -0.02178 0.00311 -0.01868 -0.63636 D45 -0.51932 -0.00018 -0.02474 0.00490 -0.01985 -0.53916 D46 2.58804 -0.00022 -0.02088 0.00057 -0.02031 2.56773 D47 2.79911 -0.00003 0.00977 -0.00493 0.00484 2.80396 D48 -0.37035 -0.00004 0.00991 -0.00490 0.00501 -0.36534 D49 -0.30970 -0.00004 0.00609 -0.00082 0.00527 -0.30443 D50 2.80402 -0.00005 0.00623 -0.00079 0.00543 2.80946 D51 3.12899 0.00001 -0.00057 0.00038 -0.00019 3.12880 D52 -0.01207 -0.00003 -0.00122 0.00020 -0.00102 -0.01309 D53 0.01443 0.00002 -0.00072 0.00037 -0.00035 0.01408 D54 -3.12663 -0.00003 -0.00136 0.00018 -0.00118 -3.12781 D55 -3.11484 -0.00001 -0.00025 -0.00012 -0.00037 -3.11520 D56 -0.00065 -0.00001 0.00073 -0.00041 0.00032 -0.00033 D57 -0.00152 -0.00002 -0.00010 -0.00009 -0.00019 -0.00171 D58 3.11267 -0.00002 0.00087 -0.00038 0.00049 3.11316 D59 -0.01403 -0.00002 0.00101 -0.00053 0.00048 -0.01356 D60 3.12925 -0.00001 0.00074 -0.00016 0.00058 3.12983 D61 3.12701 0.00003 0.00167 -0.00034 0.00133 3.12834 D62 -0.01289 0.00004 0.00140 0.00003 0.00143 -0.01146 D63 0.00068 0.00001 -0.00048 0.00043 -0.00005 0.00062 D64 -3.13838 0.00003 -0.00023 0.00047 0.00024 -3.13814 D65 3.14058 0.00000 -0.00021 0.00005 -0.00016 3.14042 D66 0.00152 0.00002 0.00004 0.00009 0.00014 0.00165 D67 0.01220 -0.00001 -0.00034 -0.00015 -0.00049 0.01171 D68 -3.12730 -0.00003 -0.00087 -0.00055 -0.00142 -3.12873 D69 -3.13192 -0.00003 -0.00059 -0.00019 -0.00079 -3.13271 D70 0.01176 -0.00004 -0.00112 -0.00059 -0.00171 0.01004 D71 -0.01175 0.00002 0.00063 -0.00001 0.00062 -0.01114 D72 -3.12606 0.00001 -0.00036 0.00029 -0.00007 -3.12613 D73 3.12775 0.00003 0.00116 0.00038 0.00154 3.12930 D74 0.01345 0.00002 0.00017 0.00068 0.00085 0.01430 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.181644 0.001800 NO RMS Displacement 0.033183 0.001200 NO Predicted change in Energy=-5.015626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294364 1.050443 0.354453 2 8 0 0.220756 0.588516 1.698399 3 6 0 1.483286 0.156978 2.006278 4 6 0 2.256861 0.135737 0.855566 5 6 0 3.556908 -0.302701 0.869141 6 6 0 4.083649 -0.710524 2.097851 7 6 0 3.322224 -0.680247 3.267568 8 6 0 1.974677 -0.254452 3.213020 9 1 0 1.352582 -0.245408 4.098888 10 6 0 3.800730 -1.097038 4.590733 11 6 0 5.010740 -1.137390 5.170788 12 6 0 6.338610 -0.766333 4.625254 13 6 0 7.318497 -0.161296 5.588097 14 6 0 8.669355 -0.179080 5.245788 15 6 0 9.611639 0.379870 6.092999 16 6 0 9.209234 0.976232 7.283139 17 6 0 7.864031 1.011161 7.623150 18 6 0 6.920463 0.437957 6.781152 19 1 0 5.870862 0.480650 7.044156 20 1 0 7.548821 1.485711 8.543629 21 1 0 9.945615 1.416288 7.944394 22 1 0 10.661086 0.354092 5.828146 23 1 0 8.958129 -0.637714 4.308712 24 8 0 6.670567 -0.958206 3.473894 25 1 0 5.028818 -1.435150 6.213241 26 1 0 2.983976 -1.371844 5.254898 27 1 0 5.098556 -1.070828 2.143615 28 1 0 4.146811 -0.338473 -0.036317 29 8 0 1.507298 0.554975 -0.204844 30 1 0 -0.549612 0.659141 -0.209627 31 1 0 0.316884 2.144234 0.348009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423020 0.000000 3 C 2.222688 1.369305 0.000000 4 C 2.222430 2.249689 1.386725 0.000000 5 C 3.569327 3.551317 2.409211 1.372055 0.000000 6 C 4.527596 4.094998 2.742778 2.365710 1.397678 7 C 4.544168 3.700157 2.381910 2.760178 2.439277 8 C 3.563371 2.465951 1.366370 2.406131 2.828348 9 H 4.101200 2.781871 2.134950 3.388528 3.910704 10 C 5.903587 4.901316 3.690868 4.225486 3.813223 11 C 7.087165 6.162807 4.912479 5.275021 4.616763 12 C 7.620586 6.915941 5.593363 5.628939 4.696936 13 C 8.842951 8.128339 6.854226 6.935794 6.036397 14 C 9.776368 9.195216 7.889674 7.777740 6.731080 15 C 10.963220 10.370378 9.100610 9.032335 8.025856 16 C 11.291019 10.589258 9.391843 9.505557 8.644295 17 C 10.494540 9.679926 8.543582 8.832153 8.117523 18 C 9.251097 8.410893 7.241634 7.546727 6.842072 19 H 8.727779 7.778975 6.688483 7.174860 6.640695 20 H 10.948937 10.067903 9.016275 9.430461 8.833547 21 H 12.283635 11.587517 10.414322 10.536044 9.686573 22 H 11.743728 11.229882 9.943719 9.767560 8.688639 23 H 9.671963 9.201036 7.861681 7.578222 6.412182 24 O 7.377096 6.866207 5.505036 5.247205 4.112092 25 H 7.932126 6.899021 5.727496 6.233467 5.657594 26 H 6.092277 4.911932 3.891388 4.706975 4.550405 27 H 5.548076 5.171516 3.820543 3.345161 2.142658 28 H 4.113775 4.391180 3.392939 2.142952 1.081258 29 O 1.424610 2.297532 2.246784 1.364578 2.467783 30 H 1.087933 2.058888 3.048783 3.047109 4.353434 31 H 1.094041 2.062293 2.838932 2.838165 4.093510 6 7 8 9 10 6 C 0.000000 7 C 1.396038 0.000000 8 C 2.428861 1.414270 0.000000 9 H 3.417485 2.181667 1.082518 0.000000 10 C 2.538483 1.467462 2.437726 2.638297 0.000000 11 C 3.238001 2.585017 3.718886 3.914936 1.342467 12 C 3.387585 3.308973 4.615229 5.040725 2.559570 13 C 4.790377 4.650200 5.848596 6.149550 3.774260 14 C 5.587543 5.723314 6.996895 7.406413 4.997525 15 C 6.907159 6.975933 8.186564 8.519359 6.180998 16 C 7.483581 7.316120 8.391619 8.564978 6.387442 17 C 6.912628 6.516131 7.465622 7.509885 5.490945 18 C 5.594625 5.151987 6.137735 6.217944 4.109365 19 H 5.392491 4.701686 5.513459 5.442116 3.576847 20 H 7.640610 7.098755 7.906620 7.819584 6.028613 21 H 8.547985 8.374811 9.418764 9.559779 7.437975 22 H 7.636176 7.841256 9.091914 9.486727 7.120495 23 H 5.352921 5.731423 7.079268 7.618549 5.185488 24 O 2.940576 3.366189 4.755492 5.401821 3.082624 25 H 4.284257 3.487023 4.441075 4.404622 2.062779 26 H 3.407868 2.131243 2.537028 2.294921 1.087989 27 H 1.077938 2.138031 3.401281 4.305430 2.770095 28 H 2.167276 3.422340 3.909401 4.991623 4.701572 29 O 3.679874 4.108208 3.543362 4.380258 5.566554 30 H 5.354208 5.373636 4.349851 4.795816 6.712159 31 H 5.039852 5.053077 4.087819 4.566416 6.375243 11 12 13 14 15 11 C 0.000000 12 C 1.482744 0.000000 13 C 2.540207 1.501105 0.000000 14 C 3.782783 2.482398 1.393667 0.000000 15 C 4.931615 3.765737 2.409624 1.384952 0.000000 16 C 5.153327 4.282682 2.782449 2.403542 1.390686 17 C 4.332623 3.804442 2.411163 2.777962 2.407077 18 C 2.953309 2.537078 1.393168 2.407634 2.778373 19 H 2.620567 2.761312 2.151244 3.391302 3.861122 20 H 4.969766 4.678673 3.391291 3.860425 3.388759 21 H 6.210246 5.365726 3.865573 3.384748 2.147874 22 H 5.880735 4.624510 3.390597 2.142523 1.082659 23 H 4.071208 2.641708 2.133587 1.082519 2.155513 24 O 2.380458 1.213523 2.350475 2.782409 4.159335 25 H 1.084295 2.164388 2.693722 3.970791 4.930619 26 H 2.042013 3.466507 4.512707 5.809157 6.906290 27 H 3.029178 2.790875 4.197599 4.813449 6.170096 28 H 5.338406 5.168877 6.459490 6.955533 8.243111 29 O 6.635934 6.958252 8.236579 9.030132 10.265176 30 H 7.943167 8.535552 9.807847 10.744930 11.960439 31 H 7.487359 7.938981 9.044146 9.957399 11.068440 16 17 18 19 20 16 C 0.000000 17 C 1.387948 0.000000 18 C 2.404206 1.388469 0.000000 19 H 3.383407 2.142288 1.082892 0.000000 20 H 2.146014 1.082514 2.144516 2.464572 0.000000 21 H 1.083127 2.144835 3.385529 4.276617 2.471543 22 H 2.147542 3.387815 3.861025 4.943778 4.282593 23 H 3.393389 3.860225 3.379662 4.273711 4.942632 24 O 4.969630 4.745428 3.598566 3.931488 5.696163 25 H 4.943210 4.001339 2.722016 2.251609 4.506945 26 H 6.955650 5.924717 4.593557 3.868758 6.310245 27 H 6.892230 6.481345 5.206009 5.197965 7.314360 28 H 8.996166 8.620132 7.400937 7.333240 9.408336 29 O 10.750217 10.094239 8.838563 8.461337 10.672491 30 H 12.307606 11.500683 10.233374 9.688742 11.953549 31 H 11.337290 10.543765 9.375712 8.857346 10.950012 21 22 23 24 25 21 H 0.000000 22 H 2.473594 0.000000 23 H 4.290948 2.488457 0.000000 24 O 6.029057 4.815482 2.456130 0.000000 25 H 5.941589 5.922172 4.438763 3.229061 0.000000 26 H 7.966900 7.889581 6.093006 4.115097 2.259161 27 H 7.957937 6.822602 4.446520 2.062412 4.086496 28 H 10.019833 8.792459 6.489807 4.367493 6.406060 29 O 11.762531 10.964905 8.792587 6.517835 7.586404 30 H 13.312067 12.736856 10.606336 8.265296 8.761174 31 H 12.286067 11.842256 9.904420 7.730820 8.331582 26 27 28 29 30 26 H 0.000000 27 H 3.773876 0.000000 28 H 5.515160 2.488828 0.000000 29 O 5.975114 4.588641 2.791716 0.000000 30 H 6.817050 6.358643 4.804338 2.059552 0.000000 31 H 6.599526 6.035330 4.580380 2.061183 1.807560 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.514589 -0.164057 1.032758 2 8 0 -4.752522 -1.211400 0.443425 3 6 0 -3.560457 -0.639891 0.086560 4 6 0 -3.646358 0.736311 0.233855 5 6 0 -2.603502 1.563269 -0.099504 6 6 0 -1.435402 0.962262 -0.576829 7 6 0 -1.328355 -0.422694 -0.715961 8 6 0 -2.433753 -1.244463 -0.395103 9 1 0 -2.388660 -2.319053 -0.517857 10 6 0 -0.141023 -1.126152 -1.214796 11 6 0 1.172439 -0.848604 -1.212895 12 6 0 1.892107 0.337031 -0.688607 13 6 0 3.251675 0.095278 -0.100009 14 6 0 4.115689 1.182053 0.021269 15 6 0 5.375365 1.014388 0.571903 16 6 0 5.776174 -0.239215 1.021170 17 6 0 4.915142 -1.322861 0.917570 18 6 0 3.657709 -1.158340 0.352203 19 1 0 2.984392 -2.003938 0.286906 20 1 0 5.221891 -2.296450 1.277938 21 1 0 6.760068 -0.369986 1.454779 22 1 0 6.047326 1.859286 0.654147 23 1 0 3.777760 2.150836 -0.323854 24 8 0 1.456401 1.468202 -0.745610 25 1 0 1.822825 -1.623041 -1.603974 26 1 0 -0.383482 -2.108755 -1.614077 27 1 0 -0.599770 1.582324 -0.858237 28 1 0 -2.685892 2.637146 -0.004008 29 8 0 -4.888997 1.068869 0.689188 30 1 0 -6.525074 -0.180729 0.629967 31 1 0 -5.507599 -0.278902 2.120732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288854 0.1406283 0.1349528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.1455189998 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.02D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001462 0.000438 0.000738 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466446934 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054998 0.000706241 0.000187158 2 8 0.000152165 -0.000659486 -0.000208298 3 6 0.000015022 0.000156549 0.000170115 4 6 0.000114561 0.000312055 -0.000074751 5 6 -0.000259703 0.000058251 -0.000015000 6 6 0.000094545 0.000031079 -0.000382516 7 6 0.000270138 -0.000274610 0.000273342 8 6 -0.000253287 0.000131017 -0.000017992 9 1 -0.000021886 -0.000004461 -0.000010939 10 6 -0.000250809 0.000071921 -0.000371628 11 6 0.000376555 0.000147531 0.000150954 12 6 -0.000328924 -0.000262267 0.000330293 13 6 -0.000128071 0.000013807 -0.000013944 14 6 0.000218117 0.000069780 0.000014986 15 6 0.000056544 -0.000115097 -0.000155582 16 6 -0.000048921 0.000040730 0.000133256 17 6 0.000043074 0.000025404 -0.000018336 18 6 -0.000054482 0.000015233 -0.000026100 19 1 -0.000028416 0.000046468 0.000055639 20 1 0.000000656 -0.000003620 0.000061628 21 1 0.000004505 0.000033756 -0.000005717 22 1 0.000033386 -0.000020521 -0.000039057 23 1 -0.000020479 -0.000034088 -0.000047521 24 8 0.000499620 0.000003429 -0.000099818 25 1 -0.000038527 0.000015316 0.000009404 26 1 -0.000042267 0.000018633 0.000048121 27 1 -0.000240060 -0.000004898 0.000006106 28 1 0.000015390 -0.000020783 -0.000055657 29 8 -0.000085164 -0.000717173 0.000228027 30 1 -0.000042168 0.000087608 -0.000033356 31 1 -0.000106112 0.000132195 -0.000092818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717173 RMS 0.000194680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001466087 RMS 0.000246710 Search for a local minimum. Step number 20 out of a maximum of 170 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 12 11 13 14 15 16 17 18 19 20 DE= 1.77D-05 DEPred=-5.02D-06 R=-3.53D+00 Trust test=-3.53D+00 RLast= 2.04D-01 DXMaxT set to 4.48D-01 ITU= -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00320 0.00340 0.00777 0.01592 Eigenvalues --- 0.01786 0.01865 0.01955 0.02114 0.02146 Eigenvalues --- 0.02172 0.02203 0.02212 0.02223 0.02227 Eigenvalues --- 0.02234 0.02251 0.02254 0.02267 0.02292 Eigenvalues --- 0.02329 0.02370 0.02410 0.02473 0.02710 Eigenvalues --- 0.05026 0.08630 0.10098 0.11907 0.12007 Eigenvalues --- 0.15702 0.15839 0.15985 0.15991 0.16000 Eigenvalues --- 0.16002 0.16007 0.16026 0.16075 0.16197 Eigenvalues --- 0.21371 0.21940 0.22076 0.22445 0.23414 Eigenvalues --- 0.23663 0.24020 0.24528 0.24712 0.24838 Eigenvalues --- 0.24892 0.26222 0.28834 0.31790 0.34325 Eigenvalues --- 0.34621 0.34725 0.34941 0.35504 0.35512 Eigenvalues --- 0.35576 0.35653 0.35694 0.35712 0.35867 Eigenvalues --- 0.36013 0.36446 0.36675 0.39118 0.40108 Eigenvalues --- 0.41054 0.42249 0.42496 0.43102 0.45351 Eigenvalues --- 0.45689 0.46087 0.47333 0.48079 0.48658 Eigenvalues --- 0.48971 0.49927 0.50911 0.51901 0.53287 Eigenvalues --- 0.97180 1.21907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.43368859D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72161 0.69430 -3.51549 3.59741 -2.49783 Iteration 1 RMS(Cart)= 0.09012343 RMS(Int)= 0.02081967 Iteration 2 RMS(Cart)= 0.03188914 RMS(Int)= 0.00333813 Iteration 3 RMS(Cart)= 0.00135217 RMS(Int)= 0.00310029 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00310029 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00310029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68912 0.00004 -0.00355 -0.00082 -0.00656 2.68256 R2 2.69212 0.00014 -0.00471 0.00084 -0.00606 2.68606 R3 2.05590 0.00002 -0.00683 0.00001 -0.00682 2.04907 R4 2.06744 0.00013 0.00598 0.00038 0.00636 2.07380 R5 2.58761 -0.00012 0.00519 -0.00037 0.00571 2.59332 R6 2.62053 -0.00014 0.00240 0.00045 0.00423 2.62476 R7 2.58207 -0.00017 0.00097 -0.00032 -0.00006 2.58200 R8 2.59281 -0.00010 0.00054 -0.00029 -0.00046 2.59235 R9 2.57868 -0.00015 0.00654 -0.00065 0.00677 2.58545 R10 2.64123 0.00016 -0.00019 -0.00003 0.00049 2.64172 R11 2.04328 0.00006 -0.00011 0.00029 0.00018 2.04346 R12 2.63813 0.00028 0.00025 0.00056 0.00217 2.64030 R13 2.03701 -0.00022 0.00050 -0.00006 0.00044 2.03745 R14 2.67258 0.00026 -0.00327 0.00086 -0.00172 2.67086 R15 2.77310 0.00013 0.00202 -0.00065 0.00137 2.77447 R16 2.04566 0.00000 0.00024 -0.00001 0.00023 2.04589 R17 2.53690 0.00066 -0.00268 0.00097 -0.00172 2.53518 R18 2.05600 0.00005 0.00027 0.00000 0.00027 2.05627 R19 2.80198 0.00003 0.00421 -0.00131 0.00290 2.80488 R20 2.04902 0.00000 0.00028 0.00020 0.00048 2.04950 R21 2.83668 0.00008 -0.00069 0.00012 -0.00057 2.83611 R22 2.29323 0.00023 -0.00112 0.00050 -0.00062 2.29261 R23 2.63365 0.00019 -0.00146 0.00034 -0.00112 2.63253 R24 2.63271 0.00012 0.00129 -0.00027 0.00103 2.63373 R25 2.61718 -0.00003 0.00099 -0.00023 0.00077 2.61795 R26 2.04566 0.00004 -0.00009 0.00011 0.00002 2.04568 R27 2.62802 0.00020 -0.00119 0.00065 -0.00053 2.62748 R28 2.04593 0.00004 -0.00004 0.00001 -0.00002 2.04591 R29 2.62284 0.00003 0.00090 -0.00023 0.00068 2.62352 R30 2.04681 0.00002 -0.00020 0.00024 0.00004 2.04685 R31 2.62383 0.00007 -0.00131 0.00040 -0.00091 2.62292 R32 2.04566 0.00006 -0.00008 0.00010 0.00001 2.04567 R33 2.04637 0.00005 -0.00027 0.00037 0.00010 2.04647 A1 1.87751 -0.00036 -0.01105 0.00002 -0.03021 1.84730 A2 1.91006 0.00000 0.00267 0.00019 0.00837 1.91844 A3 1.90833 0.00027 -0.00213 -0.00110 0.00036 1.90869 A4 1.90906 -0.00002 0.00326 0.00051 0.00928 1.91834 A5 1.90485 0.00023 -0.00318 0.00036 0.00078 1.90563 A6 1.95251 -0.00012 0.00962 0.00003 0.00938 1.96188 A7 1.84103 0.00018 -0.02608 -0.00189 -0.04772 1.79331 A8 1.90985 -0.00004 -0.00613 0.00020 -0.01335 1.89650 A9 2.24601 -0.00003 0.00475 -0.00028 0.01043 2.25644 A10 2.12661 0.00006 0.00033 0.00003 0.00126 2.12786 A11 2.12381 0.00001 -0.00029 0.00012 0.00079 2.12460 A12 1.91103 -0.00005 -0.00642 -0.00023 -0.01402 1.89702 A13 2.24764 0.00004 0.00588 -0.00003 0.01188 2.25952 A14 2.04770 0.00007 -0.00091 -0.00004 -0.00246 2.04524 A15 2.11674 -0.00004 0.00099 0.00003 0.00178 2.11852 A16 2.11872 -0.00003 -0.00008 0.00000 0.00068 2.11939 A17 2.12317 -0.00003 0.00006 0.00025 0.00085 2.12403 A18 2.08252 0.00004 -0.00121 0.00084 -0.00063 2.08189 A19 2.07739 -0.00002 0.00120 -0.00113 -0.00019 2.07720 A20 2.08736 -0.00025 0.00201 -0.00045 0.00219 2.08955 A21 2.17911 0.00105 -0.00604 0.00208 -0.00419 2.17492 A22 2.01638 -0.00080 0.00363 -0.00147 0.00191 2.01829 A23 2.05713 0.00014 -0.00141 0.00010 -0.00282 2.05430 A24 2.11011 -0.00009 0.00129 -0.00015 0.00191 2.11202 A25 2.11591 -0.00005 0.00012 0.00005 0.00092 2.11683 A26 2.33510 0.00147 -0.00835 0.00327 -0.00508 2.33002 A27 1.95776 -0.00073 0.00365 -0.00141 0.00224 1.96000 A28 1.98807 -0.00074 0.00501 -0.00214 0.00287 1.99094 A29 2.26620 0.00122 -0.00254 0.00213 -0.00042 2.26577 A30 2.02494 -0.00065 0.00320 -0.00092 0.00227 2.02721 A31 1.99053 -0.00057 -0.00106 -0.00113 -0.00220 1.98833 A32 2.03696 -0.00028 -0.00020 -0.00194 -0.00216 2.03481 A33 2.15854 0.00064 -0.00127 0.00161 0.00033 2.15887 A34 2.08717 -0.00036 0.00138 0.00017 0.00154 2.08871 A35 2.06013 -0.00005 0.00158 0.00033 0.00191 2.06204 A36 2.13668 0.00006 -0.00195 -0.00063 -0.00258 2.13410 A37 2.08605 -0.00002 0.00032 0.00034 0.00066 2.08671 A38 2.09910 0.00003 -0.00085 0.00002 -0.00083 2.09828 A39 2.06757 -0.00005 0.00184 -0.00080 0.00104 2.06861 A40 2.11651 0.00002 -0.00099 0.00078 -0.00021 2.11630 A41 2.09406 -0.00003 0.00063 -0.00031 0.00032 2.09438 A42 2.09468 -0.00001 0.00000 0.00041 0.00041 2.09509 A43 2.09445 0.00004 -0.00063 -0.00011 -0.00073 2.09371 A44 2.09542 0.00002 0.00017 0.00018 0.00035 2.09576 A45 2.09436 0.00001 -0.00038 -0.00007 -0.00045 2.09390 A46 2.09341 -0.00003 0.00022 -0.00011 0.00011 2.09352 A47 2.09405 0.00002 -0.00068 0.00009 -0.00059 2.09346 A48 2.09619 -0.00002 -0.00002 -0.00018 -0.00020 2.09599 A49 2.09295 -0.00001 0.00069 0.00009 0.00078 2.09373 A50 2.09755 -0.00002 0.00041 -0.00033 0.00008 2.09763 A51 2.09655 0.00007 -0.00195 -0.00034 -0.00230 2.09425 A52 2.08877 -0.00005 0.00159 0.00063 0.00222 2.09099 A53 1.84362 0.00017 -0.02582 -0.00202 -0.04759 1.79603 D1 0.26376 0.00027 0.28877 0.01203 0.29889 0.56265 D2 2.33624 0.00004 0.28780 0.01275 0.29716 2.63340 D3 -1.80273 0.00005 0.30009 0.01219 0.31460 -1.48813 D4 -0.26266 -0.00028 -0.28871 -0.01253 -0.29935 -0.56201 D5 -2.33578 -0.00006 -0.28737 -0.01305 -0.29704 -2.63282 D6 1.80608 -0.00004 -0.29931 -0.01364 -0.31525 1.49083 D7 -0.16589 -0.00020 -0.17966 -0.00698 -0.18267 -0.34856 D8 3.01655 -0.00015 -0.14645 -0.00574 -0.14928 2.86727 D9 -3.10181 0.00007 0.02450 0.00277 0.02585 -3.07596 D10 0.00271 -0.00001 0.00100 -0.00077 0.00020 0.00291 D11 0.00224 0.00002 -0.00590 0.00161 -0.00430 -0.00206 D12 3.10676 -0.00006 -0.02940 -0.00193 -0.02995 3.07681 D13 3.12161 -0.00002 -0.02765 -0.00255 -0.02963 3.09198 D14 -0.02916 -0.00004 -0.02720 -0.00253 -0.02914 -0.05831 D15 0.02538 0.00003 0.00931 -0.00117 0.00790 0.03327 D16 -3.12540 0.00001 0.00976 -0.00115 0.00838 -3.11702 D17 -0.01708 -0.00005 -0.00097 -0.00222 -0.00294 -0.02002 D18 3.11606 -0.00005 -0.00092 -0.00225 -0.00292 3.11313 D19 -3.11384 0.00005 0.02772 0.00206 0.02921 -3.08463 D20 0.01929 0.00004 0.02777 0.00204 0.02923 0.04852 D21 0.16162 0.00021 0.17811 0.00808 0.18220 0.34382 D22 -3.02043 0.00012 0.15229 0.00421 0.15355 -2.86688 D23 0.00385 0.00003 0.00403 0.00256 0.00633 0.01018 D24 3.13026 -0.00002 0.00945 -0.00044 0.00892 3.13918 D25 -3.12927 0.00003 0.00398 0.00258 0.00630 -3.12297 D26 -0.00286 -0.00001 0.00939 -0.00041 0.00890 0.00604 D27 0.02366 0.00001 -0.00042 -0.00224 -0.00263 0.02103 D28 3.13615 0.00000 -0.01142 0.00480 -0.00645 3.12969 D29 -3.10280 0.00006 -0.00579 0.00073 -0.00521 -3.10801 D30 0.00969 0.00005 -0.01679 0.00777 -0.00904 0.00065 D31 -0.03765 -0.00005 -0.00617 0.00148 -0.00445 -0.04209 D32 3.11316 -0.00003 -0.00662 0.00146 -0.00494 3.10822 D33 3.13042 -0.00006 0.00397 -0.00498 -0.00085 3.12956 D34 -0.00196 -0.00004 0.00351 -0.00500 -0.00134 -0.00331 D35 0.47898 0.00019 0.04650 -0.01495 0.03148 0.51046 D36 -2.74106 0.00004 0.05239 -0.02010 0.03222 -2.70884 D37 -2.69066 0.00018 0.03590 -0.00816 0.02780 -2.66286 D38 0.37249 0.00003 0.04179 -0.01331 0.02854 0.40103 D39 -0.01460 -0.00007 0.01921 -0.00823 0.01098 -0.00361 D40 3.06349 -0.00015 0.01076 -0.00685 0.00390 3.06739 D41 -3.07673 0.00008 0.01331 -0.00305 0.01027 -3.06646 D42 0.00136 0.00000 0.00486 -0.00167 0.00319 0.00454 D43 2.53994 -0.00015 -0.03215 0.00902 -0.02312 2.51681 D44 -0.63636 -0.00018 -0.03552 0.00380 -0.03172 -0.66807 D45 -0.53916 -0.00006 -0.02396 0.00766 -0.01630 -0.55547 D46 2.56773 -0.00009 -0.02733 0.00244 -0.02490 2.54283 D47 2.80396 -0.00001 -0.00017 -0.00673 -0.00689 2.79706 D48 -0.36534 -0.00002 -0.00232 -0.00491 -0.00722 -0.37256 D49 -0.30443 0.00000 0.00312 -0.00177 0.00136 -0.30307 D50 2.80946 -0.00001 0.00098 0.00006 0.00103 2.81049 D51 3.12880 0.00000 -0.00090 0.00072 -0.00018 3.12862 D52 -0.01309 0.00000 -0.00331 0.00250 -0.00081 -0.01391 D53 0.01408 0.00001 0.00122 -0.00103 0.00019 0.01427 D54 -3.12781 0.00000 -0.00119 0.00075 -0.00044 -3.12825 D55 -3.11520 0.00000 0.00080 -0.00004 0.00076 -3.11444 D56 -0.00033 0.00000 0.00260 -0.00177 0.00083 0.00050 D57 -0.00171 -0.00001 -0.00136 0.00181 0.00045 -0.00126 D58 3.11316 -0.00001 0.00043 0.00008 0.00052 3.11368 D59 -0.01356 -0.00001 -0.00055 -0.00035 -0.00090 -0.01446 D60 3.12983 0.00000 -0.00121 0.00134 0.00014 3.12997 D61 3.12834 0.00000 0.00193 -0.00217 -0.00025 3.12809 D62 -0.01146 0.00001 0.00127 -0.00048 0.00079 -0.01066 D63 0.00062 0.00000 0.00001 0.00096 0.00097 0.00159 D64 -3.13814 0.00001 -0.00067 0.00156 0.00089 -3.13725 D65 3.14042 0.00000 0.00066 -0.00073 -0.00007 3.14035 D66 0.00165 0.00001 -0.00002 -0.00013 -0.00015 0.00150 D67 0.01171 -0.00001 -0.00014 -0.00018 -0.00032 0.01139 D68 -3.12873 -0.00001 0.00175 -0.00126 0.00049 -3.12823 D69 -3.13271 -0.00001 0.00054 -0.00078 -0.00024 -3.13295 D70 0.01004 -0.00002 0.00243 -0.00186 0.00057 0.01061 D71 -0.01114 0.00001 0.00082 -0.00121 -0.00039 -0.01153 D72 -3.12613 0.00000 -0.00091 0.00053 -0.00038 -3.12651 D73 3.12930 0.00002 -0.00107 -0.00013 -0.00120 3.12810 D74 0.01430 0.00001 -0.00280 0.00160 -0.00120 0.01311 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.819865 0.001800 NO RMS Displacement 0.117063 0.001200 NO Predicted change in Energy=-5.823026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407996 1.168034 0.438049 2 8 0 0.215935 0.534253 1.693660 3 6 0 1.481163 0.112026 2.016459 4 6 0 2.243474 0.064882 0.856339 5 6 0 3.535196 -0.396970 0.860109 6 6 0 4.066405 -0.798135 2.089381 7 6 0 3.315048 -0.745345 3.266156 8 6 0 1.974277 -0.300402 3.222120 9 1 0 1.359669 -0.278369 4.113119 10 6 0 3.802785 -1.162940 4.586499 11 6 0 5.017072 -1.190250 5.156185 12 6 0 6.335085 -0.788423 4.604408 13 6 0 7.298661 -0.151828 5.562886 14 6 0 8.650488 -0.142333 5.226538 15 6 0 9.575452 0.447504 6.072557 16 6 0 9.153599 1.047808 7.253616 17 6 0 7.806083 1.055385 7.587584 18 6 0 6.880738 0.451058 6.747919 19 1 0 5.828597 0.470516 7.003628 20 1 0 7.475953 1.533524 8.500957 21 1 0 9.876698 1.512379 7.912791 22 1 0 10.626623 0.443706 5.813424 23 1 0 8.954929 -0.604472 4.296155 24 8 0 6.673002 -0.987283 3.456317 25 1 0 5.050233 -1.494961 6.196518 26 1 0 2.992880 -1.450632 5.253818 27 1 0 5.077965 -1.168901 2.130983 28 1 0 4.114914 -0.455609 -0.050832 29 8 0 1.464226 0.459593 -0.196676 30 1 0 -0.496165 1.092994 -0.155768 31 1 0 0.717440 2.208491 0.599271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419551 0.000000 3 C 2.181334 1.372325 0.000000 4 C 2.181947 2.243286 1.388964 0.000000 5 C 3.522322 3.546756 2.411488 1.371812 0.000000 6 C 4.469527 4.093650 2.741749 2.363952 1.397936 7 C 4.484436 3.703326 2.379068 2.758978 2.441085 8 C 3.515763 2.474794 1.366337 2.408904 2.832824 9 H 4.062500 2.796832 2.136154 3.391984 3.915235 10 C 5.845312 4.910649 3.690606 4.225292 3.813698 11 C 7.004705 6.165542 4.904738 5.268480 4.613190 12 C 7.504443 6.904052 5.573944 5.614039 4.691736 13 C 8.688341 8.099792 6.818361 6.910388 6.028256 14 C 9.622129 9.169552 7.859296 7.758312 6.730286 15 C 10.784670 10.333578 9.059912 9.006289 8.022933 16 C 11.088372 10.538439 9.336476 9.467900 8.633121 17 C 10.288840 9.623942 8.481272 8.788252 8.099921 18 C 9.067795 8.364930 7.187285 7.507600 6.824815 19 H 8.542616 7.726694 6.625749 7.127889 6.614759 20 H 10.728471 10.002285 8.944657 9.379549 8.811296 21 H 12.068416 11.531031 10.354358 10.495469 9.674739 22 H 11.568909 11.196566 9.907896 9.746455 8.690823 23 H 9.543418 9.189107 7.846500 7.571261 6.420511 24 O 7.280497 6.864091 5.498806 5.242867 4.115166 25 H 7.861417 6.911142 5.726567 6.231254 5.654926 26 H 6.060583 4.932132 3.899703 4.711286 4.550713 27 H 5.489617 5.170234 3.819800 3.343841 2.142693 28 H 4.076330 4.384646 3.395961 2.143865 1.081353 29 O 1.421403 2.266534 2.240325 1.368161 2.477784 30 H 1.084323 2.059044 3.096884 3.096287 4.416319 31 H 1.097406 2.062102 2.643267 2.643846 3.846585 6 7 8 9 10 6 C 0.000000 7 C 1.397184 0.000000 8 C 2.430604 1.413358 0.000000 9 H 3.419370 2.181495 1.082640 0.000000 10 C 2.537356 1.468188 2.439046 2.641093 0.000000 11 C 3.234627 2.582060 3.713629 3.911024 1.341559 12 C 3.387088 3.303543 4.600602 5.025563 2.559908 13 C 4.788573 4.636421 5.818103 6.114692 3.767868 14 C 5.593357 5.716086 6.972408 7.376601 4.995149 15 C 6.911361 6.963579 8.152437 8.477346 6.174593 16 C 7.480400 7.294102 8.343459 8.506869 6.374335 17 C 6.902967 6.487431 7.409817 7.443591 5.473013 18 C 5.584167 5.125250 6.088457 6.160879 4.092740 19 H 5.372580 4.665291 5.454347 5.374680 3.551705 20 H 7.626923 7.064667 7.842056 7.742416 6.007168 21 H 8.544594 8.351274 9.366794 9.496529 7.423879 22 H 7.645072 7.833361 9.062651 9.449279 7.116982 23 H 5.367031 5.734893 7.069336 7.604460 5.190450 24 O 2.949346 3.372025 4.754437 5.400505 3.089711 25 H 4.280428 3.487092 4.442468 4.409185 2.063620 26 H 3.404684 2.133547 2.547230 2.311444 1.088130 27 H 1.078171 2.139134 3.402609 4.306697 2.766890 28 H 2.167992 3.424346 3.913902 4.996127 4.701338 29 O 3.685006 4.107143 3.539196 4.373769 5.565989 30 H 5.425321 5.441912 4.410755 4.852644 6.786701 31 H 4.740864 4.752367 3.841031 4.352477 6.064972 11 12 13 14 15 11 C 0.000000 12 C 1.484279 0.000000 13 C 2.539562 1.500803 0.000000 14 C 3.782168 2.483056 1.393074 0.000000 15 C 4.929585 3.766027 2.408888 1.385358 0.000000 16 C 5.149659 4.281830 2.781815 2.403873 1.390405 17 C 4.328182 3.802998 2.411273 2.778864 2.407383 18 C 2.949705 2.535485 1.393712 2.408054 2.778059 19 H 2.613381 2.756394 2.150380 3.390678 3.860873 20 H 4.965133 4.677190 3.391770 3.861328 3.388873 21 H 6.206371 5.364896 3.864960 3.384911 2.147363 22 H 5.879527 4.625706 3.390098 2.143126 1.082647 23 H 4.073022 2.644322 2.133710 1.082529 2.155762 24 O 2.381775 1.213197 2.350972 2.785331 4.162637 25 H 1.084547 2.164453 2.694610 3.966396 4.926069 26 H 2.043204 3.468514 4.508011 5.806971 6.899530 27 H 3.025890 2.800527 4.212350 4.837274 6.194850 28 H 5.335411 5.168286 6.460833 6.965644 8.254028 29 O 6.633085 6.952210 8.221133 9.023077 10.251606 30 H 7.989107 8.536099 9.747405 10.684405 11.859434 31 H 7.127674 7.522005 8.574442 9.480043 10.560413 16 17 18 19 20 16 C 0.000000 17 C 1.388306 0.000000 18 C 2.403693 1.387988 0.000000 19 H 3.383992 2.143251 1.082943 0.000000 20 H 2.146224 1.082522 2.144565 2.466934 0.000000 21 H 1.083148 2.145239 3.385130 4.277753 2.471834 22 H 2.146833 3.387808 3.860698 4.943516 4.282203 23 H 3.393535 3.861150 3.380467 4.273167 4.943557 24 O 4.971362 4.745917 3.598141 3.927035 5.696279 25 H 4.941736 4.004252 2.727963 2.262825 4.512902 26 H 6.942324 5.907072 4.578668 3.846289 6.288644 27 H 6.911293 6.493425 5.214437 5.195556 7.323252 28 H 9.000199 8.617031 7.395596 7.318457 9.401400 29 O 10.722841 10.058271 8.807160 8.419753 10.627465 30 H 12.166305 11.352895 10.123817 9.573246 11.776571 31 H 10.807233 10.020730 8.881480 8.376173 10.419680 21 22 23 24 25 21 H 0.000000 22 H 2.472204 0.000000 23 H 4.290778 2.489045 0.000000 24 O 6.030932 4.820249 2.461516 0.000000 25 H 5.940072 5.916192 4.432945 3.224875 0.000000 26 H 7.952139 7.885158 6.097469 4.121772 2.263482 27 H 7.977870 6.851896 4.476315 2.081740 4.078684 28 H 10.024491 8.809121 6.507242 4.373395 6.401911 29 O 11.732071 10.957694 8.799340 6.524504 7.586347 30 H 13.148148 12.639985 10.584147 8.292868 8.821087 31 H 11.741557 11.335509 9.457057 7.337875 7.988606 26 27 28 29 30 26 H 0.000000 27 H 3.765508 0.000000 28 H 5.512563 2.489291 0.000000 29 O 5.974415 4.596640 2.808026 0.000000 30 H 6.921495 6.435551 4.865309 2.060583 0.000000 31 H 6.342840 5.724255 4.366107 2.061520 1.813078 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.354626 -0.210665 1.204894 2 8 0 -4.745027 -1.217568 0.411382 3 6 0 -3.544770 -0.647510 0.068317 4 6 0 -3.644562 0.728630 0.228013 5 6 0 -2.617223 1.570992 -0.113846 6 6 0 -1.448906 0.984947 -0.609640 7 6 0 -1.330283 -0.398524 -0.764761 8 6 0 -2.421072 -1.236241 -0.439201 9 1 0 -2.367589 -2.308553 -0.578468 10 6 0 -0.141164 -1.079758 -1.291537 11 6 0 1.169312 -0.792963 -1.278060 12 6 0 1.881249 0.372779 -0.697306 13 6 0 3.229973 0.104750 -0.096044 14 6 0 4.099073 1.180099 0.074093 15 6 0 5.348713 0.984114 0.639077 16 6 0 5.732466 -0.286152 1.054267 17 6 0 4.865368 -1.359582 0.901680 18 6 0 3.619266 -1.166657 0.321577 19 1 0 2.939187 -2.002840 0.216430 20 1 0 5.159078 -2.346350 1.236159 21 1 0 6.708046 -0.438147 1.499633 22 1 0 6.025965 1.820071 0.760031 23 1 0 3.774651 2.162396 -0.244830 24 8 0 1.451511 1.506927 -0.726949 25 1 0 1.827443 -1.544444 -1.700410 26 1 0 -0.379202 -2.047745 -1.727847 27 1 0 -0.620911 1.615617 -0.890944 28 1 0 -2.710590 2.643436 -0.011514 29 8 0 -4.902738 1.028137 0.674279 30 1 0 -6.433653 -0.276835 1.120766 31 1 0 -5.009266 -0.306133 2.242156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1907864 0.1421593 0.1368465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1256.3050986444 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.13D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.59D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013346 -0.000753 -0.000228 Ang= -1.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.465353871 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002181934 -0.003071780 -0.001109121 2 8 0.000169538 0.004988856 0.002327026 3 6 -0.000095945 -0.002769868 0.000385227 4 6 0.000216855 -0.002398979 0.000007126 5 6 -0.000141464 -0.000036174 0.000173627 6 6 -0.000160903 0.000250538 -0.000251145 7 6 0.000535637 -0.000088710 -0.000184701 8 6 -0.000065545 0.000119832 0.000158958 9 1 0.000011850 -0.000178931 -0.000021811 10 6 -0.000272365 0.000130769 -0.000176052 11 6 0.000468871 0.000526689 0.000152836 12 6 0.000080542 -0.001358796 0.000459065 13 6 -0.000703567 0.000487268 0.000255364 14 6 0.000690709 0.000159371 0.000087564 15 6 -0.000009594 -0.000190010 -0.000383183 16 6 -0.000212671 0.000064015 0.000250838 17 6 0.000248974 0.000116150 0.000061405 18 6 -0.000088423 -0.000221752 -0.000470447 19 1 0.000021284 0.000092052 0.000149083 20 1 -0.000028899 -0.000043210 0.000037091 21 1 0.000001792 0.000026700 -0.000007392 22 1 0.000000862 -0.000038103 -0.000049015 23 1 -0.000057096 -0.000021697 -0.000027615 24 8 0.000030929 0.000337497 -0.000266432 25 1 -0.000122796 0.000103444 0.000011699 26 1 0.000037079 -0.000134690 -0.000054080 27 1 -0.000163718 -0.000090586 0.000195806 28 1 0.000022951 -0.000135706 -0.000001978 29 8 0.002561420 0.004945565 -0.001141495 30 1 -0.000604638 -0.001004374 -0.000402080 31 1 -0.000189738 -0.000565383 -0.000166167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988856 RMS 0.001033210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372298 RMS 0.000488980 Search for a local minimum. Step number 21 out of a maximum of 170 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 20 21 DE= 1.09D-03 DEPred=-5.82D-04 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.28D-01 DXMaxT set to 2.24D-01 ITU= -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00260 0.00332 0.00621 0.00770 0.01597 Eigenvalues --- 0.01782 0.01874 0.01957 0.02116 0.02146 Eigenvalues --- 0.02182 0.02205 0.02212 0.02223 0.02229 Eigenvalues --- 0.02247 0.02252 0.02257 0.02267 0.02310 Eigenvalues --- 0.02333 0.02370 0.02420 0.02472 0.02706 Eigenvalues --- 0.05033 0.08434 0.10116 0.11607 0.11822 Eigenvalues --- 0.15693 0.15837 0.15984 0.15988 0.15999 Eigenvalues --- 0.16002 0.16007 0.16026 0.16066 0.16175 Eigenvalues --- 0.21357 0.21941 0.22076 0.22429 0.23396 Eigenvalues --- 0.23642 0.23959 0.24069 0.24553 0.24629 Eigenvalues --- 0.24821 0.25774 0.28796 0.31780 0.34320 Eigenvalues --- 0.34624 0.34727 0.34934 0.35503 0.35512 Eigenvalues --- 0.35571 0.35652 0.35693 0.35712 0.35864 Eigenvalues --- 0.35966 0.36424 0.36671 0.38607 0.39395 Eigenvalues --- 0.40944 0.42240 0.42467 0.43098 0.45328 Eigenvalues --- 0.45704 0.46066 0.47317 0.47856 0.48080 Eigenvalues --- 0.48967 0.49903 0.50897 0.51905 0.53055 Eigenvalues --- 0.97182 1.16194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.99682703D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40141 0.00241 0.00000 0.01112 0.58506 Iteration 1 RMS(Cart)= 0.11437682 RMS(Int)= 0.02115442 Iteration 2 RMS(Cart)= 0.03036301 RMS(Int)= 0.00137675 Iteration 3 RMS(Cart)= 0.00146766 RMS(Int)= 0.00054630 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00054630 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68256 0.00039 0.00432 0.00252 0.00644 2.68900 R2 2.68606 0.00042 0.00448 0.00350 0.00759 2.69366 R3 2.04907 0.00079 0.00527 0.00205 0.00732 2.05639 R4 2.07380 -0.00062 -0.00397 -0.00159 -0.00557 2.06823 R5 2.59332 0.00135 -0.00480 -0.00085 -0.00549 2.58783 R6 2.62476 0.00116 -0.00208 -0.00213 -0.00396 2.62080 R7 2.58200 0.00008 -0.00074 0.00073 -0.00014 2.58186 R8 2.59235 -0.00003 -0.00065 0.00162 0.00084 2.59319 R9 2.58545 0.00131 -0.00517 -0.00206 -0.00707 2.57838 R10 2.64172 -0.00006 0.00076 -0.00168 -0.00080 2.64092 R11 2.04346 0.00002 0.00011 0.00021 0.00031 2.04377 R12 2.64030 -0.00021 -0.00180 0.00057 -0.00099 2.63931 R13 2.03745 -0.00011 -0.00049 0.00017 -0.00032 2.03713 R14 2.67086 0.00019 0.00246 -0.00020 0.00238 2.67324 R15 2.77447 0.00006 -0.00065 -0.00253 -0.00318 2.77129 R16 2.04589 -0.00003 0.00002 -0.00018 -0.00015 2.04574 R17 2.53518 0.00039 0.00218 0.00047 0.00265 2.53783 R18 2.05627 -0.00003 0.00068 -0.00038 0.00030 2.05657 R19 2.80488 -0.00025 -0.00309 0.00113 -0.00196 2.80292 R20 2.04950 -0.00002 0.00003 0.00010 0.00013 2.04962 R21 2.83611 0.00005 0.00108 -0.00044 0.00064 2.83674 R22 2.29261 0.00020 0.00097 0.00030 0.00128 2.29389 R23 2.63253 0.00049 0.00144 -0.00023 0.00121 2.63374 R24 2.63373 -0.00020 -0.00037 0.00057 0.00020 2.63394 R25 2.61795 -0.00028 -0.00090 0.00043 -0.00048 2.61747 R26 2.04568 0.00001 0.00051 -0.00011 0.00040 2.04608 R27 2.62748 0.00028 0.00159 -0.00034 0.00125 2.62873 R28 2.04591 0.00001 0.00045 -0.00023 0.00022 2.04612 R29 2.62352 -0.00008 -0.00040 0.00034 -0.00005 2.62346 R30 2.04685 0.00001 0.00001 -0.00016 -0.00015 2.04670 R31 2.62292 0.00020 0.00109 -0.00066 0.00043 2.62335 R32 2.04567 0.00003 0.00053 -0.00008 0.00045 2.04612 R33 2.04647 0.00002 0.00086 -0.00055 0.00031 2.04677 A1 1.84730 0.00118 0.01819 0.01603 0.03086 1.87816 A2 1.91844 0.00041 -0.00540 -0.00092 -0.00548 1.91295 A3 1.90869 -0.00114 0.00141 -0.00441 -0.00222 1.90647 A4 1.91834 0.00033 -0.00663 -0.00418 -0.01002 1.90831 A5 1.90563 -0.00122 0.00095 -0.00402 -0.00226 1.90337 A6 1.96188 0.00045 -0.00724 -0.00150 -0.00885 1.95304 A7 1.79331 0.00022 0.03234 0.01868 0.04744 1.84075 A8 1.89650 0.00004 0.00852 0.00681 0.01398 1.91049 A9 2.25644 0.00016 -0.00689 -0.00501 -0.01087 2.24557 A10 2.12786 -0.00017 -0.00065 -0.00097 -0.00149 2.12638 A11 2.12460 -0.00018 -0.00011 -0.00112 -0.00106 2.12354 A12 1.89702 0.00018 0.00850 0.00698 0.01418 1.91119 A13 2.25952 0.00003 -0.00760 -0.00536 -0.01189 2.24763 A14 2.04524 0.00008 0.00135 0.00188 0.00297 2.04821 A15 2.11852 0.00003 -0.00111 -0.00088 -0.00186 2.11666 A16 2.11939 -0.00011 -0.00023 -0.00101 -0.00111 2.11829 A17 2.12403 0.00019 -0.00072 -0.00015 -0.00078 2.12325 A18 2.08189 0.00013 0.00157 -0.00098 0.00054 2.08243 A19 2.07720 -0.00032 -0.00083 0.00106 0.00017 2.07737 A20 2.08955 0.00005 -0.00117 -0.00207 -0.00314 2.08641 A21 2.17492 0.00038 0.00332 0.00431 0.00758 2.18249 A22 2.01829 -0.00043 -0.00238 -0.00178 -0.00421 2.01407 A23 2.05430 0.00003 0.00133 0.00266 0.00373 2.05804 A24 2.11202 0.00005 -0.00078 -0.00195 -0.00260 2.10941 A25 2.11683 -0.00008 -0.00055 -0.00072 -0.00114 2.11569 A26 2.33002 0.00032 0.00352 0.00773 0.01125 2.34127 A27 1.96000 -0.00016 -0.00141 -0.00383 -0.00525 1.95476 A28 1.99094 -0.00017 -0.00229 -0.00408 -0.00637 1.98457 A29 2.26577 0.00008 -0.00295 0.01129 0.00833 2.27410 A30 2.02721 -0.00016 -0.00201 -0.00308 -0.00510 2.02210 A31 1.98833 0.00008 0.00528 -0.00792 -0.00266 1.98567 A32 2.03481 0.00010 0.00135 -0.00151 -0.00015 2.03466 A33 2.15887 0.00009 0.00139 0.00109 0.00250 2.16136 A34 2.08871 -0.00018 -0.00251 -0.00003 -0.00253 2.08618 A35 2.06204 -0.00018 -0.00170 0.00163 -0.00007 2.06197 A36 2.13410 0.00021 0.00161 -0.00161 0.00000 2.13410 A37 2.08671 -0.00003 0.00010 -0.00010 0.00000 2.08671 A38 2.09828 0.00007 0.00023 0.00005 0.00028 2.09855 A39 2.06861 -0.00010 -0.00108 -0.00022 -0.00130 2.06731 A40 2.11630 0.00003 0.00085 0.00017 0.00102 2.11732 A41 2.09438 -0.00007 -0.00038 -0.00003 -0.00042 2.09397 A42 2.09509 -0.00002 0.00039 -0.00031 0.00008 2.09516 A43 2.09371 0.00009 -0.00001 0.00034 0.00033 2.09405 A44 2.09576 0.00002 0.00023 -0.00008 0.00015 2.09591 A45 2.09390 0.00000 -0.00018 0.00029 0.00011 2.09402 A46 2.09352 -0.00002 -0.00005 -0.00021 -0.00027 2.09325 A47 2.09346 0.00006 0.00004 0.00022 0.00026 2.09372 A48 2.09599 0.00001 0.00043 -0.00074 -0.00032 2.09568 A49 2.09373 -0.00006 -0.00047 0.00052 0.00006 2.09379 A50 2.09763 -0.00004 -0.00023 -0.00005 -0.00028 2.09735 A51 2.09425 0.00020 0.00135 -0.00080 0.00055 2.09481 A52 2.09099 -0.00016 -0.00115 0.00086 -0.00029 2.09070 A53 1.79603 0.00015 0.03225 0.01860 0.04730 1.84333 D1 0.56265 -0.00234 -0.20760 -0.09428 -0.30191 0.26074 D2 2.63340 -0.00106 -0.20800 -0.09061 -0.29909 2.33432 D3 -1.48813 -0.00098 -0.21966 -0.09607 -0.31520 -1.80333 D4 -0.56201 0.00237 0.20790 0.09391 0.30188 -0.26013 D5 -2.63282 0.00104 0.20752 0.08808 0.29615 -2.33667 D6 1.49083 0.00107 0.22021 0.09540 0.31512 1.80595 D7 -0.34856 0.00161 0.12701 0.05743 0.18496 -0.16360 D8 2.86727 0.00107 0.10743 0.04447 0.15229 3.01956 D9 -3.07596 -0.00041 -0.01515 -0.00831 -0.02371 -3.09967 D10 0.00291 0.00001 -0.00014 -0.00080 -0.00095 0.00196 D11 -0.00206 0.00011 0.00250 0.00326 0.00578 0.00372 D12 3.07681 0.00052 0.01751 0.01077 0.02853 3.10534 D13 3.09198 0.00051 0.01945 0.00762 0.02707 3.11905 D14 -0.05831 0.00046 0.02000 0.00565 0.02567 -0.03264 D15 0.03327 -0.00011 -0.00256 -0.00710 -0.00968 0.02360 D16 -3.11702 -0.00016 -0.00201 -0.00907 -0.01108 -3.12809 D17 -0.02002 0.00000 -0.00058 0.00242 0.00183 -0.01819 D18 3.11313 0.00005 0.00004 0.00218 0.00224 3.11537 D19 -3.08463 -0.00051 -0.01942 -0.00733 -0.02681 -3.11144 D20 0.04852 -0.00046 -0.01880 -0.00756 -0.02641 0.02212 D21 0.34382 -0.00162 -0.12672 -0.05626 -0.18341 0.16041 D22 -2.86688 -0.00118 -0.10992 -0.04773 -0.15794 -3.02482 D23 0.01018 -0.00009 -0.00115 -0.00398 -0.00514 0.00504 D24 3.13918 0.00000 0.00011 -0.01045 -0.01032 3.12886 D25 -3.12297 -0.00015 -0.00177 -0.00375 -0.00554 -3.12851 D26 0.00604 -0.00006 -0.00050 -0.01022 -0.01073 -0.00469 D27 0.02103 0.00010 0.00098 0.00003 0.00103 0.02206 D28 3.12969 0.00021 -0.00663 0.01753 0.01095 3.14064 D29 -3.10801 0.00000 -0.00029 0.00650 0.00620 -3.10181 D30 0.00065 0.00012 -0.00791 0.02400 0.01612 0.01677 D31 -0.04209 0.00000 0.00084 0.00544 0.00628 -0.03581 D32 3.10822 0.00006 0.00030 0.00742 0.00769 3.11592 D33 3.12956 -0.00012 0.00765 -0.01065 -0.00293 3.12664 D34 -0.00331 -0.00006 0.00711 -0.00867 -0.00152 -0.00482 D35 0.51046 0.00001 0.01965 -0.08732 -0.06768 0.44277 D36 -2.70884 -0.00007 0.01645 -0.09077 -0.07434 -2.78318 D37 -2.66286 0.00013 0.01234 -0.07047 -0.05812 -2.72098 D38 0.40103 0.00005 0.00913 -0.07392 -0.06477 0.33625 D39 -0.00361 -0.00024 -0.00862 -0.01269 -0.02131 -0.02493 D40 3.06739 -0.00025 -0.00218 -0.00760 -0.00977 3.05762 D41 -3.06646 -0.00015 -0.00541 -0.00921 -0.01463 -3.08109 D42 0.00454 -0.00016 0.00104 -0.00413 -0.00309 0.00145 D43 2.51681 -0.00036 0.04024 -0.01951 0.02074 2.53755 D44 -0.66807 0.00013 0.04782 -0.03180 0.01600 -0.65207 D45 -0.55547 -0.00034 0.03411 -0.02464 0.00948 -0.54598 D46 2.54283 0.00014 0.04169 -0.03693 0.00475 2.54758 D47 2.79706 0.00026 -0.00667 0.00166 -0.00500 2.79206 D48 -0.37256 0.00025 -0.00612 -0.00170 -0.00781 -0.38037 D49 -0.30307 -0.00021 -0.01400 0.01340 -0.00061 -0.30369 D50 2.81049 -0.00023 -0.01344 0.01003 -0.00342 2.80707 D51 3.12862 0.00000 0.00187 -0.00369 -0.00182 3.12680 D52 -0.01391 0.00000 0.00250 -0.00414 -0.00164 -0.01555 D53 0.01427 0.00000 0.00131 -0.00040 0.00091 0.01518 D54 -3.12825 0.00001 0.00194 -0.00085 0.00109 -3.12716 D55 -3.11444 0.00000 -0.00137 0.00335 0.00198 -3.11245 D56 0.00050 0.00001 -0.00250 0.00385 0.00135 0.00185 D57 -0.00126 -0.00002 -0.00084 -0.00003 -0.00086 -0.00212 D58 3.11368 0.00000 -0.00196 0.00046 -0.00150 3.11218 D59 -0.01446 0.00001 -0.00104 0.00028 -0.00076 -0.01522 D60 3.12997 0.00000 -0.00140 0.00161 0.00021 3.13018 D61 3.12809 0.00001 -0.00169 0.00074 -0.00094 3.12715 D62 -0.01066 0.00000 -0.00205 0.00208 0.00003 -0.01064 D63 0.00159 -0.00001 0.00030 0.00027 0.00057 0.00216 D64 -3.13725 0.00000 0.00083 0.00060 0.00143 -3.13582 D65 3.14035 0.00000 0.00066 -0.00107 -0.00040 3.13995 D66 0.00150 0.00001 0.00120 -0.00074 0.00046 0.00196 D67 0.01139 0.00000 0.00016 -0.00069 -0.00052 0.01086 D68 -3.12823 -0.00002 -0.00019 -0.00103 -0.00121 -3.12945 D69 -3.13295 -0.00001 -0.00037 -0.00102 -0.00138 -3.13434 D70 0.01061 -0.00003 -0.00072 -0.00136 -0.00208 0.00854 D71 -0.01153 0.00002 0.00011 0.00057 0.00068 -0.01085 D72 -3.12651 0.00000 0.00119 0.00010 0.00130 -3.12522 D73 3.12810 0.00003 0.00046 0.00091 0.00137 3.12946 D74 0.01311 0.00001 0.00155 0.00044 0.00199 0.01510 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.905677 0.001800 NO RMS Displacement 0.138361 0.001200 NO Predicted change in Energy=-1.703775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261035 1.021149 0.357226 2 8 0 0.197047 0.545335 1.696747 3 6 0 1.469807 0.143028 2.002593 4 6 0 2.246672 0.154453 0.853790 5 6 0 3.556967 -0.253055 0.866045 6 6 0 4.090821 -0.661996 2.091120 7 6 0 3.325901 -0.664564 3.259688 8 6 0 1.968561 -0.269783 3.205717 9 1 0 1.344453 -0.284026 4.090148 10 6 0 3.808479 -1.078535 4.581196 11 6 0 5.018054 -1.125267 5.162821 12 6 0 6.355652 -0.778248 4.623924 13 6 0 7.332541 -0.173113 5.589802 14 6 0 8.688488 -0.223240 5.271458 15 6 0 9.626111 0.337244 6.123068 16 6 0 9.213706 0.968819 7.291870 17 6 0 7.863444 1.035983 7.607456 18 6 0 6.924438 0.460870 6.762086 19 1 0 5.870659 0.528142 7.003208 20 1 0 7.541848 1.537461 8.511596 21 1 0 9.946434 1.411790 7.955139 22 1 0 10.679556 0.287201 5.877867 23 1 0 8.984302 -0.708271 4.349739 24 8 0 6.702802 -1.000389 3.482160 25 1 0 5.029530 -1.415142 6.207919 26 1 0 2.990977 -1.341055 5.249886 27 1 0 5.113649 -0.999638 2.134776 28 1 0 4.149979 -0.264238 -0.038330 29 8 0 1.489285 0.565074 -0.204223 30 1 0 -0.570039 0.613731 -0.215045 31 1 0 0.255261 2.115580 0.362723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422959 0.000000 3 C 2.222490 1.369419 0.000000 4 C 2.222722 2.250407 1.386867 0.000000 5 C 3.570107 3.551979 2.409329 1.372256 0.000000 6 C 4.528424 4.095687 2.743286 2.366106 1.397513 7 C 4.545252 3.700860 2.382767 2.761135 2.439725 8 C 3.563152 2.465698 1.366263 2.406009 2.827964 9 H 4.100242 2.780782 2.134473 3.388256 3.910374 10 C 5.902115 4.898922 3.689281 4.225287 3.814056 11 C 7.094370 6.168200 4.917893 5.280718 4.621452 12 C 7.654208 6.946125 5.620641 5.653985 4.714883 13 C 8.877630 8.160105 6.880383 6.957238 6.047746 14 C 9.834640 9.245206 7.932779 7.820193 6.763214 15 C 11.018953 10.418391 9.140095 9.069444 8.051041 16 C 11.324415 10.620023 9.414158 9.521115 8.647711 17 C 10.505365 9.692826 8.549296 8.828206 8.102716 18 C 9.259432 8.421554 7.246157 7.542104 6.827360 19 H 8.710913 7.768442 6.672477 7.147605 6.605165 20 H 10.943975 10.068395 9.010064 9.412417 8.805662 21 H 12.316161 11.617605 10.435313 10.549709 9.687737 22 H 11.813625 11.288551 9.992898 9.816949 8.725910 23 H 9.748151 9.264218 7.918424 7.639476 6.465238 24 O 7.439637 6.921114 5.557047 5.300857 4.159188 25 H 7.931246 6.895435 5.725756 6.234951 5.661670 26 H 6.080355 4.897888 3.880898 4.702785 4.552159 27 H 5.548975 5.172213 3.821092 3.345505 2.142504 28 H 4.114921 4.392218 3.393311 2.143306 1.081519 29 O 1.425422 2.298686 2.246896 1.364418 2.467816 30 H 1.088194 2.061079 3.049663 3.047492 4.353418 31 H 1.094460 2.061233 2.838179 2.837761 4.094512 6 7 8 9 10 6 C 0.000000 7 C 1.396660 0.000000 8 C 2.429021 1.414616 0.000000 9 H 3.417823 2.181882 1.082559 0.000000 10 C 2.540413 1.466505 2.435431 2.635109 0.000000 11 C 3.241871 2.587961 3.723106 3.918374 1.342960 12 C 3.399716 3.324673 4.638579 5.063723 2.565168 13 C 4.794636 4.660914 5.870732 6.174015 3.775723 14 C 5.607637 5.744503 7.030425 7.438685 5.002247 15 C 6.920587 6.992511 8.216903 8.550123 6.182769 16 C 7.480061 7.320702 8.409692 8.587537 6.384034 17 C 6.895345 6.510319 7.471947 7.524037 5.483811 18 C 5.577467 5.146150 6.143479 6.231401 4.103078 19 H 5.358438 4.681055 5.503089 5.443535 3.563725 20 H 7.613784 7.085595 7.904430 7.827817 6.019097 21 H 8.542570 8.377944 9.435632 9.581650 7.433686 22 H 7.658450 7.863647 9.128639 9.521890 7.124485 23 H 5.389773 5.762605 7.121915 7.656021 5.194209 24 O 2.978582 3.400843 4.798255 5.440105 3.096949 25 H 4.289107 3.486801 4.437860 4.398201 2.061673 26 H 3.413001 2.128545 2.524200 2.274498 1.088289 27 H 1.078001 2.138631 3.401644 4.306091 2.773925 28 H 2.167088 3.422907 3.909278 4.991564 4.703161 29 O 3.679985 4.108996 3.543216 4.379906 5.565999 30 H 5.354389 5.374584 4.350482 4.796450 6.711118 31 H 5.041211 5.054744 4.087538 4.564882 6.373637 11 12 13 14 15 11 C 0.000000 12 C 1.483240 0.000000 13 C 2.538850 1.501140 0.000000 14 C 3.781209 2.483839 1.393717 0.000000 15 C 4.929017 3.766651 2.409419 1.385106 0.000000 16 C 5.149908 4.282366 2.782055 2.403940 1.391066 17 C 4.329376 3.803464 2.411369 2.779070 2.408036 18 C 2.950895 2.535876 1.393819 2.408702 2.778968 19 H 2.616815 2.757329 2.150947 3.391709 3.861931 20 H 4.967288 4.677987 3.392161 3.861780 3.389652 21 H 6.206660 5.365349 3.865122 3.384951 2.147961 22 H 5.878687 4.626413 3.390778 2.143043 1.082762 23 H 4.070149 2.643837 2.133651 1.082741 2.156321 24 O 2.382980 1.213872 2.350130 2.783612 4.160455 25 H 1.084614 2.161775 2.688598 3.960500 4.920021 26 H 2.040389 3.468374 4.508748 5.806170 6.899575 27 H 3.032157 2.790599 4.188536 4.818822 6.168958 28 H 5.342930 5.183224 6.466288 6.985241 8.265146 29 O 6.641884 6.985488 8.261918 9.079264 10.309920 30 H 7.948102 8.562617 9.836978 10.794561 12.008730 31 H 7.498549 7.984162 9.091115 10.034196 11.142571 16 17 18 19 20 16 C 0.000000 17 C 1.388277 0.000000 18 C 2.404045 1.388215 0.000000 19 H 3.384301 2.143412 1.083105 0.000000 20 H 2.146205 1.082762 2.145001 2.467151 0.000000 21 H 1.083068 2.144984 3.385274 4.277727 2.471330 22 H 2.147725 3.388604 3.861724 4.944688 4.283094 23 H 3.394318 3.861537 3.380732 4.273686 4.944193 24 O 4.969538 4.744678 3.597542 3.927677 5.695604 25 H 4.936147 3.999724 2.723453 2.261932 4.509605 26 H 6.944608 5.911801 4.583208 3.854945 6.295636 27 H 6.876112 6.454096 5.179193 5.158372 7.279894 28 H 8.994087 8.598747 7.380316 7.291904 9.372947 29 O 10.771310 10.093265 8.836357 8.434741 10.655729 30 H 12.336998 11.510580 10.240649 9.674351 11.950324 31 H 11.383404 10.561068 9.389773 8.840175 10.946813 21 22 23 24 25 21 H 0.000000 22 H 2.473303 0.000000 23 H 4.291767 2.489985 0.000000 24 O 6.028871 4.817869 2.458305 0.000000 25 H 5.934666 5.910135 4.426366 3.225154 0.000000 26 H 7.954554 7.884150 6.093490 4.125355 2.253667 27 H 7.940240 6.829788 4.469106 2.083472 4.095145 28 H 10.015163 8.828411 6.543928 4.410519 6.412006 29 O 11.781998 11.024069 8.862012 6.574257 7.587500 30 H 13.341101 12.797795 10.671005 8.316786 8.759335 31 H 12.331218 11.934224 10.003329 7.810950 8.332224 26 27 28 29 30 26 H 0.000000 27 H 3.784998 0.000000 28 H 5.519787 2.488345 0.000000 29 O 5.969565 4.588600 2.791876 0.000000 30 H 6.809367 6.358374 4.804230 2.059927 0.000000 31 H 6.581552 6.037275 4.581835 2.061143 1.808448 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.540978 -0.182461 0.996717 2 8 0 -4.775736 -1.213674 0.383680 3 6 0 -3.575394 -0.637031 0.064353 4 6 0 -3.654755 0.733721 0.259648 5 6 0 -2.602627 1.565092 -0.031784 6 6 0 -1.432041 0.974156 -0.515069 7 6 0 -1.331259 -0.406188 -0.702556 8 6 0 -2.445998 -1.231216 -0.423585 9 1 0 -2.405544 -2.301417 -0.581594 10 6 0 -0.142902 -1.103278 -1.205061 11 6 0 1.171840 -0.829421 -1.205463 12 6 0 1.905704 0.352353 -0.690824 13 6 0 3.263681 0.096626 -0.104375 14 6 0 4.148889 1.168448 -0.004117 15 6 0 5.406670 0.985198 0.546271 16 6 0 5.783092 -0.268206 1.017808 17 6 0 4.900603 -1.336711 0.935208 18 6 0 3.645617 -1.157261 0.369568 19 1 0 2.953653 -1.989055 0.320352 20 1 0 5.189644 -2.309565 1.312547 21 1 0 6.764616 -0.410305 1.453073 22 1 0 6.095764 1.817711 0.612948 23 1 0 3.828565 2.137491 -0.365609 24 8 0 1.490747 1.490683 -0.764997 25 1 0 1.817086 -1.607956 -1.597802 26 1 0 -0.385204 -2.086387 -1.604008 27 1 0 -0.589915 1.598856 -0.765386 28 1 0 -2.679708 2.635737 0.100352 29 8 0 -4.901718 1.058492 0.708253 30 1 0 -6.545751 -0.175901 0.578921 31 1 0 -5.550416 -0.336145 2.080292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387008 0.1398681 0.1342161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1252.9591019976 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 6.67D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006919 0.001053 0.001140 Ang= 0.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466404681 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422226 0.001379167 -0.000001370 2 8 0.000343908 -0.000942466 -0.000506819 3 6 0.000126260 0.000149395 -0.000039440 4 6 -0.000247563 0.000025914 0.000089844 5 6 0.000122262 0.000183332 -0.000118179 6 6 -0.000012919 0.000031450 0.000324081 7 6 0.000095273 0.000001758 -0.000434900 8 6 -0.000044695 0.000198723 0.000126454 9 1 0.000030093 -0.000077367 -0.000089609 10 6 0.000080111 0.000202044 0.000570565 11 6 -0.000101834 0.000377301 -0.000168043 12 6 0.000623763 -0.001371923 0.000033521 13 6 -0.000532791 0.000769564 0.000342706 14 6 0.000151088 -0.000095039 0.000068430 15 6 -0.000115746 0.000132870 0.000060958 16 6 -0.000097586 -0.000184372 -0.000133481 17 6 0.000273015 0.000146489 0.000101663 18 6 0.000038214 -0.000315287 -0.000604933 19 1 0.000119368 0.000031091 0.000165108 20 1 -0.000009716 -0.000072513 -0.000101011 21 1 0.000050204 -0.000007671 0.000040715 22 1 -0.000053523 -0.000038832 -0.000051899 23 1 -0.000005778 0.000083600 0.000067403 24 8 -0.001002836 0.000501334 -0.000195426 25 1 -0.000005200 0.000069339 -0.000116291 26 1 0.000163389 -0.000220632 -0.000154753 27 1 0.000266842 -0.000175976 0.000171934 28 1 -0.000119839 0.000003816 0.000109510 29 8 -0.000314234 -0.000711279 0.000477340 30 1 0.000025740 0.000055448 0.000238967 31 1 -0.000267501 -0.000129279 -0.000273045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379167 RMS 0.000345889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002267470 RMS 0.000394209 Search for a local minimum. Step number 22 out of a maximum of 170 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 12 11 13 14 15 16 17 18 19 20 21 22 DE= -1.05D-03 DEPred=-1.70D-03 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 3.7656D-01 2.5203D+00 Trust test= 6.17D-01 RLast= 8.40D-01 DXMaxT set to 3.77D-01 ITU= 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00187 0.00414 0.00561 0.00885 0.01661 Eigenvalues --- 0.01724 0.01876 0.01919 0.02112 0.02151 Eigenvalues --- 0.02177 0.02204 0.02211 0.02222 0.02232 Eigenvalues --- 0.02237 0.02249 0.02253 0.02263 0.02295 Eigenvalues --- 0.02309 0.02379 0.02399 0.02444 0.02760 Eigenvalues --- 0.06040 0.08857 0.10035 0.11910 0.11996 Eigenvalues --- 0.15645 0.15815 0.15928 0.15987 0.15998 Eigenvalues --- 0.16005 0.16010 0.16014 0.16031 0.16129 Eigenvalues --- 0.21550 0.21874 0.22070 0.22469 0.23416 Eigenvalues --- 0.23647 0.24055 0.24497 0.24673 0.24839 Eigenvalues --- 0.25147 0.27431 0.29792 0.31602 0.34089 Eigenvalues --- 0.34505 0.34656 0.34807 0.35438 0.35511 Eigenvalues --- 0.35561 0.35644 0.35664 0.35735 0.35741 Eigenvalues --- 0.35846 0.36358 0.36537 0.38761 0.40197 Eigenvalues --- 0.41020 0.42294 0.42612 0.43128 0.45117 Eigenvalues --- 0.46010 0.46170 0.47254 0.48100 0.48628 Eigenvalues --- 0.48728 0.49142 0.50920 0.51886 0.52496 Eigenvalues --- 0.85062 0.97967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.04891374D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.07111 0.11034 0.98916 -0.30507 0.13446 Iteration 1 RMS(Cart)= 0.05050455 RMS(Int)= 0.00054241 Iteration 2 RMS(Cart)= 0.00088161 RMS(Int)= 0.00022742 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68900 0.00001 -0.00017 0.00011 0.00010 2.68911 R2 2.69366 -0.00019 -0.00144 0.00000 -0.00128 2.69237 R3 2.05639 -0.00016 -0.00044 0.00004 -0.00040 2.05599 R4 2.06823 -0.00013 -0.00044 -0.00009 -0.00053 2.06770 R5 2.58783 -0.00023 -0.00012 0.00004 -0.00014 2.58769 R6 2.62080 -0.00030 0.00003 -0.00009 -0.00016 2.62064 R7 2.58186 0.00005 0.00003 -0.00004 0.00004 2.58190 R8 2.59319 -0.00004 -0.00051 -0.00006 -0.00051 2.59267 R9 2.57838 -0.00018 0.00036 0.00018 0.00048 2.57886 R10 2.64092 -0.00004 0.00047 0.00015 0.00057 2.64148 R11 2.04377 -0.00015 -0.00034 -0.00005 -0.00039 2.04339 R12 2.63931 -0.00031 -0.00081 -0.00010 -0.00101 2.63829 R13 2.03713 0.00032 -0.00009 0.00005 -0.00005 2.03708 R14 2.67324 -0.00009 -0.00033 -0.00007 -0.00046 2.67278 R15 2.77129 -0.00018 0.00158 0.00018 0.00177 2.77306 R16 2.04574 -0.00009 -0.00005 -0.00006 -0.00010 2.04564 R17 2.53783 -0.00084 -0.00070 -0.00039 -0.00109 2.53674 R18 2.05657 -0.00017 -0.00036 -0.00011 -0.00046 2.05610 R19 2.80292 -0.00059 -0.00086 0.00006 -0.00080 2.80212 R20 2.04962 -0.00013 -0.00043 -0.00001 -0.00045 2.04918 R21 2.83674 0.00006 0.00004 0.00000 0.00005 2.83679 R22 2.29389 -0.00020 -0.00050 -0.00008 -0.00058 2.29331 R23 2.63374 0.00006 0.00007 0.00017 0.00024 2.63399 R24 2.63394 -0.00044 -0.00099 -0.00017 -0.00116 2.63277 R25 2.61747 -0.00017 -0.00031 -0.00008 -0.00039 2.61708 R26 2.04608 -0.00010 -0.00031 -0.00006 -0.00037 2.04571 R27 2.62873 -0.00025 -0.00040 -0.00003 -0.00043 2.62830 R28 2.04612 -0.00004 -0.00012 -0.00003 -0.00016 2.04597 R29 2.62346 -0.00017 -0.00052 -0.00008 -0.00060 2.62287 R30 2.04670 0.00006 0.00012 0.00003 0.00015 2.04685 R31 2.62335 0.00016 0.00051 0.00006 0.00056 2.62391 R32 2.04612 -0.00011 -0.00033 -0.00005 -0.00038 2.04575 R33 2.04677 -0.00007 -0.00021 -0.00010 -0.00031 2.04646 A1 1.87816 -0.00054 -0.00251 -0.00061 -0.00171 1.87645 A2 1.91295 -0.00023 -0.00163 -0.00113 -0.00311 1.90984 A3 1.90647 0.00051 0.00187 0.00128 0.00283 1.90930 A4 1.90831 0.00006 0.00109 -0.00009 0.00065 1.90896 A5 1.90337 0.00038 0.00157 0.00097 0.00221 1.90558 A6 1.95304 -0.00019 -0.00050 -0.00042 -0.00089 1.95215 A7 1.84075 0.00037 -0.00191 0.00047 0.00005 1.84080 A8 1.91049 -0.00023 -0.00127 -0.00025 -0.00097 1.90952 A9 2.24557 0.00011 0.00090 0.00011 0.00057 2.24614 A10 2.12638 0.00011 0.00031 0.00017 0.00041 2.12679 A11 2.12354 0.00007 0.00038 -0.00005 0.00026 2.12380 A12 1.91119 -0.00001 -0.00096 -0.00010 -0.00052 1.91067 A13 2.24763 -0.00006 0.00059 0.00017 0.00032 2.24796 A14 2.04821 -0.00010 -0.00061 -0.00003 -0.00053 2.04768 A15 2.11666 0.00002 0.00015 0.00001 0.00010 2.11677 A16 2.11829 0.00008 0.00046 0.00002 0.00042 2.11871 A17 2.12325 -0.00005 -0.00005 -0.00008 -0.00017 2.12308 A18 2.08243 0.00020 0.00038 0.00032 0.00072 2.08315 A19 2.07737 -0.00015 -0.00029 -0.00025 -0.00052 2.07685 A20 2.08641 0.00025 0.00091 0.00015 0.00103 2.08743 A21 2.18249 -0.00127 -0.00282 -0.00018 -0.00298 2.17952 A22 2.01407 0.00101 0.00178 0.00006 0.00187 2.01594 A23 2.05804 -0.00029 -0.00100 -0.00019 -0.00108 2.05696 A24 2.10941 0.00014 0.00071 0.00009 0.00074 2.11016 A25 2.11569 0.00014 0.00030 0.00009 0.00034 2.11603 A26 2.34127 -0.00227 -0.00551 -0.00150 -0.00701 2.33426 A27 1.95476 0.00117 0.00271 0.00067 0.00337 1.95813 A28 1.98457 0.00111 0.00302 0.00080 0.00382 1.98839 A29 2.27410 -0.00213 -0.00705 -0.00100 -0.00806 2.26605 A30 2.02210 0.00107 0.00251 0.00074 0.00325 2.02536 A31 1.98567 0.00106 0.00434 0.00014 0.00447 1.99014 A32 2.03466 0.00062 0.00172 0.00015 0.00187 2.03652 A33 2.16136 -0.00114 -0.00208 -0.00060 -0.00269 2.15868 A34 2.08618 0.00056 0.00077 0.00054 0.00130 2.08748 A35 2.06197 -0.00028 -0.00153 -0.00006 -0.00160 2.06037 A36 2.13410 0.00038 0.00210 0.00017 0.00227 2.13637 A37 2.08671 -0.00010 -0.00049 -0.00010 -0.00060 2.08611 A38 2.09855 0.00011 0.00047 0.00012 0.00058 2.09914 A39 2.06731 -0.00002 0.00010 -0.00006 0.00004 2.06735 A40 2.11732 -0.00008 -0.00057 -0.00005 -0.00063 2.11670 A41 2.09397 0.00000 0.00002 -0.00006 -0.00004 2.09393 A42 2.09516 -0.00007 -0.00034 -0.00012 -0.00046 2.09471 A43 2.09405 0.00006 0.00032 0.00017 0.00050 2.09455 A44 2.09591 -0.00006 -0.00036 -0.00004 -0.00040 2.09552 A45 2.09402 0.00003 0.00024 0.00007 0.00031 2.09433 A46 2.09325 0.00003 0.00012 -0.00003 0.00009 2.09334 A47 2.09372 0.00005 0.00028 0.00010 0.00037 2.09409 A48 2.09568 0.00003 0.00043 0.00003 0.00046 2.09614 A49 2.09379 -0.00008 -0.00071 -0.00012 -0.00083 2.09295 A50 2.09735 0.00000 0.00010 -0.00001 0.00009 2.09745 A51 2.09481 0.00018 0.00145 0.00037 0.00182 2.09662 A52 2.09070 -0.00019 -0.00154 -0.00034 -0.00189 2.08882 A53 1.84333 0.00028 -0.00189 0.00032 -0.00009 1.84325 D1 0.26074 0.00040 0.00970 0.00041 0.01012 0.27086 D2 2.33432 0.00003 0.00864 -0.00068 0.00818 2.34250 D3 -1.80333 -0.00002 0.00819 -0.00110 0.00690 -1.79644 D4 -0.26013 -0.00038 -0.00929 -0.00062 -0.00990 -0.27003 D5 -2.33667 0.00017 -0.00648 0.00113 -0.00556 -2.34223 D6 1.80595 0.00012 -0.00758 0.00109 -0.00629 1.79966 D7 -0.16360 -0.00028 -0.00618 -0.00007 -0.00647 -0.17008 D8 3.01956 -0.00023 -0.00584 -0.00084 -0.00684 3.01272 D9 -3.09967 0.00003 -0.00051 -0.00099 -0.00141 -3.10107 D10 0.00196 -0.00001 0.00068 -0.00039 0.00029 0.00224 D11 0.00372 -0.00002 -0.00079 -0.00028 -0.00107 0.00265 D12 3.10534 -0.00006 0.00040 0.00032 0.00063 3.10597 D13 3.11905 -0.00006 0.00133 0.00162 0.00292 3.12197 D14 -0.03264 -0.00001 0.00230 0.00115 0.00342 -0.02921 D15 0.02360 0.00000 0.00176 0.00077 0.00254 0.02614 D16 -3.12809 0.00005 0.00273 0.00031 0.00305 -3.12504 D17 -0.01819 0.00001 0.00010 -0.00041 -0.00033 -0.01851 D18 3.11537 -0.00001 -0.00016 -0.00017 -0.00034 3.11503 D19 -3.11144 0.00006 -0.00126 -0.00112 -0.00235 -3.11380 D20 0.02212 0.00003 -0.00151 -0.00089 -0.00237 0.01975 D21 0.16041 0.00030 0.00520 0.00068 0.00610 0.16651 D22 -3.02482 0.00026 0.00646 0.00132 0.00794 -3.01688 D23 0.00504 0.00000 -0.00049 0.00059 0.00012 0.00516 D24 3.12886 -0.00002 0.00206 -0.00012 0.00194 3.13080 D25 -3.12851 0.00002 -0.00023 0.00035 0.00013 -3.12838 D26 -0.00469 0.00001 0.00231 -0.00035 0.00196 -0.00273 D27 0.02206 0.00000 0.00153 -0.00010 0.00143 0.02349 D28 3.14064 0.00006 -0.00455 0.00172 -0.00283 3.13781 D29 -3.10181 0.00001 -0.00101 0.00060 -0.00040 -3.10221 D30 0.01677 0.00007 -0.00709 0.00242 -0.00467 0.01211 D31 -0.03581 0.00001 -0.00211 -0.00058 -0.00271 -0.03851 D32 3.11592 -0.00004 -0.00309 -0.00011 -0.00321 3.11270 D33 3.12664 -0.00002 0.00347 -0.00223 0.00124 3.12787 D34 -0.00482 -0.00007 0.00249 -0.00176 0.00073 -0.00410 D35 0.44277 -0.00021 0.03640 0.00965 0.04605 0.48883 D36 -2.78318 0.00007 0.04025 0.00909 0.04934 -2.73384 D37 -2.72098 -0.00015 0.03053 0.01140 0.04193 -2.67905 D38 0.33625 0.00012 0.03438 0.01084 0.04522 0.38148 D39 -0.02493 0.00008 0.00807 0.00139 0.00946 -0.01546 D40 3.05762 0.00022 0.00404 -0.00132 0.00272 3.06034 D41 -3.08109 -0.00020 0.00419 0.00197 0.00616 -3.07493 D42 0.00145 -0.00006 0.00016 -0.00074 -0.00058 0.00087 D43 2.53755 -0.00007 0.00026 -0.01371 -0.01344 2.52411 D44 -0.65207 0.00062 0.01186 -0.01167 0.00018 -0.65189 D45 -0.54598 -0.00021 0.00427 -0.01106 -0.00678 -0.55277 D46 2.54758 0.00048 0.01587 -0.00903 0.00684 2.55442 D47 2.79206 0.00033 0.00931 0.00584 0.01516 2.80722 D48 -0.38037 0.00038 0.01226 0.00609 0.01836 -0.36201 D49 -0.30369 -0.00028 -0.00169 0.00394 0.00224 -0.30145 D50 2.80707 -0.00023 0.00126 0.00418 0.00544 2.81251 D51 3.12680 0.00005 0.00205 -0.00018 0.00187 3.12867 D52 -0.01555 0.00007 0.00230 0.00009 0.00238 -0.01316 D53 0.01518 -0.00001 -0.00086 -0.00043 -0.00129 0.01389 D54 -3.12716 0.00001 -0.00062 -0.00016 -0.00077 -3.12794 D55 -3.11245 -0.00006 -0.00265 -0.00022 -0.00287 -3.11532 D56 0.00185 -0.00001 -0.00219 0.00030 -0.00189 -0.00004 D57 -0.00212 -0.00001 0.00033 0.00003 0.00036 -0.00177 D58 3.11218 0.00004 0.00079 0.00055 0.00134 3.11352 D59 -0.01522 0.00004 0.00127 0.00061 0.00188 -0.01335 D60 3.13018 0.00000 -0.00036 0.00031 -0.00005 3.13013 D61 3.12715 0.00002 0.00101 0.00033 0.00135 3.12849 D62 -0.01064 -0.00002 -0.00061 0.00003 -0.00058 -0.01122 D63 0.00216 -0.00004 -0.00115 -0.00039 -0.00154 0.00062 D64 -3.13582 -0.00004 -0.00170 -0.00042 -0.00212 -3.13794 D65 3.13995 -0.00001 0.00047 -0.00009 0.00038 3.14033 D66 0.00196 0.00000 -0.00008 -0.00012 -0.00020 0.00176 D67 0.01086 0.00003 0.00062 -0.00001 0.00061 0.01147 D68 -3.12945 0.00000 0.00039 -0.00030 0.00009 -3.12936 D69 -3.13434 0.00002 0.00117 0.00002 0.00119 -3.13315 D70 0.00854 -0.00001 0.00095 -0.00027 0.00067 0.00921 D71 -0.01085 0.00000 -0.00021 0.00019 -0.00002 -0.01087 D72 -3.12522 -0.00006 -0.00071 -0.00034 -0.00106 -3.12627 D73 3.12946 0.00003 0.00001 0.00048 0.00049 3.12996 D74 0.01510 -0.00003 -0.00049 -0.00005 -0.00054 0.01455 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.197466 0.001800 NO RMS Displacement 0.050679 0.001200 NO Predicted change in Energy=-5.498882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309714 1.077913 0.370382 2 8 0 0.233217 0.608436 1.711541 3 6 0 1.491946 0.162656 2.014832 4 6 0 2.261692 0.136046 0.861599 5 6 0 3.556683 -0.317022 0.869851 6 6 0 4.083198 -0.732694 2.096179 7 6 0 3.325675 -0.697027 3.268377 8 6 0 1.982314 -0.257259 3.218968 9 1 0 1.362909 -0.244042 4.106649 10 6 0 3.804100 -1.119295 4.589808 11 6 0 5.014462 -1.161593 5.168801 12 6 0 6.341916 -0.788735 4.623288 13 6 0 7.314845 -0.167536 5.582983 14 6 0 8.666798 -0.177271 5.243965 15 6 0 9.602444 0.396703 6.088397 16 6 0 9.192174 0.999935 7.272549 17 6 0 7.845929 1.026617 7.609218 18 6 0 6.908992 0.438638 6.769934 19 1 0 5.858433 0.474762 7.030280 20 1 0 7.524764 1.505943 8.525211 21 1 0 9.923286 1.451942 7.931620 22 1 0 10.652694 0.377435 5.826098 23 1 0 8.961335 -0.641710 4.311524 24 8 0 6.678633 -0.990885 3.475029 25 1 0 5.033531 -1.460614 6.210961 26 1 0 2.987385 -1.394492 5.253947 27 1 0 5.094271 -1.104133 2.138531 28 1 0 4.143086 -0.357703 -0.037737 29 8 0 1.512726 0.565409 -0.195297 30 1 0 -0.542277 0.703509 -0.193212 31 1 0 0.349543 2.171367 0.369894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423013 0.000000 3 C 2.222518 1.369344 0.000000 4 C 2.222302 2.249503 1.386782 0.000000 5 C 3.569051 3.551104 2.409193 1.371984 0.000000 6 C 4.527235 4.094988 2.742783 2.365752 1.397813 7 C 4.543656 3.700172 2.381805 2.760191 2.439405 8 C 3.562965 2.465990 1.366284 2.406227 2.828526 9 H 4.100790 2.781990 2.134889 3.388602 3.910860 10 C 5.902713 4.901090 3.690522 4.225452 3.813520 11 C 7.083422 6.160029 4.910120 5.273861 4.617293 12 C 7.613084 6.909889 5.588506 5.626167 4.697693 13 C 8.820103 8.108000 6.837169 6.922282 6.029904 14 C 9.755417 9.177181 7.875363 7.767154 6.727977 15 C 10.932273 10.343313 9.079036 9.015210 8.018345 16 C 11.249182 10.551825 9.361524 9.480410 8.630624 17 C 10.449781 9.639028 8.509799 8.803817 8.100745 18 C 9.214847 8.377479 7.213289 7.523123 6.827882 19 H 8.689437 7.742733 6.657202 7.148699 6.623886 20 H 10.896852 10.019894 8.976878 9.397207 8.813251 21 H 12.236543 11.545489 10.380661 10.507940 9.671165 22 H 11.714638 11.204840 9.924272 9.752611 8.683318 23 H 9.661276 9.192542 7.855799 7.575758 6.415669 24 O 7.381185 6.871034 5.510405 5.254461 4.121604 25 H 7.929119 6.897011 5.725847 6.232824 5.658298 26 H 6.093596 4.913838 3.892674 4.707642 4.550312 27 H 5.547943 5.171563 3.820577 3.345460 2.143192 28 H 4.113672 4.390953 3.392986 2.142950 1.081313 29 O 1.424743 2.296742 2.246623 1.364673 2.467992 30 H 1.087983 2.058765 3.050582 3.049079 4.355808 31 H 1.094179 2.063081 2.836516 2.835598 4.089961 6 7 8 9 10 6 C 0.000000 7 C 1.396124 0.000000 8 C 2.429075 1.414375 0.000000 9 H 3.417710 2.181821 1.082504 0.000000 10 C 2.538807 1.467440 2.437460 2.637977 0.000000 11 C 3.239169 2.584460 3.716664 3.912021 1.342385 12 C 3.389871 3.307855 4.610933 5.035287 2.559472 13 C 4.787562 4.642331 5.833738 6.132777 3.770619 14 C 5.588062 5.718451 6.984936 7.392208 4.996114 15 C 6.904739 6.967538 8.168701 8.498695 6.177768 16 C 7.476526 7.302663 8.366250 8.536263 6.381189 17 C 6.902675 6.499734 7.436707 7.477440 5.482532 18 C 5.585796 5.137197 6.112756 6.190167 4.101275 19 H 5.380963 4.684001 5.485094 5.410548 3.566119 20 H 7.628127 7.079528 7.872982 7.781683 6.018522 21 H 8.540001 8.360165 9.390925 9.528211 7.431245 22 H 7.635637 7.834641 9.076091 9.467990 7.118416 23 H 5.358382 5.731656 7.074476 7.611583 5.186772 24 O 2.950284 3.372149 4.760167 5.404964 3.085800 25 H 4.285374 3.486923 4.439596 4.402458 2.063040 26 H 3.407386 2.131521 2.538623 2.297553 1.088043 27 H 1.077975 2.137808 3.401296 4.305381 2.770114 28 H 2.167441 3.422527 3.909622 4.991816 4.702032 29 O 3.680117 4.108232 3.543233 4.379999 5.566494 30 H 5.357146 5.376352 4.351967 4.797541 6.714976 31 H 5.035257 5.048391 4.084285 4.563382 6.369466 11 12 13 14 15 11 C 0.000000 12 C 1.482816 0.000000 13 C 2.539972 1.501164 0.000000 14 C 3.783398 2.482782 1.393845 0.000000 15 C 4.931888 3.766013 2.409755 1.384899 0.000000 16 C 5.152789 4.282744 2.782443 2.403536 1.390837 17 C 4.331409 3.804384 2.411158 2.778056 2.407288 18 C 2.951882 2.536949 1.393204 2.407864 2.778658 19 H 2.618215 2.761122 2.151361 3.391605 3.861458 20 H 4.968184 4.678641 3.391357 3.860573 3.388987 21 H 6.209693 5.365809 3.865588 3.384758 2.148008 22 H 5.881352 4.624879 3.390771 2.142512 1.082680 23 H 4.072224 2.642001 2.133630 1.082544 2.155597 24 O 2.380646 1.213566 2.350774 2.782787 4.159779 25 H 1.084377 2.164255 2.696442 3.972742 4.933520 26 H 2.042188 3.466634 4.510055 5.808396 6.903890 27 H 3.031866 2.798234 4.203857 4.823457 6.178800 28 H 5.339811 5.171634 6.456680 6.956501 8.240343 29 O 6.634624 6.955109 8.221333 9.017643 10.244843 30 H 7.944001 8.533322 9.790686 10.730598 11.936001 31 H 7.476604 7.922253 9.009007 9.922167 11.021202 16 17 18 19 20 16 C 0.000000 17 C 1.387961 0.000000 18 C 2.404288 1.388513 0.000000 19 H 3.383538 2.142394 1.082940 0.000000 20 H 2.146034 1.082563 2.144601 2.464713 0.000000 21 H 1.083148 2.144821 3.385597 4.276719 2.471472 22 H 2.147753 3.388050 3.861331 4.944134 4.282836 23 H 3.393516 3.860341 3.379800 4.273891 4.942803 24 O 4.970152 4.745990 3.599028 3.932005 5.696879 25 H 4.947281 4.006373 2.727080 2.257749 4.512478 26 H 6.950356 5.917307 4.586675 3.859066 6.300913 27 H 6.897685 6.483837 5.207999 5.196736 7.315017 28 H 8.987589 8.608328 7.391129 7.320675 9.393242 29 O 10.720609 10.061443 8.811935 8.432221 10.633741 30 H 12.271308 11.460555 10.201813 9.654028 11.905123 31 H 11.278787 10.483991 9.326802 8.808353 10.882821 21 22 23 24 25 21 H 0.000000 22 H 2.473828 0.000000 23 H 4.291132 2.488630 0.000000 24 O 6.029625 4.815909 2.456090 0.000000 25 H 5.945869 5.924655 4.439157 3.226815 0.000000 26 H 7.961083 7.888221 6.094499 4.117373 2.259859 27 H 7.963214 6.832953 4.459812 2.075874 4.088454 28 H 10.009804 8.792041 6.497097 4.378292 6.407459 29 O 11.729033 10.946759 8.789218 6.525330 7.585577 30 H 13.270307 12.714786 10.602873 8.274570 8.762791 31 H 12.221040 11.795901 9.879920 7.726518 8.321604 26 27 28 29 30 26 H 0.000000 27 H 3.772147 0.000000 28 H 5.514752 2.489589 0.000000 29 O 5.975792 4.589291 2.792087 0.000000 30 H 6.821412 6.362018 4.806555 2.059640 0.000000 31 H 6.597540 6.030707 4.577480 2.061925 1.807495 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.494536 -0.181133 1.056997 2 8 0 -4.736618 -1.220256 0.448104 3 6 0 -3.549867 -0.641834 0.084577 4 6 0 -3.639767 0.732955 0.242809 5 6 0 -2.603565 1.566469 -0.094653 6 6 0 -1.437104 0.973462 -0.586174 7 6 0 -1.326031 -0.410114 -0.736309 8 6 0 -2.425566 -1.238554 -0.412018 9 1 0 -2.377679 -2.311994 -0.543350 10 6 0 -0.139879 -1.106057 -1.248255 11 6 0 1.173348 -0.827821 -1.244305 12 6 0 1.892985 0.350667 -0.703904 13 6 0 3.244656 0.097457 -0.101938 14 6 0 4.111907 1.179323 0.040353 15 6 0 5.364221 1.000747 0.604060 16 6 0 5.754369 -0.259229 1.045278 17 6 0 4.890105 -1.338079 0.920518 18 6 0 3.639993 -1.162458 0.342293 19 1 0 2.964004 -2.004528 0.260342 20 1 0 5.188795 -2.316714 1.274074 21 1 0 6.732433 -0.398634 1.489311 22 1 0 6.038661 1.841911 0.702888 23 1 0 3.781975 2.152889 -0.299081 24 8 0 1.463528 1.484428 -0.757707 25 1 0 1.824176 -1.596838 -1.645441 26 1 0 -0.382583 -2.083636 -1.659681 27 1 0 -0.606128 1.598332 -0.870863 28 1 0 -2.689569 2.639397 0.008631 29 8 0 -4.879907 1.056853 0.711288 30 1 0 -6.511045 -0.200035 0.669626 31 1 0 -5.470680 -0.303147 2.144090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106212 0.1411577 0.1356495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.4564613689 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.13D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.15D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000894 -0.000219 -0.000794 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466456601 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072842 0.000326359 0.000127853 2 8 0.000062671 -0.000501968 -0.000145389 3 6 -0.000017394 0.000223488 0.000013995 4 6 0.000015449 0.000251084 -0.000025437 5 6 -0.000091538 0.000049554 -0.000014713 6 6 0.000011610 -0.000028753 -0.000071805 7 6 0.000126960 -0.000053305 0.000048658 8 6 -0.000112668 0.000070206 0.000001939 9 1 -0.000006474 0.000001880 -0.000000066 10 6 -0.000080702 -0.000007036 -0.000098558 11 6 0.000107101 0.000089117 0.000067650 12 6 -0.000081503 -0.000142897 0.000078507 13 6 -0.000039508 0.000014228 -0.000008583 14 6 0.000088830 0.000037814 0.000007947 15 6 0.000001076 -0.000069905 -0.000092557 16 6 -0.000046069 0.000023568 0.000048784 17 6 0.000054736 0.000007877 0.000008079 18 6 -0.000008952 -0.000015472 -0.000033352 19 1 -0.000015733 0.000011764 0.000000709 20 1 0.000005761 0.000001077 0.000010640 21 1 0.000019064 0.000009233 -0.000007765 22 1 0.000009175 -0.000003343 -0.000002796 23 1 -0.000016291 -0.000018893 -0.000015998 24 8 0.000085608 0.000019215 -0.000055827 25 1 -0.000020531 0.000015605 0.000019801 26 1 -0.000014229 -0.000008485 0.000023993 27 1 -0.000035433 0.000019453 0.000015816 28 1 0.000002031 -0.000002873 -0.000018565 29 8 -0.000137645 -0.000507742 0.000110599 30 1 0.000055650 0.000111261 0.000009946 31 1 0.000006105 0.000077890 -0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507742 RMS 0.000104273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205700 RMS 0.000057346 Search for a local minimum. Step number 23 out of a maximum of 170 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 12 13 14 15 16 17 18 19 20 22 23 DE= -5.19D-05 DEPred=-5.50D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 6.3329D-01 3.0525D-01 Trust test= 9.44D-01 RLast= 1.02D-01 DXMaxT set to 3.77D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00218 0.00368 0.00856 0.01637 Eigenvalues --- 0.01674 0.01915 0.01974 0.02127 0.02149 Eigenvalues --- 0.02169 0.02202 0.02217 0.02226 0.02230 Eigenvalues --- 0.02231 0.02250 0.02252 0.02269 0.02291 Eigenvalues --- 0.02308 0.02343 0.02419 0.02458 0.02869 Eigenvalues --- 0.06037 0.08592 0.09989 0.11880 0.12192 Eigenvalues --- 0.15503 0.15841 0.15885 0.15980 0.15998 Eigenvalues --- 0.16001 0.16009 0.16019 0.16032 0.16144 Eigenvalues --- 0.21541 0.21935 0.22066 0.22468 0.23430 Eigenvalues --- 0.23619 0.24035 0.24571 0.24758 0.24828 Eigenvalues --- 0.25062 0.26680 0.28995 0.31710 0.33930 Eigenvalues --- 0.34520 0.34702 0.34841 0.35494 0.35514 Eigenvalues --- 0.35617 0.35630 0.35702 0.35721 0.35793 Eigenvalues --- 0.35959 0.36391 0.36531 0.38540 0.40265 Eigenvalues --- 0.40888 0.42316 0.42564 0.42972 0.45055 Eigenvalues --- 0.45834 0.46361 0.47259 0.48020 0.48615 Eigenvalues --- 0.48836 0.49305 0.50836 0.52033 0.52750 Eigenvalues --- 0.93768 0.98793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.14943590D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92325 -0.04833 0.10265 0.30992 -0.28750 Iteration 1 RMS(Cart)= 0.00670043 RMS(Int)= 0.00020291 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00020219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68911 -0.00003 -0.00027 -0.00004 -0.00017 2.68893 R2 2.69237 -0.00001 -0.00024 0.00009 0.00000 2.69237 R3 2.05599 -0.00009 -0.00018 -0.00006 -0.00025 2.05574 R4 2.06770 0.00007 0.00024 0.00005 0.00029 2.06799 R5 2.58769 -0.00016 0.00030 -0.00010 0.00014 2.58782 R6 2.62064 -0.00008 0.00013 0.00009 0.00012 2.62076 R7 2.58190 -0.00006 0.00001 -0.00011 -0.00006 2.58185 R8 2.59267 -0.00005 0.00002 -0.00008 -0.00002 2.59265 R9 2.57886 -0.00015 0.00027 -0.00005 0.00016 2.57901 R10 2.64148 0.00005 -0.00002 0.00007 0.00000 2.64149 R11 2.04339 0.00002 0.00006 0.00003 0.00009 2.04347 R12 2.63829 0.00005 0.00031 -0.00002 0.00020 2.63849 R13 2.03708 -0.00004 0.00005 -0.00003 0.00001 2.03709 R14 2.67278 0.00009 -0.00002 0.00020 0.00014 2.67292 R15 2.77306 0.00001 -0.00005 -0.00008 -0.00012 2.77294 R16 2.04564 0.00000 -0.00001 -0.00001 -0.00002 2.04562 R17 2.53674 0.00012 -0.00008 0.00016 0.00008 2.53682 R18 2.05610 0.00003 -0.00002 0.00009 0.00007 2.05617 R19 2.80212 -0.00002 0.00022 -0.00024 -0.00002 2.80210 R20 2.04918 0.00001 0.00002 0.00008 0.00011 2.04928 R21 2.83679 0.00000 -0.00004 0.00007 0.00003 2.83682 R22 2.29331 0.00007 -0.00004 0.00012 0.00009 2.29339 R23 2.63399 0.00005 0.00001 0.00014 0.00015 2.63413 R24 2.63277 0.00001 0.00005 -0.00004 0.00001 2.63279 R25 2.61708 -0.00004 0.00003 -0.00012 -0.00008 2.61700 R26 2.04571 0.00001 -0.00005 0.00009 0.00004 2.04575 R27 2.62830 0.00008 -0.00001 0.00020 0.00018 2.62848 R28 2.04597 0.00000 -0.00003 0.00004 0.00001 2.04597 R29 2.62287 -0.00001 0.00003 -0.00003 -0.00001 2.62286 R30 2.04685 0.00001 0.00001 0.00005 0.00006 2.04691 R31 2.62391 0.00004 -0.00001 0.00009 0.00007 2.62398 R32 2.04575 0.00002 -0.00002 0.00008 0.00006 2.04581 R33 2.04646 0.00002 -0.00003 0.00011 0.00008 2.04654 A1 1.87645 -0.00012 -0.00175 -0.00015 -0.00065 1.87580 A2 1.90984 0.00000 0.00099 -0.00028 0.00040 1.91025 A3 1.90930 0.00012 -0.00007 0.00031 -0.00005 1.90925 A4 1.90896 -0.00005 0.00053 -0.00006 0.00016 1.90912 A5 1.90558 0.00010 -0.00004 0.00010 -0.00023 1.90535 A6 1.95215 -0.00004 0.00022 0.00008 0.00033 1.95247 A7 1.84080 0.00003 -0.00251 0.00015 -0.00104 1.83975 A8 1.90952 0.00000 -0.00071 -0.00005 -0.00028 1.90924 A9 2.24614 -0.00003 0.00057 -0.00002 0.00017 2.24631 A10 2.12679 0.00003 0.00007 0.00008 0.00010 2.12688 A11 2.12380 0.00002 0.00007 -0.00004 -0.00003 2.12377 A12 1.91067 -0.00001 -0.00074 -0.00004 -0.00029 1.91038 A13 2.24796 -0.00001 0.00059 0.00008 0.00028 2.24824 A14 2.04768 0.00001 -0.00012 0.00002 -0.00001 2.04767 A15 2.11677 -0.00001 0.00007 0.00002 0.00004 2.11681 A16 2.11871 0.00000 0.00005 -0.00004 -0.00004 2.11868 A17 2.12308 -0.00002 0.00004 0.00003 0.00004 2.12312 A18 2.08315 0.00002 0.00005 0.00016 0.00023 2.08338 A19 2.07685 -0.00001 -0.00010 -0.00020 -0.00028 2.07658 A20 2.08743 -0.00005 0.00003 -0.00005 -0.00006 2.08738 A21 2.17952 0.00020 -0.00001 0.00054 0.00055 2.18007 A22 2.01594 -0.00015 0.00000 -0.00047 -0.00046 2.01548 A23 2.05696 0.00001 -0.00011 -0.00003 -0.00004 2.05691 A24 2.11016 -0.00001 0.00000 0.00005 0.00000 2.11016 A25 2.11603 0.00000 0.00011 -0.00002 0.00004 2.11607 A26 2.33426 0.00019 -0.00014 0.00041 0.00027 2.33453 A27 1.95813 -0.00009 0.00007 -0.00016 -0.00009 1.95804 A28 1.98839 -0.00010 0.00004 -0.00028 -0.00024 1.98814 A29 2.26605 0.00012 0.00050 -0.00007 0.00043 2.26648 A30 2.02536 -0.00008 0.00011 -0.00021 -0.00010 2.02526 A31 1.99014 -0.00004 -0.00063 0.00035 -0.00028 1.98986 A32 2.03652 -0.00002 -0.00027 0.00009 -0.00018 2.03634 A33 2.15868 0.00010 0.00011 0.00009 0.00020 2.15887 A34 2.08748 -0.00008 0.00015 -0.00017 -0.00002 2.08746 A35 2.06037 -0.00001 0.00014 -0.00001 0.00013 2.06050 A36 2.13637 0.00000 -0.00011 -0.00007 -0.00018 2.13619 A37 2.08611 0.00001 -0.00002 0.00007 0.00005 2.08616 A38 2.09914 0.00000 0.00005 -0.00005 0.00000 2.09913 A39 2.06735 -0.00002 -0.00003 -0.00011 -0.00014 2.06721 A40 2.11670 0.00002 -0.00001 0.00016 0.00015 2.11684 A41 2.09393 -0.00001 -0.00003 -0.00002 -0.00005 2.09388 A42 2.09471 0.00001 -0.00005 0.00010 0.00006 2.09477 A43 2.09455 -0.00001 0.00007 -0.00008 -0.00001 2.09453 A44 2.09552 0.00001 -0.00002 0.00007 0.00005 2.09556 A45 2.09433 -0.00001 0.00004 -0.00008 -0.00004 2.09428 A46 2.09334 0.00000 -0.00002 0.00002 0.00000 2.09333 A47 2.09409 0.00000 0.00006 -0.00006 -0.00001 2.09409 A48 2.09614 0.00000 -0.00007 0.00006 -0.00001 2.09613 A49 2.09295 0.00000 0.00002 0.00000 0.00002 2.09297 A50 2.09745 -0.00001 -0.00003 -0.00001 -0.00004 2.09740 A51 2.09662 0.00001 -0.00004 0.00000 -0.00003 2.09659 A52 2.08882 0.00000 0.00008 0.00000 0.00008 2.08889 A53 1.84325 0.00003 -0.00247 0.00005 -0.00110 1.84215 D1 0.27086 0.00021 0.00997 0.00003 0.01000 0.28086 D2 2.34250 0.00007 0.01014 -0.00029 0.01004 2.35253 D3 -1.79644 0.00009 0.01102 -0.00017 0.01067 -1.78576 D4 -0.27003 -0.00020 -0.00994 -0.00021 -0.01014 -0.28017 D5 -2.34223 -0.00010 -0.01040 0.00025 -0.01034 -2.35257 D6 1.79966 -0.00008 -0.01101 0.00013 -0.01070 1.78896 D7 -0.17008 -0.00014 -0.00602 0.00016 -0.00607 -0.17614 D8 3.01272 -0.00010 -0.00538 -0.00013 -0.00564 3.00708 D9 -3.10107 0.00005 0.00119 -0.00044 0.00083 -3.10024 D10 0.00224 0.00000 0.00010 -0.00032 -0.00022 0.00203 D11 0.00265 0.00000 0.00063 -0.00018 0.00045 0.00310 D12 3.10597 -0.00004 -0.00046 -0.00006 -0.00060 3.10537 D13 3.12197 -0.00005 -0.00112 0.00025 -0.00089 3.12108 D14 -0.02921 -0.00003 -0.00103 0.00050 -0.00055 -0.02977 D15 0.02614 0.00000 -0.00037 -0.00006 -0.00041 0.02573 D16 -3.12504 0.00001 -0.00028 0.00019 -0.00008 -3.12512 D17 -0.01851 0.00000 -0.00037 0.00014 -0.00024 -0.01875 D18 3.11503 -0.00002 -0.00038 -0.00001 -0.00041 3.11462 D19 -3.11380 0.00005 0.00103 0.00000 0.00105 -3.11275 D20 0.01975 0.00004 0.00101 -0.00015 0.00088 0.02063 D21 0.16651 0.00014 0.00586 0.00033 0.00639 0.17289 D22 -3.01688 0.00009 0.00463 0.00045 0.00523 -3.01165 D23 0.00516 0.00000 -0.00012 0.00013 0.00002 0.00518 D24 3.13080 0.00000 -0.00027 0.00015 -0.00012 3.13068 D25 -3.12838 0.00001 -0.00011 0.00029 0.00019 -3.12819 D26 -0.00273 0.00001 -0.00026 0.00030 0.00005 -0.00268 D27 0.02349 0.00000 0.00037 -0.00037 0.00000 0.02349 D28 3.13781 -0.00001 0.00129 0.00044 0.00173 3.13953 D29 -3.10221 0.00000 0.00052 -0.00039 0.00013 -3.10208 D30 0.01211 -0.00001 0.00144 0.00042 0.00186 0.01397 D31 -0.03851 0.00000 -0.00012 0.00032 0.00020 -0.03832 D32 3.11270 -0.00002 -0.00021 0.00008 -0.00014 3.11256 D33 3.12787 0.00000 -0.00096 -0.00042 -0.00139 3.12648 D34 -0.00410 -0.00002 -0.00105 -0.00067 -0.00173 -0.00582 D35 0.48883 0.00000 -0.00339 -0.00170 -0.00509 0.48374 D36 -2.73384 -0.00002 -0.00402 -0.00226 -0.00628 -2.74012 D37 -2.67905 -0.00001 -0.00250 -0.00092 -0.00342 -2.68246 D38 0.38148 -0.00003 -0.00312 -0.00148 -0.00461 0.37686 D39 -0.01546 -0.00006 -0.00062 -0.00253 -0.00315 -0.01861 D40 3.06034 -0.00005 -0.00093 -0.00113 -0.00205 3.05829 D41 -3.07493 -0.00004 0.00001 -0.00196 -0.00195 -3.07688 D42 0.00087 -0.00003 -0.00029 -0.00056 -0.00085 0.00002 D43 2.52411 -0.00002 -0.00628 0.00279 -0.00349 2.52062 D44 -0.65189 0.00000 -0.00667 0.00311 -0.00357 -0.65546 D45 -0.55277 -0.00003 -0.00601 0.00143 -0.00458 -0.55734 D46 2.55442 -0.00001 -0.00640 0.00175 -0.00465 2.54977 D47 2.80722 0.00001 0.00101 0.00008 0.00109 2.80830 D48 -0.36201 0.00001 0.00117 -0.00036 0.00081 -0.36120 D49 -0.30145 -0.00001 0.00139 -0.00024 0.00115 -0.30029 D50 2.81251 -0.00001 0.00155 -0.00067 0.00088 2.81339 D51 3.12867 0.00000 0.00003 -0.00023 -0.00020 3.12847 D52 -0.01316 0.00000 -0.00025 0.00005 -0.00020 -0.01336 D53 0.01389 0.00000 -0.00012 0.00019 0.00007 0.01397 D54 -3.12794 0.00000 -0.00041 0.00048 0.00007 -3.12787 D55 -3.11532 0.00000 -0.00015 0.00031 0.00016 -3.11517 D56 -0.00004 0.00000 0.00005 0.00013 0.00018 0.00014 D57 -0.00177 0.00000 0.00001 -0.00013 -0.00012 -0.00188 D58 3.11352 0.00000 0.00021 -0.00031 -0.00009 3.11343 D59 -0.01335 0.00000 0.00011 -0.00019 -0.00008 -0.01342 D60 3.13013 0.00000 0.00014 -0.00003 0.00011 3.13024 D61 3.12849 0.00000 0.00040 -0.00048 -0.00007 3.12842 D62 -0.01122 0.00000 0.00044 -0.00033 0.00011 -0.01111 D63 0.00062 0.00000 0.00001 0.00012 0.00013 0.00075 D64 -3.13794 0.00001 0.00003 0.00015 0.00018 -3.13776 D65 3.14033 0.00000 -0.00002 -0.00003 -0.00006 3.14028 D66 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D67 0.01147 0.00000 -0.00012 -0.00006 -0.00017 0.01130 D68 -3.12936 0.00000 -0.00027 0.00000 -0.00027 -3.12963 D69 -3.13315 -0.00001 -0.00014 -0.00009 -0.00023 -3.13337 D70 0.00921 0.00000 -0.00030 -0.00003 -0.00033 0.00888 D71 -0.01087 0.00000 0.00010 0.00007 0.00017 -0.01070 D72 -3.12627 0.00000 -0.00009 0.00024 0.00015 -3.12613 D73 3.12996 0.00000 0.00026 0.00001 0.00027 3.13023 D74 0.01455 0.00000 0.00006 0.00018 0.00025 0.01480 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.027970 0.001800 NO RMS Displacement 0.006704 0.001200 NO Predicted change in Energy=-1.078238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312036 1.081438 0.374289 2 8 0 0.231658 0.600950 1.711218 3 6 0 1.491486 0.158588 2.015274 4 6 0 2.262815 0.137774 0.862902 5 6 0 3.559014 -0.311789 0.871409 6 6 0 4.085144 -0.729672 2.097152 7 6 0 3.326061 -0.699592 3.268623 8 6 0 1.981497 -0.263329 3.218821 9 1 0 1.360876 -0.254556 4.105695 10 6 0 3.803981 -1.122364 4.590002 11 6 0 5.014091 -1.165511 5.169558 12 6 0 6.342724 -0.796799 4.624122 13 6 0 7.314406 -0.170960 5.582089 14 6 0 8.666928 -0.182345 5.245080 15 6 0 9.601282 0.395932 6.087933 16 6 0 9.189151 1.005245 7.268434 17 6 0 7.842422 1.033510 7.603023 18 6 0 6.906714 0.441264 6.765306 19 1 0 5.855706 0.478686 7.023820 20 1 0 7.519916 1.517313 8.516223 21 1 0 9.919277 1.460788 7.926212 22 1 0 10.651921 0.375508 5.827276 23 1 0 8.962707 -0.651535 4.315391 24 8 0 6.681410 -1.005686 3.477601 25 1 0 5.032207 -1.462921 6.212255 26 1 0 2.986831 -1.396163 5.254244 27 1 0 5.097117 -1.098631 2.139885 28 1 0 4.146649 -0.348340 -0.035612 29 8 0 1.513283 0.567285 -0.193638 30 1 0 -0.540963 0.716449 -0.193690 31 1 0 0.358072 2.174765 0.383276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422922 0.000000 3 C 2.221618 1.369417 0.000000 4 C 2.221438 2.249394 1.386846 0.000000 5 C 3.568064 3.551010 2.409222 1.371974 0.000000 6 C 4.526005 4.094979 2.742767 2.365739 1.397814 7 C 4.542421 3.700304 2.381810 2.760284 2.439527 8 C 3.561862 2.466127 1.366254 2.406321 2.828649 9 H 4.099797 2.782183 2.134855 3.388676 3.910971 10 C 5.901073 4.900888 3.690216 4.225449 3.813787 11 C 7.081858 6.160533 4.910345 5.274027 4.617378 12 C 7.613019 6.912586 5.590471 5.627243 4.697567 13 C 8.816058 8.108317 6.836458 6.919871 6.026052 14 C 9.753255 9.179080 7.876220 7.766507 6.725811 15 C 10.927293 10.343477 9.078087 9.012252 8.013862 16 C 11.240027 10.549066 9.357701 9.474043 8.622932 17 C 10.438564 9.634533 8.504283 8.795658 8.091480 18 C 9.205688 8.374108 7.208842 7.516401 6.819986 19 H 8.678240 7.737480 6.650895 7.140168 6.614515 20 H 10.882767 10.013318 8.969417 9.386883 8.802133 21 H 12.225978 11.541899 10.376058 10.500578 9.662568 22 H 11.710962 11.206009 9.924313 9.750827 8.679996 23 H 9.662795 9.196829 7.859133 7.578341 6.416879 24 O 7.386173 6.877549 5.516270 5.260051 4.125904 25 H 7.926893 6.896678 5.725439 6.232763 5.658625 26 H 6.091552 4.912482 3.891559 4.707552 4.551099 27 H 5.546804 5.171559 3.820563 3.345542 2.143342 28 H 4.112972 4.390868 3.393080 2.143003 1.081359 29 O 1.424742 2.296121 2.246509 1.364755 2.468221 30 H 1.087853 2.058872 3.053126 3.051626 4.359074 31 H 1.094332 2.063081 2.830727 2.829738 4.082555 6 7 8 9 10 6 C 0.000000 7 C 1.396229 0.000000 8 C 2.429187 1.414446 0.000000 9 H 3.417838 2.181903 1.082494 0.000000 10 C 2.539205 1.467374 2.437114 2.637501 0.000000 11 C 3.239225 2.584585 3.716979 3.912496 1.342428 12 C 3.389211 3.308638 4.613000 5.038017 2.559760 13 C 4.783835 4.640956 5.833822 6.134431 3.769945 14 C 5.585854 5.718286 6.986220 7.394715 4.996100 15 C 6.900803 6.966138 8.168693 8.500394 6.177193 16 C 7.470139 7.299369 8.364145 8.536504 6.379716 17 C 6.894967 6.495244 7.433268 7.476688 5.480429 18 C 5.578889 5.133169 6.109973 6.189832 4.099247 19 H 5.372809 4.678563 5.480702 5.408937 3.563202 20 H 7.619126 7.073924 7.868116 7.779850 6.015919 21 H 8.533063 8.356487 9.388315 9.528116 7.429658 22 H 7.632680 7.833950 9.076806 9.470182 7.118199 23 H 5.358853 5.733220 7.077462 7.615078 5.187441 24 O 2.953374 3.375756 4.765211 5.409878 3.087174 25 H 4.285867 3.486915 4.439200 4.401865 2.063062 26 H 3.408479 2.131427 2.537116 2.294813 1.088080 27 H 1.077983 2.137737 3.401312 4.305389 2.770530 28 H 2.167459 3.422676 3.909788 4.991969 4.702429 29 O 3.680257 4.108332 3.543166 4.379831 5.566456 30 H 5.360979 5.380210 4.355227 4.800474 6.718890 31 H 5.026349 5.039455 4.076779 4.556711 6.359394 11 12 13 14 15 11 C 0.000000 12 C 1.482806 0.000000 13 C 2.539835 1.501179 0.000000 14 C 3.783588 2.482955 1.393923 0.000000 15 C 4.931920 3.766105 2.409781 1.384855 0.000000 16 C 5.152532 4.282743 2.782425 2.403550 1.390934 17 C 4.330924 3.804337 2.411167 2.778131 2.407403 18 C 2.951298 2.536839 1.393210 2.407972 2.778774 19 H 2.617248 2.760905 2.151380 3.391733 3.861615 20 H 4.967582 4.678605 3.391408 3.860681 3.389126 21 H 6.209463 5.365839 3.865601 3.384780 2.148094 22 H 5.881536 4.625047 3.390834 2.142510 1.082683 23 H 4.072510 2.642106 2.133629 1.082564 2.155660 24 O 2.380801 1.213612 2.350813 2.782832 4.159810 25 H 1.084434 2.164102 2.697166 3.973223 4.934291 26 H 2.042096 3.466743 4.509602 5.808351 6.903448 27 H 3.031548 2.795366 4.198298 4.819270 6.173192 28 H 5.339852 5.170782 6.451722 6.953142 8.234365 29 O 6.634917 6.956655 8.219310 9.017552 10.242228 30 H 7.947631 8.537353 9.790503 10.731883 11.934264 31 H 7.466220 7.913977 8.995591 9.911114 11.006556 16 17 18 19 20 16 C 0.000000 17 C 1.387958 0.000000 18 C 2.404315 1.388552 0.000000 19 H 3.383630 2.142510 1.082981 0.000000 20 H 2.146051 1.082594 2.144670 2.464875 0.000000 21 H 1.083178 2.144841 3.385657 4.276850 2.471486 22 H 2.147837 3.388146 3.861451 4.944294 4.282945 23 H 3.393621 3.860433 3.379852 4.273926 4.942928 24 O 4.970214 4.746091 3.599087 3.932024 5.697046 25 H 4.948489 4.007956 2.728655 2.259785 4.514284 26 H 6.949280 5.915813 4.585295 3.857059 6.299025 27 H 6.890069 6.475230 5.200041 5.188083 7.305532 28 H 8.978202 8.597500 7.382000 7.310296 9.380484 29 O 10.714163 10.053025 8.805219 8.423550 10.622801 30 H 12.265472 11.452965 10.196629 9.647090 11.894610 31 H 11.258824 10.461487 9.306988 8.786209 10.856753 21 22 23 24 25 21 H 0.000000 22 H 2.473890 0.000000 23 H 4.291266 2.488786 0.000000 24 O 6.029711 4.815977 2.455938 0.000000 25 H 5.947199 5.925303 4.439062 3.226029 0.000000 26 H 7.959924 7.888016 6.094835 4.118111 2.259603 27 H 7.955214 6.828307 4.458195 2.075597 4.089146 28 H 9.999341 8.787262 6.497505 4.381756 6.407991 29 O 11.721393 10.945451 8.792656 6.531598 7.585515 30 H 13.262861 12.714123 10.607683 8.282922 8.766186 31 H 12.199274 11.782944 9.873664 7.724941 8.310071 26 27 28 29 30 26 H 0.000000 27 H 3.773733 0.000000 28 H 5.515948 2.489802 0.000000 29 O 5.975441 4.589606 2.792482 0.000000 30 H 6.825573 6.366164 4.809623 2.059654 0.000000 31 H 6.586974 6.021573 4.571087 2.061876 1.807717 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.490399 -0.182527 1.061546 2 8 0 -4.738431 -1.218845 0.440824 3 6 0 -3.550162 -0.640893 0.081256 4 6 0 -3.637831 0.733265 0.246620 5 6 0 -2.600244 1.566792 -0.086485 6 6 0 -1.434643 0.974376 -0.580753 7 6 0 -1.325706 -0.408706 -0.737832 8 6 0 -2.426704 -1.237012 -0.417880 9 1 0 -2.380625 -2.309837 -0.554682 10 6 0 -0.140233 -1.104767 -1.251000 11 6 0 1.173241 -0.827482 -1.247706 12 6 0 1.894312 0.351429 -0.710176 13 6 0 3.243823 0.097138 -0.103797 14 6 0 4.113144 1.177539 0.037749 15 6 0 5.363381 0.997854 0.605590 16 6 0 5.749345 -0.261753 1.051818 17 6 0 4.883038 -1.339040 0.927752 18 6 0 3.634942 -1.162330 0.345423 19 1 0 2.957174 -2.003082 0.264092 20 1 0 5.178589 -2.317335 1.284960 21 1 0 6.725770 -0.401989 1.499259 22 1 0 6.039437 1.837780 0.703953 23 1 0 3.786248 2.150773 -0.305617 24 8 0 1.467923 1.486119 -0.769556 25 1 0 1.823352 -1.597553 -1.648137 26 1 0 -0.383579 -2.082390 -1.662039 27 1 0 -0.602517 1.599133 -0.862340 28 1 0 -2.684572 2.639387 0.021988 29 8 0 -4.878089 1.056507 0.715481 30 1 0 -6.510447 -0.199114 0.683854 31 1 0 -5.455892 -0.309319 2.147960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076503 0.1412320 0.1357672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.5021895529 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.12D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.10D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 0.000042 0.000164 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466466275 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130826 0.000298952 0.000123944 2 8 0.000014157 -0.000458048 -0.000157089 3 6 -0.000009794 0.000262659 -0.000017185 4 6 -0.000039361 0.000210775 -0.000006789 5 6 -0.000019234 0.000019580 -0.000020342 6 6 -0.000019248 -0.000021939 0.000016031 7 6 0.000051167 -0.000015356 -0.000009420 8 6 -0.000051739 0.000021469 -0.000002387 9 1 0.000002852 0.000009884 -0.000000574 10 6 -0.000002095 -0.000002164 0.000006269 11 6 0.000005415 0.000021785 0.000008650 12 6 0.000026941 -0.000036156 0.000050690 13 6 -0.000010576 0.000020009 -0.000007063 14 6 0.000031771 0.000000902 0.000007695 15 6 -0.000018132 -0.000014415 -0.000039500 16 6 -0.000014920 -0.000000380 0.000008907 17 6 0.000042451 0.000009860 0.000005652 18 6 0.000002038 -0.000029389 -0.000034329 19 1 0.000008323 0.000000425 -0.000002836 20 1 0.000008915 -0.000002503 -0.000010741 21 1 0.000007118 -0.000010107 -0.000014373 22 1 0.000004761 -0.000003756 -0.000000338 23 1 -0.000008518 -0.000006926 -0.000005339 24 8 -0.000026471 0.000014405 0.000000386 25 1 -0.000006432 0.000009057 -0.000006963 26 1 0.000005553 0.000000496 -0.000006121 27 1 -0.000014584 -0.000003057 -0.000015884 28 1 -0.000013644 0.000004584 0.000010894 29 8 -0.000149155 -0.000442007 0.000090031 30 1 0.000065741 0.000090719 0.000030005 31 1 -0.000004126 0.000050641 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458048 RMS 0.000089092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195941 RMS 0.000040866 Search for a local minimum. Step number 24 out of a maximum of 170 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 12 13 14 15 16 17 18 19 20 22 23 24 DE= -9.67D-06 DEPred=-1.08D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 6.3329D-01 9.4198D-02 Trust test= 8.97D-01 RLast= 3.14D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00135 0.00210 0.00363 0.00839 0.01327 Eigenvalues --- 0.01654 0.01838 0.01946 0.02113 0.02148 Eigenvalues --- 0.02175 0.02198 0.02210 0.02215 0.02227 Eigenvalues --- 0.02238 0.02243 0.02249 0.02263 0.02278 Eigenvalues --- 0.02302 0.02319 0.02333 0.02473 0.02846 Eigenvalues --- 0.05932 0.07656 0.09942 0.11798 0.11880 Eigenvalues --- 0.15506 0.15868 0.15895 0.15957 0.15993 Eigenvalues --- 0.15998 0.16013 0.16022 0.16029 0.16127 Eigenvalues --- 0.21333 0.21919 0.22064 0.22448 0.23296 Eigenvalues --- 0.23464 0.23734 0.24158 0.24604 0.24820 Eigenvalues --- 0.25033 0.26606 0.28183 0.31803 0.33833 Eigenvalues --- 0.34455 0.34649 0.34876 0.35454 0.35505 Eigenvalues --- 0.35519 0.35631 0.35715 0.35726 0.35731 Eigenvalues --- 0.35942 0.36382 0.36636 0.38463 0.40129 Eigenvalues --- 0.40674 0.42113 0.42517 0.42894 0.44918 Eigenvalues --- 0.45885 0.46326 0.46901 0.47916 0.48533 Eigenvalues --- 0.48924 0.49405 0.50754 0.51773 0.52382 Eigenvalues --- 0.89778 0.97803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.35671415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09470 -0.21280 -0.01513 0.06881 0.06442 Iteration 1 RMS(Cart)= 0.00585017 RMS(Int)= 0.00014116 Iteration 2 RMS(Cart)= 0.00005085 RMS(Int)= 0.00013566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68893 -0.00004 -0.00046 -0.00004 -0.00040 2.68853 R2 2.69237 -0.00005 -0.00047 0.00002 -0.00036 2.69201 R3 2.05574 -0.00010 -0.00051 -0.00005 -0.00056 2.05519 R4 2.06799 0.00005 0.00042 0.00003 0.00045 2.06844 R5 2.58782 -0.00014 0.00039 -0.00003 0.00032 2.58814 R6 2.62076 -0.00009 0.00029 0.00004 0.00026 2.62102 R7 2.58185 -0.00001 0.00001 -0.00005 0.00000 2.58184 R8 2.59265 -0.00003 -0.00002 -0.00005 -0.00004 2.59261 R9 2.57901 -0.00015 0.00046 -0.00009 0.00033 2.57935 R10 2.64149 0.00001 0.00001 0.00000 -0.00002 2.64146 R11 2.04347 -0.00001 0.00000 0.00000 0.00000 2.04347 R12 2.63849 -0.00001 0.00013 0.00002 0.00010 2.63859 R13 2.03709 -0.00001 0.00002 -0.00004 -0.00002 2.03707 R14 2.67292 0.00004 -0.00014 0.00022 0.00005 2.67297 R15 2.77294 0.00002 0.00012 -0.00004 0.00008 2.77301 R16 2.04562 -0.00001 0.00002 -0.00003 -0.00001 2.04560 R17 2.53682 0.00001 -0.00011 0.00018 0.00007 2.53689 R18 2.05617 -0.00001 0.00000 -0.00001 0.00000 2.05617 R19 2.80210 -0.00001 0.00017 -0.00021 -0.00005 2.80205 R20 2.04928 -0.00001 0.00002 -0.00007 -0.00006 2.04923 R21 2.83682 -0.00002 -0.00005 0.00008 0.00003 2.83685 R22 2.29339 -0.00001 -0.00005 0.00006 0.00000 2.29340 R23 2.63413 0.00000 -0.00010 0.00013 0.00003 2.63416 R24 2.63279 -0.00003 0.00005 -0.00003 0.00001 2.63280 R25 2.61700 -0.00003 0.00005 -0.00010 -0.00005 2.61695 R26 2.04575 0.00000 -0.00001 0.00000 -0.00001 2.04574 R27 2.62848 0.00000 -0.00006 0.00009 0.00002 2.62851 R28 2.04597 0.00000 -0.00001 0.00002 0.00001 2.04598 R29 2.62286 -0.00003 0.00003 -0.00006 -0.00003 2.62283 R30 2.04691 -0.00001 0.00001 -0.00002 -0.00002 2.04689 R31 2.62398 0.00002 -0.00006 0.00008 0.00002 2.62400 R32 2.04581 -0.00001 -0.00001 0.00000 -0.00001 2.04580 R33 2.04654 0.00000 0.00000 0.00000 0.00000 2.04653 A1 1.87580 -0.00007 -0.00202 0.00000 -0.00118 1.87462 A2 1.91025 -0.00003 0.00060 0.00025 0.00064 1.91089 A3 1.90925 0.00010 -0.00007 0.00011 -0.00014 1.90911 A4 1.90912 -0.00006 0.00068 -0.00030 0.00016 1.90929 A5 1.90535 0.00010 -0.00003 -0.00002 -0.00024 1.90511 A6 1.95247 -0.00003 0.00071 -0.00005 0.00068 1.95315 A7 1.83975 0.00000 -0.00335 -0.00001 -0.00248 1.83727 A8 1.90924 -0.00001 -0.00091 -0.00003 -0.00062 1.90862 A9 2.24631 0.00000 0.00072 0.00005 0.00051 2.24682 A10 2.12688 0.00001 0.00008 -0.00003 0.00001 2.12689 A11 2.12377 0.00002 0.00006 0.00001 0.00003 2.12380 A12 1.91038 0.00000 -0.00095 0.00003 -0.00060 1.90978 A13 2.24824 -0.00002 0.00081 -0.00005 0.00049 2.24872 A14 2.04767 0.00000 -0.00018 0.00004 -0.00007 2.04760 A15 2.11681 -0.00001 0.00012 -0.00001 0.00009 2.11690 A16 2.11868 0.00000 0.00005 -0.00004 -0.00002 2.11866 A17 2.12312 0.00000 0.00007 0.00003 0.00008 2.12320 A18 2.08338 -0.00001 -0.00009 0.00007 -0.00001 2.08337 A19 2.07658 0.00002 0.00002 -0.00009 -0.00006 2.07652 A20 2.08738 -0.00003 0.00015 -0.00011 0.00001 2.08739 A21 2.18007 0.00004 -0.00034 0.00041 0.00009 2.18016 A22 2.01548 -0.00001 0.00017 -0.00030 -0.00012 2.01537 A23 2.05691 0.00000 -0.00019 0.00006 -0.00007 2.05685 A24 2.11016 0.00000 0.00014 -0.00004 0.00006 2.11022 A25 2.11607 0.00000 0.00006 -0.00002 0.00001 2.11608 A26 2.33453 0.00004 -0.00032 0.00069 0.00038 2.33491 A27 1.95804 -0.00002 0.00015 -0.00033 -0.00018 1.95785 A28 1.98814 -0.00002 0.00019 -0.00035 -0.00016 1.98798 A29 2.26648 0.00000 -0.00009 0.00024 0.00015 2.26663 A30 2.02526 -0.00001 0.00014 -0.00033 -0.00019 2.02506 A31 1.98986 0.00001 -0.00006 0.00016 0.00010 1.98996 A32 2.03634 0.00004 -0.00008 0.00026 0.00018 2.03652 A33 2.15887 -0.00004 -0.00002 -0.00004 -0.00006 2.15881 A34 2.08746 -0.00001 0.00008 -0.00020 -0.00011 2.08735 A35 2.06050 -0.00001 0.00009 -0.00019 -0.00010 2.06040 A36 2.13619 0.00000 -0.00012 0.00027 0.00015 2.13634 A37 2.08616 0.00000 0.00003 -0.00007 -0.00004 2.08613 A38 2.09913 0.00000 -0.00005 0.00007 0.00001 2.09915 A39 2.06721 -0.00001 0.00009 -0.00012 -0.00004 2.06717 A40 2.11684 0.00001 -0.00004 0.00006 0.00002 2.11687 A41 2.09388 0.00000 0.00003 -0.00002 0.00002 2.09390 A42 2.09477 0.00001 0.00002 0.00004 0.00006 2.09483 A43 2.09453 -0.00001 -0.00006 -0.00002 -0.00008 2.09446 A44 2.09556 0.00000 0.00001 -0.00002 -0.00001 2.09556 A45 2.09428 0.00000 -0.00003 -0.00001 -0.00004 2.09424 A46 2.09333 0.00000 0.00002 0.00003 0.00005 2.09338 A47 2.09409 0.00000 -0.00004 0.00003 -0.00001 2.09408 A48 2.09613 0.00000 0.00000 0.00002 0.00001 2.09614 A49 2.09297 0.00000 0.00004 -0.00005 -0.00001 2.09296 A50 2.09740 0.00000 0.00002 0.00001 0.00002 2.09743 A51 2.09659 0.00000 -0.00014 0.00018 0.00004 2.09663 A52 2.08889 0.00000 0.00013 -0.00019 -0.00006 2.08883 A53 1.84215 0.00001 -0.00333 0.00001 -0.00244 1.83971 D1 0.28086 0.00020 0.02072 0.00013 0.02085 0.30171 D2 2.35253 0.00006 0.02069 -0.00009 0.02073 2.37326 D3 -1.78576 0.00007 0.02192 0.00009 0.02189 -1.76387 D4 -0.28017 -0.00019 -0.02072 0.00014 -0.02058 -0.30075 D5 -2.35257 -0.00008 -0.02064 0.00001 -0.02076 -2.37333 D6 1.78896 -0.00006 -0.02194 0.00027 -0.02155 1.76741 D7 -0.17614 -0.00013 -0.01268 -0.00036 -0.01318 -0.18932 D8 3.00708 -0.00008 -0.01040 0.00005 -0.01045 2.99663 D9 -3.10024 0.00005 0.00174 0.00079 0.00258 -3.09766 D10 0.00203 0.00001 0.00006 0.00047 0.00053 0.00255 D11 0.00310 0.00000 -0.00032 0.00042 0.00009 0.00319 D12 3.10537 -0.00004 -0.00200 0.00010 -0.00196 3.10340 D13 3.12108 -0.00006 -0.00213 -0.00068 -0.00282 3.11826 D14 -0.02977 -0.00004 -0.00200 -0.00035 -0.00237 -0.03214 D15 0.02573 0.00000 0.00044 -0.00023 0.00022 0.02595 D16 -3.12512 0.00002 0.00057 0.00010 0.00067 -3.12445 D17 -0.01875 0.00000 -0.00004 -0.00016 -0.00021 -0.01896 D18 3.11462 -0.00001 -0.00011 -0.00032 -0.00043 3.11419 D19 -3.11275 0.00005 0.00207 0.00023 0.00231 -3.11043 D20 0.02063 0.00003 0.00200 0.00007 0.00209 0.02272 D21 0.17289 0.00012 0.01258 -0.00037 0.01235 0.18524 D22 -3.01165 0.00008 0.01071 -0.00072 0.01009 -3.00156 D23 0.00518 0.00000 0.00026 -0.00027 0.00000 0.00518 D24 3.13068 -0.00001 0.00056 -0.00020 0.00036 3.13104 D25 -3.12819 0.00001 0.00033 -0.00011 0.00023 -3.12796 D26 -0.00268 0.00000 0.00063 -0.00005 0.00058 -0.00210 D27 0.02349 0.00000 -0.00014 0.00045 0.00031 0.02380 D28 3.13953 -0.00001 -0.00054 0.00010 -0.00045 3.13909 D29 -3.10208 0.00001 -0.00043 0.00038 -0.00004 -3.10212 D30 0.01397 0.00000 -0.00084 0.00004 -0.00080 0.01317 D31 -0.03832 0.00000 -0.00021 -0.00019 -0.00041 -0.03873 D32 3.11256 -0.00002 -0.00034 -0.00052 -0.00087 3.11170 D33 3.12648 0.00001 0.00017 0.00011 0.00027 3.12675 D34 -0.00582 0.00000 0.00004 -0.00022 -0.00018 -0.00601 D35 0.48374 0.00000 0.00107 -0.00162 -0.00055 0.48319 D36 -2.74012 0.00001 0.00141 -0.00151 -0.00011 -2.74023 D37 -2.68246 -0.00001 0.00068 -0.00195 -0.00127 -2.68373 D38 0.37686 0.00000 0.00101 -0.00184 -0.00083 0.37603 D39 -0.01861 0.00000 0.00072 -0.00077 -0.00005 -0.01867 D40 3.05829 0.00001 0.00053 0.00044 0.00097 3.05926 D41 -3.07688 -0.00001 0.00038 -0.00088 -0.00050 -3.07738 D42 0.00002 0.00000 0.00019 0.00033 0.00053 0.00055 D43 2.52062 0.00002 -0.00002 0.00354 0.00352 2.52414 D44 -0.65546 0.00003 -0.00045 0.00406 0.00362 -0.65184 D45 -0.55734 0.00001 0.00015 0.00236 0.00252 -0.55483 D46 2.54977 0.00002 -0.00028 0.00289 0.00261 2.55238 D47 2.80830 0.00001 -0.00058 0.00033 -0.00025 2.80806 D48 -0.36120 0.00001 -0.00059 0.00065 0.00007 -0.36113 D49 -0.30029 0.00000 -0.00016 -0.00018 -0.00034 -0.30063 D50 2.81339 0.00000 -0.00017 0.00015 -0.00002 2.81336 D51 3.12847 0.00000 0.00001 0.00027 0.00029 3.12876 D52 -0.01336 0.00000 -0.00003 0.00015 0.00012 -0.01325 D53 0.01397 0.00000 0.00003 -0.00005 -0.00002 0.01394 D54 -3.12787 0.00000 -0.00002 -0.00018 -0.00020 -3.12806 D55 -3.11517 0.00000 0.00004 -0.00037 -0.00033 -3.11550 D56 0.00014 0.00000 0.00001 -0.00038 -0.00037 -0.00023 D57 -0.00188 0.00000 0.00003 -0.00005 -0.00001 -0.00190 D58 3.11343 0.00000 0.00000 -0.00005 -0.00005 3.11338 D59 -0.01342 0.00000 -0.00007 0.00016 0.00009 -0.01333 D60 3.13024 0.00000 -0.00002 -0.00009 -0.00012 3.13012 D61 3.12842 0.00000 -0.00002 0.00029 0.00027 3.12868 D62 -0.01111 0.00000 0.00002 0.00004 0.00006 -0.01105 D63 0.00075 0.00000 0.00006 -0.00017 -0.00012 0.00063 D64 -3.13776 0.00000 0.00002 -0.00013 -0.00011 -3.13787 D65 3.14028 0.00000 0.00001 0.00008 0.00009 3.14036 D66 0.00176 0.00000 -0.00003 0.00012 0.00009 0.00185 D67 0.01130 0.00000 0.00000 0.00008 0.00008 0.01138 D68 -3.12963 0.00000 0.00009 -0.00009 0.00000 -3.12963 D69 -3.13337 0.00000 0.00004 0.00004 0.00008 -3.13330 D70 0.00888 0.00000 0.00013 -0.00014 -0.00001 0.00888 D71 -0.01070 0.00000 -0.00005 0.00003 -0.00002 -0.01072 D72 -3.12613 0.00000 -0.00001 0.00003 0.00002 -3.12611 D73 3.13023 0.00000 -0.00014 0.00020 0.00007 3.13029 D74 0.01480 0.00000 -0.00010 0.00020 0.00010 0.01490 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.034141 0.001800 NO RMS Displacement 0.005858 0.001200 NO Predicted change in Energy=-1.714881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313915 1.082001 0.374991 2 8 0 0.227013 0.589509 1.706906 3 6 0 1.488559 0.152995 2.013053 4 6 0 2.260097 0.132217 0.860654 5 6 0 3.557150 -0.314796 0.869797 6 6 0 4.084022 -0.729840 2.096173 7 6 0 3.324874 -0.699542 3.267656 8 6 0 1.979317 -0.266336 3.217199 9 1 0 1.358471 -0.258251 4.103913 10 6 0 3.803370 -1.119938 4.589632 11 6 0 5.013399 -1.161149 5.169585 12 6 0 6.341909 -0.792045 4.624179 13 6 0 7.314496 -0.168275 5.582599 14 6 0 8.666816 -0.180054 5.244729 15 6 0 9.602115 0.395997 6.088017 16 6 0 9.191212 1.003409 7.269941 17 6 0 7.844731 1.032113 7.605418 18 6 0 6.908039 0.442108 6.767199 19 1 0 5.857236 0.479920 7.026476 20 1 0 7.523165 1.514435 8.519727 21 1 0 9.922143 1.457110 7.928083 22 1 0 10.652605 0.375197 5.826768 23 1 0 8.961651 -0.647935 4.314090 24 8 0 6.679866 -0.999006 3.477093 25 1 0 5.031400 -1.458036 6.212401 26 1 0 2.986464 -1.394051 5.254040 27 1 0 5.096810 -1.096454 2.139545 28 1 0 4.144850 -0.351748 -0.037163 29 8 0 1.508315 0.556593 -0.196590 30 1 0 -0.543368 0.734516 -0.196938 31 1 0 0.375776 2.174638 0.394999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422708 0.000000 3 C 2.219480 1.369587 0.000000 4 C 2.219365 2.249152 1.386985 0.000000 5 C 3.565733 3.550821 2.409343 1.371952 0.000000 6 C 4.523157 4.094964 2.742760 2.365661 1.397803 7 C 4.539525 3.700586 2.381785 2.760296 2.439613 8 C 3.559456 2.466582 1.366253 2.406447 2.828816 9 H 4.097833 2.782900 2.134886 3.388823 3.911124 10 C 5.898138 4.901290 3.690185 4.225501 3.813928 11 C 7.078490 6.161529 4.910719 5.274501 4.617916 12 C 7.609492 6.914559 5.591608 5.628461 4.698727 13 C 8.814223 8.113424 6.840060 6.923440 6.029065 14 C 9.750799 9.183610 7.879214 7.769407 6.728066 15 C 10.926112 10.350078 9.082629 9.016659 8.017271 16 C 11.240682 10.558198 9.364237 9.480416 8.627987 17 C 10.440056 9.644582 8.511657 8.802829 8.097289 18 C 9.206100 8.382387 7.215002 7.522412 6.825006 19 H 8.679468 7.746563 6.657824 7.146864 6.620171 20 H 10.885633 10.025161 8.978128 9.395308 8.808903 21 H 12.227345 11.552113 10.383334 10.507657 9.668101 22 H 11.709396 11.212143 9.928420 9.754769 8.682921 23 H 9.658805 9.199053 7.860239 7.579293 6.417379 24 O 7.380987 6.877227 5.515450 5.259257 4.125226 25 H 7.923498 6.897395 5.725528 6.232995 5.658960 26 H 6.089210 4.912356 3.891152 4.707329 4.551050 27 H 5.543952 5.171515 3.820550 3.345466 2.143316 28 H 4.111152 4.390579 3.393234 2.143034 1.081357 29 O 1.424552 2.294802 2.246287 1.364931 2.468649 30 H 1.087558 2.058916 3.057934 3.056253 4.365001 31 H 1.094570 2.062974 2.818408 2.817619 4.067414 6 7 8 9 10 6 C 0.000000 7 C 1.396280 0.000000 8 C 2.429263 1.414474 0.000000 9 H 3.417901 2.181927 1.082486 0.000000 10 C 2.539346 1.467416 2.437084 2.637416 0.000000 11 C 3.239697 2.584866 3.717278 3.912721 1.342466 12 C 3.390095 3.309261 4.613911 5.038876 2.559861 13 C 4.786073 4.643090 5.836854 6.137495 3.770895 14 C 5.587278 5.719705 6.988631 7.397262 4.996562 15 C 6.903019 6.968385 8.172351 8.504256 6.178078 16 C 7.473648 7.302893 8.369492 8.542093 6.381340 17 C 6.899217 6.499531 7.439456 7.483124 5.482598 18 C 5.582743 5.137045 6.115284 6.195265 4.101312 19 H 5.377332 4.683237 5.486870 5.415271 3.565967 20 H 7.624075 7.078953 7.875417 7.787508 6.018508 21 H 8.536837 8.360304 9.394210 9.534319 7.431408 22 H 7.634443 7.835799 9.080051 9.473670 7.118845 23 H 5.358837 5.733318 7.078261 7.616061 5.187154 24 O 2.952592 3.374835 4.764400 5.409147 3.086519 25 H 4.286156 3.486985 4.439211 4.401775 2.062947 26 H 3.408510 2.131334 2.536692 2.294166 1.088077 27 H 1.077973 2.137740 3.401352 4.305404 2.770643 28 H 2.167436 3.422741 3.909949 4.992110 4.702548 29 O 3.680481 4.108378 3.543023 4.379583 5.566503 30 H 5.368001 5.387322 4.361419 4.806235 6.726395 31 H 5.008100 5.020981 4.061343 4.543201 6.340156 11 12 13 14 15 11 C 0.000000 12 C 1.482782 0.000000 13 C 2.539966 1.501194 0.000000 14 C 3.783602 2.482903 1.393938 0.000000 15 C 4.931990 3.766060 2.409782 1.384829 0.000000 16 C 5.152759 4.282784 2.782450 2.403551 1.390947 17 C 4.331295 3.804446 2.411198 2.778133 2.407394 18 C 2.951688 2.536961 1.393216 2.407964 2.778751 19 H 2.617864 2.761129 2.151405 3.391744 3.861589 20 H 4.968010 4.678729 3.391426 3.860678 3.389122 21 H 6.209699 5.365870 3.865617 3.384751 2.148074 22 H 5.881572 4.625016 3.390863 2.142529 1.082688 23 H 4.072340 2.641963 2.133614 1.082558 2.155645 24 O 2.380742 1.213613 2.350750 2.782659 4.159627 25 H 1.084404 2.164123 2.696787 3.973144 4.933998 26 H 2.042019 3.466720 4.510249 5.808638 6.904102 27 H 3.031878 2.795772 4.199318 4.819429 6.173784 28 H 5.340388 5.171948 6.454615 6.955289 8.237639 29 O 6.635668 6.958612 8.224124 9.021903 10.248496 30 H 7.954293 8.542869 9.796128 10.736651 11.939266 31 H 7.445246 7.891889 8.974757 9.889681 10.986325 16 17 18 19 20 16 C 0.000000 17 C 1.387941 0.000000 18 C 2.404306 1.388563 0.000000 19 H 3.383595 2.142482 1.082979 0.000000 20 H 2.146042 1.082590 2.144672 2.464820 0.000000 21 H 1.083169 2.144849 3.385661 4.276829 2.471523 22 H 2.147805 3.388110 3.861432 4.944273 4.282906 23 H 3.393625 3.860429 3.379831 4.273932 4.942921 24 O 4.970133 4.746095 3.599121 3.932183 5.697078 25 H 4.947842 4.007014 2.727659 2.258405 4.513117 26 H 6.950581 5.917601 4.586925 3.859356 6.301242 27 H 6.891626 6.477471 5.202202 5.190886 7.308259 28 H 8.983095 8.603095 7.386797 7.315664 9.387013 29 O 10.722670 10.062188 8.812746 8.431588 10.633441 30 H 12.271456 11.459735 10.203342 9.654546 11.901995 31 H 11.240485 10.444174 9.288544 8.768976 10.841228 21 22 23 24 25 21 H 0.000000 22 H 2.473790 0.000000 23 H 4.291236 2.488839 0.000000 24 O 6.029609 4.815813 2.455678 0.000000 25 H 5.946512 5.925149 4.439225 3.226463 0.000000 26 H 7.961361 7.888471 6.094511 4.117624 2.259273 27 H 7.956865 6.828486 4.457220 2.074752 4.089398 28 H 10.004711 8.790052 6.497900 4.381238 6.408346 29 O 11.730889 10.951337 8.794847 6.531522 7.585910 30 H 13.268950 12.718646 10.611594 8.287262 8.772968 31 H 12.181761 11.762453 9.851062 7.701484 8.289350 26 27 28 29 30 26 H 0.000000 27 H 3.773885 0.000000 28 H 5.515894 2.489754 0.000000 29 O 5.974890 4.589923 2.793173 0.000000 30 H 6.834009 6.373635 4.815069 2.059383 0.000000 31 H 6.569742 6.002636 4.557994 2.061720 1.808084 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.486693 -0.181416 1.067514 2 8 0 -4.743149 -1.216959 0.435935 3 6 0 -3.552658 -0.640750 0.080289 4 6 0 -3.640314 0.733796 0.243589 5 6 0 -2.602084 1.566659 -0.089083 6 6 0 -1.435785 0.973246 -0.580469 7 6 0 -1.326750 -0.410142 -0.735220 8 6 0 -2.428521 -1.237817 -0.416173 9 1 0 -2.382615 -2.310768 -0.551989 10 6 0 -0.140726 -1.107236 -1.245824 11 6 0 1.172864 -0.830320 -1.242084 12 6 0 1.894033 0.349430 -0.706595 13 6 0 3.245052 0.096819 -0.102842 14 6 0 4.113594 1.178215 0.036015 15 6 0 5.365318 1.000190 0.601035 16 6 0 5.753704 -0.258761 1.047052 17 6 0 4.888241 -1.337015 0.925714 18 6 0 3.638577 -1.161961 0.346228 19 1 0 2.961530 -2.003497 0.267068 20 1 0 5.185672 -2.314796 1.282756 21 1 0 6.731362 -0.397660 1.492191 22 1 0 6.040813 1.840824 0.697230 23 1 0 3.784922 2.150847 -0.307341 24 8 0 1.466453 1.483693 -0.765555 25 1 0 1.822797 -1.601139 -1.641280 26 1 0 -0.383899 -2.085500 -1.655432 27 1 0 -0.602966 1.597384 -0.861344 28 1 0 -2.686441 2.639455 0.017348 29 8 0 -4.882464 1.057437 0.707653 30 1 0 -6.512929 -0.200594 0.707997 31 1 0 -5.432079 -0.305538 2.153652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104102 0.1411326 0.1356438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.4597791756 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.12D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.08D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000705 -0.000079 -0.000055 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466484150 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109353 0.000228458 0.000091329 2 8 -0.000024948 -0.000305777 -0.000143270 3 6 0.000005692 0.000167259 -0.000003838 4 6 -0.000041433 0.000160385 -0.000013603 5 6 -0.000005135 0.000001457 -0.000006699 6 6 -0.000009075 0.000011372 0.000004406 7 6 0.000006750 -0.000041765 0.000009762 8 6 -0.000012175 0.000013036 -0.000003375 9 1 0.000000011 0.000008861 0.000007674 10 6 0.000003956 0.000014465 -0.000014120 11 6 0.000017796 -0.000004443 -0.000000562 12 6 0.000006598 -0.000012905 0.000052950 13 6 -0.000011132 0.000004298 0.000008257 14 6 0.000009045 -0.000006034 0.000000240 15 6 0.000000282 -0.000012579 -0.000010349 16 6 -0.000010254 -0.000000691 -0.000006443 17 6 0.000037184 0.000003773 0.000002966 18 6 -0.000004587 -0.000022688 -0.000044148 19 1 0.000009053 0.000002746 0.000003141 20 1 0.000008569 0.000001038 -0.000008889 21 1 0.000005301 -0.000003763 -0.000008645 22 1 0.000001282 -0.000006649 -0.000010708 23 1 -0.000004660 -0.000003956 -0.000012028 24 8 0.000000679 0.000004239 -0.000013077 25 1 -0.000007016 0.000020968 0.000006031 26 1 0.000002767 0.000004648 -0.000005633 27 1 -0.000019405 -0.000002514 -0.000012611 28 1 -0.000012038 -0.000000238 0.000006736 29 8 -0.000091716 -0.000313372 0.000077496 30 1 0.000036814 0.000054861 0.000049795 31 1 -0.000007558 0.000035511 -0.000002785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313372 RMS 0.000063658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141056 RMS 0.000029823 Search for a local minimum. Step number 25 out of a maximum of 170 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 13 14 15 16 17 18 19 20 22 23 24 25 DE= -1.79D-05 DEPred=-1.71D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 6.3329D-01 1.7229D-01 Trust test= 1.04D+00 RLast= 5.74D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00180 0.00211 0.00353 0.00839 0.01319 Eigenvalues --- 0.01640 0.01820 0.01963 0.02113 0.02157 Eigenvalues --- 0.02180 0.02198 0.02204 0.02217 0.02226 Eigenvalues --- 0.02239 0.02246 0.02248 0.02263 0.02277 Eigenvalues --- 0.02304 0.02324 0.02350 0.02468 0.02799 Eigenvalues --- 0.05918 0.07580 0.09935 0.11754 0.11861 Eigenvalues --- 0.15408 0.15884 0.15899 0.15958 0.15993 Eigenvalues --- 0.15999 0.16016 0.16020 0.16033 0.16128 Eigenvalues --- 0.21189 0.21910 0.22063 0.22453 0.23312 Eigenvalues --- 0.23428 0.23631 0.24180 0.24585 0.24797 Eigenvalues --- 0.25058 0.26625 0.28555 0.31869 0.33749 Eigenvalues --- 0.34455 0.34653 0.34931 0.35487 0.35510 Eigenvalues --- 0.35556 0.35631 0.35712 0.35722 0.35752 Eigenvalues --- 0.35965 0.36393 0.36769 0.38303 0.40154 Eigenvalues --- 0.40517 0.42169 0.42536 0.42873 0.44815 Eigenvalues --- 0.45874 0.46318 0.46752 0.47916 0.48540 Eigenvalues --- 0.48989 0.49652 0.50729 0.51576 0.52611 Eigenvalues --- 0.93309 0.99796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.50072410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23473 0.06812 -0.32421 -0.01918 0.04054 Iteration 1 RMS(Cart)= 0.00570703 RMS(Int)= 0.00006972 Iteration 2 RMS(Cart)= 0.00005172 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68853 -0.00005 -0.00041 -0.00011 -0.00048 2.68805 R2 2.69201 -0.00002 -0.00037 0.00000 -0.00032 2.69169 R3 2.05519 -0.00007 -0.00049 -0.00009 -0.00058 2.05460 R4 2.06844 0.00003 0.00043 0.00000 0.00043 2.06887 R5 2.58814 -0.00007 0.00034 0.00005 0.00037 2.58852 R6 2.62102 -0.00006 0.00026 0.00003 0.00027 2.62129 R7 2.58184 -0.00001 -0.00001 -0.00001 -0.00001 2.58184 R8 2.59261 -0.00001 -0.00004 0.00002 -0.00001 2.59261 R9 2.57935 -0.00012 0.00040 -0.00009 0.00029 2.57964 R10 2.64146 0.00000 0.00002 -0.00005 -0.00005 2.64142 R11 2.04347 -0.00001 0.00002 -0.00003 -0.00001 2.04346 R12 2.63859 0.00000 0.00014 -0.00003 0.00009 2.63868 R13 2.03707 -0.00001 0.00001 -0.00002 -0.00001 2.03707 R14 2.67297 0.00001 -0.00003 0.00004 0.00000 2.67297 R15 2.77301 0.00000 0.00007 -0.00010 -0.00002 2.77299 R16 2.04560 0.00000 0.00000 0.00000 0.00000 2.04561 R17 2.53689 0.00002 -0.00004 0.00005 0.00000 2.53690 R18 2.05617 -0.00001 0.00002 -0.00003 -0.00001 2.05616 R19 2.80205 -0.00002 0.00008 -0.00014 -0.00006 2.80199 R20 2.04923 0.00000 0.00002 -0.00002 0.00000 2.04923 R21 2.83685 -0.00003 -0.00001 -0.00004 -0.00005 2.83680 R22 2.29340 0.00001 -0.00001 0.00005 0.00003 2.29343 R23 2.63416 0.00000 0.00000 0.00005 0.00004 2.63420 R24 2.63280 -0.00003 0.00002 -0.00008 -0.00006 2.63274 R25 2.61695 -0.00001 -0.00001 -0.00002 -0.00003 2.61692 R26 2.04574 0.00000 0.00000 0.00001 0.00001 2.04575 R27 2.62851 0.00000 0.00002 0.00000 0.00002 2.62853 R28 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 R29 2.62283 -0.00002 0.00001 -0.00003 -0.00002 2.62280 R30 2.04689 0.00000 0.00002 -0.00003 -0.00001 2.04688 R31 2.62400 0.00001 0.00000 0.00001 0.00001 2.62401 R32 2.04580 0.00000 0.00001 0.00000 0.00000 2.04580 R33 2.04653 0.00000 0.00002 -0.00002 -0.00001 2.04653 A1 1.87462 -0.00005 -0.00169 0.00006 -0.00128 1.87334 A2 1.91089 -0.00005 0.00056 -0.00036 0.00011 1.91100 A3 1.90911 0.00008 -0.00002 0.00024 0.00014 1.90925 A4 1.90929 -0.00003 0.00048 -0.00014 0.00025 1.90954 A5 1.90511 0.00007 -0.00008 0.00015 -0.00001 1.90510 A6 1.95315 -0.00002 0.00064 0.00005 0.00070 1.95385 A7 1.83727 0.00000 -0.00282 -0.00006 -0.00252 1.83476 A8 1.90862 -0.00001 -0.00078 -0.00002 -0.00067 1.90796 A9 2.24682 0.00000 0.00060 0.00007 0.00056 2.24738 A10 2.12689 0.00000 0.00008 -0.00005 0.00002 2.12691 A11 2.12380 0.00001 0.00004 0.00000 0.00002 2.12382 A12 1.90978 0.00000 -0.00079 0.00003 -0.00063 1.90915 A13 2.24872 -0.00001 0.00067 -0.00003 0.00053 2.24926 A14 2.04760 0.00000 -0.00013 0.00002 -0.00008 2.04752 A15 2.11690 0.00000 0.00011 0.00001 0.00010 2.11700 A16 2.11866 0.00000 0.00002 -0.00003 -0.00002 2.11864 A17 2.12320 0.00000 0.00007 0.00002 0.00008 2.12327 A18 2.08337 -0.00001 0.00003 -0.00003 0.00000 2.08337 A19 2.07652 0.00001 -0.00009 0.00001 -0.00008 2.07644 A20 2.08739 -0.00002 0.00009 -0.00003 0.00005 2.08743 A21 2.18016 0.00005 -0.00006 0.00019 0.00014 2.18029 A22 2.01537 -0.00003 -0.00003 -0.00014 -0.00017 2.01520 A23 2.05685 0.00001 -0.00016 0.00005 -0.00008 2.05677 A24 2.11022 0.00000 0.00011 0.00000 0.00009 2.11031 A25 2.11608 0.00000 0.00005 -0.00005 -0.00001 2.11607 A26 2.33491 0.00007 -0.00014 0.00040 0.00026 2.33517 A27 1.95785 -0.00004 0.00007 -0.00024 -0.00017 1.95768 A28 1.98798 -0.00003 0.00006 -0.00016 -0.00010 1.98788 A29 2.26663 0.00003 0.00000 0.00014 0.00014 2.26677 A30 2.02506 -0.00002 0.00006 -0.00018 -0.00012 2.02494 A31 1.98996 -0.00001 -0.00005 0.00004 -0.00001 1.98995 A32 2.03652 0.00002 -0.00005 0.00006 0.00001 2.03653 A33 2.15881 0.00000 0.00000 -0.00003 -0.00003 2.15878 A34 2.08735 -0.00001 0.00004 -0.00002 0.00002 2.08737 A35 2.06040 -0.00001 0.00005 -0.00003 0.00002 2.06041 A36 2.13634 0.00000 -0.00007 0.00003 -0.00004 2.13629 A37 2.08613 0.00001 0.00002 0.00000 0.00002 2.08615 A38 2.09915 0.00000 -0.00002 0.00001 -0.00001 2.09913 A39 2.06717 0.00000 0.00000 -0.00002 -0.00002 2.06715 A40 2.11687 0.00001 0.00002 0.00001 0.00003 2.11690 A41 2.09390 0.00000 0.00001 -0.00002 -0.00001 2.09389 A42 2.09483 0.00000 0.00004 -0.00003 0.00001 2.09484 A43 2.09446 0.00000 -0.00005 0.00005 0.00000 2.09446 A44 2.09556 0.00000 0.00001 0.00000 0.00001 2.09557 A45 2.09424 0.00000 -0.00003 0.00003 -0.00001 2.09424 A46 2.09338 0.00000 0.00002 -0.00003 -0.00001 2.09338 A47 2.09408 0.00000 -0.00002 0.00002 0.00000 2.09408 A48 2.09614 0.00000 0.00000 0.00001 0.00002 2.09616 A49 2.09296 0.00000 0.00002 -0.00003 -0.00002 2.09295 A50 2.09743 0.00000 0.00000 -0.00001 -0.00001 2.09742 A51 2.09663 0.00001 -0.00006 0.00011 0.00005 2.09667 A52 2.08883 0.00000 0.00006 -0.00010 -0.00004 2.08879 A53 1.83971 0.00001 -0.00282 -0.00003 -0.00249 1.83722 D1 0.30171 0.00014 0.01995 0.00013 0.02008 0.32180 D2 2.37326 0.00005 0.01986 -0.00020 0.01971 2.39297 D3 -1.76387 0.00004 0.02100 -0.00021 0.02074 -1.74313 D4 -0.30075 -0.00014 -0.01993 -0.00001 -0.01994 -0.32070 D5 -2.37333 -0.00004 -0.01989 0.00046 -0.01948 -2.39282 D6 1.76741 -0.00004 -0.02094 0.00039 -0.02050 1.74691 D7 -0.18932 -0.00009 -0.01229 -0.00021 -0.01256 -0.20189 D8 2.99663 -0.00006 -0.01019 0.00000 -0.01023 2.98640 D9 -3.09766 0.00003 0.00185 0.00026 0.00214 -3.09552 D10 0.00255 0.00000 0.00009 0.00022 0.00031 0.00286 D11 0.00319 0.00000 -0.00005 0.00007 0.00002 0.00321 D12 3.10340 -0.00003 -0.00181 0.00003 -0.00181 3.10159 D13 3.11826 -0.00003 -0.00209 -0.00036 -0.00245 3.11581 D14 -0.03214 -0.00003 -0.00184 -0.00023 -0.00207 -0.03421 D15 0.02595 0.00000 0.00027 -0.00012 0.00015 0.02610 D16 -3.12445 0.00001 0.00052 0.00001 0.00053 -3.12392 D17 -0.01896 0.00000 -0.00019 -0.00011 -0.00030 -0.01926 D18 3.11419 -0.00001 -0.00031 -0.00009 -0.00040 3.11380 D19 -3.11043 0.00003 0.00200 -0.00005 0.00195 -3.10848 D20 0.02272 0.00003 0.00188 -0.00003 0.00186 0.02457 D21 0.18524 0.00009 0.01214 -0.00014 0.01206 0.19731 D22 -3.00156 0.00006 0.01019 -0.00019 0.01004 -2.99152 D23 0.00518 0.00001 0.00021 0.00020 0.00042 0.00560 D24 3.13104 0.00000 0.00042 -0.00009 0.00033 3.13137 D25 -3.12796 0.00001 0.00033 0.00018 0.00052 -3.12744 D26 -0.00210 0.00000 0.00054 -0.00012 0.00043 -0.00167 D27 0.02380 0.00000 0.00000 -0.00026 -0.00026 0.02354 D28 3.13909 0.00000 0.00003 0.00039 0.00042 3.13951 D29 -3.10212 0.00001 -0.00021 0.00004 -0.00017 -3.10229 D30 0.01317 0.00001 -0.00018 0.00069 0.00051 0.01368 D31 -0.03873 0.00000 -0.00024 0.00021 -0.00003 -0.03876 D32 3.11170 -0.00001 -0.00049 0.00008 -0.00041 3.11129 D33 3.12675 0.00000 -0.00027 -0.00039 -0.00065 3.12610 D34 -0.00601 -0.00001 -0.00052 -0.00051 -0.00103 -0.00704 D35 0.48319 0.00000 0.00009 -0.00152 -0.00142 0.48177 D36 -2.74023 0.00000 0.00003 -0.00153 -0.00149 -2.74172 D37 -2.68373 0.00000 0.00013 -0.00089 -0.00076 -2.68450 D38 0.37603 0.00000 0.00007 -0.00090 -0.00083 0.37520 D39 -0.01867 -0.00001 -0.00031 -0.00032 -0.00062 -0.01929 D40 3.05926 -0.00001 -0.00006 -0.00035 -0.00040 3.05886 D41 -3.07738 0.00000 -0.00025 -0.00030 -0.00055 -3.07793 D42 0.00055 -0.00001 0.00000 -0.00033 -0.00033 0.00022 D43 2.52414 0.00000 -0.00079 0.00185 0.00106 2.52520 D44 -0.65184 0.00001 -0.00088 0.00186 0.00098 -0.65086 D45 -0.55483 0.00001 -0.00103 0.00188 0.00085 -0.55398 D46 2.55238 0.00001 -0.00113 0.00190 0.00077 2.55315 D47 2.80806 0.00001 0.00015 -0.00005 0.00010 2.80816 D48 -0.36113 0.00000 0.00019 -0.00027 -0.00008 -0.36122 D49 -0.30063 0.00000 0.00025 -0.00006 0.00018 -0.30045 D50 2.81336 0.00000 0.00028 -0.00029 0.00000 2.81336 D51 3.12876 0.00000 0.00004 -0.00022 -0.00018 3.12858 D52 -0.01325 0.00000 -0.00002 -0.00006 -0.00008 -0.01333 D53 0.01394 0.00000 0.00001 0.00000 0.00000 0.01395 D54 -3.12806 0.00000 -0.00005 0.00015 0.00010 -3.12796 D55 -3.11550 0.00000 -0.00005 0.00025 0.00020 -3.11530 D56 -0.00023 0.00000 -0.00005 0.00025 0.00021 -0.00002 D57 -0.00190 0.00000 -0.00001 0.00002 0.00001 -0.00189 D58 3.11338 0.00000 -0.00001 0.00002 0.00002 3.11340 D59 -0.01333 0.00000 -0.00001 -0.00003 -0.00004 -0.01338 D60 3.13012 0.00000 0.00000 0.00004 0.00004 3.13016 D61 3.12868 0.00000 0.00005 -0.00019 -0.00015 3.12854 D62 -0.01105 0.00000 0.00006 -0.00012 -0.00006 -0.01111 D63 0.00063 0.00000 0.00002 0.00005 0.00007 0.00071 D64 -3.13787 0.00000 0.00002 0.00003 0.00004 -3.13783 D65 3.14036 0.00000 0.00001 -0.00002 -0.00001 3.14035 D66 0.00185 0.00000 0.00001 -0.00005 -0.00004 0.00181 D67 0.01138 0.00000 -0.00002 -0.00004 -0.00006 0.01132 D68 -3.12963 0.00000 -0.00004 0.00003 0.00000 -3.12964 D69 -3.13330 0.00000 -0.00002 -0.00001 -0.00003 -3.13333 D70 0.00888 0.00000 -0.00003 0.00006 0.00003 0.00890 D71 -0.01072 0.00000 0.00002 0.00000 0.00002 -0.01070 D72 -3.12611 0.00000 0.00002 -0.00001 0.00001 -3.12610 D73 3.13029 0.00000 0.00003 -0.00007 -0.00004 3.13026 D74 0.01490 0.00000 0.00003 -0.00007 -0.00005 0.01486 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.041158 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-1.031359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317899 1.085818 0.378027 2 8 0 0.224067 0.580169 1.704260 3 6 0 1.486862 0.147856 2.012091 4 6 0 2.258767 0.128138 0.859750 5 6 0 3.556433 -0.317080 0.869162 6 6 0 4.083632 -0.731024 2.095739 7 6 0 3.324122 -0.701909 3.267076 8 6 0 1.977913 -0.270771 3.216358 9 1 0 1.356767 -0.264027 4.102876 10 6 0 3.803008 -1.120782 4.589379 11 6 0 5.012953 -1.160661 5.169607 12 6 0 6.341457 -0.791794 4.624120 13 6 0 7.313995 -0.167634 5.582296 14 6 0 8.666340 -0.179438 5.244437 15 6 0 9.601542 0.397160 6.087431 16 6 0 9.190520 1.005191 7.269010 17 6 0 7.844045 1.033880 7.604461 18 6 0 6.907442 0.443309 6.766537 19 1 0 5.856643 0.481139 7.025818 20 1 0 7.522382 1.516671 8.518490 21 1 0 9.921372 1.459357 7.926910 22 1 0 10.652036 0.376386 5.826202 23 1 0 8.961208 -0.647700 4.313994 24 8 0 6.679467 -0.999327 3.477134 25 1 0 5.030785 -1.456313 6.212778 26 1 0 2.986229 -1.394867 5.253946 27 1 0 5.097010 -1.095949 2.139468 28 1 0 4.144337 -0.353596 -0.037677 29 8 0 1.505208 0.549409 -0.197671 30 1 0 -0.543553 0.756296 -0.197669 31 1 0 0.395532 2.177395 0.409830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422456 0.000000 3 C 2.217299 1.369784 0.000000 4 C 2.217246 2.248897 1.387125 0.000000 5 C 3.563347 3.550649 2.409476 1.371949 0.000000 6 C 4.520199 4.094963 2.742743 2.365578 1.397777 7 C 4.536514 3.700873 2.381725 2.760287 2.439684 8 C 3.556980 2.467086 1.366250 2.406577 2.828993 9 H 4.095831 2.783709 2.134937 3.388992 3.911298 10 C 5.894961 4.901629 3.690039 4.225473 3.814021 11 C 7.074563 6.162187 4.910747 5.274601 4.618106 12 C 7.605129 6.915947 5.592202 5.628953 4.699087 13 C 8.809139 8.115754 6.841153 6.924251 6.029531 14 C 9.745732 9.185959 7.880361 7.770269 6.728531 15 C 10.920512 10.352909 9.083973 9.017614 8.017718 16 C 11.234570 10.561457 9.365712 9.481405 8.628406 17 C 10.433932 9.647917 8.513132 8.803797 8.097714 18 C 9.200433 8.385278 7.216283 7.523274 6.825429 19 H 8.673895 7.749497 6.659093 7.147707 6.620614 20 H 10.879217 10.028767 8.979665 9.396274 8.809291 21 H 12.220960 11.555608 10.384896 10.508682 9.668504 22 H 11.703858 11.214922 9.929757 9.755728 8.683358 23 H 9.654207 9.200870 7.861139 7.580002 6.417769 24 O 7.377117 6.878232 5.515933 5.259702 4.125569 25 H 7.919473 6.897719 5.725253 6.232935 5.659134 26 H 6.086738 4.912289 3.890722 4.707198 4.551164 27 H 5.541001 5.171494 3.820529 3.345398 2.143290 28 H 4.109301 4.390305 3.393401 2.143085 1.081352 29 O 1.424382 2.293384 2.246024 1.365085 2.469101 30 H 1.087249 2.058542 3.061997 3.060346 4.370373 31 H 1.094797 2.063028 2.806648 2.805981 4.052739 6 7 8 9 10 6 C 0.000000 7 C 1.396328 0.000000 8 C 2.429336 1.414473 0.000000 9 H 3.417963 2.181923 1.082488 0.000000 10 C 2.539469 1.467403 2.436941 2.637198 0.000000 11 C 3.239890 2.585000 3.717332 3.912744 1.342468 12 C 3.390306 3.309676 4.614518 5.039580 2.559914 13 C 4.786307 4.643789 5.837986 6.138937 3.771128 14 C 5.587465 5.720334 6.989743 7.398661 4.996722 15 C 6.903168 6.969099 8.173672 8.505994 6.178292 16 C 7.473786 7.303717 8.371008 8.544180 6.381651 17 C 6.899392 6.500429 7.441040 7.485349 5.482998 18 C 5.582949 5.137892 6.116694 6.197210 4.101696 19 H 5.377600 4.684165 5.488342 5.417356 3.566483 20 H 7.624228 7.079889 7.877099 7.789951 6.018954 21 H 8.536951 8.361149 9.395807 9.536548 7.431729 22 H 7.634569 7.836463 9.081327 9.475336 7.119018 23 H 5.358950 5.733734 7.079074 7.617040 5.187164 24 O 2.952727 3.375043 4.764810 5.409561 3.086398 25 H 4.286391 3.486973 4.438927 4.401323 2.062871 26 H 3.408703 2.131200 2.536150 2.293231 1.088072 27 H 1.077970 2.137732 3.401379 4.305402 2.770762 28 H 2.167395 3.422787 3.910115 4.992269 4.702630 29 O 3.680694 4.108372 3.542843 4.379316 5.566442 30 H 5.374262 5.393491 4.366720 4.811129 6.732894 31 H 4.990318 5.003088 4.046486 4.530243 6.321195 11 12 13 14 15 11 C 0.000000 12 C 1.482748 0.000000 13 C 2.539924 1.501169 0.000000 14 C 3.783602 2.482913 1.393960 0.000000 15 C 4.931973 3.766038 2.409776 1.384812 0.000000 16 C 5.152716 4.282728 2.782421 2.403540 1.390960 17 C 4.331237 3.804378 2.411170 2.778133 2.407403 18 C 2.951609 2.536882 1.393185 2.407972 2.778757 19 H 2.617793 2.761078 2.151403 3.391766 3.861591 20 H 4.967933 4.678644 3.391392 3.860679 3.389138 21 H 6.209653 5.365808 3.865582 3.384732 2.148077 22 H 5.881572 4.625012 3.390864 2.142516 1.082686 23 H 4.072336 2.641976 2.133627 1.082562 2.155653 24 O 2.380706 1.213630 2.350754 2.782668 4.159609 25 H 1.084404 2.164088 2.696525 3.973079 4.933851 26 H 2.041954 3.466689 4.510375 5.808703 6.904232 27 H 3.031996 2.795470 4.198792 4.818811 6.173053 28 H 5.340567 5.172205 6.454875 6.955542 8.237819 29 O 6.635984 6.959726 8.225824 9.023833 10.250673 30 H 7.959720 8.546906 9.798098 10.738448 11.939616 31 H 7.424195 7.869584 8.950905 9.865818 10.961524 16 17 18 19 20 16 C 0.000000 17 C 1.387928 0.000000 18 C 2.404295 1.388566 0.000000 19 H 3.383565 2.142456 1.082975 0.000000 20 H 2.146042 1.082590 2.144666 2.464768 0.000000 21 H 1.083163 2.144828 3.385645 4.276786 2.471518 22 H 2.147817 3.388114 3.861436 4.944274 4.282919 23 H 3.393634 3.860432 3.379826 4.273943 4.942925 24 O 4.970091 4.746051 3.599075 3.932171 5.697018 25 H 4.947527 4.006529 2.727096 2.257608 4.512538 26 H 6.950827 5.917948 4.587236 3.859819 6.301665 27 H 6.890850 6.476768 5.201610 5.190439 7.307539 28 H 8.983203 8.603209 7.386957 7.315854 9.387069 29 O 10.724881 10.064235 8.814509 8.433174 10.635480 30 H 12.270511 11.458713 10.203699 9.654895 11.899954 31 H 11.214911 10.418767 9.263895 8.744845 10.815679 21 22 23 24 25 21 H 0.000000 22 H 2.473797 0.000000 23 H 4.291243 2.488860 0.000000 24 O 6.029559 4.815808 2.455670 0.000000 25 H 5.946194 5.925089 4.439308 3.226566 0.000000 26 H 7.961629 7.888562 6.094436 4.117465 2.259058 27 H 7.956038 6.827744 4.456626 2.074333 4.089755 28 H 10.004777 8.790227 6.498136 4.381524 6.408585 29 O 11.733227 10.953603 8.796597 6.532666 7.585938 30 H 13.267168 12.718985 10.614462 8.292070 8.778538 31 H 12.155809 11.737827 9.828248 7.680349 8.268229 26 27 28 29 30 26 H 0.000000 27 H 3.774219 0.000000 28 H 5.516044 2.489706 0.000000 29 O 5.974425 4.590257 2.793925 0.000000 30 H 6.841563 6.380359 4.820143 2.059181 0.000000 31 H 6.552727 5.984173 4.545296 2.061741 1.808441 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480372 -0.181906 1.075714 2 8 0 -4.746036 -1.215548 0.430953 3 6 0 -3.553775 -0.640532 0.078567 4 6 0 -3.641062 0.734091 0.242608 5 6 0 -2.602409 1.566813 -0.089083 6 6 0 -1.435994 0.973192 -0.579868 7 6 0 -1.327371 -0.410180 -0.735482 8 6 0 -2.429598 -1.237715 -0.417656 9 1 0 -2.384083 -2.310550 -0.554532 10 6 0 -0.141113 -1.107605 -1.245055 11 6 0 1.172561 -0.831089 -1.240855 12 6 0 1.893943 0.348927 -0.706332 13 6 0 3.245125 0.096641 -0.102869 14 6 0 4.113736 1.178115 0.035167 15 6 0 5.365528 1.000390 0.600089 16 6 0 5.753902 -0.258306 1.046878 17 6 0 4.888395 -1.336596 0.926322 18 6 0 3.638648 -1.161849 0.346913 19 1 0 2.961590 -2.003433 0.268391 20 1 0 5.185811 -2.314167 1.283954 21 1 0 6.731604 -0.396967 1.491979 22 1 0 6.041065 1.841056 0.695689 23 1 0 3.784984 2.150555 -0.308669 24 8 0 1.466398 1.483189 -0.765941 25 1 0 1.822368 -1.602542 -1.639030 26 1 0 -0.384290 -2.086044 -1.654228 27 1 0 -0.602679 1.597129 -0.859703 28 1 0 -2.686507 2.639605 0.017532 29 8 0 -4.884460 1.057303 0.704076 30 1 0 -6.512511 -0.203150 0.734619 31 1 0 -5.405438 -0.305378 2.160942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104165 0.1411303 0.1356468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.5032254333 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.12D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.07D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000049 0.000006 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466494137 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038897 0.000060790 0.000046955 2 8 -0.000014422 -0.000121862 -0.000065693 3 6 0.000014745 0.000081944 -0.000002783 4 6 -0.000034817 0.000085626 0.000004820 5 6 0.000002571 -0.000002926 0.000002768 6 6 -0.000013846 -0.000009632 -0.000003756 7 6 -0.000008812 0.000009579 0.000011700 8 6 0.000002409 -0.000013745 -0.000000191 9 1 0.000001299 0.000008993 0.000007364 10 6 0.000001593 0.000003505 0.000000621 11 6 0.000004235 -0.000004381 0.000003734 12 6 0.000022732 -0.000018458 0.000033924 13 6 0.000001820 0.000007219 -0.000015613 14 6 -0.000010552 -0.000007567 -0.000005026 15 6 0.000001248 -0.000003804 -0.000004245 16 6 -0.000002828 -0.000008845 -0.000008297 17 6 0.000032600 0.000009035 0.000003303 18 6 -0.000003369 -0.000014920 -0.000022430 19 1 0.000008026 0.000005306 0.000002392 20 1 0.000010780 -0.000000180 -0.000007905 21 1 0.000008131 -0.000002142 -0.000006297 22 1 0.000002623 -0.000007776 -0.000010504 23 1 -0.000003259 -0.000005320 -0.000007901 24 8 -0.000002451 0.000008477 0.000002308 25 1 -0.000004815 0.000004999 -0.000003624 26 1 0.000001505 0.000008170 -0.000000592 27 1 -0.000015766 -0.000003988 -0.000011670 28 1 -0.000009001 0.000000349 0.000001720 29 8 -0.000036199 -0.000116084 0.000041588 30 1 -0.000004214 0.000033770 0.000002163 31 1 0.000009137 0.000013865 0.000011168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121862 RMS 0.000026910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054637 RMS 0.000014386 Search for a local minimum. Step number 26 out of a maximum of 170 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 14 15 16 17 18 19 20 22 23 24 25 26 DE= -9.99D-06 DEPred=-1.03D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 6.3329D-01 1.6392D-01 Trust test= 9.68D-01 RLast= 5.46D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00227 0.00341 0.00825 0.01335 Eigenvalues --- 0.01634 0.01822 0.01962 0.02111 0.02160 Eigenvalues --- 0.02180 0.02198 0.02205 0.02217 0.02225 Eigenvalues --- 0.02240 0.02246 0.02249 0.02263 0.02279 Eigenvalues --- 0.02304 0.02317 0.02351 0.02463 0.02794 Eigenvalues --- 0.05936 0.07746 0.09941 0.11754 0.11862 Eigenvalues --- 0.15378 0.15868 0.15909 0.15958 0.15993 Eigenvalues --- 0.15999 0.16016 0.16019 0.16038 0.16130 Eigenvalues --- 0.21092 0.21908 0.22063 0.22451 0.23304 Eigenvalues --- 0.23414 0.23595 0.24200 0.24570 0.24776 Eigenvalues --- 0.25049 0.26662 0.28565 0.31931 0.33704 Eigenvalues --- 0.34473 0.34645 0.34925 0.35492 0.35510 Eigenvalues --- 0.35556 0.35633 0.35713 0.35725 0.35758 Eigenvalues --- 0.35966 0.36394 0.36736 0.38252 0.40136 Eigenvalues --- 0.40476 0.42176 0.42547 0.42881 0.44777 Eigenvalues --- 0.45854 0.46301 0.46707 0.47917 0.48492 Eigenvalues --- 0.48960 0.49661 0.50725 0.51548 0.52613 Eigenvalues --- 0.93399 0.99743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.95617429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01539 0.87237 -0.59667 -0.29412 0.00303 Iteration 1 RMS(Cart)= 0.00609453 RMS(Int)= 0.00006588 Iteration 2 RMS(Cart)= 0.00005749 RMS(Int)= 0.00004866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68805 -0.00002 -0.00042 -0.00007 -0.00053 2.68753 R2 2.69169 -0.00002 -0.00032 -0.00004 -0.00039 2.69130 R3 2.05460 -0.00001 -0.00057 0.00004 -0.00053 2.05407 R4 2.06887 0.00001 0.00049 -0.00003 0.00046 2.06933 R5 2.58852 -0.00002 0.00033 0.00011 0.00046 2.58897 R6 2.62129 -0.00004 0.00027 -0.00005 0.00024 2.62153 R7 2.58184 0.00001 -0.00002 0.00006 0.00003 2.58187 R8 2.59261 0.00000 -0.00004 0.00005 0.00000 2.59261 R9 2.57964 -0.00005 0.00034 -0.00004 0.00032 2.57996 R10 2.64142 -0.00001 -0.00002 -0.00008 -0.00009 2.64132 R11 2.04346 0.00000 0.00002 -0.00001 0.00001 2.04347 R12 2.63868 0.00000 0.00015 0.00003 0.00020 2.63887 R13 2.03707 -0.00001 -0.00001 -0.00002 -0.00003 2.03704 R14 2.67297 0.00000 0.00009 -0.00009 0.00001 2.67298 R15 2.77299 0.00002 0.00003 -0.00002 0.00001 2.77300 R16 2.04561 0.00000 -0.00002 0.00002 0.00000 2.04561 R17 2.53690 0.00002 0.00009 0.00001 0.00010 2.53700 R18 2.05616 -0.00001 0.00002 -0.00005 -0.00003 2.05613 R19 2.80199 0.00001 -0.00004 0.00001 -0.00004 2.80195 R20 2.04923 -0.00001 -0.00002 -0.00002 -0.00004 2.04919 R21 2.83680 -0.00001 0.00003 -0.00010 -0.00006 2.83674 R22 2.29343 -0.00001 0.00003 -0.00001 0.00002 2.29345 R23 2.63420 -0.00001 0.00007 -0.00007 0.00000 2.63420 R24 2.63274 -0.00001 0.00002 -0.00003 -0.00001 2.63273 R25 2.61692 0.00000 -0.00007 0.00004 -0.00003 2.61689 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.62853 0.00000 0.00008 -0.00006 0.00002 2.62855 R28 2.04598 0.00000 0.00001 -0.00001 0.00000 2.04598 R29 2.62280 -0.00001 -0.00003 -0.00001 -0.00004 2.62277 R30 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R31 2.62401 0.00002 0.00004 0.00003 0.00007 2.62408 R32 2.04580 0.00000 0.00001 -0.00002 -0.00001 2.04579 R33 2.04653 0.00000 0.00002 -0.00002 0.00000 2.04653 A1 1.87334 -0.00002 -0.00125 0.00003 -0.00152 1.87182 A2 1.91100 0.00000 0.00070 -0.00010 0.00067 1.91167 A3 1.90925 0.00002 -0.00015 -0.00007 -0.00015 1.90909 A4 1.90954 -0.00001 0.00019 0.00016 0.00044 1.90998 A5 1.90510 0.00002 -0.00029 -0.00005 -0.00027 1.90484 A6 1.95385 -0.00001 0.00071 0.00003 0.00073 1.95458 A7 1.83476 0.00000 -0.00255 -0.00006 -0.00292 1.83183 A8 1.90796 -0.00001 -0.00064 -0.00005 -0.00080 1.90715 A9 2.24738 0.00001 0.00051 0.00009 0.00069 2.24807 A10 2.12691 0.00000 0.00003 -0.00004 0.00001 2.12691 A11 2.12382 0.00000 0.00002 0.00000 0.00003 2.12385 A12 1.90915 0.00001 -0.00063 0.00004 -0.00070 1.90845 A13 2.24926 -0.00001 0.00052 -0.00005 0.00056 2.24982 A14 2.04752 0.00000 -0.00006 0.00000 -0.00009 2.04743 A15 2.11700 0.00000 0.00009 -0.00001 0.00009 2.11708 A16 2.11864 0.00000 -0.00003 0.00002 0.00000 2.11864 A17 2.12327 0.00000 0.00008 0.00003 0.00012 2.12339 A18 2.08337 -0.00001 0.00005 -0.00012 -0.00007 2.08330 A19 2.07644 0.00001 -0.00013 0.00009 -0.00005 2.07639 A20 2.08743 -0.00002 -0.00001 -0.00004 -0.00004 2.08739 A21 2.18029 0.00002 0.00025 -0.00004 0.00020 2.18050 A22 2.01520 0.00000 -0.00024 0.00009 -0.00015 2.01504 A23 2.05677 0.00000 -0.00007 0.00005 -0.00004 2.05673 A24 2.11031 0.00000 0.00006 -0.00002 0.00005 2.11036 A25 2.11607 0.00000 0.00002 -0.00004 -0.00001 2.11606 A26 2.33517 0.00003 0.00044 0.00016 0.00060 2.33577 A27 1.95768 -0.00002 -0.00020 -0.00012 -0.00033 1.95735 A28 1.98788 -0.00001 -0.00023 -0.00004 -0.00027 1.98761 A29 2.26677 0.00001 0.00028 0.00008 0.00037 2.26714 A30 2.02494 -0.00001 -0.00021 -0.00006 -0.00027 2.02467 A31 1.98995 0.00000 -0.00001 -0.00004 -0.00005 1.98990 A32 2.03653 0.00005 0.00010 0.00014 0.00024 2.03677 A33 2.15878 -0.00002 0.00001 -0.00005 -0.00003 2.15875 A34 2.08737 -0.00003 -0.00011 -0.00010 -0.00021 2.08716 A35 2.06041 -0.00003 -0.00005 -0.00017 -0.00022 2.06019 A36 2.13629 0.00003 0.00007 0.00017 0.00024 2.13653 A37 2.08615 0.00000 -0.00002 0.00000 -0.00002 2.08613 A38 2.09913 0.00001 0.00001 0.00003 0.00004 2.09918 A39 2.06715 -0.00001 -0.00007 0.00002 -0.00006 2.06710 A40 2.11690 0.00000 0.00006 -0.00005 0.00001 2.11691 A41 2.09389 0.00000 0.00000 -0.00002 -0.00001 2.09388 A42 2.09484 0.00000 0.00007 -0.00009 -0.00002 2.09482 A43 2.09446 0.00000 -0.00007 0.00010 0.00003 2.09449 A44 2.09557 0.00000 0.00001 -0.00002 -0.00002 2.09555 A45 2.09424 0.00000 -0.00005 0.00007 0.00002 2.09426 A46 2.09338 0.00000 0.00004 -0.00005 -0.00001 2.09337 A47 2.09408 0.00000 -0.00001 0.00004 0.00003 2.09411 A48 2.09616 0.00000 0.00001 -0.00002 -0.00001 2.09615 A49 2.09295 0.00000 0.00000 -0.00002 -0.00002 2.09293 A50 2.09742 -0.00001 0.00001 -0.00004 -0.00003 2.09739 A51 2.09667 0.00001 0.00002 0.00011 0.00013 2.09680 A52 2.08879 0.00000 -0.00003 -0.00008 -0.00010 2.08869 A53 1.83722 0.00000 -0.00252 -0.00003 -0.00286 1.83436 D1 0.32180 0.00005 0.02170 0.00021 0.02191 0.34370 D2 2.39297 0.00003 0.02160 0.00037 0.02192 2.41490 D3 -1.74313 0.00003 0.02284 0.00029 0.02317 -1.71995 D4 -0.32070 -0.00005 -0.02150 -0.00007 -0.02156 -0.34226 D5 -2.39282 -0.00003 -0.02172 -0.00006 -0.02173 -2.41455 D6 1.74691 -0.00003 -0.02254 -0.00017 -0.02275 1.72416 D7 -0.20189 -0.00004 -0.01364 -0.00028 -0.01387 -0.21575 D8 2.98640 -0.00002 -0.01106 -0.00020 -0.01123 2.97517 D9 -3.09552 0.00002 0.00257 0.00042 0.00297 -3.09254 D10 0.00286 0.00001 0.00041 0.00025 0.00066 0.00352 D11 0.00321 0.00001 0.00022 0.00036 0.00057 0.00379 D12 3.10159 -0.00001 -0.00195 0.00019 -0.00174 3.09985 D13 3.11581 -0.00002 -0.00281 -0.00015 -0.00296 3.11285 D14 -0.03421 -0.00002 -0.00231 -0.00041 -0.00271 -0.03692 D15 0.02610 0.00000 0.00007 -0.00007 0.00000 0.02610 D16 -3.12392 0.00000 0.00057 -0.00033 0.00024 -3.12368 D17 -0.01926 0.00000 -0.00026 -0.00029 -0.00054 -0.01980 D18 3.11380 -0.00001 -0.00051 -0.00019 -0.00069 3.11310 D19 -3.10848 0.00001 0.00240 -0.00009 0.00230 -3.10618 D20 0.02457 0.00001 0.00215 0.00001 0.00215 0.02672 D21 0.19731 0.00003 0.01299 -0.00011 0.01283 0.21014 D22 -2.99152 0.00001 0.01061 -0.00030 0.01028 -2.98124 D23 0.00560 0.00000 0.00002 -0.00004 -0.00003 0.00557 D24 3.13137 0.00000 0.00028 -0.00014 0.00015 3.13152 D25 -3.12744 0.00000 0.00027 -0.00014 0.00012 -3.12732 D26 -0.00167 0.00000 0.00053 -0.00023 0.00030 -0.00137 D27 0.02354 0.00001 0.00027 0.00031 0.00058 0.02412 D28 3.13951 0.00000 0.00012 0.00063 0.00076 3.14027 D29 -3.10229 0.00001 0.00000 0.00041 0.00041 -3.10189 D30 0.01368 0.00000 -0.00014 0.00073 0.00058 0.01426 D31 -0.03876 -0.00001 -0.00030 -0.00025 -0.00055 -0.03931 D32 3.11129 -0.00001 -0.00081 0.00001 -0.00080 3.11049 D33 3.12610 0.00000 -0.00018 -0.00054 -0.00072 3.12538 D34 -0.00704 0.00000 -0.00068 -0.00028 -0.00097 -0.00801 D35 0.48177 0.00000 -0.00213 -0.00156 -0.00369 0.47807 D36 -2.74172 0.00000 -0.00209 -0.00153 -0.00362 -2.74534 D37 -2.68450 -0.00001 -0.00226 -0.00126 -0.00352 -2.68802 D38 0.37520 -0.00001 -0.00223 -0.00122 -0.00345 0.37175 D39 -0.01929 -0.00001 -0.00100 0.00024 -0.00076 -0.02005 D40 3.05886 0.00000 0.00025 -0.00013 0.00013 3.05899 D41 -3.07793 -0.00001 -0.00104 0.00021 -0.00083 -3.07876 D42 0.00022 0.00000 0.00022 -0.00016 0.00006 0.00028 D43 2.52520 0.00000 0.00217 0.00038 0.00255 2.52775 D44 -0.65086 0.00001 0.00219 0.00033 0.00252 -0.64834 D45 -0.55398 0.00000 0.00094 0.00074 0.00168 -0.55230 D46 2.55315 0.00000 0.00096 0.00069 0.00165 2.55480 D47 2.80816 0.00000 0.00005 -0.00020 -0.00014 2.80801 D48 -0.36122 0.00000 0.00024 -0.00029 -0.00005 -0.36127 D49 -0.30045 0.00000 0.00003 -0.00015 -0.00012 -0.30057 D50 2.81336 0.00000 0.00022 -0.00025 -0.00003 2.81333 D51 3.12858 0.00000 0.00019 -0.00006 0.00013 3.12871 D52 -0.01333 0.00000 0.00004 0.00006 0.00010 -0.01323 D53 0.01395 0.00000 0.00000 0.00003 0.00004 0.01398 D54 -3.12796 0.00000 -0.00015 0.00015 0.00000 -3.12796 D55 -3.11530 0.00000 -0.00024 0.00014 -0.00010 -3.11541 D56 -0.00002 0.00000 -0.00027 0.00012 -0.00015 -0.00017 D57 -0.00189 0.00000 -0.00005 0.00004 -0.00001 -0.00190 D58 3.11340 0.00000 -0.00007 0.00002 -0.00005 3.11334 D59 -0.01338 0.00000 0.00005 -0.00007 -0.00002 -0.01340 D60 3.13016 0.00000 -0.00007 0.00007 0.00000 3.13017 D61 3.12854 0.00000 0.00021 -0.00019 0.00002 3.12856 D62 -0.01111 0.00000 0.00009 -0.00005 0.00004 -0.01107 D63 0.00071 0.00000 -0.00006 0.00003 -0.00003 0.00068 D64 -3.13783 0.00000 -0.00004 0.00007 0.00003 -3.13781 D65 3.14035 0.00000 0.00006 -0.00011 -0.00005 3.14030 D66 0.00181 0.00000 0.00008 -0.00008 0.00001 0.00182 D67 0.01132 0.00000 0.00002 0.00003 0.00005 0.01137 D68 -3.12964 0.00000 -0.00008 0.00005 -0.00003 -3.12967 D69 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D70 0.00890 0.00000 -0.00010 0.00002 -0.00009 0.00882 D71 -0.01070 0.00000 0.00004 -0.00007 -0.00003 -0.01073 D72 -3.12610 0.00000 0.00006 -0.00006 0.00000 -3.12609 D73 3.13026 0.00000 0.00014 -0.00009 0.00005 3.13031 D74 0.01486 0.00000 0.00016 -0.00007 0.00009 0.01494 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.035367 0.001800 NO RMS Displacement 0.006105 0.001200 NO Predicted change in Energy=-2.465956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319891 1.086085 0.379405 2 8 0 0.218546 0.565468 1.698978 3 6 0 1.483481 0.140725 2.009625 4 6 0 2.256679 0.124242 0.857945 5 6 0 3.555841 -0.316575 0.868392 6 6 0 4.083323 -0.728728 2.095395 7 6 0 3.322764 -0.702206 3.266236 8 6 0 1.974940 -0.276266 3.214313 9 1 0 1.352858 -0.272344 4.100190 10 6 0 3.802063 -1.118586 4.589182 11 6 0 5.011813 -1.157025 5.170040 12 6 0 6.340726 -0.789388 4.624771 13 6 0 7.313944 -0.166207 5.582840 14 6 0 8.666203 -0.179681 5.244697 15 6 0 9.602325 0.395746 6.087446 16 6 0 9.192336 1.004322 7.269113 17 6 0 7.845987 1.034730 7.604831 18 6 0 6.908412 0.445285 6.767141 19 1 0 5.857747 0.484534 7.026752 20 1 0 7.525141 1.517916 8.518931 21 1 0 9.923889 1.457609 7.926841 22 1 0 10.652725 0.373645 5.825942 23 1 0 8.960242 -0.648354 4.314199 24 8 0 6.678674 -0.997208 3.477808 25 1 0 5.029024 -1.451170 6.213626 26 1 0 2.985313 -1.392084 5.254001 27 1 0 5.097924 -1.090087 2.139975 28 1 0 4.144628 -0.351233 -0.037955 29 8 0 1.501087 0.540874 -0.200078 30 1 0 -0.544658 0.775012 -0.201361 31 1 0 0.412551 2.176249 0.424948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422177 0.000000 3 C 2.214783 1.370025 0.000000 4 C 2.214790 2.248556 1.387254 0.000000 5 C 3.560609 3.550410 2.409608 1.371951 0.000000 6 C 4.516813 4.094947 2.742715 2.365474 1.397729 7 C 4.533103 3.701278 2.381715 2.760329 2.439814 8 C 3.554138 2.467727 1.366268 2.406710 2.829173 9 H 4.093482 2.784674 2.134983 3.389148 3.911472 10 C 5.891376 4.902132 3.689959 4.225512 3.814200 11 C 7.070775 6.163656 4.911364 5.275089 4.618483 12 C 7.602038 6.919319 5.594365 5.630553 4.699949 13 C 8.806859 8.121847 6.845172 6.927115 6.030919 14 C 9.743416 9.191859 7.884151 7.772899 6.729531 15 C 10.918878 10.360635 9.088965 9.021081 8.019096 16 C 11.233657 10.571087 9.372004 9.485829 8.630416 17 C 10.433194 9.658010 8.519804 8.808508 8.100061 18 C 9.199044 8.393749 7.221952 7.527303 6.827548 19 H 8.672770 7.758370 6.665130 7.152039 6.623137 20 H 10.879063 10.040181 8.987179 9.401581 8.812007 21 H 12.220418 11.566152 10.391733 10.513480 9.670651 22 H 11.702128 11.222331 9.934463 9.758933 8.684439 23 H 9.651247 9.204889 7.863565 7.581580 6.418039 24 O 7.373896 6.880367 5.517290 5.260738 4.126064 25 H 7.915285 6.898519 5.725262 6.233068 5.659426 26 H 6.083378 4.911740 3.889856 4.706958 4.551460 27 H 5.537593 5.171428 3.820483 3.345275 2.143190 28 H 4.107151 4.389920 3.393569 2.143144 1.081358 29 O 1.424177 2.291709 2.245711 1.365254 2.469588 30 H 1.086968 2.058562 3.066615 3.064820 4.376074 31 H 1.095042 2.062863 2.793107 2.792674 4.036222 6 7 8 9 10 6 C 0.000000 7 C 1.396432 0.000000 8 C 2.429398 1.414478 0.000000 9 H 3.418030 2.181924 1.082488 0.000000 10 C 2.539698 1.467407 2.436830 2.637014 0.000000 11 C 3.240211 2.585385 3.717956 3.913462 1.342523 12 C 3.390764 3.310787 4.616575 5.041958 2.560165 13 C 4.787026 4.645802 5.841832 6.143620 3.771962 14 C 5.587695 5.721860 6.993195 7.402938 4.997109 15 C 6.903643 6.971199 8.178233 8.511712 6.179081 16 C 7.474813 7.306650 8.376879 8.551571 6.383088 17 C 6.900819 6.503837 7.447452 7.493442 5.484909 18 C 5.584321 5.141006 6.122285 6.204176 4.103487 19 H 5.379485 4.687853 5.494515 5.425094 3.568974 20 H 7.625964 7.083765 7.884339 7.799191 6.021244 21 H 8.538035 8.364263 9.402129 9.544557 7.433270 22 H 7.634739 7.838232 9.085535 9.480667 7.119544 23 H 5.358534 5.734308 7.081147 7.619677 5.186863 24 O 2.952794 3.375488 4.765952 5.410832 3.086224 25 H 4.286735 3.487030 4.438885 4.401186 2.062733 26 H 3.409173 2.130966 2.535001 2.291289 1.088056 27 H 1.077953 2.137781 3.401402 4.305423 2.771044 28 H 2.167359 3.422911 3.910295 4.992439 4.702826 29 O 3.680902 4.108417 3.542644 4.378996 5.566445 30 H 5.380942 5.400310 4.372687 4.816727 6.740103 31 H 4.970297 4.982746 4.029447 4.515217 6.299648 11 12 13 14 15 11 C 0.000000 12 C 1.482728 0.000000 13 C 2.540066 1.501136 0.000000 14 C 3.783562 2.482719 1.393960 0.000000 15 C 4.932092 3.765899 2.409793 1.384798 0.000000 16 C 5.153086 4.282712 2.782446 2.403526 1.390968 17 C 4.331805 3.804468 2.411175 2.778089 2.407381 18 C 2.952155 2.537014 1.393179 2.407955 2.778778 19 H 2.618721 2.761460 2.151478 3.391802 3.861612 20 H 4.968622 4.678780 3.391387 3.860630 3.389112 21 H 6.210053 5.365793 3.865609 3.384729 2.148100 22 H 5.881586 4.624803 3.390869 2.142496 1.082688 23 H 4.072014 2.641631 2.133591 1.082562 2.155648 24 O 2.380675 1.213640 2.350594 2.782179 4.159118 25 H 1.084385 2.164018 2.696272 3.972980 4.933771 26 H 2.041814 3.466694 4.510872 5.808831 6.904768 27 H 3.032027 2.794492 4.197335 4.816716 6.170888 28 H 5.340834 5.172604 6.455396 6.955608 8.238019 29 O 6.636733 6.962103 8.229911 9.027938 10.255930 30 H 7.966120 8.552625 9.803086 10.742948 11.943793 31 H 7.401338 7.847087 8.928616 9.843940 10.940111 16 17 18 19 20 16 C 0.000000 17 C 1.387908 0.000000 18 C 2.404331 1.388602 0.000000 19 H 3.383549 2.142426 1.082975 0.000000 20 H 2.146011 1.082585 2.144681 2.464687 0.000000 21 H 1.083165 2.144807 3.385677 4.276745 2.471477 22 H 2.147843 3.388106 3.861460 4.944296 4.282911 23 H 3.393629 3.860388 3.379790 4.273974 4.942875 24 O 4.969769 4.745915 3.599067 3.932491 5.696953 25 H 4.947389 4.006298 2.726723 2.257190 4.512261 26 H 6.952019 5.919626 4.588706 3.862022 6.303801 27 H 6.889035 6.475442 5.200568 5.190120 7.306445 28 H 8.983881 8.604250 7.387982 7.317333 9.388391 29 O 10.731212 10.070664 8.819890 8.438645 10.642602 30 H 12.274755 11.463289 10.208672 9.660268 11.904497 31 H 11.193776 10.397584 9.242070 8.723294 10.795133 21 22 23 24 25 21 H 0.000000 22 H 2.473855 0.000000 23 H 4.291256 2.488845 0.000000 24 O 6.029216 4.815190 2.454955 0.000000 25 H 5.946075 5.925054 4.439235 3.226782 0.000000 26 H 7.962956 7.888861 6.093943 4.117245 2.258568 27 H 7.954151 6.825297 4.454198 2.072968 4.090203 28 H 10.005486 8.790111 6.497666 4.381696 6.408922 29 O 11.740138 10.958713 8.799544 6.534521 7.586184 30 H 13.271175 12.722848 10.618822 8.297805 8.784866 31 H 12.135090 11.716710 9.806512 7.658661 8.244924 26 27 28 29 30 26 H 0.000000 27 H 3.775114 0.000000 28 H 5.516537 2.489589 0.000000 29 O 5.973796 4.590547 2.794719 0.000000 30 H 6.849669 6.387423 4.825405 2.059100 0.000000 31 H 6.532369 5.963471 4.531098 2.061557 1.808860 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.476253 -0.180017 1.081455 2 8 0 -4.752253 -1.212254 0.423505 3 6 0 -3.556894 -0.639819 0.076513 4 6 0 -3.642726 0.734966 0.241051 5 6 0 -2.602553 1.566571 -0.088681 6 6 0 -1.435973 0.971608 -0.577306 7 6 0 -1.328508 -0.411975 -0.732775 8 6 0 -2.432459 -1.238257 -0.417658 9 1 0 -2.388101 -2.311057 -0.555182 10 6 0 -0.141862 -1.110962 -1.239306 11 6 0 1.172022 -0.835173 -1.235238 12 6 0 1.894176 0.346206 -0.704840 13 6 0 3.246271 0.095845 -0.102705 14 6 0 4.114688 1.178033 0.030881 15 6 0 5.367470 1.002429 0.594235 16 6 0 5.757092 -0.254850 1.043942 17 6 0 4.891812 -1.333788 0.927881 18 6 0 3.641019 -1.161208 0.349999 19 1 0 2.964251 -2.003350 0.275053 20 1 0 5.190220 -2.310227 1.287757 21 1 0 6.735568 -0.391878 1.487850 22 1 0 6.042794 1.843658 0.686350 23 1 0 3.784957 2.149350 -0.315184 24 8 0 1.466497 1.480303 -0.766761 25 1 0 1.821345 -1.608304 -1.630887 26 1 0 -0.385098 -2.090506 -1.645750 27 1 0 -0.601416 1.594614 -0.855445 28 1 0 -2.685642 2.639475 0.017665 29 8 0 -4.887779 1.058915 0.698016 30 1 0 -6.514258 -0.202298 0.759665 31 1 0 -5.380268 -0.302858 2.165343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2127234 0.1410405 0.1355460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.4746319691 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.03D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000932 -0.000065 0.000015 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466496428 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002450 -0.000054565 0.000015034 2 8 -0.000035031 0.000090845 0.000015548 3 6 0.000012430 -0.000038980 0.000010982 4 6 -0.000030224 -0.000026191 -0.000005996 5 6 0.000016404 -0.000010684 0.000011298 6 6 -0.000012078 0.000016583 -0.000003932 7 6 -0.000020823 -0.000008449 0.000001226 8 6 0.000020063 -0.000001735 0.000010312 9 1 0.000001533 0.000003980 0.000008241 10 6 0.000007137 0.000011342 -0.000003801 11 6 0.000005344 -0.000004123 -0.000004485 12 6 -0.000000445 0.000002332 0.000019789 13 6 0.000003803 -0.000000271 0.000005198 14 6 -0.000001429 -0.000010914 -0.000003986 15 6 0.000006102 0.000004788 0.000002869 16 6 0.000009292 -0.000007812 -0.000016147 17 6 0.000008732 -0.000002325 -0.000006856 18 6 0.000006417 -0.000005011 -0.000012099 19 1 0.000005541 0.000001543 0.000001858 20 1 0.000008336 0.000002927 -0.000003869 21 1 0.000005725 -0.000004333 -0.000006022 22 1 0.000003966 -0.000010616 -0.000011951 23 1 0.000000384 -0.000003468 -0.000009119 24 8 -0.000004964 -0.000005869 -0.000017454 25 1 -0.000003159 0.000004817 0.000003583 26 1 -0.000002715 0.000003107 0.000003720 27 1 -0.000009678 -0.000004665 -0.000004142 28 1 -0.000009634 -0.000005147 0.000004350 29 8 0.000042997 0.000090502 -0.000009964 30 1 -0.000031849 -0.000027453 -0.000001532 31 1 -0.000004628 -0.000000154 0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090845 RMS 0.000018936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038555 RMS 0.000009634 Search for a local minimum. Step number 27 out of a maximum of 170 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 16 17 18 19 20 22 23 24 25 26 27 DE= -2.29D-06 DEPred=-2.47D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 6.3329D-01 1.8199D-01 Trust test= 9.29D-01 RLast= 6.07D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00293 0.00321 0.00810 0.01314 Eigenvalues --- 0.01622 0.01814 0.01954 0.02110 0.02160 Eigenvalues --- 0.02181 0.02198 0.02204 0.02216 0.02225 Eigenvalues --- 0.02240 0.02245 0.02250 0.02263 0.02277 Eigenvalues --- 0.02302 0.02311 0.02353 0.02458 0.02791 Eigenvalues --- 0.05861 0.07611 0.09938 0.11750 0.11869 Eigenvalues --- 0.15363 0.15845 0.15908 0.15959 0.15992 Eigenvalues --- 0.15999 0.16014 0.16020 0.16039 0.16130 Eigenvalues --- 0.21051 0.21900 0.22064 0.22451 0.23265 Eigenvalues --- 0.23407 0.23579 0.24205 0.24549 0.24749 Eigenvalues --- 0.25034 0.26697 0.28563 0.31947 0.33616 Eigenvalues --- 0.34462 0.34644 0.34923 0.35493 0.35509 Eigenvalues --- 0.35553 0.35632 0.35713 0.35723 0.35753 Eigenvalues --- 0.35963 0.36392 0.36720 0.38255 0.40102 Eigenvalues --- 0.40477 0.42182 0.42556 0.42877 0.44779 Eigenvalues --- 0.45839 0.46286 0.46710 0.47915 0.48436 Eigenvalues --- 0.48956 0.49700 0.50719 0.51520 0.52584 Eigenvalues --- 0.92673 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.05960586D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45589 0.35017 0.61391 -0.21667 -0.20330 Iteration 1 RMS(Cart)= 0.00250743 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68753 -0.00001 0.00017 -0.00007 0.00009 2.68762 R2 2.69130 0.00001 0.00012 0.00000 0.00011 2.69141 R3 2.05407 0.00004 0.00012 0.00003 0.00014 2.05421 R4 2.06933 0.00000 -0.00009 0.00000 -0.00009 2.06924 R5 2.58897 0.00004 -0.00016 0.00008 -0.00008 2.58890 R6 2.62153 0.00002 -0.00005 -0.00002 -0.00006 2.62147 R7 2.58187 0.00001 -0.00003 0.00003 -0.00001 2.58187 R8 2.59261 0.00001 -0.00002 0.00005 0.00002 2.59263 R9 2.57996 0.00000 -0.00006 -0.00006 -0.00011 2.57985 R10 2.64132 -0.00002 0.00005 -0.00007 -0.00002 2.64131 R11 2.04347 0.00000 0.00001 -0.00002 -0.00001 2.04346 R12 2.63887 0.00000 -0.00004 0.00002 -0.00001 2.63886 R13 2.03704 0.00000 0.00001 -0.00002 0.00000 2.03703 R14 2.67298 -0.00001 0.00004 -0.00003 0.00002 2.67299 R15 2.77300 0.00000 0.00001 -0.00007 -0.00006 2.77294 R16 2.04561 0.00000 -0.00001 0.00001 0.00000 2.04560 R17 2.53700 0.00001 -0.00001 0.00005 0.00004 2.53704 R18 2.05613 0.00000 0.00003 -0.00002 0.00001 2.05614 R19 2.80195 0.00000 0.00001 -0.00006 -0.00005 2.80190 R20 2.04919 0.00000 0.00002 -0.00002 0.00000 2.04919 R21 2.83674 0.00000 0.00006 -0.00002 0.00004 2.83677 R22 2.29345 0.00001 0.00000 0.00002 0.00002 2.29347 R23 2.63420 0.00000 0.00003 -0.00002 0.00001 2.63422 R24 2.63273 -0.00001 0.00002 -0.00003 0.00000 2.63272 R25 2.61689 0.00000 -0.00002 0.00002 0.00001 2.61690 R26 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R27 2.62855 -0.00001 0.00003 -0.00004 -0.00001 2.62854 R28 2.04598 0.00000 0.00000 0.00000 0.00000 2.04599 R29 2.62277 0.00000 0.00001 0.00000 0.00001 2.62277 R30 2.04689 0.00000 0.00001 -0.00001 0.00000 2.04688 R31 2.62408 0.00000 -0.00001 0.00000 -0.00001 2.62407 R32 2.04579 0.00000 0.00001 -0.00001 0.00001 2.04580 R33 2.04653 0.00000 0.00002 -0.00002 0.00000 2.04653 A1 1.87182 0.00003 0.00045 0.00005 0.00038 1.87220 A2 1.91167 -0.00001 -0.00004 -0.00018 -0.00019 1.91148 A3 1.90909 -0.00002 -0.00001 0.00004 0.00006 1.90915 A4 1.90998 0.00000 -0.00019 0.00001 -0.00015 1.90983 A5 1.90484 -0.00002 0.00000 0.00005 0.00008 1.90491 A6 1.95458 0.00001 -0.00018 0.00003 -0.00016 1.95443 A7 1.83183 -0.00001 0.00082 -0.00004 0.00066 1.83249 A8 1.90715 0.00000 0.00025 -0.00003 0.00018 1.90733 A9 2.24807 0.00001 -0.00023 0.00006 -0.00014 2.24793 A10 2.12691 0.00000 0.00002 -0.00003 -0.00001 2.12690 A11 2.12385 -0.00001 -0.00001 -0.00001 -0.00001 2.12383 A12 1.90845 0.00001 0.00019 0.00004 0.00019 1.90864 A13 2.24982 0.00000 -0.00015 -0.00004 -0.00015 2.24967 A14 2.04743 0.00000 0.00003 0.00001 0.00003 2.04746 A15 2.11708 0.00000 -0.00002 -0.00001 -0.00003 2.11706 A16 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A17 2.12339 0.00001 -0.00004 0.00002 -0.00001 2.12338 A18 2.08330 -0.00001 0.00008 -0.00007 0.00000 2.08330 A19 2.07639 0.00000 -0.00004 0.00005 0.00001 2.07640 A20 2.08739 0.00000 0.00001 -0.00004 -0.00003 2.08736 A21 2.18050 0.00000 0.00001 0.00007 0.00008 2.18058 A22 2.01504 0.00000 -0.00002 -0.00002 -0.00005 2.01499 A23 2.05673 0.00000 0.00000 0.00005 0.00004 2.05677 A24 2.11036 0.00000 -0.00002 -0.00002 -0.00003 2.11033 A25 2.11606 0.00000 0.00002 -0.00003 -0.00001 2.11605 A26 2.33577 0.00001 -0.00017 0.00033 0.00017 2.33594 A27 1.95735 -0.00001 0.00011 -0.00019 -0.00007 1.95728 A28 1.98761 0.00000 0.00005 -0.00014 -0.00009 1.98752 A29 2.26714 0.00000 -0.00008 0.00020 0.00012 2.26725 A30 2.02467 0.00000 0.00007 -0.00015 -0.00008 2.02460 A31 1.98990 0.00000 0.00001 -0.00005 -0.00003 1.98987 A32 2.03677 0.00002 -0.00010 0.00006 -0.00003 2.03674 A33 2.15875 -0.00002 0.00004 -0.00001 0.00003 2.15878 A34 2.08716 0.00000 0.00006 -0.00006 0.00000 2.08716 A35 2.06019 -0.00001 0.00010 -0.00008 0.00002 2.06021 A36 2.13653 0.00001 -0.00010 0.00009 -0.00001 2.13652 A37 2.08613 0.00000 0.00000 -0.00001 -0.00001 2.08612 A38 2.09918 0.00000 -0.00002 0.00002 0.00001 2.09918 A39 2.06710 0.00000 -0.00001 0.00001 0.00000 2.06710 A40 2.11691 0.00000 0.00003 -0.00003 -0.00001 2.11690 A41 2.09388 0.00000 0.00001 -0.00001 -0.00001 2.09387 A42 2.09482 0.00000 0.00004 -0.00006 -0.00002 2.09480 A43 2.09449 0.00001 -0.00005 0.00007 0.00002 2.09451 A44 2.09555 0.00000 0.00001 -0.00001 0.00000 2.09555 A45 2.09426 0.00000 -0.00004 0.00005 0.00001 2.09427 A46 2.09337 0.00000 0.00003 -0.00004 -0.00001 2.09336 A47 2.09411 0.00000 -0.00002 0.00003 0.00001 2.09412 A48 2.09615 0.00000 0.00001 -0.00001 -0.00001 2.09614 A49 2.09293 0.00000 0.00001 -0.00002 0.00000 2.09292 A50 2.09739 0.00000 0.00002 -0.00002 0.00000 2.09739 A51 2.09680 0.00000 -0.00007 0.00008 0.00001 2.09682 A52 2.08869 0.00000 0.00005 -0.00007 -0.00001 2.08868 A53 1.83436 -0.00001 0.00079 -0.00002 0.00066 1.83502 D1 0.34370 -0.00003 -0.00502 0.00007 -0.00495 0.33875 D2 2.41490 -0.00001 -0.00501 0.00001 -0.00501 2.40988 D3 -1.71995 -0.00002 -0.00527 -0.00004 -0.00529 -1.72525 D4 -0.34226 0.00004 0.00490 0.00007 0.00497 -0.33729 D5 -2.41455 0.00002 0.00478 0.00025 0.00506 -2.40949 D6 1.72416 0.00002 0.00513 0.00018 0.00529 1.72945 D7 -0.21575 0.00002 0.00321 -0.00019 0.00304 -0.21272 D8 2.97517 0.00002 0.00256 -0.00010 0.00247 2.97764 D9 -3.09254 0.00000 -0.00078 0.00031 -0.00048 -3.09302 D10 0.00352 0.00000 -0.00024 0.00025 0.00001 0.00353 D11 0.00379 0.00000 -0.00019 0.00023 0.00004 0.00383 D12 3.09985 0.00001 0.00035 0.00017 0.00053 3.10038 D13 3.11285 0.00000 0.00072 -0.00029 0.00043 3.11329 D14 -0.03692 0.00000 0.00077 -0.00029 0.00048 -0.03644 D15 0.02610 -0.00001 -0.00002 -0.00019 -0.00021 0.02589 D16 -3.12368 0.00000 0.00003 -0.00019 -0.00016 -3.12384 D17 -0.01980 0.00000 0.00022 -0.00012 0.00010 -0.01969 D18 3.11310 0.00000 0.00019 -0.00011 0.00008 3.11318 D19 -3.10618 -0.00001 -0.00045 -0.00005 -0.00050 -3.10668 D20 0.02672 -0.00001 -0.00047 -0.00005 -0.00052 0.02620 D21 0.21014 -0.00003 -0.00283 -0.00020 -0.00306 0.20708 D22 -2.98124 -0.00002 -0.00224 -0.00026 -0.00251 -2.98376 D23 0.00557 0.00000 -0.00006 -0.00002 -0.00008 0.00550 D24 3.13152 0.00000 -0.00002 -0.00018 -0.00020 3.13132 D25 -3.12732 0.00000 -0.00003 -0.00002 -0.00005 -3.12737 D26 -0.00137 0.00000 0.00001 -0.00019 -0.00018 -0.00155 D27 0.02412 0.00000 -0.00014 0.00005 -0.00009 0.02403 D28 3.14027 0.00001 -0.00033 0.00045 0.00012 3.14039 D29 -3.10189 0.00000 -0.00018 0.00021 0.00003 -3.10186 D30 0.01426 0.00000 -0.00037 0.00062 0.00024 0.01451 D31 -0.03931 0.00000 0.00017 0.00005 0.00023 -0.03909 D32 3.11049 0.00000 0.00012 0.00006 0.00018 3.11067 D33 3.12538 0.00000 0.00035 -0.00031 0.00003 3.12541 D34 -0.00801 0.00000 0.00030 -0.00031 -0.00001 -0.00802 D35 0.47807 -0.00001 0.00102 -0.00215 -0.00113 0.47695 D36 -2.74534 -0.00001 0.00094 -0.00203 -0.00109 -2.74644 D37 -2.68802 0.00000 0.00083 -0.00176 -0.00092 -2.68894 D38 0.37175 0.00000 0.00075 -0.00164 -0.00089 0.37086 D39 -0.02005 -0.00001 -0.00013 -0.00007 -0.00019 -0.02025 D40 3.05899 0.00000 0.00000 -0.00003 -0.00003 3.05896 D41 -3.07876 -0.00001 -0.00005 -0.00018 -0.00023 -3.07899 D42 0.00028 0.00000 0.00008 -0.00014 -0.00006 0.00022 D43 2.52775 0.00000 -0.00082 0.00166 0.00084 2.52858 D44 -0.64834 0.00000 -0.00077 0.00152 0.00075 -0.64759 D45 -0.55230 0.00000 -0.00095 0.00162 0.00067 -0.55163 D46 2.55480 0.00000 -0.00090 0.00148 0.00058 2.55538 D47 2.80801 0.00000 0.00018 -0.00055 -0.00038 2.80763 D48 -0.36127 0.00000 0.00024 -0.00065 -0.00041 -0.36168 D49 -0.30057 0.00000 0.00012 -0.00042 -0.00030 -0.30087 D50 2.81333 0.00000 0.00019 -0.00052 -0.00033 2.81300 D51 3.12871 0.00000 0.00004 -0.00007 -0.00003 3.12868 D52 -0.01323 0.00000 -0.00003 0.00002 0.00000 -0.01323 D53 0.01398 0.00000 -0.00002 0.00002 0.00000 0.01399 D54 -3.12796 0.00000 -0.00009 0.00012 0.00003 -3.12793 D55 -3.11541 0.00000 -0.00009 0.00014 0.00005 -3.11535 D56 -0.00017 0.00000 -0.00008 0.00014 0.00006 -0.00010 D57 -0.00190 0.00000 -0.00003 0.00004 0.00002 -0.00188 D58 3.11334 0.00000 -0.00001 0.00004 0.00003 3.11337 D59 -0.01340 0.00000 0.00004 -0.00006 -0.00002 -0.01341 D60 3.13017 0.00000 -0.00004 0.00001 -0.00003 3.13014 D61 3.12856 0.00000 0.00011 -0.00016 -0.00004 3.12851 D62 -0.01107 0.00000 0.00004 -0.00009 -0.00005 -0.01112 D63 0.00068 0.00000 -0.00002 0.00003 0.00000 0.00068 D64 -3.13781 0.00000 -0.00003 0.00003 0.00000 -3.13781 D65 3.14030 0.00000 0.00005 -0.00004 0.00002 3.14032 D66 0.00182 0.00000 0.00004 -0.00004 0.00001 0.00183 D67 0.01137 0.00000 -0.00002 0.00004 0.00002 0.01139 D68 -3.12967 0.00000 -0.00004 0.00004 0.00001 -3.12966 D69 -3.13333 0.00000 -0.00001 0.00003 0.00002 -3.13330 D70 0.00882 0.00000 -0.00003 0.00004 0.00001 0.00883 D71 -0.01073 0.00000 0.00004 -0.00007 -0.00003 -0.01076 D72 -3.12609 0.00000 0.00003 -0.00007 -0.00004 -3.12613 D73 3.13031 0.00000 0.00006 -0.00008 -0.00002 3.13029 D74 0.01494 0.00000 0.00005 -0.00008 -0.00003 0.01492 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016075 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-7.293874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317379 1.083207 0.377879 2 8 0 0.218032 0.565461 1.698787 3 6 0 1.483116 0.141160 2.009256 4 6 0 2.256526 0.125501 0.857746 5 6 0 3.556057 -0.314255 0.868384 6 6 0 4.083629 -0.726296 2.095378 7 6 0 3.322828 -0.700624 3.266074 8 6 0 1.974719 -0.275581 3.213968 9 1 0 1.352496 -0.272170 4.099748 10 6 0 3.802113 -1.116779 4.589062 11 6 0 5.011812 -1.155377 5.170061 12 6 0 6.340942 -0.788413 4.624948 13 6 0 7.314549 -0.166236 5.583306 14 6 0 8.666871 -0.180856 5.245433 15 6 0 9.603338 0.393643 6.088438 16 6 0 9.193644 1.002448 7.270086 17 6 0 7.847248 1.034008 7.605529 18 6 0 6.909326 0.445472 6.767599 19 1 0 5.858649 0.485598 7.027031 20 1 0 7.526644 1.517382 8.519619 21 1 0 9.925453 1.455013 7.928025 22 1 0 10.653769 0.370619 5.827135 23 1 0 8.960685 -0.649652 4.314925 24 8 0 6.678825 -0.996078 3.477924 25 1 0 5.028762 -1.449298 6.213714 26 1 0 2.985298 -1.390003 5.253920 27 1 0 5.098457 -1.087002 2.140038 28 1 0 4.145055 -0.348206 -0.037848 29 8 0 1.501201 0.542231 -0.200356 30 1 0 -0.545652 0.766506 -0.202243 31 1 0 0.404648 2.173881 0.420604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422227 0.000000 3 C 2.215353 1.369985 0.000000 4 C 2.215348 2.248638 1.387221 0.000000 5 C 3.561254 3.550476 2.409581 1.371962 0.000000 6 C 4.517604 4.094967 2.742730 2.365501 1.397721 7 C 4.533923 3.701232 2.381751 2.760349 2.439794 8 C 3.554783 2.467605 1.366264 2.406670 2.829114 9 H 4.093998 2.784465 2.134961 3.389098 3.911414 10 C 5.892145 4.901965 3.689927 4.225496 3.814188 11 C 7.072056 6.163712 4.911557 5.275254 4.618564 12 C 7.604201 6.919929 5.595036 5.631119 4.700232 13 C 8.810106 8.123141 6.846455 6.928176 6.031472 14 C 9.747048 9.193398 7.885612 7.774199 6.730287 15 C 10.923141 10.362554 9.090736 9.022621 8.019955 16 C 11.238199 10.573171 9.373921 9.487399 8.631215 17 C 10.437446 9.659921 8.521598 8.809889 8.100695 18 C 9.202662 8.395276 7.223447 7.528432 6.828054 19 H 8.676061 7.759711 6.666483 7.152974 6.623490 20 H 10.883471 10.042196 8.989051 9.402966 8.812595 21 H 12.225303 11.568437 10.393801 10.515174 9.671507 22 H 11.706542 11.224340 9.936284 9.760563 8.685377 23 H 9.654526 9.206229 7.864829 7.582790 6.418811 24 O 7.375751 6.880812 5.517762 5.261179 4.126289 25 H 7.916293 6.898329 5.725263 6.233111 5.659482 26 H 6.083612 4.911270 3.889583 4.706825 4.551475 27 H 5.538386 5.171449 3.820495 3.345296 2.143184 28 H 4.107661 4.390011 3.393529 2.143136 1.081355 29 O 1.424235 2.292118 2.245789 1.365196 2.469455 30 H 1.087044 2.058531 3.065564 3.063767 4.374735 31 H 1.094993 2.062909 2.796223 2.795784 4.040137 6 7 8 9 10 6 C 0.000000 7 C 1.396426 0.000000 8 C 2.429380 1.414488 0.000000 9 H 3.418013 2.181924 1.082487 0.000000 10 C 2.539722 1.467377 2.436774 2.636933 0.000000 11 C 3.240264 2.585465 3.718101 3.913593 1.342542 12 C 3.390876 3.311080 4.617116 5.042512 2.560227 13 C 4.787291 4.646393 5.842902 6.144774 3.772169 14 C 5.588064 5.722483 6.994334 7.404121 4.997263 15 C 6.904055 6.971941 8.179625 8.513200 6.179297 16 C 7.475186 7.307465 8.378444 8.553321 6.383386 17 C 6.901106 6.504629 7.448989 7.495226 5.485260 18 C 5.584554 5.141709 6.123606 6.205706 4.103830 19 H 5.379645 4.688529 5.495794 5.426658 3.569404 20 H 7.626225 7.084585 7.885969 7.801144 6.021645 21 H 8.538430 8.365119 9.403800 9.546437 7.433578 22 H 7.635180 7.838959 9.086920 9.482126 7.119716 23 H 5.358912 5.734816 7.082073 7.620586 5.186928 24 O 2.952839 3.375631 4.766278 5.411145 3.086206 25 H 4.286805 3.487019 4.438836 4.401070 2.062700 26 H 3.409285 2.130892 2.534681 2.290787 1.088060 27 H 1.077952 2.137779 3.401392 4.305419 2.771121 28 H 2.167344 3.422888 3.910236 4.992381 4.702830 29 O 3.680827 4.108424 3.542688 4.379069 5.566420 30 H 5.379383 5.398781 4.371352 4.815490 6.738429 31 H 4.975017 4.987510 4.033345 4.518593 6.304543 11 12 13 14 15 11 C 0.000000 12 C 1.482700 0.000000 13 C 2.540034 1.501155 0.000000 14 C 3.783494 2.482755 1.393967 0.000000 15 C 4.932037 3.765938 2.409808 1.384802 0.000000 16 C 5.153061 4.282739 2.782453 2.403522 1.390965 17 C 4.331814 3.804477 2.411170 2.778080 2.407381 18 C 2.952186 2.537023 1.393177 2.407953 2.778785 19 H 2.618830 2.761470 2.151482 3.391808 3.861619 20 H 4.968657 4.678786 3.391384 3.860624 3.389113 21 H 6.210022 5.365818 3.865615 3.384730 2.148103 22 H 5.881504 4.624834 3.390878 2.142491 1.082689 23 H 4.071931 2.641670 2.133599 1.082563 2.155648 24 O 2.380681 1.213653 2.350620 2.782265 4.159192 25 H 1.084383 2.163969 2.696013 3.972700 4.933444 26 H 2.041773 3.466679 4.510933 5.808818 6.904800 27 H 3.032033 2.794226 4.197019 4.816446 6.170585 28 H 5.340891 5.172752 6.455709 6.956140 8.238603 29 O 6.636840 6.962561 8.230898 9.029191 10.257467 30 H 7.964967 8.552469 9.804354 10.744545 11.946284 31 H 7.407244 7.854380 8.937359 9.853329 10.950319 16 17 18 19 20 16 C 0.000000 17 C 1.387912 0.000000 18 C 2.404335 1.388597 0.000000 19 H 3.383549 2.142415 1.082975 0.000000 20 H 2.146015 1.082588 2.144679 2.464671 0.000000 21 H 1.083164 2.144804 3.385674 4.276733 2.471469 22 H 2.147855 3.388116 3.861468 4.944304 4.282925 23 H 3.393623 3.860379 3.379790 4.273984 4.942870 24 O 4.969800 4.745902 3.599049 3.932456 5.696925 25 H 4.947042 4.005973 2.726437 2.256994 4.511962 26 H 6.952144 5.919835 4.588919 3.862376 6.304085 27 H 6.888668 6.475039 5.200196 5.189765 7.306022 28 H 8.984343 8.604532 7.388182 7.317387 9.388599 29 O 10.732799 10.072041 8.820973 8.439531 10.644005 30 H 12.277836 11.466196 10.210703 9.662111 11.907840 31 H 11.204201 10.407438 9.251085 8.731627 10.804992 21 22 23 24 25 21 H 0.000000 22 H 2.473883 0.000000 23 H 4.291257 2.488828 0.000000 24 O 6.029249 4.815270 2.455090 0.000000 25 H 5.945710 5.924714 4.439014 3.226866 0.000000 26 H 7.963084 7.888841 6.093856 4.117218 2.258421 27 H 7.953775 6.825015 4.454011 2.072624 4.090348 28 H 10.005985 8.790796 6.498292 4.381824 6.409007 29 O 11.741881 10.960365 8.800696 6.534824 7.586183 30 H 13.274764 12.725453 10.619828 8.297192 8.783416 31 H 12.145941 11.727183 9.815490 7.665582 8.250454 26 27 28 29 30 26 H 0.000000 27 H 3.775382 0.000000 28 H 5.516628 2.489575 0.000000 29 O 5.973708 4.590435 2.794504 0.000000 30 H 6.847471 6.385745 4.824141 2.059104 0.000000 31 H 6.536204 5.968388 4.534506 2.061626 1.808788 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.479412 -0.179337 1.077671 2 8 0 -4.752978 -1.212097 0.423125 3 6 0 -3.557555 -0.639671 0.076498 4 6 0 -3.643103 0.735073 0.241256 5 6 0 -2.602465 1.566443 -0.087644 6 6 0 -1.435778 0.971288 -0.575759 7 6 0 -1.328606 -0.412284 -0.731472 8 6 0 -2.432949 -1.238314 -0.417027 9 1 0 -2.388772 -2.311114 -0.554596 10 6 0 -0.141905 -1.111590 -1.237347 11 6 0 1.172031 -0.835955 -1.233417 12 6 0 1.894424 0.345728 -0.704102 13 6 0 3.246930 0.095727 -0.102694 14 6 0 4.115580 1.177924 0.029374 15 6 0 5.368725 1.002655 0.592034 16 6 0 5.758482 -0.254279 1.042578 17 6 0 4.892978 -1.333207 0.928042 18 6 0 3.641831 -1.160979 0.350834 19 1 0 2.964928 -2.003116 0.277055 20 1 0 5.191502 -2.309370 1.288578 21 1 0 6.737237 -0.391061 1.485944 22 1 0 6.044211 1.843886 0.682937 23 1 0 3.785730 2.148990 -0.317285 24 8 0 1.466692 1.479799 -0.766405 25 1 0 1.821213 -1.609510 -1.628466 26 1 0 -0.385148 -2.091407 -1.643138 27 1 0 -0.600946 1.594141 -0.853408 28 1 0 -2.685306 2.639339 0.018941 29 8 0 -4.888037 1.059460 0.698062 30 1 0 -6.515756 -0.200587 0.750249 31 1 0 -5.389555 -0.302809 2.161963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139479 0.1409939 0.1354893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.4213430015 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.02D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 0.000011 0.000011 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466497090 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005387 -0.000025775 0.000008991 2 8 -0.000015575 0.000043217 0.000001139 3 6 0.000011265 -0.000011154 0.000007681 4 6 -0.000026225 -0.000000933 -0.000002084 5 6 0.000008784 -0.000008242 0.000007838 6 6 -0.000012205 0.000006573 -0.000002104 7 6 -0.000012977 0.000000531 0.000003257 8 6 0.000010656 -0.000006755 0.000005988 9 1 0.000001492 0.000005705 0.000007405 10 6 0.000004809 0.000006750 -0.000000252 11 6 0.000003159 -0.000003916 -0.000001812 12 6 0.000007312 -0.000003051 0.000018477 13 6 0.000005486 -0.000001006 -0.000004715 14 6 -0.000008146 -0.000009125 -0.000005432 15 6 0.000004071 0.000001388 0.000001667 16 6 0.000007559 -0.000007932 -0.000013453 17 6 0.000013396 -0.000000066 -0.000003547 18 6 0.000004168 -0.000006230 -0.000012582 19 1 0.000005658 0.000003133 0.000001840 20 1 0.000009089 0.000001606 -0.000004860 21 1 0.000006424 -0.000003448 -0.000006481 22 1 0.000003959 -0.000009636 -0.000011912 23 1 0.000000104 -0.000004027 -0.000009894 24 8 -0.000002139 0.000000150 -0.000005430 25 1 -0.000003327 0.000003503 0.000001328 26 1 -0.000000693 0.000004619 0.000002368 27 1 -0.000010977 -0.000003585 -0.000005256 28 1 -0.000008966 -0.000002819 0.000003042 29 8 0.000018244 0.000038053 0.000008111 30 1 -0.000020647 -0.000004832 0.000004384 31 1 0.000001629 -0.000002697 0.000006298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043217 RMS 0.000010130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023762 RMS 0.000005823 Search for a local minimum. Step number 28 out of a maximum of 170 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 16 17 18 19 20 22 23 24 25 26 27 28 DE= -6.62D-07 DEPred=-7.29D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.40D-02 DXMaxT set to 3.77D-01 ITU= 0 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00275 0.00367 0.00820 0.01313 Eigenvalues --- 0.01624 0.01821 0.01949 0.02110 0.02162 Eigenvalues --- 0.02182 0.02197 0.02204 0.02216 0.02225 Eigenvalues --- 0.02239 0.02244 0.02249 0.02263 0.02278 Eigenvalues --- 0.02301 0.02311 0.02360 0.02451 0.02804 Eigenvalues --- 0.05824 0.07578 0.09932 0.11764 0.11884 Eigenvalues --- 0.15358 0.15823 0.15907 0.15959 0.15992 Eigenvalues --- 0.15998 0.16011 0.16020 0.16039 0.16131 Eigenvalues --- 0.21015 0.21898 0.22064 0.22452 0.23256 Eigenvalues --- 0.23405 0.23577 0.24222 0.24554 0.24751 Eigenvalues --- 0.25024 0.26669 0.28586 0.31973 0.33591 Eigenvalues --- 0.34454 0.34652 0.34917 0.35491 0.35510 Eigenvalues --- 0.35554 0.35631 0.35713 0.35723 0.35750 Eigenvalues --- 0.35962 0.36392 0.36712 0.38251 0.40105 Eigenvalues --- 0.40479 0.42188 0.42557 0.42876 0.44771 Eigenvalues --- 0.45817 0.46280 0.46708 0.47915 0.48389 Eigenvalues --- 0.48949 0.49700 0.50718 0.51518 0.52602 Eigenvalues --- 0.92576 0.99270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.08208201D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31574 -0.34842 -0.10074 0.23167 -0.09825 Iteration 1 RMS(Cart)= 0.00160487 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68762 -0.00001 0.00007 -0.00003 0.00004 2.68766 R2 2.69141 0.00000 0.00006 0.00000 0.00006 2.69147 R3 2.05421 0.00002 0.00009 0.00002 0.00010 2.05432 R4 2.06924 -0.00001 -0.00006 -0.00001 -0.00007 2.06917 R5 2.58890 0.00002 -0.00006 0.00002 -0.00004 2.58886 R6 2.62147 0.00000 -0.00004 -0.00001 -0.00004 2.62143 R7 2.58187 0.00001 0.00000 0.00000 0.00000 2.58186 R8 2.59263 0.00001 0.00000 0.00001 0.00001 2.59264 R9 2.57985 -0.00001 -0.00005 -0.00003 -0.00009 2.57976 R10 2.64131 -0.00001 0.00000 -0.00001 -0.00001 2.64130 R11 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R12 2.63886 0.00000 -0.00001 0.00000 -0.00001 2.63885 R13 2.03703 -0.00001 0.00000 -0.00001 -0.00001 2.03702 R14 2.67299 -0.00001 0.00001 0.00000 0.00001 2.67300 R15 2.77294 0.00001 -0.00001 -0.00001 -0.00002 2.77292 R16 2.04560 0.00000 0.00000 0.00000 0.00000 2.04561 R17 2.53704 0.00001 0.00001 0.00002 0.00004 2.53707 R18 2.05614 0.00000 0.00000 0.00000 0.00001 2.05614 R19 2.80190 0.00000 -0.00001 -0.00004 -0.00005 2.80185 R20 2.04919 0.00000 -0.00001 0.00000 -0.00001 2.04918 R21 2.83677 0.00000 0.00002 -0.00001 0.00001 2.83678 R22 2.29347 0.00000 0.00000 0.00001 0.00002 2.29349 R23 2.63422 -0.00001 0.00000 0.00000 0.00000 2.63421 R24 2.63272 0.00000 0.00001 -0.00001 0.00000 2.63272 R25 2.61690 0.00000 0.00000 0.00000 0.00001 2.61690 R26 2.04575 0.00000 0.00000 0.00001 0.00001 2.04576 R27 2.62854 -0.00001 0.00000 0.00000 0.00000 2.62854 R28 2.04599 0.00000 0.00000 0.00000 0.00001 2.04599 R29 2.62277 0.00000 0.00000 -0.00001 0.00000 2.62277 R30 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R31 2.62407 0.00001 0.00000 0.00002 0.00001 2.62408 R32 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R33 2.04653 0.00000 0.00000 0.00001 0.00001 2.04653 A1 1.87220 0.00001 0.00022 0.00000 0.00021 1.87241 A2 1.91148 0.00000 -0.00003 -0.00003 -0.00006 1.91142 A3 1.90915 -0.00001 -0.00001 0.00001 0.00000 1.90915 A4 1.90983 0.00001 -0.00008 0.00007 -0.00001 1.90983 A5 1.90491 -0.00001 0.00001 -0.00005 -0.00004 1.90488 A6 1.95443 0.00000 -0.00010 0.00000 -0.00010 1.95433 A7 1.83249 0.00000 0.00040 0.00002 0.00040 1.83290 A8 1.90733 -0.00001 0.00011 -0.00002 0.00008 1.90741 A9 2.24793 0.00001 -0.00009 0.00002 -0.00007 2.24786 A10 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A11 2.12383 -0.00001 -0.00001 -0.00001 -0.00001 2.12382 A12 1.90864 0.00001 0.00011 0.00001 0.00012 1.90876 A13 2.24967 0.00000 -0.00009 -0.00001 -0.00010 2.24957 A14 2.04746 0.00000 0.00002 0.00000 0.00002 2.04748 A15 2.11706 0.00000 -0.00002 -0.00001 -0.00002 2.11704 A16 2.11863 0.00000 0.00000 0.00001 0.00000 2.11863 A17 2.12338 0.00001 -0.00001 0.00001 0.00000 2.12338 A18 2.08330 -0.00001 0.00000 -0.00001 -0.00001 2.08329 A19 2.07640 0.00000 0.00001 0.00000 0.00001 2.07641 A20 2.08736 0.00000 -0.00001 -0.00002 -0.00003 2.08733 A21 2.18058 0.00001 0.00001 0.00006 0.00007 2.18065 A22 2.01499 -0.00001 0.00000 -0.00004 -0.00004 2.01495 A23 2.05677 0.00000 0.00002 0.00001 0.00003 2.05680 A24 2.11033 0.00000 -0.00002 0.00000 -0.00001 2.11032 A25 2.11605 0.00000 0.00000 -0.00001 -0.00002 2.11604 A26 2.33594 0.00002 0.00003 0.00011 0.00014 2.33608 A27 1.95728 -0.00001 -0.00001 -0.00006 -0.00007 1.95721 A28 1.98752 -0.00001 -0.00002 -0.00005 -0.00007 1.98745 A29 2.26725 0.00001 0.00002 -0.00001 0.00002 2.26727 A30 2.02460 -0.00001 -0.00002 -0.00006 -0.00008 2.02452 A31 1.98987 0.00000 0.00000 0.00006 0.00007 1.98993 A32 2.03674 0.00002 0.00000 0.00005 0.00005 2.03679 A33 2.15878 -0.00001 0.00001 -0.00001 0.00000 2.15878 A34 2.08716 -0.00001 -0.00001 -0.00005 -0.00005 2.08710 A35 2.06021 -0.00001 0.00000 -0.00005 -0.00005 2.06016 A36 2.13652 0.00001 0.00001 0.00006 0.00007 2.13659 A37 2.08612 0.00000 -0.00001 0.00000 -0.00001 2.08611 A38 2.09918 0.00000 0.00000 0.00001 0.00001 2.09920 A39 2.06710 0.00000 0.00000 -0.00001 -0.00001 2.06709 A40 2.11690 0.00000 -0.00001 0.00000 -0.00001 2.11690 A41 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A42 2.09480 0.00000 0.00000 -0.00002 -0.00002 2.09478 A43 2.09451 0.00000 0.00000 0.00003 0.00003 2.09453 A44 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09554 A45 2.09427 0.00000 0.00000 0.00003 0.00003 2.09430 A46 2.09336 0.00000 0.00000 -0.00002 -0.00002 2.09334 A47 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A48 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A49 2.09292 0.00000 0.00000 -0.00001 -0.00001 2.09292 A50 2.09739 0.00000 0.00000 -0.00001 0.00000 2.09739 A51 2.09682 0.00001 0.00000 0.00005 0.00005 2.09686 A52 2.08868 0.00000 0.00000 -0.00004 -0.00005 2.08863 A53 1.83502 0.00000 0.00039 0.00001 0.00039 1.83541 D1 0.33875 -0.00002 -0.00291 -0.00004 -0.00295 0.33580 D2 2.40988 0.00000 -0.00289 0.00003 -0.00287 2.40702 D3 -1.72525 0.00000 -0.00304 0.00002 -0.00303 -1.72827 D4 -0.33729 0.00002 0.00291 0.00003 0.00295 -0.33435 D5 -2.40949 0.00001 0.00287 0.00004 0.00290 -2.40659 D6 1.72945 0.00000 0.00303 0.00002 0.00305 1.73250 D7 -0.21272 0.00001 0.00179 0.00002 0.00182 -0.21090 D8 2.97764 0.00001 0.00148 0.00006 0.00154 2.97918 D9 -3.09302 0.00000 -0.00028 0.00007 -0.00022 -3.09324 D10 0.00353 0.00000 -0.00001 0.00000 -0.00001 0.00352 D11 0.00383 0.00000 0.00000 0.00004 0.00004 0.00386 D12 3.10038 0.00000 0.00027 -0.00003 0.00024 3.10062 D13 3.11329 0.00000 0.00028 0.00001 0.00029 3.11358 D14 -0.03644 0.00000 0.00028 -0.00007 0.00022 -0.03622 D15 0.02589 0.00000 -0.00006 0.00005 -0.00002 0.02587 D16 -3.12384 0.00000 -0.00006 -0.00003 -0.00009 -3.12393 D17 -0.01969 0.00000 0.00007 -0.00010 -0.00003 -0.01973 D18 3.11318 0.00000 0.00006 -0.00005 0.00001 3.11319 D19 -3.10668 0.00000 -0.00027 -0.00002 -0.00029 -3.10697 D20 0.02620 0.00000 -0.00028 0.00003 -0.00025 0.02595 D21 0.20708 -0.00001 -0.00178 -0.00002 -0.00180 0.20528 D22 -2.98376 -0.00001 -0.00148 -0.00010 -0.00157 -2.98533 D23 0.00550 0.00000 -0.00008 0.00009 0.00001 0.00551 D24 3.13132 0.00000 -0.00008 0.00008 0.00000 3.13132 D25 -3.12737 0.00000 -0.00007 0.00004 -0.00003 -3.12740 D26 -0.00155 0.00000 -0.00007 0.00003 -0.00004 -0.00159 D27 0.02403 0.00000 0.00002 -0.00001 0.00001 0.02403 D28 3.14039 0.00000 -0.00009 0.00004 -0.00005 3.14034 D29 -3.10186 0.00000 0.00002 0.00000 0.00001 -3.10184 D30 0.01451 0.00000 -0.00009 0.00005 -0.00004 0.01447 D31 -0.03909 0.00000 0.00005 -0.00006 0.00000 -0.03909 D32 3.11067 0.00000 0.00005 0.00002 0.00007 3.11074 D33 3.12541 0.00000 0.00015 -0.00010 0.00004 3.12546 D34 -0.00802 0.00000 0.00015 -0.00003 0.00012 -0.00790 D35 0.47695 0.00000 -0.00010 0.00000 -0.00010 0.47685 D36 -2.74644 0.00000 -0.00004 -0.00005 -0.00009 -2.74653 D37 -2.68894 0.00000 -0.00020 0.00005 -0.00015 -2.68909 D38 0.37086 0.00000 -0.00014 0.00000 -0.00014 0.37072 D39 -0.02025 0.00000 0.00004 -0.00001 0.00003 -0.02022 D40 3.05896 0.00000 0.00014 -0.00006 0.00008 3.05904 D41 -3.07899 0.00000 -0.00002 0.00004 0.00002 -3.07897 D42 0.00022 0.00000 0.00008 -0.00001 0.00007 0.00029 D43 2.52858 0.00000 0.00038 0.00057 0.00096 2.52954 D44 -0.64759 0.00000 0.00038 0.00064 0.00102 -0.64657 D45 -0.55163 0.00000 0.00029 0.00063 0.00092 -0.55071 D46 2.55538 0.00000 0.00029 0.00069 0.00098 2.55636 D47 2.80763 0.00000 -0.00015 -0.00001 -0.00016 2.80747 D48 -0.36168 0.00000 -0.00011 -0.00008 -0.00019 -0.36187 D49 -0.30087 0.00000 -0.00015 -0.00007 -0.00022 -0.30109 D50 2.81300 0.00000 -0.00011 -0.00014 -0.00025 2.81275 D51 3.12868 0.00000 0.00004 -0.00001 0.00003 3.12871 D52 -0.01323 0.00000 0.00002 0.00003 0.00005 -0.01319 D53 0.01399 0.00000 0.00000 0.00006 0.00005 0.01404 D54 -3.12793 0.00000 -0.00002 0.00010 0.00007 -3.12786 D55 -3.11535 0.00000 -0.00004 0.00004 0.00000 -3.11535 D56 -0.00010 0.00000 -0.00004 0.00001 -0.00003 -0.00013 D57 -0.00188 0.00000 0.00000 -0.00003 -0.00003 -0.00191 D58 3.11337 0.00000 0.00000 -0.00006 -0.00006 3.11331 D59 -0.01341 0.00000 0.00001 -0.00005 -0.00004 -0.01345 D60 3.13014 0.00000 -0.00003 -0.00001 -0.00004 3.13010 D61 3.12851 0.00000 0.00003 -0.00009 -0.00006 3.12845 D62 -0.01112 0.00000 0.00000 -0.00005 -0.00006 -0.01118 D63 0.00068 0.00000 -0.00002 0.00002 0.00000 0.00068 D64 -3.13781 0.00000 -0.00002 0.00005 0.00003 -3.13778 D65 3.14032 0.00000 0.00002 -0.00002 0.00000 3.14031 D66 0.00183 0.00000 0.00002 0.00001 0.00003 0.00185 D67 0.01139 0.00000 0.00002 0.00001 0.00003 0.01141 D68 -3.12966 0.00000 0.00000 0.00004 0.00004 -3.12962 D69 -3.13330 0.00000 0.00002 -0.00002 0.00000 -3.13331 D70 0.00883 0.00000 0.00000 0.00001 0.00001 0.00884 D71 -0.01076 0.00000 -0.00001 0.00000 -0.00001 -0.01077 D72 -3.12613 0.00000 -0.00001 0.00003 0.00002 -3.12612 D73 3.13029 0.00000 0.00000 -0.00003 -0.00003 3.13026 D74 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009439 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.279232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315862 1.081406 0.376732 2 8 0 0.217759 0.565774 1.698582 3 6 0 1.482874 0.141531 2.008914 4 6 0 2.256246 0.125869 0.857406 5 6 0 3.555872 -0.313623 0.868090 6 6 0 4.083576 -0.725346 2.095129 7 6 0 3.322816 -0.699646 3.265844 8 6 0 1.974611 -0.274903 3.213676 9 1 0 1.352428 -0.271415 4.099484 10 6 0 3.802129 -1.115511 4.588901 11 6 0 5.011768 -1.153981 5.170076 12 6 0 6.340945 -0.787061 4.625116 13 6 0 7.314895 -0.165877 5.583777 14 6 0 8.667167 -0.180921 5.245735 15 6 0 9.604019 0.392618 6.088973 16 6 0 9.194760 1.000932 7.271023 17 6 0 7.848417 1.032959 7.606625 18 6 0 6.910106 0.445352 6.768467 19 1 0 5.859485 0.485888 7.028074 20 1 0 7.528145 1.515992 8.521016 21 1 0 9.926844 1.452779 7.929150 22 1 0 10.654406 0.369214 5.827513 23 1 0 8.960644 -0.649268 4.314889 24 8 0 6.678645 -0.993958 3.477889 25 1 0 5.028509 -1.447802 6.213756 26 1 0 2.985282 -1.388662 5.253755 27 1 0 5.098476 -1.085830 2.139799 28 1 0 4.144849 -0.347572 -0.038155 29 8 0 1.501034 0.542512 -0.200753 30 1 0 -0.546452 0.761511 -0.202805 31 1 0 0.400302 2.172340 0.417495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422247 0.000000 3 C 2.215694 1.369965 0.000000 4 C 2.215668 2.248671 1.387199 0.000000 5 C 3.561629 3.550501 2.409558 1.371968 0.000000 6 C 4.518064 4.094970 2.742728 2.365515 1.397717 7 C 4.534411 3.701213 2.381772 2.760367 2.439786 8 C 3.555175 2.467545 1.366263 2.406646 2.829074 9 H 4.094322 2.784365 2.134952 3.389070 3.911375 10 C 5.892611 4.901874 3.689909 4.225498 3.814197 11 C 7.072809 6.163713 4.911658 5.275419 4.618757 12 C 7.605364 6.920128 5.595323 5.631505 4.700640 13 C 8.812236 8.124001 6.847380 6.929188 6.032395 14 C 9.749100 9.194148 7.886384 7.775054 6.731027 15 C 10.925840 10.363753 9.091914 9.023869 8.021002 16 C 11.241555 10.574876 9.375582 9.489110 8.632651 17 C 10.440933 9.661790 8.523447 8.811762 8.102289 18 C 9.205590 8.396769 7.224990 7.530015 6.829449 19 H 8.679098 7.761375 6.668228 7.154725 6.625048 20 H 10.887389 10.044414 8.991213 9.405120 8.814404 21 H 12.228978 11.570354 10.395633 10.517050 9.673057 22 H 11.709130 11.225432 9.937330 9.761674 8.686272 23 H 9.655908 9.206488 7.865108 7.583138 6.419084 24 O 7.376267 6.880534 5.517541 5.261042 4.126211 25 H 7.916867 6.898159 5.725225 6.233167 5.659608 26 H 6.083780 4.911034 3.889435 4.706717 4.551411 27 H 5.538836 5.171447 3.820487 3.345298 2.143169 28 H 4.107949 4.390044 3.393497 2.143128 1.081353 29 O 1.424264 2.292337 2.245829 1.365151 2.469363 30 H 1.087098 2.058544 3.065003 3.063202 4.373991 31 H 1.094957 2.062900 2.797993 2.797516 4.042360 6 7 8 9 10 6 C 0.000000 7 C 1.396420 0.000000 8 C 2.429357 1.414491 0.000000 9 H 3.417991 2.181918 1.082488 0.000000 10 C 2.539752 1.467366 2.436737 2.636866 0.000000 11 C 3.240458 2.585551 3.718145 3.913548 1.342561 12 C 3.391218 3.311248 4.617287 5.042567 2.560230 13 C 4.788017 4.646980 5.843620 6.145346 3.772414 14 C 5.588563 5.722861 6.994884 7.404559 4.997348 15 C 6.904776 6.972561 8.180512 8.513974 6.179530 16 C 7.476237 7.308430 8.379759 8.554513 6.383853 17 C 6.902337 6.505795 7.450510 7.496619 5.485894 18 C 5.585687 5.142765 6.124901 6.206851 4.104427 19 H 5.380975 4.689835 5.497334 5.428048 3.570260 20 H 7.627626 7.085949 7.887769 7.802836 6.022419 21 H 8.539544 8.366154 9.405242 9.547764 7.434077 22 H 7.635743 7.839440 9.087677 9.482789 7.119851 23 H 5.359004 5.734818 7.082194 7.620638 5.186785 24 O 2.952721 3.375377 4.766002 5.410825 3.086011 25 H 4.286949 3.487020 4.438746 4.400864 2.062663 26 H 3.409275 2.130835 2.534528 2.290588 1.088063 27 H 1.077946 2.137775 3.401374 4.305405 2.771190 28 H 2.167341 3.422880 3.910194 4.992341 4.702854 29 O 3.680769 4.108424 3.542707 4.379110 5.566405 30 H 5.378513 5.397939 4.370613 4.814808 6.737493 31 H 4.977705 4.990239 4.035601 4.520567 6.307378 11 12 13 14 15 11 C 0.000000 12 C 1.482675 0.000000 13 C 2.540058 1.501160 0.000000 14 C 3.783453 2.482717 1.393965 0.000000 15 C 4.932049 3.765922 2.409818 1.384806 0.000000 16 C 5.153160 4.282757 2.782469 2.403523 1.390964 17 C 4.331981 3.804516 2.411175 2.778068 2.407373 18 C 2.952356 2.537073 1.393178 2.407944 2.778788 19 H 2.619151 2.761596 2.151513 3.391821 3.861625 20 H 4.968874 4.678839 3.391390 3.860615 3.389108 21 H 6.210126 5.365836 3.865630 3.384742 2.148118 22 H 5.881472 4.624790 3.390880 2.142483 1.082693 23 H 4.071818 2.641600 2.133597 1.082567 2.155651 24 O 2.380668 1.213662 2.350595 2.782181 4.159106 25 H 1.084379 2.163988 2.695880 3.972642 4.933356 26 H 2.041745 3.466639 4.511061 5.808832 6.904942 27 H 3.032283 2.794601 4.197597 4.816769 6.171037 28 H 5.341116 5.173208 6.456650 6.956913 8.239667 29 O 6.636953 6.962867 8.231864 9.030009 10.258727 30 H 7.964344 8.552376 9.805375 10.745490 11.947996 31 H 7.410604 7.858331 8.942557 9.858540 10.956344 16 17 18 19 20 16 C 0.000000 17 C 1.387910 0.000000 18 C 2.404346 1.388604 0.000000 19 H 3.383542 2.142396 1.082979 0.000000 20 H 2.146014 1.082592 2.144684 2.464633 0.000000 21 H 1.083164 2.144791 3.385676 4.276707 2.471449 22 H 2.147873 3.388123 3.861474 4.944313 4.282939 23 H 3.393627 3.860371 3.379785 4.274008 4.942865 24 O 4.969737 4.745863 3.599040 3.932528 5.696896 25 H 4.946894 4.005764 2.726196 2.256722 4.511730 26 H 6.952492 5.920332 4.589357 3.863054 6.304729 27 H 6.889382 6.475928 5.201066 5.190826 7.307031 28 H 8.985775 8.606100 7.389552 7.318895 9.390366 29 O 10.734571 10.073975 8.822557 8.441282 10.646266 30 H 12.280336 11.468859 10.212680 9.664244 11.911063 31 H 11.210956 10.414230 9.257152 8.737651 10.812215 21 22 23 24 25 21 H 0.000000 22 H 2.473932 0.000000 23 H 4.291274 2.488809 0.000000 24 O 6.029182 4.815148 2.454974 0.000000 25 H 5.945555 5.924648 4.439036 3.227056 0.000000 26 H 7.963467 7.888903 6.093695 4.117089 2.258291 27 H 7.954512 6.825303 4.453981 2.072646 4.090605 28 H 10.007532 8.791711 6.498607 4.381838 6.409193 29 O 11.743857 10.961489 8.800974 6.534585 7.586195 30 H 13.277669 12.727053 10.620016 8.296458 8.782569 31 H 12.153096 11.733125 9.819909 7.668706 8.253628 26 27 28 29 30 26 H 0.000000 27 H 3.775449 0.000000 28 H 5.516591 2.489561 0.000000 29 O 5.973615 4.590345 2.794359 0.000000 30 H 6.846198 6.384800 4.823430 2.059166 0.000000 31 H 6.538521 5.971168 4.536431 2.061597 1.808744 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481382 -0.178849 1.075485 2 8 0 -4.753341 -1.212107 0.423473 3 6 0 -3.557981 -0.639657 0.076743 4 6 0 -3.643609 0.735124 0.240961 5 6 0 -2.602882 1.566386 -0.087957 6 6 0 -1.436027 0.971081 -0.575475 7 6 0 -1.328761 -0.412542 -0.730621 8 6 0 -2.433203 -1.238454 -0.416196 9 1 0 -2.388938 -2.311315 -0.553272 10 6 0 -0.141957 -1.112081 -1.235896 11 6 0 1.172030 -0.836593 -1.231919 12 6 0 1.894496 0.345230 -0.703089 13 6 0 3.247449 0.095600 -0.102518 14 6 0 4.115919 1.178035 0.028757 15 6 0 5.369499 1.003196 0.590589 16 6 0 5.759872 -0.253543 1.041142 17 6 0 4.894542 -1.332696 0.927443 18 6 0 3.642960 -1.160906 0.351032 19 1 0 2.966235 -2.003251 0.277946 20 1 0 5.193532 -2.308703 1.288026 21 1 0 6.738950 -0.390012 1.483890 22 1 0 6.044828 1.844630 0.680828 23 1 0 3.785576 2.148961 -0.317840 24 8 0 1.466457 1.479212 -0.765079 25 1 0 1.821100 -1.610442 -1.626565 26 1 0 -0.385181 -2.092088 -1.641248 27 1 0 -0.601142 1.593860 -0.853108 28 1 0 -2.685785 2.639317 0.018211 29 8 0 -4.888514 1.059772 0.697523 30 1 0 -6.516772 -0.199871 0.744867 31 1 0 -5.395002 -0.302090 2.160050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149322 0.1409561 0.1354421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.3808697541 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.02D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000001 -0.000013 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466497332 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001534 0.000004145 0.000010238 2 8 -0.000010823 0.000009213 -0.000000033 3 6 0.000004923 0.000004588 0.000005460 4 6 -0.000018516 0.000003179 -0.000000940 5 6 0.000003539 -0.000001700 0.000006680 6 6 -0.000007576 0.000003109 -0.000001094 7 6 -0.000008194 -0.000001549 0.000003948 8 6 0.000003501 0.000000752 0.000005548 9 1 0.000000094 0.000005124 0.000006117 10 6 0.000001608 0.000006898 0.000001724 11 6 0.000003173 -0.000003002 0.000000017 12 6 0.000002910 -0.000002843 0.000009485 13 6 0.000003580 -0.000000070 -0.000004987 14 6 -0.000003767 -0.000008046 -0.000005360 15 6 0.000004929 -0.000000707 -0.000001050 16 6 0.000008039 -0.000006706 -0.000012612 17 6 0.000008863 -0.000000701 -0.000005017 18 6 0.000003674 -0.000003631 -0.000007692 19 1 0.000007382 0.000000937 -0.000000486 20 1 0.000009827 0.000000026 -0.000006430 21 1 0.000007589 -0.000004312 -0.000007764 22 1 0.000002520 -0.000008198 -0.000010503 23 1 -0.000000368 -0.000004919 -0.000005971 24 8 -0.000003566 -0.000002306 -0.000004195 25 1 -0.000000015 0.000004049 0.000000302 26 1 0.000000641 0.000004587 0.000001903 27 1 -0.000007435 -0.000002999 -0.000002380 28 1 -0.000007865 -0.000002175 0.000002488 29 8 0.000000730 0.000001680 0.000006795 30 1 -0.000005146 0.000002966 0.000010848 31 1 -0.000002718 0.000002611 0.000004960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018516 RMS 0.000005603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013552 RMS 0.000002316 Search for a local minimum. Step number 29 out of a maximum of 170 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 16 17 18 19 20 22 23 24 25 26 27 28 29 DE= -2.43D-07 DEPred=-1.28D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.30D-03 DXMaxT set to 3.77D-01 ITU= 0 0 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00280 0.00342 0.00816 0.01321 Eigenvalues --- 0.01628 0.01837 0.01943 0.02111 0.02164 Eigenvalues --- 0.02181 0.02193 0.02204 0.02216 0.02224 Eigenvalues --- 0.02238 0.02243 0.02249 0.02264 0.02279 Eigenvalues --- 0.02301 0.02313 0.02361 0.02443 0.02794 Eigenvalues --- 0.05789 0.07753 0.09936 0.11738 0.11885 Eigenvalues --- 0.15355 0.15770 0.15900 0.15958 0.15991 Eigenvalues --- 0.15993 0.16008 0.16020 0.16037 0.16131 Eigenvalues --- 0.20950 0.21894 0.22065 0.22453 0.23256 Eigenvalues --- 0.23404 0.23573 0.24239 0.24551 0.24746 Eigenvalues --- 0.25006 0.26575 0.28566 0.32008 0.33584 Eigenvalues --- 0.34476 0.34667 0.34927 0.35490 0.35510 Eigenvalues --- 0.35549 0.35630 0.35713 0.35722 0.35743 Eigenvalues --- 0.35960 0.36390 0.36708 0.38225 0.40091 Eigenvalues --- 0.40451 0.42184 0.42555 0.42878 0.44704 Eigenvalues --- 0.45780 0.46251 0.46696 0.47908 0.48212 Eigenvalues --- 0.48902 0.49670 0.50717 0.51483 0.52588 Eigenvalues --- 0.92061 0.99035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.53390526D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32609 -0.21593 -0.09557 0.04941 -0.06400 Iteration 1 RMS(Cart)= 0.00054416 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68766 -0.00001 -0.00002 0.00000 -0.00002 2.68764 R2 2.69147 0.00000 0.00000 0.00000 0.00000 2.69147 R3 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R4 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R5 2.58886 0.00001 0.00001 0.00001 0.00002 2.58888 R6 2.62143 0.00000 0.00000 -0.00001 0.00000 2.62142 R7 2.58186 0.00000 0.00000 0.00000 0.00000 2.58186 R8 2.59264 0.00000 0.00001 0.00001 0.00001 2.59266 R9 2.57976 -0.00001 -0.00002 -0.00001 -0.00002 2.57974 R10 2.64130 0.00000 -0.00001 -0.00001 -0.00002 2.64128 R11 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R12 2.63885 0.00000 0.00000 0.00000 0.00001 2.63886 R13 2.03702 0.00000 0.00000 0.00000 -0.00001 2.03702 R14 2.67300 0.00000 0.00000 -0.00001 0.00000 2.67300 R15 2.77292 0.00000 -0.00001 0.00000 -0.00001 2.77291 R16 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 R17 2.53707 0.00000 0.00002 0.00000 0.00002 2.53709 R18 2.05614 0.00000 0.00000 -0.00001 -0.00001 2.05614 R19 2.80185 0.00000 -0.00003 -0.00001 -0.00003 2.80182 R20 2.04918 0.00000 0.00000 -0.00001 -0.00001 2.04917 R21 2.83678 0.00000 0.00000 -0.00001 0.00000 2.83678 R22 2.29349 0.00000 0.00001 0.00000 0.00001 2.29350 R23 2.63421 0.00000 0.00000 -0.00001 0.00000 2.63421 R24 2.63272 0.00000 0.00000 0.00000 -0.00001 2.63272 R25 2.61690 0.00000 0.00000 0.00001 0.00001 2.61691 R26 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R27 2.62854 -0.00001 0.00000 -0.00001 -0.00001 2.62853 R28 2.04599 0.00000 0.00000 0.00000 0.00000 2.04599 R29 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R30 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R31 2.62408 0.00000 0.00000 0.00000 0.00000 2.62408 R32 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R33 2.04653 0.00000 0.00000 -0.00001 -0.00001 2.04653 A1 1.87241 0.00000 0.00001 0.00001 0.00000 1.87241 A2 1.91142 0.00000 -0.00002 0.00000 -0.00003 1.91139 A3 1.90915 0.00000 0.00001 0.00000 0.00002 1.90917 A4 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A5 1.90488 0.00000 -0.00001 0.00000 0.00000 1.90487 A6 1.95433 0.00000 0.00001 0.00000 0.00001 1.95434 A7 1.83290 0.00000 0.00000 0.00000 -0.00002 1.83288 A8 1.90741 0.00000 -0.00001 0.00000 -0.00002 1.90740 A9 2.24786 0.00000 0.00001 0.00000 0.00001 2.24787 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12382 0.00000 0.00000 -0.00001 -0.00001 2.12381 A12 1.90876 0.00000 0.00001 0.00001 0.00001 1.90877 A13 2.24957 0.00000 -0.00001 0.00000 0.00000 2.24957 A14 2.04748 0.00000 0.00000 0.00000 0.00000 2.04749 A15 2.11704 0.00000 0.00000 0.00000 -0.00001 2.11703 A16 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A17 2.12338 0.00000 0.00001 0.00000 0.00001 2.12339 A18 2.08329 0.00000 0.00000 -0.00001 -0.00001 2.08328 A19 2.07641 0.00000 0.00000 0.00001 0.00001 2.07641 A20 2.08733 0.00000 -0.00001 -0.00001 -0.00002 2.08731 A21 2.18065 0.00001 0.00004 0.00000 0.00005 2.18070 A22 2.01495 0.00000 -0.00003 0.00000 -0.00003 2.01492 A23 2.05680 0.00000 0.00001 0.00000 0.00001 2.05681 A24 2.11032 0.00000 0.00000 0.00000 0.00000 2.11032 A25 2.11604 0.00000 -0.00001 0.00000 -0.00001 2.11603 A26 2.33608 0.00001 0.00009 0.00002 0.00011 2.33619 A27 1.95721 -0.00001 -0.00005 -0.00001 -0.00006 1.95715 A28 1.98745 -0.00001 -0.00004 0.00000 -0.00005 1.98740 A29 2.26727 0.00001 0.00003 0.00000 0.00003 2.26730 A30 2.02452 0.00000 -0.00005 0.00000 -0.00005 2.02447 A31 1.98993 0.00000 0.00002 0.00000 0.00002 1.98995 A32 2.03679 0.00000 0.00002 0.00001 0.00003 2.03682 A33 2.15878 0.00000 0.00000 -0.00002 -0.00002 2.15877 A34 2.08710 0.00000 -0.00002 0.00001 -0.00001 2.08709 A35 2.06016 0.00000 -0.00002 0.00000 -0.00002 2.06014 A36 2.13659 0.00000 0.00002 0.00001 0.00003 2.13662 A37 2.08611 0.00000 0.00000 -0.00001 -0.00001 2.08610 A38 2.09920 0.00000 0.00000 0.00001 0.00001 2.09921 A39 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 A40 2.11690 0.00000 0.00000 -0.00001 -0.00001 2.11689 A41 2.09387 0.00000 0.00000 0.00000 0.00000 2.09386 A42 2.09478 0.00000 -0.00001 -0.00001 -0.00002 2.09476 A43 2.09453 0.00000 0.00001 0.00001 0.00002 2.09455 A44 2.09554 0.00000 0.00000 0.00000 -0.00001 2.09554 A45 2.09430 0.00000 0.00001 0.00001 0.00002 2.09432 A46 2.09334 0.00000 -0.00001 0.00000 -0.00001 2.09333 A47 2.09413 0.00000 0.00000 0.00000 0.00001 2.09414 A48 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A49 2.09292 0.00000 0.00000 0.00000 0.00000 2.09291 A50 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A51 2.09686 0.00000 0.00002 0.00001 0.00003 2.09689 A52 2.08863 0.00000 -0.00002 -0.00001 -0.00003 2.08860 A53 1.83541 0.00000 0.00000 -0.00001 -0.00002 1.83539 D1 0.33580 0.00000 0.00010 0.00000 0.00009 0.33590 D2 2.40702 0.00000 0.00009 -0.00001 0.00008 2.40710 D3 -1.72827 0.00000 0.00010 -0.00001 0.00009 -1.72818 D4 -0.33435 0.00000 -0.00008 0.00000 -0.00008 -0.33442 D5 -2.40659 0.00000 -0.00006 0.00001 -0.00005 -2.40664 D6 1.73250 0.00000 -0.00007 0.00001 -0.00006 1.73244 D7 -0.21090 0.00000 -0.00008 0.00000 -0.00007 -0.21097 D8 2.97918 0.00000 -0.00004 0.00002 -0.00002 2.97916 D9 -3.09324 0.00000 0.00006 -0.00003 0.00003 -3.09321 D10 0.00352 0.00000 0.00003 0.00000 0.00003 0.00355 D11 0.00386 0.00000 0.00003 -0.00004 -0.00002 0.00384 D12 3.10062 0.00000 0.00000 -0.00001 -0.00002 3.10060 D13 3.11358 0.00000 -0.00006 0.00000 -0.00006 3.11352 D14 -0.03622 0.00000 -0.00005 0.00000 -0.00004 -0.03627 D15 0.02587 0.00000 -0.00002 0.00002 0.00000 0.02587 D16 -3.12393 0.00000 -0.00001 0.00002 0.00001 -3.12391 D17 -0.01973 0.00000 -0.00003 0.00006 0.00003 -0.01970 D18 3.11319 0.00000 -0.00002 0.00002 0.00000 3.11319 D19 -3.10697 0.00000 0.00001 0.00002 0.00003 -3.10694 D20 0.02595 0.00000 0.00001 -0.00001 0.00000 0.02595 D21 0.20528 0.00000 0.00003 0.00000 0.00003 0.20531 D22 -2.98533 0.00000 0.00000 0.00003 0.00003 -2.98530 D23 0.00551 0.00000 0.00002 -0.00005 -0.00002 0.00548 D24 3.13132 0.00000 0.00000 -0.00005 -0.00005 3.13127 D25 -3.12740 0.00000 0.00002 -0.00001 0.00001 -3.12739 D26 -0.00159 0.00000 0.00000 -0.00002 -0.00002 -0.00160 D27 0.02403 0.00000 -0.00002 0.00002 0.00001 0.02404 D28 3.14034 0.00000 0.00004 0.00003 0.00007 3.14041 D29 -3.10184 0.00000 0.00000 0.00003 0.00003 -3.10181 D30 0.01447 0.00000 0.00005 0.00004 0.00009 0.01456 D31 -0.03909 0.00000 0.00001 -0.00001 0.00001 -0.03908 D32 3.11074 0.00000 0.00001 -0.00001 -0.00001 3.11073 D33 3.12546 0.00000 -0.00003 -0.00001 -0.00005 3.12541 D34 -0.00790 0.00000 -0.00004 -0.00002 -0.00006 -0.00796 D35 0.47685 0.00000 -0.00030 -0.00006 -0.00036 0.47649 D36 -2.74653 0.00000 -0.00030 -0.00003 -0.00033 -2.74685 D37 -2.68909 0.00000 -0.00025 -0.00005 -0.00030 -2.68940 D38 0.37072 0.00000 -0.00025 -0.00002 -0.00027 0.37045 D39 -0.02022 0.00000 -0.00006 0.00006 -0.00001 -0.02023 D40 3.05904 0.00000 0.00000 0.00001 0.00001 3.05905 D41 -3.07897 0.00000 -0.00007 0.00002 -0.00004 -3.07901 D42 0.00029 0.00000 -0.00001 -0.00002 -0.00003 0.00026 D43 2.52954 0.00000 0.00051 -0.00009 0.00042 2.52996 D44 -0.64657 0.00000 0.00051 -0.00005 0.00046 -0.64611 D45 -0.55071 0.00000 0.00045 -0.00005 0.00041 -0.55031 D46 2.55636 0.00000 0.00046 -0.00001 0.00044 2.55680 D47 2.80747 0.00000 -0.00009 0.00008 -0.00001 2.80746 D48 -0.36187 0.00000 -0.00011 0.00010 -0.00001 -0.36188 D49 -0.30109 0.00000 -0.00009 0.00004 -0.00005 -0.30114 D50 2.81275 0.00000 -0.00012 0.00007 -0.00005 2.81270 D51 3.12871 0.00000 0.00000 -0.00001 -0.00001 3.12870 D52 -0.01319 0.00000 0.00001 0.00000 0.00002 -0.01317 D53 0.01404 0.00000 0.00002 -0.00003 -0.00001 0.01403 D54 -3.12786 0.00000 0.00003 -0.00002 0.00001 -3.12784 D55 -3.11535 0.00000 0.00002 0.00000 0.00002 -3.11533 D56 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D57 -0.00191 0.00000 -0.00001 0.00003 0.00002 -0.00189 D58 3.11331 0.00000 -0.00002 0.00003 0.00002 3.11333 D59 -0.01345 0.00000 -0.00002 0.00002 0.00000 -0.01345 D60 3.13010 0.00000 -0.00001 0.00001 0.00000 3.13010 D61 3.12845 0.00000 -0.00003 0.00001 -0.00002 3.12843 D62 -0.01118 0.00000 -0.00003 0.00000 -0.00003 -0.01120 D63 0.00068 0.00000 0.00000 -0.00001 0.00000 0.00068 D64 -3.13778 0.00000 0.00001 -0.00002 0.00000 -3.13778 D65 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D66 0.00185 0.00000 0.00001 -0.00001 0.00000 0.00185 D67 0.01141 0.00000 0.00001 0.00000 0.00001 0.01143 D68 -3.12962 0.00000 0.00001 0.00000 0.00001 -3.12961 D69 -3.13331 0.00000 0.00000 0.00001 0.00001 -3.13330 D70 0.00884 0.00000 0.00001 0.00000 0.00001 0.00885 D71 -0.01077 0.00000 -0.00001 -0.00001 -0.00002 -0.01079 D72 -3.12612 0.00000 0.00000 -0.00002 -0.00002 -3.12614 D73 3.13026 0.00000 -0.00001 0.00000 -0.00002 3.13025 D74 0.01492 0.00000 0.00000 -0.00001 -0.00002 0.01490 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.897696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 -DE/DX = 0.0 ! ! R2 R(1,29) 1.4243 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,31) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.37 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3663 -DE/DX = 0.0 ! ! R8 R(4,5) 1.372 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3652 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,27) 1.0779 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4145 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4674 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3426 -DE/DX = 0.0 ! ! R18 R(10,26) 1.0881 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4827 -DE/DX = 0.0 ! ! R20 R(11,25) 1.0844 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5012 -DE/DX = 0.0 ! ! R22 R(12,24) 1.2137 -DE/DX = 0.0 ! ! R23 R(13,14) 1.394 -DE/DX = 0.0 ! ! R24 R(13,18) 1.3932 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3848 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0826 -DE/DX = 0.0 ! ! R27 R(15,16) 1.391 -DE/DX = 0.0 ! ! R28 R(15,22) 1.0827 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3879 -DE/DX = 0.0 ! ! R30 R(16,21) 1.0832 -DE/DX = 0.0 ! ! R31 R(17,18) 1.3886 -DE/DX = 0.0 ! ! R32 R(17,20) 1.0826 -DE/DX = 0.0 ! ! R33 R(18,19) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,29) 107.2813 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.5162 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.3862 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.425 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.1413 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.0172 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.2867 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.7928 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.8622 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.6859 -DE/DX = 0.0 ! ! A12 A(3,4,29) 109.3637 -DE/DX = 0.0 ! ! A13 A(5,4,29) 128.891 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.3121 -DE/DX = 0.0 ! ! A15 A(4,5,28) 121.2972 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.3888 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6607 -DE/DX = 0.0 ! ! A18 A(5,6,27) 119.3638 -DE/DX = 0.0 ! ! A19 A(7,6,27) 118.9694 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5952 -DE/DX = 0.0 ! ! A21 A(6,7,10) 124.942 -DE/DX = 0.0 ! ! A22 A(8,7,10) 115.4483 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.8458 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.9125 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.24 -DE/DX = 0.0 ! ! A26 A(7,10,11) 133.8476 -DE/DX = 0.0 ! ! A27 A(7,10,26) 112.14 -DE/DX = 0.0 ! ! A28 A(11,10,26) 113.8725 -DE/DX = 0.0 ! ! A29 A(10,11,12) 129.905 -DE/DX = 0.0 ! ! A30 A(10,11,25) 115.9962 -DE/DX = 0.0 ! ! A31 A(12,11,25) 114.0147 -DE/DX = 0.0 ! ! A32 A(11,12,13) 116.6995 -DE/DX = 0.0 ! ! A33 A(11,12,24) 123.6892 -DE/DX = 0.0 ! ! A34 A(13,12,24) 119.5822 -DE/DX = 0.0 ! ! A35 A(12,13,14) 118.0382 -DE/DX = 0.0 ! ! A36 A(12,13,18) 122.4175 -DE/DX = 0.0 ! ! A37 A(14,13,18) 119.5254 -DE/DX = 0.0 ! ! A38 A(13,14,15) 120.275 -DE/DX = 0.0 ! ! A39 A(13,14,23) 118.4356 -DE/DX = 0.0 ! ! A40 A(15,14,23) 121.2893 -DE/DX = 0.0 ! ! A41 A(14,15,16) 119.9697 -DE/DX = 0.0 ! ! A42 A(14,15,22) 120.0221 -DE/DX = 0.0 ! ! A43 A(16,15,22) 120.008 -DE/DX = 0.0 ! ! A44 A(15,16,17) 120.0657 -DE/DX = 0.0 ! ! A45 A(15,16,21) 119.9944 -DE/DX = 0.0 ! ! A46 A(17,16,21) 119.9397 -DE/DX = 0.0 ! ! A47 A(16,17,18) 119.9847 -DE/DX = 0.0 ! ! A48 A(16,17,20) 120.0999 -DE/DX = 0.0 ! ! A49 A(18,17,20) 119.9154 -DE/DX = 0.0 ! ! A50 A(13,18,17) 120.1717 -DE/DX = 0.0 ! ! A51 A(13,18,19) 120.1413 -DE/DX = 0.0 ! ! A52 A(17,18,19) 119.6699 -DE/DX = 0.0 ! ! A53 A(1,29,4) 105.1611 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 19.24 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 137.912 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -99.0227 -DE/DX = 0.0 ! ! D4 D(2,1,29,4) -19.1566 -DE/DX = 0.0 ! ! D5 D(30,1,29,4) -137.8874 -DE/DX = 0.0 ! ! D6 D(31,1,29,4) 99.2649 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -12.0835 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 170.6945 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -177.2294 -DE/DX = 0.0 ! ! D10 D(2,3,4,29) 0.2018 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.2213 -DE/DX = 0.0 ! ! D12 D(8,3,4,29) 177.6526 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.3949 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -2.0755 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 1.4825 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -178.9878 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.1303 -DE/DX = 0.0 ! ! D18 D(3,4,5,28) 178.3726 -DE/DX = 0.0 ! ! D19 D(29,4,5,6) -178.0162 -DE/DX = 0.0 ! ! D20 D(29,4,5,28) 1.4867 -DE/DX = 0.0 ! ! D21 D(3,4,29,1) 11.7616 -DE/DX = 0.0 ! ! D22 D(5,4,29,1) -171.0469 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3155 -DE/DX = 0.0 ! ! D24 D(4,5,6,27) 179.4115 -DE/DX = 0.0 ! ! D25 D(28,5,6,7) -179.1869 -DE/DX = 0.0 ! ! D26 D(28,5,6,27) -0.0909 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.377 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9283 -DE/DX = 0.0 ! ! D29 D(27,6,7,8) -177.7224 -DE/DX = 0.0 ! ! D30 D(27,6,7,10) 0.8288 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.2397 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 178.2323 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.0755 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.4525 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 27.3214 -DE/DX = 0.0 ! ! D36 D(6,7,10,26) -157.3644 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -154.0737 -DE/DX = 0.0 ! ! D38 D(8,7,10,26) 21.2405 -DE/DX = 0.0 ! ! D39 D(7,10,11,12) -1.1584 -DE/DX = 0.0 ! ! D40 D(7,10,11,25) 175.2699 -DE/DX = 0.0 ! ! D41 D(26,10,11,12) -176.412 -DE/DX = 0.0 ! ! D42 D(26,10,11,25) 0.0163 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 144.9321 -DE/DX = 0.0 ! ! D44 D(10,11,12,24) -37.0459 -DE/DX = 0.0 ! ! D45 D(25,11,12,13) -31.5535 -DE/DX = 0.0 ! ! D46 D(25,11,12,24) 146.4686 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 160.8564 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) -20.7336 -DE/DX = 0.0 ! ! D49 D(24,12,13,14) -17.2512 -DE/DX = 0.0 ! ! D50 D(24,12,13,18) 161.1588 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 179.262 -DE/DX = 0.0 ! ! D52 D(12,13,14,23) -0.7555 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) 0.8045 -DE/DX = 0.0 ! ! D54 D(18,13,14,23) -179.213 -DE/DX = 0.0 ! ! D55 D(12,13,18,17) -178.4965 -DE/DX = 0.0 ! ! D56 D(12,13,18,19) -0.0075 -DE/DX = 0.0 ! ! D57 D(14,13,18,17) -0.1094 -DE/DX = 0.0 ! ! D58 D(14,13,18,19) 178.3797 -DE/DX = 0.0 ! ! D59 D(13,14,15,16) -0.7708 -DE/DX = 0.0 ! ! D60 D(13,14,15,22) 179.3417 -DE/DX = 0.0 ! ! D61 D(23,14,15,16) 179.2472 -DE/DX = 0.0 ! ! D62 D(23,14,15,22) -0.6403 -DE/DX = 0.0 ! ! D63 D(14,15,16,17) 0.0391 -DE/DX = 0.0 ! ! D64 D(14,15,16,21) -179.7814 -DE/DX = 0.0 ! ! D65 D(22,15,16,17) 179.9267 -DE/DX = 0.0 ! ! D66 D(22,15,16,21) 0.1061 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) 0.654 -DE/DX = 0.0 ! ! D68 D(15,16,17,20) -179.314 -DE/DX = 0.0 ! ! D69 D(21,16,17,18) -179.5253 -DE/DX = 0.0 ! ! D70 D(21,16,17,20) 0.5067 -DE/DX = 0.0 ! ! D71 D(16,17,18,13) -0.6172 -DE/DX = 0.0 ! ! D72 D(16,17,18,19) -179.1134 -DE/DX = 0.0 ! ! D73 D(20,17,18,13) 179.3509 -DE/DX = 0.0 ! ! D74 D(20,17,18,19) 0.8547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315862 1.081406 0.376732 2 8 0 0.217759 0.565774 1.698582 3 6 0 1.482874 0.141531 2.008914 4 6 0 2.256246 0.125869 0.857406 5 6 0 3.555872 -0.313623 0.868090 6 6 0 4.083576 -0.725346 2.095129 7 6 0 3.322816 -0.699646 3.265844 8 6 0 1.974611 -0.274903 3.213676 9 1 0 1.352428 -0.271415 4.099484 10 6 0 3.802129 -1.115511 4.588901 11 6 0 5.011768 -1.153981 5.170076 12 6 0 6.340945 -0.787061 4.625116 13 6 0 7.314895 -0.165877 5.583777 14 6 0 8.667167 -0.180921 5.245735 15 6 0 9.604019 0.392618 6.088973 16 6 0 9.194760 1.000932 7.271023 17 6 0 7.848417 1.032959 7.606625 18 6 0 6.910106 0.445352 6.768467 19 1 0 5.859485 0.485888 7.028074 20 1 0 7.528145 1.515992 8.521016 21 1 0 9.926844 1.452779 7.929150 22 1 0 10.654406 0.369214 5.827513 23 1 0 8.960644 -0.649268 4.314889 24 8 0 6.678645 -0.993958 3.477889 25 1 0 5.028509 -1.447802 6.213756 26 1 0 2.985282 -1.388662 5.253755 27 1 0 5.098476 -1.085830 2.139799 28 1 0 4.144849 -0.347572 -0.038155 29 8 0 1.501034 0.542512 -0.200753 30 1 0 -0.546452 0.761511 -0.202805 31 1 0 0.400302 2.172340 0.417495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422247 0.000000 3 C 2.215694 1.369965 0.000000 4 C 2.215668 2.248671 1.387199 0.000000 5 C 3.561629 3.550501 2.409558 1.371968 0.000000 6 C 4.518064 4.094970 2.742728 2.365515 1.397717 7 C 4.534411 3.701213 2.381772 2.760367 2.439786 8 C 3.555175 2.467545 1.366263 2.406646 2.829074 9 H 4.094322 2.784365 2.134952 3.389070 3.911375 10 C 5.892611 4.901874 3.689909 4.225498 3.814197 11 C 7.072809 6.163713 4.911658 5.275419 4.618757 12 C 7.605364 6.920128 5.595323 5.631505 4.700640 13 C 8.812236 8.124001 6.847380 6.929188 6.032395 14 C 9.749100 9.194148 7.886384 7.775054 6.731027 15 C 10.925840 10.363753 9.091914 9.023869 8.021002 16 C 11.241555 10.574876 9.375582 9.489110 8.632651 17 C 10.440933 9.661790 8.523447 8.811762 8.102289 18 C 9.205590 8.396769 7.224990 7.530015 6.829449 19 H 8.679098 7.761375 6.668228 7.154725 6.625048 20 H 10.887389 10.044414 8.991213 9.405120 8.814404 21 H 12.228978 11.570354 10.395633 10.517050 9.673057 22 H 11.709130 11.225432 9.937330 9.761674 8.686272 23 H 9.655908 9.206488 7.865108 7.583138 6.419084 24 O 7.376267 6.880534 5.517541 5.261042 4.126211 25 H 7.916867 6.898159 5.725225 6.233167 5.659608 26 H 6.083780 4.911034 3.889435 4.706717 4.551411 27 H 5.538836 5.171447 3.820487 3.345298 2.143169 28 H 4.107949 4.390044 3.393497 2.143128 1.081353 29 O 1.424264 2.292337 2.245829 1.365151 2.469363 30 H 1.087098 2.058544 3.065003 3.063202 4.373991 31 H 1.094957 2.062900 2.797993 2.797516 4.042360 6 7 8 9 10 6 C 0.000000 7 C 1.396420 0.000000 8 C 2.429357 1.414491 0.000000 9 H 3.417991 2.181918 1.082488 0.000000 10 C 2.539752 1.467366 2.436737 2.636866 0.000000 11 C 3.240458 2.585551 3.718145 3.913548 1.342561 12 C 3.391218 3.311248 4.617287 5.042567 2.560230 13 C 4.788017 4.646980 5.843620 6.145346 3.772414 14 C 5.588563 5.722861 6.994884 7.404559 4.997348 15 C 6.904776 6.972561 8.180512 8.513974 6.179530 16 C 7.476237 7.308430 8.379759 8.554513 6.383853 17 C 6.902337 6.505795 7.450510 7.496619 5.485894 18 C 5.585687 5.142765 6.124901 6.206851 4.104427 19 H 5.380975 4.689835 5.497334 5.428048 3.570260 20 H 7.627626 7.085949 7.887769 7.802836 6.022419 21 H 8.539544 8.366154 9.405242 9.547764 7.434077 22 H 7.635743 7.839440 9.087677 9.482789 7.119851 23 H 5.359004 5.734818 7.082194 7.620638 5.186785 24 O 2.952721 3.375377 4.766002 5.410825 3.086011 25 H 4.286949 3.487020 4.438746 4.400864 2.062663 26 H 3.409275 2.130835 2.534528 2.290588 1.088063 27 H 1.077946 2.137775 3.401374 4.305405 2.771190 28 H 2.167341 3.422880 3.910194 4.992341 4.702854 29 O 3.680769 4.108424 3.542707 4.379110 5.566405 30 H 5.378513 5.397939 4.370613 4.814808 6.737493 31 H 4.977705 4.990239 4.035601 4.520567 6.307378 11 12 13 14 15 11 C 0.000000 12 C 1.482675 0.000000 13 C 2.540058 1.501160 0.000000 14 C 3.783453 2.482717 1.393965 0.000000 15 C 4.932049 3.765922 2.409818 1.384806 0.000000 16 C 5.153160 4.282757 2.782469 2.403523 1.390964 17 C 4.331981 3.804516 2.411175 2.778068 2.407373 18 C 2.952356 2.537073 1.393178 2.407944 2.778788 19 H 2.619151 2.761596 2.151513 3.391821 3.861625 20 H 4.968874 4.678839 3.391390 3.860615 3.389108 21 H 6.210126 5.365836 3.865630 3.384742 2.148118 22 H 5.881472 4.624790 3.390880 2.142483 1.082693 23 H 4.071818 2.641600 2.133597 1.082567 2.155651 24 O 2.380668 1.213662 2.350595 2.782181 4.159106 25 H 1.084379 2.163988 2.695880 3.972642 4.933356 26 H 2.041745 3.466639 4.511061 5.808832 6.904942 27 H 3.032283 2.794601 4.197597 4.816769 6.171037 28 H 5.341116 5.173208 6.456650 6.956913 8.239667 29 O 6.636953 6.962867 8.231864 9.030009 10.258727 30 H 7.964344 8.552376 9.805375 10.745490 11.947996 31 H 7.410604 7.858331 8.942557 9.858540 10.956344 16 17 18 19 20 16 C 0.000000 17 C 1.387910 0.000000 18 C 2.404346 1.388604 0.000000 19 H 3.383542 2.142396 1.082979 0.000000 20 H 2.146014 1.082592 2.144684 2.464633 0.000000 21 H 1.083164 2.144791 3.385676 4.276707 2.471449 22 H 2.147873 3.388123 3.861474 4.944313 4.282939 23 H 3.393627 3.860371 3.379785 4.274008 4.942865 24 O 4.969737 4.745863 3.599040 3.932528 5.696896 25 H 4.946894 4.005764 2.726196 2.256722 4.511730 26 H 6.952492 5.920332 4.589357 3.863054 6.304729 27 H 6.889382 6.475928 5.201066 5.190826 7.307031 28 H 8.985775 8.606100 7.389552 7.318895 9.390366 29 O 10.734571 10.073975 8.822557 8.441282 10.646266 30 H 12.280336 11.468859 10.212680 9.664244 11.911063 31 H 11.210956 10.414230 9.257152 8.737651 10.812215 21 22 23 24 25 21 H 0.000000 22 H 2.473932 0.000000 23 H 4.291274 2.488809 0.000000 24 O 6.029182 4.815148 2.454974 0.000000 25 H 5.945555 5.924648 4.439036 3.227056 0.000000 26 H 7.963467 7.888903 6.093695 4.117089 2.258291 27 H 7.954512 6.825303 4.453981 2.072646 4.090605 28 H 10.007532 8.791711 6.498607 4.381838 6.409193 29 O 11.743857 10.961489 8.800974 6.534585 7.586195 30 H 13.277669 12.727053 10.620016 8.296458 8.782569 31 H 12.153096 11.733125 9.819909 7.668706 8.253628 26 27 28 29 30 26 H 0.000000 27 H 3.775449 0.000000 28 H 5.516591 2.489561 0.000000 29 O 5.973615 4.590345 2.794359 0.000000 30 H 6.846198 6.384800 4.823430 2.059166 0.000000 31 H 6.538521 5.971168 4.536431 2.061597 1.808744 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481382 -0.178849 1.075485 2 8 0 -4.753341 -1.212107 0.423473 3 6 0 -3.557981 -0.639657 0.076743 4 6 0 -3.643609 0.735124 0.240961 5 6 0 -2.602882 1.566386 -0.087957 6 6 0 -1.436027 0.971081 -0.575475 7 6 0 -1.328761 -0.412542 -0.730621 8 6 0 -2.433203 -1.238454 -0.416196 9 1 0 -2.388938 -2.311315 -0.553272 10 6 0 -0.141957 -1.112081 -1.235896 11 6 0 1.172030 -0.836593 -1.231919 12 6 0 1.894496 0.345230 -0.703089 13 6 0 3.247449 0.095600 -0.102518 14 6 0 4.115919 1.178035 0.028757 15 6 0 5.369499 1.003196 0.590589 16 6 0 5.759872 -0.253543 1.041142 17 6 0 4.894542 -1.332696 0.927443 18 6 0 3.642960 -1.160906 0.351032 19 1 0 2.966235 -2.003251 0.277946 20 1 0 5.193532 -2.308703 1.288026 21 1 0 6.738950 -0.390012 1.483890 22 1 0 6.044828 1.844630 0.680828 23 1 0 3.785576 2.148961 -0.317840 24 8 0 1.466457 1.479212 -0.765079 25 1 0 1.821100 -1.610442 -1.626565 26 1 0 -0.385181 -2.092088 -1.641248 27 1 0 -0.601142 1.593860 -0.853108 28 1 0 -2.685785 2.639317 0.018211 29 8 0 -4.888514 1.059772 0.697523 30 1 0 -6.516772 -0.199871 0.744867 31 1 0 -5.395002 -0.302090 2.160050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149322 0.1409561 0.1354421 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67623 -19.67431 -19.61679 -10.66511 -10.63502 Alpha occ. eigenvalues -- -10.61086 -10.60791 -10.56976 -10.56026 -10.55640 Alpha occ. eigenvalues -- -10.55551 -10.55539 -10.55455 -10.55189 -10.55064 Alpha occ. eigenvalues -- -10.55045 -10.55045 -10.54973 -10.54249 -1.26648 Alpha occ. eigenvalues -- -1.17268 -1.16814 -0.98059 -0.97611 -0.91301 Alpha occ. eigenvalues -- -0.87485 -0.86116 -0.85615 -0.84823 -0.78186 Alpha occ. eigenvalues -- -0.75171 -0.72191 -0.71846 -0.70149 -0.67681 Alpha occ. eigenvalues -- -0.63391 -0.61836 -0.61118 -0.60755 -0.58707 Alpha occ. eigenvalues -- -0.57062 -0.55110 -0.53695 -0.52941 -0.52148 Alpha occ. eigenvalues -- -0.51370 -0.51214 -0.50014 -0.49640 -0.48085 Alpha occ. eigenvalues -- -0.47733 -0.47403 -0.45910 -0.45294 -0.44248 Alpha occ. eigenvalues -- -0.43541 -0.42517 -0.41628 -0.40969 -0.40414 Alpha occ. eigenvalues -- -0.34874 -0.33004 -0.31960 -0.31601 -0.30511 Alpha occ. eigenvalues -- -0.26492 Alpha virt. eigenvalues -- -0.04636 -0.00405 0.00628 0.01045 0.01355 Alpha virt. eigenvalues -- 0.01629 0.01872 0.02849 0.03054 0.03578 Alpha virt. eigenvalues -- 0.03936 0.04205 0.04677 0.05099 0.05164 Alpha virt. eigenvalues -- 0.05629 0.05802 0.07053 0.07148 0.07422 Alpha virt. eigenvalues -- 0.08106 0.08522 0.09036 0.09336 0.09826 Alpha virt. eigenvalues -- 0.10673 0.11146 0.11297 0.11780 0.12255 Alpha virt. eigenvalues -- 0.12665 0.13403 0.13803 0.13973 0.14321 Alpha virt. eigenvalues -- 0.14753 0.14860 0.15079 0.15413 0.15937 Alpha virt. eigenvalues -- 0.16530 0.16944 0.17188 0.17451 0.17753 Alpha virt. eigenvalues -- 0.18411 0.18668 0.18839 0.19358 0.19674 Alpha virt. eigenvalues -- 0.19964 0.20989 0.21100 0.21326 0.22003 Alpha virt. eigenvalues -- 0.22138 0.22549 0.22598 0.22851 0.22978 Alpha virt. eigenvalues -- 0.23235 0.23368 0.23549 0.23823 0.23977 Alpha virt. eigenvalues -- 0.24241 0.24674 0.24902 0.25450 0.25795 Alpha virt. eigenvalues -- 0.26101 0.26288 0.26713 0.27086 0.27400 Alpha virt. eigenvalues -- 0.27695 0.28302 0.28792 0.28923 0.29477 Alpha virt. eigenvalues -- 0.30453 0.30651 0.31428 0.31719 0.31949 Alpha virt. eigenvalues -- 0.32102 0.32999 0.33111 0.33287 0.33774 Alpha virt. eigenvalues -- 0.33841 0.34316 0.34892 0.35079 0.35182 Alpha virt. eigenvalues -- 0.35829 0.36839 0.37333 0.38271 0.38791 Alpha virt. eigenvalues -- 0.39977 0.40316 0.41434 0.42156 0.42797 Alpha virt. eigenvalues -- 0.44167 0.46408 0.46824 0.47732 0.48395 Alpha virt. eigenvalues -- 0.49562 0.50052 0.50907 0.51625 0.52154 Alpha virt. eigenvalues -- 0.53037 0.53714 0.54332 0.54864 0.55374 Alpha virt. eigenvalues -- 0.55686 0.56112 0.56419 0.56657 0.57346 Alpha virt. eigenvalues -- 0.57591 0.58822 0.59569 0.59911 0.60152 Alpha virt. eigenvalues -- 0.60965 0.61405 0.62180 0.62476 0.63513 Alpha virt. eigenvalues -- 0.64262 0.64874 0.65274 0.66007 0.66185 Alpha virt. eigenvalues -- 0.66429 0.66730 0.67433 0.68072 0.68479 Alpha virt. eigenvalues -- 0.68560 0.69167 0.69425 0.70009 0.71154 Alpha virt. eigenvalues -- 0.71341 0.72056 0.72184 0.72484 0.73086 Alpha virt. eigenvalues -- 0.73556 0.74775 0.75148 0.75731 0.76267 Alpha virt. eigenvalues -- 0.76475 0.76748 0.78031 0.78495 0.79438 Alpha virt. eigenvalues -- 0.80016 0.80430 0.80913 0.82043 0.82527 Alpha virt. eigenvalues -- 0.83097 0.83573 0.83857 0.84126 0.84471 Alpha virt. eigenvalues -- 0.84854 0.85566 0.86886 0.86907 0.87368 Alpha virt. eigenvalues -- 0.87810 0.88111 0.88692 0.89475 0.89876 Alpha virt. eigenvalues -- 0.90536 0.91239 0.91991 0.92689 0.93231 Alpha virt. eigenvalues -- 0.93434 0.94441 0.94806 0.95422 0.96034 Alpha virt. eigenvalues -- 0.97347 0.98022 0.99437 0.99854 1.01663 Alpha virt. eigenvalues -- 1.02991 1.03927 1.05003 1.05804 1.08037 Alpha virt. eigenvalues -- 1.08297 1.09128 1.10675 1.11045 1.13275 Alpha virt. eigenvalues -- 1.13751 1.14564 1.14881 1.15882 1.16925 Alpha virt. eigenvalues -- 1.17666 1.18759 1.20114 1.20525 1.21064 Alpha virt. eigenvalues -- 1.22242 1.22999 1.23490 1.24193 1.24944 Alpha virt. eigenvalues -- 1.25580 1.26076 1.26248 1.27020 1.28728 Alpha virt. eigenvalues -- 1.29340 1.30269 1.30577 1.31702 1.32764 Alpha virt. eigenvalues -- 1.34134 1.34146 1.36290 1.37208 1.37233 Alpha virt. eigenvalues -- 1.38030 1.38798 1.39135 1.39609 1.40380 Alpha virt. eigenvalues -- 1.40726 1.41311 1.42186 1.42691 1.46550 Alpha virt. eigenvalues -- 1.49013 1.49773 1.50056 1.50536 1.52369 Alpha virt. eigenvalues -- 1.53509 1.54139 1.56096 1.56417 1.59036 Alpha virt. eigenvalues -- 1.59330 1.60238 1.61091 1.63132 1.63530 Alpha virt. eigenvalues -- 1.64312 1.65427 1.66133 1.68583 1.68904 Alpha virt. eigenvalues -- 1.70202 1.72310 1.73481 1.74322 1.75880 Alpha virt. eigenvalues -- 1.77719 1.77887 1.79194 1.79836 1.80560 Alpha virt. eigenvalues -- 1.82278 1.82714 1.83772 1.85874 1.87299 Alpha virt. eigenvalues -- 1.88263 1.89301 1.90472 1.93773 1.95687 Alpha virt. eigenvalues -- 1.97823 2.00367 2.02100 2.03535 2.03882 Alpha virt. eigenvalues -- 2.06965 2.07807 2.09539 2.10943 2.15768 Alpha virt. eigenvalues -- 2.16548 2.18965 2.20880 2.24531 2.25269 Alpha virt. eigenvalues -- 2.25612 2.27387 2.28822 2.29413 2.31492 Alpha virt. eigenvalues -- 2.36467 2.38809 2.39419 2.42334 2.46085 Alpha virt. eigenvalues -- 2.47374 2.48994 2.50707 2.54360 2.56296 Alpha virt. eigenvalues -- 2.57969 2.60486 2.61083 2.65296 2.65982 Alpha virt. eigenvalues -- 2.66972 2.67228 2.67938 2.68955 2.71493 Alpha virt. eigenvalues -- 2.72409 2.73059 2.74082 2.75668 2.76491 Alpha virt. eigenvalues -- 2.77315 2.78001 2.78499 2.79123 2.81083 Alpha virt. eigenvalues -- 2.84512 2.87108 2.88143 2.89920 2.90260 Alpha virt. eigenvalues -- 2.91624 2.93582 2.93907 2.95375 2.96144 Alpha virt. eigenvalues -- 2.97508 2.98656 2.99420 3.00950 3.02216 Alpha virt. eigenvalues -- 3.05712 3.07865 3.09050 3.11910 3.12504 Alpha virt. eigenvalues -- 3.12707 3.14566 3.15131 3.16642 3.17810 Alpha virt. eigenvalues -- 3.18444 3.18577 3.19795 3.20571 3.21974 Alpha virt. eigenvalues -- 3.22951 3.25171 3.26361 3.27381 3.28877 Alpha virt. eigenvalues -- 3.29996 3.30204 3.31240 3.31963 3.32687 Alpha virt. eigenvalues -- 3.33096 3.34175 3.34542 3.35217 3.35922 Alpha virt. eigenvalues -- 3.36335 3.37172 3.37981 3.39959 3.40377 Alpha virt. eigenvalues -- 3.42709 3.42875 3.43944 3.45031 3.46779 Alpha virt. eigenvalues -- 3.48007 3.48477 3.49104 3.50029 3.51002 Alpha virt. eigenvalues -- 3.51677 3.52683 3.53938 3.54987 3.56012 Alpha virt. eigenvalues -- 3.57071 3.58299 3.59449 3.60027 3.60474 Alpha virt. eigenvalues -- 3.60805 3.61471 3.62096 3.62800 3.64062 Alpha virt. eigenvalues -- 3.64662 3.65821 3.66130 3.66743 3.67367 Alpha virt. eigenvalues -- 3.68923 3.69477 3.70073 3.71347 3.72934 Alpha virt. eigenvalues -- 3.74461 3.75418 3.76984 3.77514 3.78309 Alpha virt. eigenvalues -- 3.78553 3.79352 3.81379 3.82990 3.83769 Alpha virt. eigenvalues -- 3.85650 3.87497 3.89102 3.89635 3.90551 Alpha virt. eigenvalues -- 3.91393 3.92879 3.94359 3.95175 3.95838 Alpha virt. eigenvalues -- 3.97350 3.98386 4.00423 4.02056 4.04563 Alpha virt. eigenvalues -- 4.07798 4.09377 4.10210 4.11059 4.13454 Alpha virt. eigenvalues -- 4.15516 4.16579 4.18769 4.21956 4.23450 Alpha virt. eigenvalues -- 4.41092 4.44529 4.51240 4.52834 4.58069 Alpha virt. eigenvalues -- 4.64412 4.66675 4.74908 4.79155 4.82657 Alpha virt. eigenvalues -- 4.90259 5.08578 5.15360 5.19362 5.23219 Alpha virt. eigenvalues -- 5.29887 5.30335 5.52200 5.54043 5.68129 Alpha virt. eigenvalues -- 5.80117 6.04714 6.16695 6.86037 6.92645 Alpha virt. eigenvalues -- 6.96953 6.97252 7.01407 7.04837 7.07416 Alpha virt. eigenvalues -- 7.10079 7.10896 7.24986 7.28553 7.31492 Alpha virt. eigenvalues -- 7.32506 7.43225 7.50389 23.74024 23.79907 Alpha virt. eigenvalues -- 23.95156 24.04271 24.05532 24.08674 24.13296 Alpha virt. eigenvalues -- 24.14906 24.16431 24.20072 24.20554 24.22405 Alpha virt. eigenvalues -- 24.22852 24.28334 24.31548 24.34798 50.12922 Alpha virt. eigenvalues -- 50.16508 50.17166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979330 0.214970 -0.073201 0.025938 -0.334767 0.157139 2 O 0.214970 8.359443 0.235761 0.133638 -0.024852 0.028404 3 C -0.073201 0.235761 8.259665 -0.435005 -2.123714 -0.380063 4 C 0.025938 0.133638 -0.435005 11.025806 -4.154401 2.645492 5 C -0.334767 -0.024852 -2.123714 -4.154401 15.772935 -4.261808 6 C 0.157139 0.028404 -0.380063 2.645492 -4.261808 11.088072 7 C -0.073571 -0.109790 -0.873194 -2.117706 1.013916 -1.234391 8 C -0.061096 -0.400273 1.000143 -1.187058 -0.463621 -0.886634 9 H 0.000456 -0.001412 -0.006620 -0.006613 -0.001557 -0.029693 10 C -0.002624 0.034184 0.181844 0.204832 -0.450237 0.448591 11 C -0.025920 -0.003374 -0.257836 -1.234872 2.703168 -2.002392 12 C 0.007871 0.001950 0.114270 0.378867 -0.669550 1.009921 13 C -0.000645 0.000036 -0.031786 -0.062438 -0.033404 -0.267592 14 C 0.000373 0.000024 0.007370 0.031203 0.016312 0.218745 15 C 0.000015 0.000001 0.000735 0.004609 -0.014010 0.008250 16 C 0.000001 0.000000 -0.000035 0.000024 0.002532 0.004951 17 C -0.000048 -0.000003 0.003225 -0.001168 -0.006569 -0.042296 18 C -0.000273 -0.000042 0.002216 -0.003405 -0.025687 -0.139591 19 H 0.000000 0.000000 0.000485 0.000050 -0.000453 -0.003298 20 H 0.000000 0.000000 0.000003 -0.000001 0.000001 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000009 22 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000019 23 H 0.000000 0.000000 0.000038 -0.000089 -0.000211 -0.001114 24 O -0.000016 0.000000 -0.009072 0.004792 -0.034761 -0.062135 25 H 0.000008 0.000000 0.000716 0.001835 -0.006488 -0.016448 26 H 0.000032 -0.000026 0.015037 0.006415 -0.008623 -0.047802 27 H 0.000346 0.000176 -0.003961 -0.008050 -0.060523 0.342745 28 H 0.001620 0.000163 -0.015628 -0.011390 0.370584 -0.012619 29 O 0.225111 0.002282 0.220183 0.426932 -0.761394 0.008383 30 H 0.442835 -0.047217 0.019018 0.015964 -0.037958 0.015962 31 H 0.419249 -0.065028 -0.011142 -0.026402 0.076340 -0.028985 7 8 9 10 11 12 1 C -0.073571 -0.061096 0.000456 -0.002624 -0.025920 0.007871 2 O -0.109790 -0.400273 -0.001412 0.034184 -0.003374 0.001950 3 C -0.873194 1.000143 -0.006620 0.181844 -0.257836 0.114270 4 C -2.117706 -1.187058 -0.006613 0.204832 -1.234872 0.378867 5 C 1.013916 -0.463621 -0.001557 -0.450237 2.703168 -0.669550 6 C -1.234391 -0.886634 -0.029693 0.448591 -2.002392 1.009921 7 C 8.990162 1.486439 -0.048682 0.348850 -2.262076 -0.183594 8 C 1.486439 7.288198 0.414184 0.168333 -1.213131 -0.088891 9 H -0.048682 0.414184 0.512182 0.012292 0.016606 -0.004094 10 C 0.348850 0.168333 0.012292 9.988048 -6.077414 -0.008023 11 C -2.262076 -1.213131 0.016606 -6.077414 19.108745 -1.779919 12 C -0.183594 -0.088891 -0.004094 -0.008023 -1.779919 9.329578 13 C 0.120457 0.049886 -0.000073 0.609934 -0.621220 -3.068423 14 C -0.202783 -0.067740 -0.000087 -0.132264 -0.337642 1.296169 15 C 0.003562 0.002810 -0.000010 0.119439 -0.288122 -0.318441 16 C -0.010452 -0.001986 0.000004 -0.025799 0.035933 0.012412 17 C 0.027523 0.022484 0.000044 0.051446 0.007392 -0.050187 18 C 0.161661 0.083636 0.000222 0.219419 0.350608 -0.348552 19 H -0.005025 0.002027 -0.000004 0.002529 0.011525 -0.019108 20 H 0.000032 0.000001 0.000000 -0.000905 0.000601 0.004990 21 H -0.000003 -0.000002 0.000000 -0.000154 -0.000182 0.005214 22 H 0.000017 0.000003 0.000000 -0.000003 0.000842 0.000696 23 H 0.001671 0.000148 0.000000 -0.003400 0.002612 0.044292 24 O 0.096419 0.020471 0.000059 0.067848 -0.122233 0.340001 25 H 0.067757 0.019569 -0.000092 0.145140 0.092765 -0.050476 26 H -0.043055 0.052543 0.004569 0.385694 -0.041233 0.018794 27 H 0.023166 0.012333 -0.000298 0.011971 0.005887 -0.002590 28 H 0.023495 -0.007520 0.000068 0.003649 -0.002147 0.000682 29 O -0.040525 0.009870 -0.000046 0.002546 -0.003867 0.001241 30 H -0.009373 -0.002234 -0.000041 -0.002448 -0.000464 0.000073 31 H 0.017827 0.016147 0.000051 0.003976 0.001449 -0.000306 13 14 15 16 17 18 1 C -0.000645 0.000373 0.000015 0.000001 -0.000048 -0.000273 2 O 0.000036 0.000024 0.000001 0.000000 -0.000003 -0.000042 3 C -0.031786 0.007370 0.000735 -0.000035 0.003225 0.002216 4 C -0.062438 0.031203 0.004609 0.000024 -0.001168 -0.003405 5 C -0.033404 0.016312 -0.014010 0.002532 -0.006569 -0.025687 6 C -0.267592 0.218745 0.008250 0.004951 -0.042296 -0.139591 7 C 0.120457 -0.202783 0.003562 -0.010452 0.027523 0.161661 8 C 0.049886 -0.067740 0.002810 -0.001986 0.022484 0.083636 9 H -0.000073 -0.000087 -0.000010 0.000004 0.000044 0.000222 10 C 0.609934 -0.132264 0.119439 -0.025799 0.051446 0.219419 11 C -0.621220 -0.337642 -0.288122 0.035933 0.007392 0.350608 12 C -3.068423 1.296169 -0.318441 0.012412 -0.050187 -0.348552 13 C 10.178786 -1.668352 0.282250 -0.509563 -0.147752 0.298120 14 C -1.668352 9.538291 -0.555763 0.233067 -1.023922 -2.190695 15 C 0.282250 -0.555763 6.067170 0.519061 0.272900 -0.093655 16 C -0.509563 0.233067 0.519061 5.026803 0.444469 -0.002183 17 C -0.147752 -1.023922 0.272900 0.444469 6.688498 -0.011785 18 C 0.298120 -2.190695 -0.093655 -0.002183 -0.011785 8.196681 19 H 0.005245 -0.013320 0.004110 0.001297 -0.057706 0.411428 20 H 0.013686 0.000556 0.003836 -0.020748 0.366238 -0.024189 21 H -0.000229 0.016921 -0.038119 0.388379 -0.033429 0.005099 22 H 0.026611 -0.037032 0.382726 -0.034672 0.009732 -0.005112 23 H -0.056949 0.419415 -0.063437 0.009626 -0.003076 0.000065 24 O -0.038591 0.039822 0.002947 -0.000661 -0.022516 -0.106530 25 H 0.083990 -0.013654 0.004145 -0.001593 0.007540 0.001211 26 H -0.011206 0.000549 -0.000062 0.000014 -0.000499 0.001517 27 H 0.011802 0.003281 -0.000336 0.000133 -0.000600 -0.002987 28 H 0.000307 -0.000148 -0.000017 0.000000 0.000004 0.000071 29 O -0.000151 0.000070 0.000002 0.000000 -0.000007 -0.000070 30 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000019 -0.000004 0.000000 0.000000 0.000000 0.000003 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000016 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000485 0.000003 0.000000 0.000000 0.000038 -0.009072 4 C 0.000050 -0.000001 0.000000 0.000000 -0.000089 0.004792 5 C -0.000453 0.000001 0.000001 -0.000004 -0.000211 -0.034761 6 C -0.003298 -0.000032 0.000009 -0.000019 -0.001114 -0.062135 7 C -0.005025 0.000032 -0.000003 0.000017 0.001671 0.096419 8 C 0.002027 0.000001 -0.000002 0.000003 0.000148 0.020471 9 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000059 10 C 0.002529 -0.000905 -0.000154 -0.000003 -0.003400 0.067848 11 C 0.011525 0.000601 -0.000182 0.000842 0.002612 -0.122233 12 C -0.019108 0.004990 0.005214 0.000696 0.044292 0.340001 13 C 0.005245 0.013686 -0.000229 0.026611 -0.056949 -0.038591 14 C -0.013320 0.000556 0.016921 -0.037032 0.419415 0.039822 15 C 0.004110 0.003836 -0.038119 0.382726 -0.063437 0.002947 16 C 0.001297 -0.020748 0.388379 -0.034672 0.009626 -0.000661 17 C -0.057706 0.366238 -0.033429 0.009732 -0.003076 -0.022516 18 C 0.411428 -0.024189 0.005099 -0.005112 0.000065 -0.106530 19 H 0.523121 -0.004017 -0.000311 0.000084 -0.000286 0.000342 20 H -0.004017 0.537534 -0.004699 -0.000257 0.000064 0.000021 21 H -0.000311 -0.004699 0.538072 -0.004724 -0.000243 0.000001 22 H 0.000084 -0.000257 -0.004724 0.536604 -0.004258 0.000181 23 H -0.000286 0.000064 -0.000243 -0.004258 0.494704 0.002994 24 O 0.000342 0.000021 0.000001 0.000181 0.002994 8.207709 25 H -0.002097 0.000008 0.000001 -0.000002 0.000029 0.004338 26 H 0.000122 0.000000 0.000000 0.000000 0.000000 -0.000549 27 H 0.000007 0.000000 0.000000 0.000000 0.000016 0.001908 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000008 0.000032 0.000346 0.001620 0.225111 0.442835 2 O 0.000000 -0.000026 0.000176 0.000163 0.002282 -0.047217 3 C 0.000716 0.015037 -0.003961 -0.015628 0.220183 0.019018 4 C 0.001835 0.006415 -0.008050 -0.011390 0.426932 0.015964 5 C -0.006488 -0.008623 -0.060523 0.370584 -0.761394 -0.037958 6 C -0.016448 -0.047802 0.342745 -0.012619 0.008383 0.015962 7 C 0.067757 -0.043055 0.023166 0.023495 -0.040525 -0.009373 8 C 0.019569 0.052543 0.012333 -0.007520 0.009870 -0.002234 9 H -0.000092 0.004569 -0.000298 0.000068 -0.000046 -0.000041 10 C 0.145140 0.385694 0.011971 0.003649 0.002546 -0.002448 11 C 0.092765 -0.041233 0.005887 -0.002147 -0.003867 -0.000464 12 C -0.050476 0.018794 -0.002590 0.000682 0.001241 0.000073 13 C 0.083990 -0.011206 0.011802 0.000307 -0.000151 -0.000003 14 C -0.013654 0.000549 0.003281 -0.000148 0.000070 0.000000 15 C 0.004145 -0.000062 -0.000336 -0.000017 0.000002 0.000000 16 C -0.001593 0.000014 0.000133 0.000000 0.000000 0.000000 17 C 0.007540 -0.000499 -0.000600 0.000004 -0.000007 0.000000 18 C 0.001211 0.001517 -0.002987 0.000071 -0.000070 0.000000 19 H -0.002097 0.000122 0.000007 0.000000 0.000000 0.000000 20 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000029 0.000000 0.000016 0.000000 0.000000 0.000000 24 O 0.004338 -0.000549 0.001908 0.000021 0.000012 0.000000 25 H 0.540723 -0.011544 -0.000224 -0.000001 0.000000 0.000000 26 H -0.011544 0.552224 0.000021 0.000018 -0.000016 0.000000 27 H -0.000224 0.000021 0.472174 -0.002591 -0.000331 -0.000001 28 H -0.000001 0.000018 -0.002591 0.513682 -0.000066 -0.000006 29 O 0.000000 -0.000016 -0.000331 -0.000066 8.372620 -0.045226 30 H 0.000000 0.000000 -0.000001 -0.000006 -0.045226 0.545697 31 H 0.000000 -0.000001 0.000001 -0.000038 -0.066592 -0.051338 31 1 C 0.419249 2 O -0.065028 3 C -0.011142 4 C -0.026402 5 C 0.076340 6 C -0.028985 7 C 0.017827 8 C 0.016147 9 H 0.000051 10 C 0.003976 11 C 0.001449 12 C -0.000306 13 C 0.000019 14 C -0.000004 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000003 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O 0.000000 25 H 0.000000 26 H -0.000001 27 H 0.000001 28 H -0.000038 29 O -0.066592 30 H -0.051338 31 H 0.564860 Mulliken charges: 1 1 C 0.096867 2 O -0.359015 3 C 0.160550 4 C 0.342199 5 C -0.481196 6 C -0.559750 7 C 0.831265 8 C -0.269039 9 H 0.138588 10 C -0.307295 11 C -0.064091 12 C 0.025132 13 C 0.837247 14 C 0.421237 15 C -0.306594 16 C -0.071012 17 C -0.499932 18 C -0.777202 19 H 0.143253 20 H 0.127278 21 H 0.128399 22 H 0.128585 23 H 0.157388 24 O -0.392821 25 H 0.132842 26 H 0.127067 27 H 0.196524 28 H 0.137808 29 O -0.350960 30 H 0.156762 31 H 0.149914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.403543 2 O -0.359015 3 C 0.160550 4 C 0.342199 5 C -0.343387 6 C -0.363226 7 C 0.831265 8 C -0.130451 10 C -0.180228 11 C 0.068751 12 C 0.025132 13 C 0.837247 14 C 0.578625 15 C -0.178009 16 C 0.057387 17 C -0.372654 18 C -0.633949 24 O -0.392821 29 O -0.350960 Electronic spatial extent (au): = 7619.5246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2930 Y= -2.2071 Z= 1.1396 Tot= 2.5012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4178 YY= -105.3538 ZZ= -111.3864 XY= -1.4386 XZ= -1.4163 YZ= 1.3220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9682 YY= -3.9678 ZZ= -10.0004 XY= -1.4386 XZ= -1.4163 YZ= 1.3220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2932 YYY= 0.5638 ZZZ= 9.0662 XYY= 11.2381 XXY= -0.4370 XXZ= 66.2587 XZZ= -24.5465 YZZ= -5.4449 YYZ= -1.8848 XYZ= -1.5398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7748.9852 YYYY= -811.9625 ZZZZ= -503.3214 XXXY= 111.0162 XXXZ= -1.5663 YYYX= -11.3630 YYYZ= 3.7159 ZZZX= -75.8173 ZZZY= -3.3525 XXYY= -1632.5397 XXZZ= -1549.6118 YYZZ= -227.4405 XXYZ= -49.7527 YYXZ= 21.7914 ZZXY= 1.4000 N-N= 1.254380869754D+03 E-N=-4.472690615615D+03 KE= 8.394215207755D+02 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\C16H12O3\ZDANOVSKAIA\23 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\cis-3- (1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one\\0,1\C,0.3158621181,1.0 81405509,0.376732184\O,0.2177591781,0.56577442,1.6985816824\C,1.482874 272,0.1415309607,2.0089143329\C,2.2562458358,0.1258691213,0.8574055702 \C,3.5558724985,-0.3136232414,0.8680895962\C,4.083575514,-0.7253464244 ,2.0951287331\C,3.3228162432,-0.6996464723,3.2658442133\C,1.9746112991 ,-0.2749028993,3.2136760342\H,1.3524281544,-0.2714145719,4.0994838521\ C,3.8021291131,-1.1155106538,4.5889006939\C,5.0117680369,-1.1539814012 ,5.1700758208\C,6.3409452294,-0.7870607749,4.6251155699\C,7.3148952276 ,-0.1658767836,5.583777392\C,8.6671674171,-0.1809211709,5.2457350026\C ,9.6040186982,0.3926179383,6.0889728\C,9.1947599559,1.0009321407,7.271 023019\C,7.8484169812,1.0329594872,7.6066250709\C,6.9101056109,0.44535 23478,6.7684665496\H,5.8594848849,0.4858881603,7.0280741332\H,7.528144 801,1.5159920421,8.521015906\H,9.9268438097,1.4527786008,7.9291502494\ H,10.6544064012,0.3692144849,5.8275128117\H,8.9606439582,-0.6492684869 ,4.3148887855\O,6.6786447721,-0.9939576934,3.4778894074\H,5.0285089821 ,-1.4478020295,6.2137558082\H,2.9852819125,-1.3886617791,5.253754602\H ,5.0984758053,-1.0858303791,2.1397986709\H,4.14484858,-0.3475721227,-0 .038155206\O,1.5010342146,0.5425123343,-0.2007533344\H,-0.5464522757,0 .7615105508,-0.2028052515\H,0.4003018275,2.1723402107,0.417495254\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-842.4664973\RMSD=2.121e-09\RMSF=5. 603e-06\Dipole=-0.3940604,0.5569505,0.7091088\Quadrupole=4.3648157,-7. 6032586,3.2384428,-0.5608767,6.6579903,-0.9037961\PG=C01 [X(C16H12O3)] \\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 1 days 11 hours 35 minutes 18.1 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 11:49:46 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" ---------------------------------------------------- cis-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3158621181,1.081405509,0.376732184 O,0,0.2177591781,0.56577442,1.6985816824 C,0,1.482874272,0.1415309607,2.0089143329 C,0,2.2562458358,0.1258691213,0.8574055702 C,0,3.5558724985,-0.3136232414,0.8680895962 C,0,4.083575514,-0.7253464244,2.0951287331 C,0,3.3228162432,-0.6996464723,3.2658442133 C,0,1.9746112991,-0.2749028993,3.2136760342 H,0,1.3524281544,-0.2714145719,4.0994838521 C,0,3.8021291131,-1.1155106538,4.5889006939 C,0,5.0117680369,-1.1539814012,5.1700758208 C,0,6.3409452294,-0.7870607749,4.6251155699 C,0,7.3148952276,-0.1658767836,5.583777392 C,0,8.6671674171,-0.1809211709,5.2457350026 C,0,9.6040186982,0.3926179383,6.0889728 C,0,9.1947599559,1.0009321407,7.271023019 C,0,7.8484169812,1.0329594872,7.6066250709 C,0,6.9101056109,0.4453523478,6.7684665496 H,0,5.8594848849,0.4858881603,7.0280741332 H,0,7.528144801,1.5159920421,8.521015906 H,0,9.9268438097,1.4527786008,7.9291502494 H,0,10.6544064012,0.3692144849,5.8275128117 H,0,8.9606439582,-0.6492684869,4.3148887855 O,0,6.6786447721,-0.9939576934,3.4778894074 H,0,5.0285089821,-1.4478020295,6.2137558082 H,0,2.9852819125,-1.3886617791,5.253754602 H,0,5.0984758053,-1.0858303791,2.1397986709 H,0,4.14484858,-0.3475721227,-0.038155206 O,0,1.5010342146,0.5425123343,-0.2007533344 H,0,-0.5464522757,0.7615105508,-0.2028052515 H,0,0.4003018275,2.1723402107,0.417495254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.4243 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.37 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3663 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.372 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.3652 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3977 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3964 calculate D2E/DX2 analytically ! ! R13 R(6,27) 1.0779 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4145 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4674 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3426 calculate D2E/DX2 analytically ! ! R18 R(10,26) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4827 calculate D2E/DX2 analytically ! ! R20 R(11,25) 1.0844 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.5012 calculate D2E/DX2 analytically ! ! R22 R(12,24) 1.2137 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.394 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.3932 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3848 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.391 calculate D2E/DX2 analytically ! ! R28 R(15,22) 1.0827 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3879 calculate D2E/DX2 analytically ! ! R30 R(16,21) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.3886 calculate D2E/DX2 analytically ! ! R32 R(17,20) 1.0826 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 107.2813 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.5162 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.3862 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.425 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.1413 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 111.975 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.0172 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.2867 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.7928 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 121.8622 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 121.6859 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 109.3637 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 128.891 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 117.3121 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 121.2972 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 121.3888 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.6607 calculate D2E/DX2 analytically ! ! A18 A(5,6,27) 119.3638 calculate D2E/DX2 analytically ! ! A19 A(7,6,27) 118.9694 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.5952 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 124.942 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 115.4483 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 117.8458 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.9125 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.24 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 133.8476 calculate D2E/DX2 analytically ! ! A27 A(7,10,26) 112.14 calculate D2E/DX2 analytically ! ! A28 A(11,10,26) 113.8725 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 129.905 calculate D2E/DX2 analytically ! ! A30 A(10,11,25) 115.9962 calculate D2E/DX2 analytically ! ! A31 A(12,11,25) 114.0147 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 116.6995 calculate D2E/DX2 analytically ! ! A33 A(11,12,24) 123.6892 calculate D2E/DX2 analytically ! ! A34 A(13,12,24) 119.5822 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 118.0382 calculate D2E/DX2 analytically ! ! A36 A(12,13,18) 122.4175 calculate D2E/DX2 analytically ! ! A37 A(14,13,18) 119.5254 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 120.275 calculate D2E/DX2 analytically ! ! A39 A(13,14,23) 118.4356 calculate D2E/DX2 analytically ! ! A40 A(15,14,23) 121.2893 calculate D2E/DX2 analytically ! ! A41 A(14,15,16) 119.9697 calculate D2E/DX2 analytically ! ! A42 A(14,15,22) 120.0221 calculate D2E/DX2 analytically ! ! A43 A(16,15,22) 120.008 calculate D2E/DX2 analytically ! ! A44 A(15,16,17) 120.0657 calculate D2E/DX2 analytically ! ! A45 A(15,16,21) 119.9944 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 119.9397 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 119.9847 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 120.0999 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 119.9154 calculate D2E/DX2 analytically ! ! A50 A(13,18,17) 120.1717 calculate D2E/DX2 analytically ! ! A51 A(13,18,19) 120.1413 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 119.6699 calculate D2E/DX2 analytically ! ! A53 A(1,29,4) 105.1611 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) 19.24 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) 137.912 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) -99.0227 calculate D2E/DX2 analytically ! ! D4 D(2,1,29,4) -19.1566 calculate D2E/DX2 analytically ! ! D5 D(30,1,29,4) -137.8874 calculate D2E/DX2 analytically ! ! D6 D(31,1,29,4) 99.2649 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -12.0835 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 170.6945 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -177.2294 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,29) 0.2018 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 0.2213 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,29) 177.6526 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) 178.3949 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) -2.0755 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) 1.4825 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) -178.9878 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -1.1303 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,28) 178.3726 calculate D2E/DX2 analytically ! ! D19 D(29,4,5,6) -178.0162 calculate D2E/DX2 analytically ! ! D20 D(29,4,5,28) 1.4867 calculate D2E/DX2 analytically ! ! D21 D(3,4,29,1) 11.7616 calculate D2E/DX2 analytically ! ! D22 D(5,4,29,1) -171.0469 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.3155 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,27) 179.4115 calculate D2E/DX2 analytically ! ! D25 D(28,5,6,7) -179.1869 calculate D2E/DX2 analytically ! ! D26 D(28,5,6,27) -0.0909 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.377 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 179.9283 calculate D2E/DX2 analytically ! ! D29 D(27,6,7,8) -177.7224 calculate D2E/DX2 analytically ! ! D30 D(27,6,7,10) 0.8288 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) -2.2397 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 178.2323 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 179.0755 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) -0.4525 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) 27.3214 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,26) -157.3644 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) -154.0737 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,26) 21.2405 calculate D2E/DX2 analytically ! ! D39 D(7,10,11,12) -1.1584 calculate D2E/DX2 analytically ! ! D40 D(7,10,11,25) 175.2699 calculate D2E/DX2 analytically ! ! D41 D(26,10,11,12) -176.412 calculate D2E/DX2 analytically ! ! D42 D(26,10,11,25) 0.0163 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) 144.9321 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,24) -37.0459 calculate D2E/DX2 analytically ! ! D45 D(25,11,12,13) -31.5535 calculate D2E/DX2 analytically ! ! D46 D(25,11,12,24) 146.4686 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,14) 160.8564 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,18) -20.7336 calculate D2E/DX2 analytically ! ! D49 D(24,12,13,14) -17.2512 calculate D2E/DX2 analytically ! ! D50 D(24,12,13,18) 161.1588 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) 179.262 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,23) -0.7555 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,15) 0.8045 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,23) -179.213 calculate D2E/DX2 analytically ! ! D55 D(12,13,18,17) -178.4965 calculate D2E/DX2 analytically ! ! D56 D(12,13,18,19) -0.0075 calculate D2E/DX2 analytically ! ! D57 D(14,13,18,17) -0.1094 calculate D2E/DX2 analytically ! ! D58 D(14,13,18,19) 178.3797 calculate D2E/DX2 analytically ! ! D59 D(13,14,15,16) -0.7708 calculate D2E/DX2 analytically ! ! D60 D(13,14,15,22) 179.3417 calculate D2E/DX2 analytically ! ! D61 D(23,14,15,16) 179.2472 calculate D2E/DX2 analytically ! ! D62 D(23,14,15,22) -0.6403 calculate D2E/DX2 analytically ! ! D63 D(14,15,16,17) 0.0391 calculate D2E/DX2 analytically ! ! D64 D(14,15,16,21) -179.7814 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,17) 179.9267 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,21) 0.1061 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) 0.654 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,20) -179.314 calculate D2E/DX2 analytically ! ! D69 D(21,16,17,18) -179.5253 calculate D2E/DX2 analytically ! ! D70 D(21,16,17,20) 0.5067 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,13) -0.6172 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,19) -179.1134 calculate D2E/DX2 analytically ! ! D73 D(20,17,18,13) 179.3509 calculate D2E/DX2 analytically ! ! D74 D(20,17,18,19) 0.8547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315862 1.081406 0.376732 2 8 0 0.217759 0.565774 1.698582 3 6 0 1.482874 0.141531 2.008914 4 6 0 2.256246 0.125869 0.857406 5 6 0 3.555872 -0.313623 0.868090 6 6 0 4.083576 -0.725346 2.095129 7 6 0 3.322816 -0.699646 3.265844 8 6 0 1.974611 -0.274903 3.213676 9 1 0 1.352428 -0.271415 4.099484 10 6 0 3.802129 -1.115511 4.588901 11 6 0 5.011768 -1.153981 5.170076 12 6 0 6.340945 -0.787061 4.625116 13 6 0 7.314895 -0.165877 5.583777 14 6 0 8.667167 -0.180921 5.245735 15 6 0 9.604019 0.392618 6.088973 16 6 0 9.194760 1.000932 7.271023 17 6 0 7.848417 1.032959 7.606625 18 6 0 6.910106 0.445352 6.768467 19 1 0 5.859485 0.485888 7.028074 20 1 0 7.528145 1.515992 8.521016 21 1 0 9.926844 1.452779 7.929150 22 1 0 10.654406 0.369214 5.827513 23 1 0 8.960644 -0.649268 4.314889 24 8 0 6.678645 -0.993958 3.477889 25 1 0 5.028509 -1.447802 6.213756 26 1 0 2.985282 -1.388662 5.253755 27 1 0 5.098476 -1.085830 2.139799 28 1 0 4.144849 -0.347572 -0.038155 29 8 0 1.501034 0.542512 -0.200753 30 1 0 -0.546452 0.761511 -0.202805 31 1 0 0.400302 2.172340 0.417495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422247 0.000000 3 C 2.215694 1.369965 0.000000 4 C 2.215668 2.248671 1.387199 0.000000 5 C 3.561629 3.550501 2.409558 1.371968 0.000000 6 C 4.518064 4.094970 2.742728 2.365515 1.397717 7 C 4.534411 3.701213 2.381772 2.760367 2.439786 8 C 3.555175 2.467545 1.366263 2.406646 2.829074 9 H 4.094322 2.784365 2.134952 3.389070 3.911375 10 C 5.892611 4.901874 3.689909 4.225498 3.814197 11 C 7.072809 6.163713 4.911658 5.275419 4.618757 12 C 7.605364 6.920128 5.595323 5.631505 4.700640 13 C 8.812236 8.124001 6.847380 6.929188 6.032395 14 C 9.749100 9.194148 7.886384 7.775054 6.731027 15 C 10.925840 10.363753 9.091914 9.023869 8.021002 16 C 11.241555 10.574876 9.375582 9.489110 8.632651 17 C 10.440933 9.661790 8.523447 8.811762 8.102289 18 C 9.205590 8.396769 7.224990 7.530015 6.829449 19 H 8.679098 7.761375 6.668228 7.154725 6.625048 20 H 10.887389 10.044414 8.991213 9.405120 8.814404 21 H 12.228978 11.570354 10.395633 10.517050 9.673057 22 H 11.709130 11.225432 9.937330 9.761674 8.686272 23 H 9.655908 9.206488 7.865108 7.583138 6.419084 24 O 7.376267 6.880534 5.517541 5.261042 4.126211 25 H 7.916867 6.898159 5.725225 6.233167 5.659608 26 H 6.083780 4.911034 3.889435 4.706717 4.551411 27 H 5.538836 5.171447 3.820487 3.345298 2.143169 28 H 4.107949 4.390044 3.393497 2.143128 1.081353 29 O 1.424264 2.292337 2.245829 1.365151 2.469363 30 H 1.087098 2.058544 3.065003 3.063202 4.373991 31 H 1.094957 2.062900 2.797993 2.797516 4.042360 6 7 8 9 10 6 C 0.000000 7 C 1.396420 0.000000 8 C 2.429357 1.414491 0.000000 9 H 3.417991 2.181918 1.082488 0.000000 10 C 2.539752 1.467366 2.436737 2.636866 0.000000 11 C 3.240458 2.585551 3.718145 3.913548 1.342561 12 C 3.391218 3.311248 4.617287 5.042567 2.560230 13 C 4.788017 4.646980 5.843620 6.145346 3.772414 14 C 5.588563 5.722861 6.994884 7.404559 4.997348 15 C 6.904776 6.972561 8.180512 8.513974 6.179530 16 C 7.476237 7.308430 8.379759 8.554513 6.383853 17 C 6.902337 6.505795 7.450510 7.496619 5.485894 18 C 5.585687 5.142765 6.124901 6.206851 4.104427 19 H 5.380975 4.689835 5.497334 5.428048 3.570260 20 H 7.627626 7.085949 7.887769 7.802836 6.022419 21 H 8.539544 8.366154 9.405242 9.547764 7.434077 22 H 7.635743 7.839440 9.087677 9.482789 7.119851 23 H 5.359004 5.734818 7.082194 7.620638 5.186785 24 O 2.952721 3.375377 4.766002 5.410825 3.086011 25 H 4.286949 3.487020 4.438746 4.400864 2.062663 26 H 3.409275 2.130835 2.534528 2.290588 1.088063 27 H 1.077946 2.137775 3.401374 4.305405 2.771190 28 H 2.167341 3.422880 3.910194 4.992341 4.702854 29 O 3.680769 4.108424 3.542707 4.379110 5.566405 30 H 5.378513 5.397939 4.370613 4.814808 6.737493 31 H 4.977705 4.990239 4.035601 4.520567 6.307378 11 12 13 14 15 11 C 0.000000 12 C 1.482675 0.000000 13 C 2.540058 1.501160 0.000000 14 C 3.783453 2.482717 1.393965 0.000000 15 C 4.932049 3.765922 2.409818 1.384806 0.000000 16 C 5.153160 4.282757 2.782469 2.403523 1.390964 17 C 4.331981 3.804516 2.411175 2.778068 2.407373 18 C 2.952356 2.537073 1.393178 2.407944 2.778788 19 H 2.619151 2.761596 2.151513 3.391821 3.861625 20 H 4.968874 4.678839 3.391390 3.860615 3.389108 21 H 6.210126 5.365836 3.865630 3.384742 2.148118 22 H 5.881472 4.624790 3.390880 2.142483 1.082693 23 H 4.071818 2.641600 2.133597 1.082567 2.155651 24 O 2.380668 1.213662 2.350595 2.782181 4.159106 25 H 1.084379 2.163988 2.695880 3.972642 4.933356 26 H 2.041745 3.466639 4.511061 5.808832 6.904942 27 H 3.032283 2.794601 4.197597 4.816769 6.171037 28 H 5.341116 5.173208 6.456650 6.956913 8.239667 29 O 6.636953 6.962867 8.231864 9.030009 10.258727 30 H 7.964344 8.552376 9.805375 10.745490 11.947996 31 H 7.410604 7.858331 8.942557 9.858540 10.956344 16 17 18 19 20 16 C 0.000000 17 C 1.387910 0.000000 18 C 2.404346 1.388604 0.000000 19 H 3.383542 2.142396 1.082979 0.000000 20 H 2.146014 1.082592 2.144684 2.464633 0.000000 21 H 1.083164 2.144791 3.385676 4.276707 2.471449 22 H 2.147873 3.388123 3.861474 4.944313 4.282939 23 H 3.393627 3.860371 3.379785 4.274008 4.942865 24 O 4.969737 4.745863 3.599040 3.932528 5.696896 25 H 4.946894 4.005764 2.726196 2.256722 4.511730 26 H 6.952492 5.920332 4.589357 3.863054 6.304729 27 H 6.889382 6.475928 5.201066 5.190826 7.307031 28 H 8.985775 8.606100 7.389552 7.318895 9.390366 29 O 10.734571 10.073975 8.822557 8.441282 10.646266 30 H 12.280336 11.468859 10.212680 9.664244 11.911063 31 H 11.210956 10.414230 9.257152 8.737651 10.812215 21 22 23 24 25 21 H 0.000000 22 H 2.473932 0.000000 23 H 4.291274 2.488809 0.000000 24 O 6.029182 4.815148 2.454974 0.000000 25 H 5.945555 5.924648 4.439036 3.227056 0.000000 26 H 7.963467 7.888903 6.093695 4.117089 2.258291 27 H 7.954512 6.825303 4.453981 2.072646 4.090605 28 H 10.007532 8.791711 6.498607 4.381838 6.409193 29 O 11.743857 10.961489 8.800974 6.534585 7.586195 30 H 13.277669 12.727053 10.620016 8.296458 8.782569 31 H 12.153096 11.733125 9.819909 7.668706 8.253628 26 27 28 29 30 26 H 0.000000 27 H 3.775449 0.000000 28 H 5.516591 2.489561 0.000000 29 O 5.973615 4.590345 2.794359 0.000000 30 H 6.846198 6.384800 4.823430 2.059166 0.000000 31 H 6.538521 5.971168 4.536431 2.061597 1.808744 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481382 -0.178849 1.075485 2 8 0 -4.753341 -1.212107 0.423473 3 6 0 -3.557981 -0.639657 0.076743 4 6 0 -3.643609 0.735124 0.240961 5 6 0 -2.602882 1.566386 -0.087957 6 6 0 -1.436027 0.971081 -0.575475 7 6 0 -1.328761 -0.412542 -0.730621 8 6 0 -2.433203 -1.238454 -0.416196 9 1 0 -2.388938 -2.311315 -0.553272 10 6 0 -0.141957 -1.112081 -1.235896 11 6 0 1.172030 -0.836593 -1.231919 12 6 0 1.894496 0.345230 -0.703089 13 6 0 3.247449 0.095600 -0.102518 14 6 0 4.115919 1.178035 0.028757 15 6 0 5.369499 1.003196 0.590589 16 6 0 5.759872 -0.253543 1.041142 17 6 0 4.894542 -1.332696 0.927443 18 6 0 3.642960 -1.160906 0.351032 19 1 0 2.966235 -2.003251 0.277946 20 1 0 5.193532 -2.308703 1.288026 21 1 0 6.738950 -0.390012 1.483890 22 1 0 6.044828 1.844630 0.680828 23 1 0 3.785576 2.148961 -0.317840 24 8 0 1.466457 1.479212 -0.765079 25 1 0 1.821100 -1.610442 -1.626565 26 1 0 -0.385181 -2.092088 -1.641248 27 1 0 -0.601142 1.593860 -0.853108 28 1 0 -2.685785 2.639317 0.018211 29 8 0 -4.888514 1.059772 0.697523 30 1 0 -6.516772 -0.199871 0.744867 31 1 0 -5.395002 -0.302090 2.160050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149322 0.1409561 0.1354421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.3808697541 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.11D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 7.02D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-13362/124552/Gau-9669.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.466497332 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 583 NBasis= 585 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 583 NOA= 66 NOB= 66 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21815121D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.55D-14 1.04D-09 XBig12= 2.08D+02 7.10D+00. AX will form 96 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 94 vectors produced by pass 1 Test12= 3.55D-14 1.04D-09 XBig12= 2.47D+01 7.97D-01. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 93 vectors produced by pass 2 Test12= 3.55D-14 1.04D-09 XBig12= 6.65D-01 1.06D-01. 93 vectors produced by pass 3 Test12= 3.55D-14 1.04D-09 XBig12= 7.88D-03 9.42D-03. 93 vectors produced by pass 4 Test12= 3.55D-14 1.04D-09 XBig12= 5.61D-05 5.01D-04. 93 vectors produced by pass 5 Test12= 3.55D-14 1.04D-09 XBig12= 2.77D-07 3.06D-05. 88 vectors produced by pass 6 Test12= 3.55D-14 1.04D-09 XBig12= 1.36D-09 2.08D-06. 51 vectors produced by pass 7 Test12= 3.55D-14 1.04D-09 XBig12= 1.18D-11 3.07D-07. 48 vectors produced by pass 8 Test12= 3.55D-14 1.04D-09 XBig12= 1.65D-12 1.35D-07. 48 vectors produced by pass 9 Test12= 3.55D-14 1.04D-09 XBig12= 2.07D-13 3.37D-08. 48 vectors produced by pass 10 Test12= 3.55D-14 1.04D-09 XBig12= 8.50D-15 6.69D-09. 39 vectors produced by pass 11 Test12= 3.55D-14 1.04D-09 XBig12= 8.23D-16 2.31D-09. 39 vectors produced by pass 12 Test12= 3.55D-14 1.04D-09 XBig12= 2.00D-14 1.07D-08. 39 vectors produced by pass 13 Test12= 3.55D-14 1.04D-09 XBig12= 6.54D-14 1.60D-08. 39 vectors produced by pass 14 Test12= 3.55D-14 1.04D-09 XBig12= 5.11D-14 1.52D-08. 38 vectors produced by pass 15 Test12= 3.55D-14 1.04D-09 XBig12= 1.57D-14 1.03D-08. 32 vectors produced by pass 16 Test12= 3.55D-14 1.04D-09 XBig12= 9.86D-15 6.57D-09. 28 vectors produced by pass 17 Test12= 3.55D-14 1.04D-09 XBig12= 8.02D-15 8.89D-09. 28 vectors produced by pass 18 Test12= 3.55D-14 1.04D-09 XBig12= 9.16D-15 6.27D-09. 28 vectors produced by pass 19 Test12= 3.55D-14 1.04D-09 XBig12= 1.20D-14 8.41D-09. 28 vectors produced by pass 20 Test12= 3.55D-14 1.04D-09 XBig12= 1.73D-14 7.38D-09. 28 vectors produced by pass 21 Test12= 3.55D-14 1.04D-09 XBig12= 2.05D-14 7.48D-09. 28 vectors produced by pass 22 Test12= 3.55D-14 1.04D-09 XBig12= 1.72D-14 8.21D-09. 25 vectors produced by pass 23 Test12= 3.55D-14 1.04D-09 XBig12= 1.10D-14 6.08D-09. 12 vectors produced by pass 24 Test12= 3.55D-14 1.04D-09 XBig12= 2.65D-15 3.41D-09. 12 vectors produced by pass 25 Test12= 3.55D-14 1.04D-09 XBig12= 4.49D-15 4.13D-09. 12 vectors produced by pass 26 Test12= 3.55D-14 1.04D-09 XBig12= 1.04D-14 5.61D-09. 12 vectors produced by pass 27 Test12= 3.55D-14 1.04D-09 XBig12= 5.66D-15 4.61D-09. 12 vectors produced by pass 28 Test12= 3.55D-14 1.04D-09 XBig12= 5.54D-15 4.54D-09. 12 vectors produced by pass 29 Test12= 3.55D-14 1.04D-09 XBig12= 7.62D-15 4.65D-09. 12 vectors produced by pass 30 Test12= 3.55D-14 1.04D-09 XBig12= 5.70D-15 4.49D-09. 10 vectors produced by pass 31 Test12= 3.55D-14 1.04D-09 XBig12= 1.88D-15 2.29D-09. 10 vectors produced by pass 32 Test12= 3.55D-14 1.04D-09 XBig12= 9.78D-15 6.37D-09. 10 vectors produced by pass 33 Test12= 3.55D-14 1.04D-09 XBig12= 4.51D-15 3.88D-09. 10 vectors produced by pass 34 Test12= 3.55D-14 1.04D-09 XBig12= 5.26D-15 3.98D-09. 8 vectors produced by pass 35 Test12= 3.55D-14 1.04D-09 XBig12= 1.44D-15 2.51D-09. 8 vectors produced by pass 36 Test12= 3.55D-14 1.04D-09 XBig12= 5.12D-15 4.83D-09. 8 vectors produced by pass 37 Test12= 3.55D-14 1.04D-09 XBig12= 3.34D-15 3.06D-09. 8 vectors produced by pass 38 Test12= 3.55D-14 1.04D-09 XBig12= 1.94D-15 2.68D-09. 8 vectors produced by pass 39 Test12= 3.55D-14 1.04D-09 XBig12= 3.29D-15 2.80D-09. 8 vectors produced by pass 40 Test12= 3.55D-14 1.04D-09 XBig12= 2.39D-15 2.75D-09. 8 vectors produced by pass 41 Test12= 3.55D-14 1.04D-09 XBig12= 3.05D-15 3.52D-09. 8 vectors produced by pass 42 Test12= 3.55D-14 1.04D-09 XBig12= 2.42D-15 2.42D-09. 8 vectors produced by pass 43 Test12= 3.55D-14 1.04D-09 XBig12= 5.50D-15 3.85D-09. 8 vectors produced by pass 44 Test12= 3.55D-14 1.04D-09 XBig12= 3.83D-15 3.17D-09. 7 vectors produced by pass 45 Test12= 3.55D-14 1.04D-09 XBig12= 2.13D-15 2.68D-09. 7 vectors produced by pass 46 Test12= 3.55D-14 1.04D-09 XBig12= 3.48D-15 3.19D-09. 7 vectors produced by pass 47 Test12= 3.55D-14 1.04D-09 XBig12= 2.55D-15 2.47D-09. 7 vectors produced by pass 48 Test12= 3.55D-14 1.04D-09 XBig12= 2.75D-15 2.69D-09. 7 vectors produced by pass 49 Test12= 3.55D-14 1.04D-09 XBig12= 2.25D-15 2.65D-09. 7 vectors produced by pass 50 Test12= 3.55D-14 1.04D-09 XBig12= 2.63D-15 3.10D-09. 7 vectors produced by pass 51 Test12= 3.55D-14 1.04D-09 XBig12= 2.12D-15 2.68D-09. 7 vectors produced by pass 52 Test12= 3.55D-14 1.04D-09 XBig12= 3.38D-15 4.05D-09. 6 vectors produced by pass 53 Test12= 3.55D-14 1.04D-09 XBig12= 1.86D-15 2.20D-09. 6 vectors produced by pass 54 Test12= 3.55D-14 1.04D-09 XBig12= 1.39D-15 1.56D-09. 6 vectors produced by pass 55 Test12= 3.55D-14 1.04D-09 XBig12= 1.68D-15 2.49D-09. 6 vectors produced by pass 56 Test12= 3.55D-14 1.04D-09 XBig12= 2.32D-15 2.24D-09. 6 vectors produced by pass 57 Test12= 3.55D-14 1.04D-09 XBig12= 2.10D-15 2.61D-09. 3 vectors produced by pass 58 Test12= 3.55D-14 1.04D-09 XBig12= 7.56D-16 1.51D-09. 3 vectors produced by pass 59 Test12= 3.55D-14 1.04D-09 XBig12= 2.83D-15 2.58D-09. 3 vectors produced by pass 60 Test12= 3.55D-14 1.04D-09 XBig12= 2.85D-15 2.46D-09. 3 vectors produced by pass 61 Test12= 3.55D-14 1.04D-09 XBig12= 2.73D-15 2.67D-09. 3 vectors produced by pass 62 Test12= 3.55D-14 1.04D-09 XBig12= 1.47D-15 1.81D-09. 3 vectors produced by pass 63 Test12= 3.55D-14 1.04D-09 XBig12= 3.68D-15 3.23D-09. 3 vectors produced by pass 64 Test12= 3.55D-14 1.04D-09 XBig12= 2.01D-15 2.49D-09. 3 vectors produced by pass 65 Test12= 3.55D-14 1.04D-09 XBig12= 2.36D-15 2.48D-09. 3 vectors produced by pass 66 Test12= 3.55D-14 1.04D-09 XBig12= 3.21D-15 2.78D-09. 3 vectors produced by pass 67 Test12= 3.55D-14 1.04D-09 XBig12= 2.25D-15 2.07D-09. 3 vectors produced by pass 68 Test12= 3.55D-14 1.04D-09 XBig12= 1.79D-15 2.28D-09. 3 vectors produced by pass 69 Test12= 3.55D-14 1.04D-09 XBig12= 2.89D-15 2.65D-09. 3 vectors produced by pass 70 Test12= 3.55D-14 1.04D-09 XBig12= 3.55D-15 3.19D-09. 3 vectors produced by pass 71 Test12= 3.55D-14 1.04D-09 XBig12= 1.84D-15 2.07D-09. 3 vectors produced by pass 72 Test12= 3.55D-14 1.04D-09 XBig12= 1.58D-15 2.08D-09. 3 vectors produced by pass 73 Test12= 3.55D-14 1.04D-09 XBig12= 8.13D-16 1.28D-09. 3 vectors produced by pass 74 Test12= 3.55D-14 1.04D-09 XBig12= 2.14D-15 2.02D-09. 3 vectors produced by pass 75 Test12= 3.55D-14 1.04D-09 XBig12= 1.81D-15 2.47D-09. 3 vectors produced by pass 76 Test12= 3.55D-14 1.04D-09 XBig12= 1.53D-15 2.09D-09. 3 vectors produced by pass 77 Test12= 3.55D-14 1.04D-09 XBig12= 2.02D-15 2.15D-09. 3 vectors produced by pass 78 Test12= 3.55D-14 1.04D-09 XBig12= 1.32D-15 1.81D-09. 3 vectors produced by pass 79 Test12= 3.55D-14 1.04D-09 XBig12= 1.51D-15 2.32D-09. 2 vectors produced by pass 80 Test12= 3.55D-14 1.04D-09 XBig12= 1.32D-15 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1622 with 96 vectors. Isotropic polarizability for W= 0.000000 205.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67623 -19.67431 -19.61679 -10.66511 -10.63502 Alpha occ. eigenvalues -- -10.61086 -10.60791 -10.56976 -10.56026 -10.55640 Alpha occ. eigenvalues -- -10.55551 -10.55539 -10.55455 -10.55189 -10.55064 Alpha occ. eigenvalues -- -10.55045 -10.55045 -10.54973 -10.54249 -1.26648 Alpha occ. eigenvalues -- -1.17268 -1.16814 -0.98059 -0.97611 -0.91301 Alpha occ. eigenvalues -- -0.87485 -0.86116 -0.85615 -0.84823 -0.78186 Alpha occ. eigenvalues -- -0.75171 -0.72191 -0.71846 -0.70149 -0.67681 Alpha occ. eigenvalues -- -0.63391 -0.61836 -0.61118 -0.60755 -0.58707 Alpha occ. eigenvalues -- -0.57062 -0.55110 -0.53695 -0.52941 -0.52148 Alpha occ. eigenvalues -- -0.51370 -0.51214 -0.50014 -0.49640 -0.48085 Alpha occ. eigenvalues -- -0.47733 -0.47403 -0.45910 -0.45294 -0.44248 Alpha occ. eigenvalues -- -0.43541 -0.42517 -0.41628 -0.40969 -0.40414 Alpha occ. eigenvalues -- -0.34874 -0.33004 -0.31960 -0.31601 -0.30511 Alpha occ. eigenvalues -- -0.26492 Alpha virt. eigenvalues -- -0.04636 -0.00405 0.00628 0.01045 0.01355 Alpha virt. eigenvalues -- 0.01629 0.01872 0.02849 0.03054 0.03578 Alpha virt. eigenvalues -- 0.03936 0.04205 0.04677 0.05099 0.05164 Alpha virt. eigenvalues -- 0.05629 0.05802 0.07053 0.07148 0.07422 Alpha virt. eigenvalues -- 0.08106 0.08522 0.09036 0.09336 0.09826 Alpha virt. eigenvalues -- 0.10673 0.11146 0.11297 0.11780 0.12255 Alpha virt. eigenvalues -- 0.12665 0.13403 0.13803 0.13973 0.14321 Alpha virt. eigenvalues -- 0.14753 0.14860 0.15079 0.15413 0.15937 Alpha virt. eigenvalues -- 0.16530 0.16944 0.17188 0.17451 0.17753 Alpha virt. eigenvalues -- 0.18411 0.18668 0.18839 0.19358 0.19674 Alpha virt. eigenvalues -- 0.19964 0.20989 0.21100 0.21326 0.22003 Alpha virt. eigenvalues -- 0.22138 0.22549 0.22598 0.22851 0.22978 Alpha virt. eigenvalues -- 0.23235 0.23368 0.23549 0.23823 0.23977 Alpha virt. eigenvalues -- 0.24241 0.24674 0.24902 0.25450 0.25795 Alpha virt. eigenvalues -- 0.26101 0.26288 0.26713 0.27086 0.27400 Alpha virt. eigenvalues -- 0.27695 0.28302 0.28792 0.28923 0.29477 Alpha virt. eigenvalues -- 0.30453 0.30651 0.31428 0.31719 0.31949 Alpha virt. eigenvalues -- 0.32102 0.32999 0.33111 0.33287 0.33774 Alpha virt. eigenvalues -- 0.33841 0.34316 0.34892 0.35079 0.35182 Alpha virt. eigenvalues -- 0.35829 0.36839 0.37333 0.38271 0.38791 Alpha virt. eigenvalues -- 0.39977 0.40316 0.41434 0.42156 0.42797 Alpha virt. eigenvalues -- 0.44167 0.46408 0.46824 0.47732 0.48395 Alpha virt. eigenvalues -- 0.49562 0.50052 0.50907 0.51625 0.52154 Alpha virt. eigenvalues -- 0.53037 0.53714 0.54332 0.54864 0.55374 Alpha virt. eigenvalues -- 0.55686 0.56112 0.56419 0.56657 0.57346 Alpha virt. eigenvalues -- 0.57591 0.58822 0.59569 0.59911 0.60152 Alpha virt. eigenvalues -- 0.60965 0.61405 0.62180 0.62476 0.63513 Alpha virt. eigenvalues -- 0.64262 0.64874 0.65274 0.66007 0.66185 Alpha virt. eigenvalues -- 0.66429 0.66730 0.67433 0.68072 0.68479 Alpha virt. eigenvalues -- 0.68560 0.69167 0.69425 0.70009 0.71154 Alpha virt. eigenvalues -- 0.71341 0.72056 0.72184 0.72484 0.73086 Alpha virt. eigenvalues -- 0.73556 0.74775 0.75148 0.75731 0.76267 Alpha virt. eigenvalues -- 0.76475 0.76748 0.78031 0.78495 0.79438 Alpha virt. eigenvalues -- 0.80016 0.80430 0.80913 0.82043 0.82527 Alpha virt. eigenvalues -- 0.83097 0.83573 0.83857 0.84126 0.84471 Alpha virt. eigenvalues -- 0.84854 0.85566 0.86886 0.86907 0.87368 Alpha virt. eigenvalues -- 0.87810 0.88111 0.88692 0.89475 0.89876 Alpha virt. eigenvalues -- 0.90536 0.91239 0.91991 0.92689 0.93231 Alpha virt. eigenvalues -- 0.93434 0.94441 0.94806 0.95422 0.96034 Alpha virt. eigenvalues -- 0.97347 0.98022 0.99437 0.99854 1.01663 Alpha virt. eigenvalues -- 1.02991 1.03927 1.05003 1.05804 1.08037 Alpha virt. eigenvalues -- 1.08297 1.09128 1.10675 1.11045 1.13275 Alpha virt. eigenvalues -- 1.13751 1.14564 1.14881 1.15882 1.16925 Alpha virt. eigenvalues -- 1.17666 1.18759 1.20114 1.20525 1.21064 Alpha virt. eigenvalues -- 1.22242 1.22999 1.23490 1.24193 1.24944 Alpha virt. eigenvalues -- 1.25580 1.26076 1.26248 1.27020 1.28728 Alpha virt. eigenvalues -- 1.29340 1.30269 1.30577 1.31702 1.32764 Alpha virt. eigenvalues -- 1.34134 1.34146 1.36290 1.37208 1.37233 Alpha virt. eigenvalues -- 1.38030 1.38798 1.39135 1.39609 1.40380 Alpha virt. eigenvalues -- 1.40726 1.41311 1.42186 1.42691 1.46550 Alpha virt. eigenvalues -- 1.49013 1.49773 1.50056 1.50536 1.52369 Alpha virt. eigenvalues -- 1.53509 1.54139 1.56096 1.56417 1.59036 Alpha virt. eigenvalues -- 1.59330 1.60238 1.61091 1.63132 1.63530 Alpha virt. eigenvalues -- 1.64312 1.65427 1.66133 1.68583 1.68904 Alpha virt. eigenvalues -- 1.70202 1.72310 1.73481 1.74322 1.75880 Alpha virt. eigenvalues -- 1.77719 1.77887 1.79194 1.79836 1.80560 Alpha virt. eigenvalues -- 1.82278 1.82714 1.83772 1.85874 1.87299 Alpha virt. eigenvalues -- 1.88263 1.89301 1.90472 1.93773 1.95687 Alpha virt. eigenvalues -- 1.97823 2.00367 2.02100 2.03535 2.03882 Alpha virt. eigenvalues -- 2.06965 2.07807 2.09539 2.10943 2.15768 Alpha virt. eigenvalues -- 2.16548 2.18965 2.20880 2.24531 2.25269 Alpha virt. eigenvalues -- 2.25612 2.27387 2.28822 2.29413 2.31492 Alpha virt. eigenvalues -- 2.36467 2.38809 2.39419 2.42334 2.46085 Alpha virt. eigenvalues -- 2.47374 2.48994 2.50707 2.54360 2.56296 Alpha virt. eigenvalues -- 2.57969 2.60486 2.61083 2.65296 2.65982 Alpha virt. eigenvalues -- 2.66972 2.67228 2.67938 2.68955 2.71493 Alpha virt. eigenvalues -- 2.72409 2.73059 2.74082 2.75668 2.76491 Alpha virt. eigenvalues -- 2.77315 2.78001 2.78499 2.79123 2.81083 Alpha virt. eigenvalues -- 2.84512 2.87108 2.88143 2.89920 2.90260 Alpha virt. eigenvalues -- 2.91624 2.93582 2.93907 2.95375 2.96144 Alpha virt. eigenvalues -- 2.97508 2.98656 2.99420 3.00950 3.02216 Alpha virt. eigenvalues -- 3.05712 3.07865 3.09050 3.11910 3.12504 Alpha virt. eigenvalues -- 3.12707 3.14566 3.15131 3.16642 3.17810 Alpha virt. eigenvalues -- 3.18444 3.18577 3.19795 3.20571 3.21974 Alpha virt. eigenvalues -- 3.22951 3.25171 3.26361 3.27381 3.28877 Alpha virt. eigenvalues -- 3.29996 3.30204 3.31240 3.31963 3.32687 Alpha virt. eigenvalues -- 3.33096 3.34175 3.34542 3.35217 3.35922 Alpha virt. eigenvalues -- 3.36335 3.37172 3.37981 3.39959 3.40377 Alpha virt. eigenvalues -- 3.42709 3.42875 3.43944 3.45031 3.46779 Alpha virt. eigenvalues -- 3.48007 3.48477 3.49104 3.50029 3.51002 Alpha virt. eigenvalues -- 3.51677 3.52683 3.53938 3.54987 3.56012 Alpha virt. eigenvalues -- 3.57071 3.58299 3.59449 3.60027 3.60474 Alpha virt. eigenvalues -- 3.60805 3.61471 3.62096 3.62800 3.64062 Alpha virt. eigenvalues -- 3.64662 3.65821 3.66130 3.66743 3.67367 Alpha virt. eigenvalues -- 3.68923 3.69477 3.70073 3.71347 3.72934 Alpha virt. eigenvalues -- 3.74461 3.75418 3.76984 3.77514 3.78309 Alpha virt. eigenvalues -- 3.78553 3.79352 3.81379 3.82990 3.83769 Alpha virt. eigenvalues -- 3.85650 3.87497 3.89102 3.89635 3.90551 Alpha virt. eigenvalues -- 3.91393 3.92879 3.94359 3.95175 3.95838 Alpha virt. eigenvalues -- 3.97350 3.98386 4.00423 4.02056 4.04563 Alpha virt. eigenvalues -- 4.07798 4.09377 4.10210 4.11059 4.13454 Alpha virt. eigenvalues -- 4.15516 4.16579 4.18769 4.21956 4.23450 Alpha virt. eigenvalues -- 4.41092 4.44529 4.51240 4.52834 4.58069 Alpha virt. eigenvalues -- 4.64412 4.66675 4.74908 4.79155 4.82657 Alpha virt. eigenvalues -- 4.90259 5.08578 5.15360 5.19362 5.23219 Alpha virt. eigenvalues -- 5.29887 5.30335 5.52200 5.54043 5.68129 Alpha virt. eigenvalues -- 5.80117 6.04714 6.16695 6.86037 6.92645 Alpha virt. eigenvalues -- 6.96953 6.97252 7.01407 7.04837 7.07416 Alpha virt. eigenvalues -- 7.10079 7.10896 7.24986 7.28553 7.31492 Alpha virt. eigenvalues -- 7.32506 7.43225 7.50389 23.74024 23.79907 Alpha virt. eigenvalues -- 23.95156 24.04271 24.05532 24.08674 24.13296 Alpha virt. eigenvalues -- 24.14906 24.16431 24.20072 24.20554 24.22405 Alpha virt. eigenvalues -- 24.22852 24.28334 24.31548 24.34798 50.12922 Alpha virt. eigenvalues -- 50.16508 50.17166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979330 0.214970 -0.073201 0.025939 -0.334767 0.157139 2 O 0.214970 8.359443 0.235761 0.133638 -0.024852 0.028404 3 C -0.073201 0.235761 8.259665 -0.435005 -2.123714 -0.380063 4 C 0.025939 0.133638 -0.435005 11.025805 -4.154400 2.645491 5 C -0.334767 -0.024852 -2.123714 -4.154400 15.772934 -4.261808 6 C 0.157139 0.028404 -0.380063 2.645491 -4.261808 11.088071 7 C -0.073571 -0.109790 -0.873194 -2.117706 1.013916 -1.234390 8 C -0.061097 -0.400273 1.000143 -1.187058 -0.463621 -0.886634 9 H 0.000456 -0.001412 -0.006620 -0.006613 -0.001557 -0.029693 10 C -0.002624 0.034183 0.181844 0.204832 -0.450237 0.448591 11 C -0.025920 -0.003374 -0.257836 -1.234872 2.703168 -2.002392 12 C 0.007871 0.001950 0.114270 0.378867 -0.669550 1.009921 13 C -0.000645 0.000036 -0.031786 -0.062437 -0.033404 -0.267592 14 C 0.000373 0.000024 0.007370 0.031203 0.016312 0.218744 15 C 0.000015 0.000001 0.000735 0.004609 -0.014010 0.008250 16 C 0.000001 0.000000 -0.000035 0.000024 0.002532 0.004951 17 C -0.000048 -0.000003 0.003225 -0.001168 -0.006569 -0.042296 18 C -0.000273 -0.000042 0.002216 -0.003405 -0.025687 -0.139591 19 H 0.000000 0.000000 0.000485 0.000050 -0.000453 -0.003298 20 H 0.000000 0.000000 0.000003 -0.000001 0.000001 -0.000032 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000009 22 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000019 23 H 0.000000 0.000000 0.000038 -0.000089 -0.000211 -0.001114 24 O -0.000016 0.000000 -0.009072 0.004792 -0.034761 -0.062135 25 H 0.000008 0.000000 0.000716 0.001835 -0.006488 -0.016448 26 H 0.000032 -0.000026 0.015037 0.006415 -0.008623 -0.047802 27 H 0.000346 0.000176 -0.003961 -0.008050 -0.060523 0.342745 28 H 0.001620 0.000163 -0.015628 -0.011390 0.370584 -0.012619 29 O 0.225111 0.002282 0.220183 0.426932 -0.761394 0.008383 30 H 0.442835 -0.047217 0.019018 0.015964 -0.037958 0.015962 31 H 0.419249 -0.065028 -0.011142 -0.026402 0.076340 -0.028985 7 8 9 10 11 12 1 C -0.073571 -0.061097 0.000456 -0.002624 -0.025920 0.007871 2 O -0.109790 -0.400273 -0.001412 0.034183 -0.003374 0.001950 3 C -0.873194 1.000143 -0.006620 0.181844 -0.257836 0.114270 4 C -2.117706 -1.187058 -0.006613 0.204832 -1.234872 0.378867 5 C 1.013916 -0.463621 -0.001557 -0.450237 2.703168 -0.669550 6 C -1.234390 -0.886634 -0.029693 0.448591 -2.002392 1.009921 7 C 8.990162 1.486439 -0.048682 0.348850 -2.262075 -0.183594 8 C 1.486439 7.288197 0.414184 0.168333 -1.213131 -0.088891 9 H -0.048682 0.414184 0.512182 0.012292 0.016606 -0.004094 10 C 0.348850 0.168333 0.012292 9.988047 -6.077413 -0.008023 11 C -2.262075 -1.213131 0.016606 -6.077413 19.108744 -1.779919 12 C -0.183594 -0.088891 -0.004094 -0.008023 -1.779919 9.329577 13 C 0.120457 0.049886 -0.000073 0.609934 -0.621220 -3.068422 14 C -0.202783 -0.067740 -0.000087 -0.132264 -0.337642 1.296170 15 C 0.003562 0.002810 -0.000010 0.119439 -0.288122 -0.318441 16 C -0.010452 -0.001986 0.000004 -0.025799 0.035933 0.012412 17 C 0.027523 0.022484 0.000044 0.051446 0.007393 -0.050187 18 C 0.161661 0.083636 0.000222 0.219419 0.350608 -0.348552 19 H -0.005025 0.002027 -0.000004 0.002529 0.011525 -0.019108 20 H 0.000032 0.000001 0.000000 -0.000905 0.000601 0.004990 21 H -0.000003 -0.000002 0.000000 -0.000154 -0.000182 0.005214 22 H 0.000017 0.000003 0.000000 -0.000003 0.000842 0.000696 23 H 0.001671 0.000148 0.000000 -0.003400 0.002612 0.044292 24 O 0.096419 0.020471 0.000059 0.067848 -0.122233 0.340001 25 H 0.067757 0.019569 -0.000092 0.145140 0.092765 -0.050476 26 H -0.043055 0.052543 0.004569 0.385694 -0.041233 0.018794 27 H 0.023166 0.012333 -0.000298 0.011971 0.005887 -0.002590 28 H 0.023495 -0.007520 0.000068 0.003649 -0.002147 0.000682 29 O -0.040525 0.009870 -0.000046 0.002546 -0.003867 0.001241 30 H -0.009373 -0.002234 -0.000041 -0.002448 -0.000464 0.000073 31 H 0.017827 0.016147 0.000051 0.003976 0.001449 -0.000306 13 14 15 16 17 18 1 C -0.000645 0.000373 0.000015 0.000001 -0.000048 -0.000273 2 O 0.000036 0.000024 0.000001 0.000000 -0.000003 -0.000042 3 C -0.031786 0.007370 0.000735 -0.000035 0.003225 0.002216 4 C -0.062437 0.031203 0.004609 0.000024 -0.001168 -0.003405 5 C -0.033404 0.016312 -0.014010 0.002532 -0.006569 -0.025687 6 C -0.267592 0.218744 0.008250 0.004951 -0.042296 -0.139591 7 C 0.120457 -0.202783 0.003562 -0.010452 0.027523 0.161661 8 C 0.049886 -0.067740 0.002810 -0.001986 0.022484 0.083636 9 H -0.000073 -0.000087 -0.000010 0.000004 0.000044 0.000222 10 C 0.609934 -0.132264 0.119439 -0.025799 0.051446 0.219419 11 C -0.621220 -0.337642 -0.288122 0.035933 0.007393 0.350608 12 C -3.068422 1.296170 -0.318441 0.012412 -0.050187 -0.348552 13 C 10.178786 -1.668352 0.282250 -0.509563 -0.147752 0.298120 14 C -1.668352 9.538291 -0.555763 0.233067 -1.023921 -2.190695 15 C 0.282250 -0.555763 6.067169 0.519061 0.272900 -0.093655 16 C -0.509563 0.233067 0.519061 5.026803 0.444469 -0.002183 17 C -0.147752 -1.023921 0.272900 0.444469 6.688498 -0.011785 18 C 0.298120 -2.190695 -0.093655 -0.002183 -0.011785 8.196681 19 H 0.005245 -0.013320 0.004110 0.001297 -0.057706 0.411428 20 H 0.013686 0.000556 0.003836 -0.020748 0.366238 -0.024189 21 H -0.000229 0.016921 -0.038119 0.388379 -0.033429 0.005099 22 H 0.026611 -0.037032 0.382726 -0.034672 0.009732 -0.005112 23 H -0.056949 0.419415 -0.063437 0.009626 -0.003076 0.000065 24 O -0.038591 0.039822 0.002947 -0.000661 -0.022516 -0.106530 25 H 0.083990 -0.013654 0.004145 -0.001593 0.007540 0.001211 26 H -0.011206 0.000549 -0.000062 0.000014 -0.000499 0.001517 27 H 0.011802 0.003281 -0.000336 0.000133 -0.000600 -0.002987 28 H 0.000307 -0.000148 -0.000017 0.000000 0.000004 0.000071 29 O -0.000151 0.000070 0.000002 0.000000 -0.000007 -0.000070 30 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000019 -0.000004 0.000000 0.000000 0.000000 0.000003 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000016 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000485 0.000003 0.000000 0.000000 0.000038 -0.009072 4 C 0.000050 -0.000001 0.000000 0.000000 -0.000089 0.004792 5 C -0.000453 0.000001 0.000001 -0.000004 -0.000211 -0.034761 6 C -0.003298 -0.000032 0.000009 -0.000019 -0.001114 -0.062135 7 C -0.005025 0.000032 -0.000003 0.000017 0.001671 0.096419 8 C 0.002027 0.000001 -0.000002 0.000003 0.000148 0.020471 9 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000059 10 C 0.002529 -0.000905 -0.000154 -0.000003 -0.003400 0.067848 11 C 0.011525 0.000601 -0.000182 0.000842 0.002612 -0.122233 12 C -0.019108 0.004990 0.005214 0.000696 0.044292 0.340001 13 C 0.005245 0.013686 -0.000229 0.026611 -0.056949 -0.038591 14 C -0.013320 0.000556 0.016921 -0.037032 0.419415 0.039822 15 C 0.004110 0.003836 -0.038119 0.382726 -0.063437 0.002947 16 C 0.001297 -0.020748 0.388379 -0.034672 0.009626 -0.000661 17 C -0.057706 0.366238 -0.033429 0.009732 -0.003076 -0.022516 18 C 0.411428 -0.024189 0.005099 -0.005112 0.000065 -0.106530 19 H 0.523121 -0.004017 -0.000311 0.000084 -0.000286 0.000342 20 H -0.004017 0.537534 -0.004699 -0.000257 0.000064 0.000021 21 H -0.000311 -0.004699 0.538072 -0.004724 -0.000243 0.000001 22 H 0.000084 -0.000257 -0.004724 0.536604 -0.004258 0.000181 23 H -0.000286 0.000064 -0.000243 -0.004258 0.494704 0.002994 24 O 0.000342 0.000021 0.000001 0.000181 0.002994 8.207709 25 H -0.002097 0.000008 0.000001 -0.000002 0.000029 0.004338 26 H 0.000122 0.000000 0.000000 0.000000 0.000000 -0.000549 27 H 0.000007 0.000000 0.000000 0.000000 0.000016 0.001908 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000008 0.000032 0.000346 0.001620 0.225111 0.442835 2 O 0.000000 -0.000026 0.000176 0.000163 0.002282 -0.047217 3 C 0.000716 0.015037 -0.003961 -0.015628 0.220183 0.019018 4 C 0.001835 0.006415 -0.008050 -0.011390 0.426932 0.015964 5 C -0.006488 -0.008623 -0.060523 0.370584 -0.761394 -0.037958 6 C -0.016448 -0.047802 0.342745 -0.012619 0.008383 0.015962 7 C 0.067757 -0.043055 0.023166 0.023495 -0.040525 -0.009373 8 C 0.019569 0.052543 0.012333 -0.007520 0.009870 -0.002234 9 H -0.000092 0.004569 -0.000298 0.000068 -0.000046 -0.000041 10 C 0.145140 0.385694 0.011971 0.003649 0.002546 -0.002448 11 C 0.092765 -0.041233 0.005887 -0.002147 -0.003867 -0.000464 12 C -0.050476 0.018794 -0.002590 0.000682 0.001241 0.000073 13 C 0.083990 -0.011206 0.011802 0.000307 -0.000151 -0.000003 14 C -0.013654 0.000549 0.003281 -0.000148 0.000070 0.000000 15 C 0.004145 -0.000062 -0.000336 -0.000017 0.000002 0.000000 16 C -0.001593 0.000014 0.000133 0.000000 0.000000 0.000000 17 C 0.007540 -0.000499 -0.000600 0.000004 -0.000007 0.000000 18 C 0.001211 0.001517 -0.002987 0.000071 -0.000070 0.000000 19 H -0.002097 0.000122 0.000007 0.000000 0.000000 0.000000 20 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000029 0.000000 0.000016 0.000000 0.000000 0.000000 24 O 0.004338 -0.000549 0.001908 0.000021 0.000012 0.000000 25 H 0.540723 -0.011544 -0.000224 -0.000001 0.000000 0.000000 26 H -0.011544 0.552224 0.000021 0.000018 -0.000016 0.000000 27 H -0.000224 0.000021 0.472174 -0.002591 -0.000331 -0.000001 28 H -0.000001 0.000018 -0.002591 0.513682 -0.000066 -0.000006 29 O 0.000000 -0.000016 -0.000331 -0.000066 8.372620 -0.045226 30 H 0.000000 0.000000 -0.000001 -0.000006 -0.045226 0.545697 31 H 0.000000 -0.000001 0.000001 -0.000038 -0.066592 -0.051338 31 1 C 0.419249 2 O -0.065028 3 C -0.011142 4 C -0.026402 5 C 0.076340 6 C -0.028985 7 C 0.017827 8 C 0.016147 9 H 0.000051 10 C 0.003976 11 C 0.001449 12 C -0.000306 13 C 0.000019 14 C -0.000004 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000003 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 O 0.000000 25 H 0.000000 26 H -0.000001 27 H 0.000001 28 H -0.000038 29 O -0.066592 30 H -0.051338 31 H 0.564860 Mulliken charges: 1 1 C 0.096867 2 O -0.359015 3 C 0.160550 4 C 0.342199 5 C -0.481196 6 C -0.559750 7 C 0.831266 8 C -0.269039 9 H 0.138588 10 C -0.307295 11 C -0.064091 12 C 0.025132 13 C 0.837247 14 C 0.421237 15 C -0.306594 16 C -0.071012 17 C -0.499932 18 C -0.777202 19 H 0.143253 20 H 0.127278 21 H 0.128399 22 H 0.128585 23 H 0.157388 24 O -0.392821 25 H 0.132842 26 H 0.127067 27 H 0.196524 28 H 0.137808 29 O -0.350960 30 H 0.156762 31 H 0.149914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.403543 2 O -0.359015 3 C 0.160550 4 C 0.342199 5 C -0.343387 6 C -0.363226 7 C 0.831266 8 C -0.130451 10 C -0.180228 11 C 0.068751 12 C 0.025132 13 C 0.837247 14 C 0.578625 15 C -0.178009 16 C 0.057387 17 C -0.372654 18 C -0.633949 24 O -0.392821 29 O -0.350960 APT charges: 1 1 C 0.879795 2 O -0.833318 3 C 0.381057 4 C 0.587123 5 C -0.124139 6 C -0.074916 7 C -0.213567 8 C 0.025800 9 H 0.076205 10 C 0.473570 11 C -0.571189 12 C 1.117113 13 C -0.271065 14 C -0.025192 15 C -0.075895 16 C -0.015678 17 C -0.086757 18 C -0.028569 19 H 0.064687 20 H 0.039713 21 H 0.044178 22 H 0.039955 23 H 0.091213 24 O -0.732682 25 H 0.031248 26 H 0.011535 27 H 0.143798 28 H 0.072082 29 O -0.966197 30 H -0.014627 31 H -0.045282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.819886 2 O -0.833318 3 C 0.381057 4 C 0.587123 5 C -0.052057 6 C 0.068882 7 C -0.213567 8 C 0.102005 10 C 0.485105 11 C -0.539941 12 C 1.117113 13 C -0.271065 14 C 0.066021 15 C -0.035940 16 C 0.028501 17 C -0.047044 18 C 0.036118 24 O -0.732682 29 O -0.966197 Electronic spatial extent (au): = 7619.5246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2930 Y= -2.2071 Z= 1.1396 Tot= 2.5012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4178 YY= -105.3538 ZZ= -111.3864 XY= -1.4386 XZ= -1.4163 YZ= 1.3220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9682 YY= -3.9678 ZZ= -10.0004 XY= -1.4386 XZ= -1.4163 YZ= 1.3220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2932 YYY= 0.5638 ZZZ= 9.0662 XYY= 11.2381 XXY= -0.4371 XXZ= 66.2587 XZZ= -24.5465 YZZ= -5.4449 YYZ= -1.8848 XYZ= -1.5398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7748.9851 YYYY= -811.9625 ZZZZ= -503.3214 XXXY= 111.0161 XXXZ= -1.5662 YYYX= -11.3630 YYYZ= 3.7159 ZZZX= -75.8173 ZZZY= -3.3525 XXYY= -1632.5397 XXZZ= -1549.6118 YYZZ= -227.4405 XXYZ= -49.7527 YYXZ= 21.7914 ZZXY= 1.4000 N-N= 1.254380869754D+03 E-N=-4.472690616579D+03 KE= 8.394215211316D+02 Exact polarizability: 310.641 -1.134 179.904 -3.680 -0.154 125.975 Approx polarizability: 317.116 -2.293 266.045 -6.379 -1.424 172.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8315 0.0005 0.0007 0.0008 3.5176 10.2653 Low frequencies --- 17.6221 35.4955 51.4645 Diagonal vibrational polarizability: 71.7435056 8.2540558 100.0538430 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.0696 35.2209 51.2813 Red. masses -- 6.3944 5.4307 4.4954 Frc consts -- 0.0007 0.0040 0.0070 IR Inten -- 0.4943 1.0995 0.6006 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.16 0.04 0.04 0.06 -0.04 0.07 -0.04 2 8 0.11 -0.02 0.13 0.08 -0.01 0.18 -0.06 0.06 -0.05 3 6 0.08 -0.01 0.05 0.03 0.00 0.06 -0.03 0.02 0.00 4 6 0.08 -0.01 0.03 -0.03 0.02 -0.11 0.02 0.02 0.03 5 6 0.04 0.00 -0.06 -0.08 0.03 -0.24 0.05 -0.01 0.07 6 6 0.02 0.01 -0.12 -0.06 0.02 -0.20 0.04 -0.04 0.08 7 6 0.03 0.00 -0.10 -0.01 0.01 -0.04 0.00 -0.04 0.05 8 6 0.06 0.00 -0.02 0.04 -0.01 0.09 -0.04 -0.01 0.01 9 1 0.06 -0.01 0.00 0.09 -0.02 0.21 -0.07 -0.01 -0.01 10 6 0.01 0.01 -0.16 0.00 0.01 -0.03 -0.02 -0.08 0.06 11 6 0.00 0.03 -0.18 0.00 0.02 0.00 -0.01 -0.10 0.02 12 6 -0.01 0.02 -0.15 -0.03 0.00 0.10 0.02 -0.08 -0.06 13 6 -0.06 0.01 -0.03 -0.01 -0.01 0.04 0.02 -0.03 -0.04 14 6 -0.07 0.00 0.07 -0.05 0.01 0.14 -0.10 0.04 0.13 15 6 -0.13 -0.01 0.19 -0.03 0.01 0.09 -0.12 0.12 0.19 16 6 -0.17 -0.02 0.20 0.04 -0.03 -0.06 0.00 0.10 0.04 17 6 -0.17 -0.02 0.09 0.09 -0.05 -0.16 0.13 0.02 -0.15 18 6 -0.11 0.00 -0.02 0.06 -0.05 -0.11 0.13 -0.05 -0.18 19 1 -0.11 0.00 -0.11 0.10 -0.07 -0.18 0.23 -0.11 -0.30 20 1 -0.20 -0.03 0.09 0.14 -0.08 -0.28 0.22 0.00 -0.26 21 1 -0.22 -0.04 0.28 0.06 -0.03 -0.10 -0.01 0.15 0.08 22 1 -0.13 -0.02 0.27 -0.07 0.03 0.17 -0.22 0.18 0.33 23 1 -0.04 0.01 0.06 -0.11 0.03 0.26 -0.19 0.05 0.23 24 8 0.01 0.03 -0.21 -0.07 -0.01 0.23 0.02 -0.08 -0.13 25 1 0.01 0.05 -0.20 0.01 0.05 -0.02 -0.04 -0.13 0.03 26 1 0.00 0.02 -0.18 0.01 0.02 -0.06 -0.04 -0.09 0.11 27 1 -0.01 0.01 -0.19 -0.09 0.02 -0.29 0.06 -0.06 0.10 28 1 0.04 0.00 -0.07 -0.12 0.04 -0.37 0.09 -0.01 0.09 29 8 0.10 -0.01 0.10 -0.02 0.02 -0.10 0.02 0.06 0.00 30 1 0.12 -0.03 0.22 0.03 -0.05 0.08 -0.03 0.12 -0.07 31 1 0.20 0.01 0.15 0.06 0.17 0.07 -0.07 0.04 -0.04 4 5 6 A A A Frequencies -- 78.4580 128.0501 134.3877 Red. masses -- 5.6594 3.8647 5.4808 Frc consts -- 0.0205 0.0373 0.0583 IR Inten -- 0.2112 8.5036 2.0751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.15 0.10 -0.07 0.20 -0.07 -0.09 -0.02 2 8 0.03 -0.06 0.08 -0.05 -0.02 -0.05 0.06 -0.05 0.06 3 6 0.03 -0.03 0.12 -0.06 0.01 -0.07 0.00 0.04 0.03 4 6 -0.05 -0.02 -0.01 -0.09 0.01 -0.06 -0.09 0.03 0.02 5 6 -0.05 0.00 0.01 -0.11 0.03 -0.06 -0.13 0.08 0.01 6 6 0.00 0.01 0.11 -0.07 0.05 -0.02 -0.08 0.15 0.01 7 6 0.05 0.01 0.18 -0.04 0.05 -0.01 -0.02 0.16 -0.02 8 6 0.08 -0.02 0.22 -0.04 0.03 -0.06 0.02 0.11 0.00 9 1 0.13 -0.02 0.29 -0.02 0.04 -0.05 0.07 0.11 -0.01 10 6 0.04 0.04 0.11 -0.01 0.03 0.09 -0.05 0.11 -0.06 11 6 0.02 0.10 -0.04 0.00 -0.01 0.13 -0.01 -0.06 -0.06 12 6 0.05 0.11 -0.09 0.05 0.03 0.00 0.07 -0.12 -0.07 13 6 0.02 0.05 -0.06 0.04 0.02 0.05 0.12 -0.11 -0.16 14 6 0.07 0.01 0.02 0.05 0.00 0.07 0.08 -0.07 -0.15 15 6 0.04 -0.08 0.06 0.06 -0.03 0.05 0.01 0.02 0.02 16 6 -0.03 -0.12 0.01 0.06 -0.06 -0.02 0.00 0.08 0.19 17 6 -0.08 -0.08 -0.07 0.05 -0.04 -0.03 0.07 0.03 0.12 18 6 -0.05 0.01 -0.10 0.03 0.00 0.01 0.14 -0.07 -0.07 19 1 -0.09 0.05 -0.16 0.02 0.01 0.01 0.19 -0.11 -0.10 20 1 -0.14 -0.11 -0.11 0.04 -0.06 -0.08 0.07 0.06 0.22 21 1 -0.05 -0.19 0.04 0.08 -0.08 -0.05 -0.07 0.16 0.37 22 1 0.08 -0.12 0.13 0.07 -0.04 0.07 -0.04 0.06 0.05 23 1 0.13 0.04 0.05 0.07 0.02 0.10 0.07 -0.11 -0.23 24 8 0.09 0.12 -0.15 0.10 0.04 -0.19 0.03 -0.13 0.06 25 1 0.01 0.13 -0.11 -0.03 -0.07 0.21 -0.10 -0.14 -0.06 26 1 0.04 0.03 0.14 0.00 0.00 0.16 -0.14 0.14 -0.07 27 1 -0.01 0.03 0.10 -0.06 0.06 0.02 -0.11 0.19 0.03 28 1 -0.11 0.00 -0.08 -0.13 0.03 -0.05 -0.18 0.08 0.01 29 8 -0.11 -0.03 -0.17 -0.09 -0.04 -0.02 -0.11 -0.05 0.02 30 1 -0.06 -0.09 -0.34 -0.01 -0.14 0.55 -0.04 -0.16 -0.11 31 1 -0.32 0.09 -0.13 0.50 -0.06 0.17 -0.16 -0.07 -0.01 7 8 9 A A A Frequencies -- 150.0192 174.9974 216.7438 Red. masses -- 3.7931 5.1071 5.5133 Frc consts -- 0.0503 0.0921 0.1526 IR Inten -- 2.5395 5.5835 0.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.13 0.13 -0.05 0.04 -0.05 0.11 0.05 2 8 -0.09 0.04 -0.09 0.08 -0.01 -0.07 -0.04 -0.01 0.22 3 6 -0.03 -0.02 -0.02 0.09 0.03 0.03 -0.07 -0.05 0.03 4 6 0.00 -0.01 -0.05 0.01 0.04 -0.01 -0.04 -0.04 -0.03 5 6 0.04 -0.04 0.01 0.03 0.06 0.11 0.03 -0.08 0.11 6 6 0.04 -0.08 0.07 0.07 0.09 0.15 0.01 -0.10 0.10 7 6 0.01 -0.08 0.08 0.09 0.10 0.09 -0.09 -0.08 -0.09 8 6 -0.02 -0.06 0.04 0.12 0.07 0.08 -0.12 -0.07 -0.11 9 1 -0.04 -0.06 0.05 0.14 0.08 0.05 -0.16 -0.06 -0.17 10 6 0.01 -0.04 0.05 0.00 0.05 -0.06 -0.05 0.05 -0.23 11 6 0.00 0.05 -0.06 0.01 -0.06 -0.09 -0.05 0.09 -0.12 12 6 0.01 0.04 -0.03 -0.05 -0.09 0.01 0.03 0.01 0.01 13 6 0.05 0.01 -0.15 -0.10 -0.06 0.10 0.02 -0.04 0.07 14 6 0.06 0.00 -0.11 -0.14 -0.02 0.05 0.01 -0.03 0.05 15 6 0.00 0.00 0.02 -0.09 0.02 -0.07 0.04 0.02 0.00 16 6 -0.07 0.02 0.11 -0.02 0.03 -0.11 0.09 0.04 0.00 17 6 -0.05 0.01 0.02 0.00 0.01 0.00 0.10 0.03 0.05 18 6 0.01 0.01 -0.12 -0.06 -0.04 0.10 0.07 -0.02 0.09 19 1 0.01 0.01 -0.17 -0.04 -0.06 0.14 0.09 -0.05 0.10 20 1 -0.10 0.02 0.07 0.06 0.02 -0.01 0.14 0.04 0.06 21 1 -0.13 0.03 0.25 0.04 0.05 -0.22 0.12 0.06 -0.05 22 1 -0.01 0.00 0.07 -0.11 0.04 -0.14 0.02 0.05 -0.05 23 1 0.09 0.00 -0.14 -0.21 -0.04 0.05 -0.02 -0.04 0.04 24 8 -0.03 0.04 0.17 -0.07 -0.11 -0.03 0.15 0.06 -0.03 25 1 0.01 0.10 -0.14 -0.01 -0.05 -0.15 -0.03 0.16 -0.24 26 1 0.04 -0.05 0.05 -0.12 0.11 -0.13 0.00 0.13 -0.44 27 1 0.06 -0.10 0.10 0.05 0.12 0.18 0.06 -0.13 0.20 28 1 0.06 -0.04 -0.01 0.00 0.06 0.11 0.08 -0.08 0.19 29 8 -0.02 0.02 -0.12 -0.09 -0.03 -0.22 -0.07 0.04 -0.17 30 1 0.00 0.02 0.50 0.05 -0.18 0.31 -0.06 0.04 0.07 31 1 0.52 0.09 0.11 0.45 0.05 0.03 -0.03 0.29 0.07 10 11 12 A A A Frequencies -- 247.9228 297.1778 322.4811 Red. masses -- 5.1810 6.2288 6.6578 Frc consts -- 0.1876 0.3241 0.4079 IR Inten -- 1.3306 11.9553 0.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.03 0.04 0.02 0.04 0.00 -0.05 2 8 0.16 -0.06 0.22 -0.07 0.04 -0.02 -0.02 0.01 -0.12 3 6 0.02 0.01 -0.09 0.00 -0.01 0.09 0.11 -0.05 0.24 4 6 0.01 0.01 -0.08 -0.01 -0.01 0.09 0.14 -0.04 0.25 5 6 0.06 0.01 0.09 -0.01 -0.02 0.08 0.08 -0.01 0.14 6 6 0.07 0.03 0.11 -0.05 -0.02 -0.03 -0.05 0.02 -0.18 7 6 -0.01 0.04 -0.10 0.00 -0.01 -0.05 -0.10 0.02 -0.17 8 6 -0.04 0.04 -0.25 0.00 0.00 0.04 0.03 -0.03 0.08 9 1 -0.06 0.05 -0.32 -0.03 0.00 0.02 0.03 -0.02 -0.01 10 6 0.00 -0.04 0.10 0.01 0.00 -0.16 -0.10 0.03 -0.10 11 6 0.01 -0.08 0.21 0.06 -0.13 -0.05 -0.11 0.00 0.28 12 6 -0.03 0.01 0.04 0.00 -0.06 -0.04 -0.06 0.04 0.13 13 6 0.00 0.06 -0.07 0.08 0.19 -0.01 -0.01 -0.02 -0.01 14 6 0.02 0.04 -0.05 0.19 0.13 0.09 0.01 -0.03 -0.09 15 6 -0.01 -0.01 0.01 0.19 -0.04 0.09 -0.02 0.00 -0.01 16 6 -0.08 -0.03 0.02 0.11 -0.10 0.02 -0.05 0.02 0.07 17 6 -0.08 -0.02 -0.06 -0.02 0.01 0.01 0.01 -0.02 -0.05 18 6 -0.05 0.04 -0.10 0.01 0.18 0.00 0.02 -0.03 -0.07 19 1 -0.08 0.07 -0.11 -0.07 0.25 -0.02 0.05 -0.05 -0.08 20 1 -0.13 -0.03 -0.07 -0.15 -0.04 -0.03 0.03 -0.02 -0.07 21 1 -0.11 -0.06 0.08 0.10 -0.21 -0.01 -0.09 0.05 0.19 22 1 0.01 -0.04 0.07 0.26 -0.11 0.14 -0.03 0.00 0.00 23 1 0.06 0.06 -0.04 0.32 0.20 0.15 0.03 -0.05 -0.14 24 8 -0.10 -0.02 0.02 -0.29 -0.18 -0.06 0.07 0.08 -0.04 25 1 0.01 -0.16 0.39 0.02 -0.13 -0.11 -0.06 -0.03 0.42 26 1 0.02 -0.10 0.24 -0.05 0.07 -0.29 -0.03 0.04 -0.17 27 1 0.13 0.02 0.28 -0.10 0.01 -0.10 -0.10 0.01 -0.37 28 1 0.10 0.00 0.23 0.00 -0.02 0.06 0.03 -0.01 0.09 29 8 0.00 -0.01 -0.12 -0.06 0.03 -0.05 -0.02 -0.02 -0.17 30 1 0.07 -0.09 -0.12 -0.06 0.03 0.09 0.00 -0.02 0.08 31 1 -0.08 0.16 0.01 0.05 0.06 0.01 0.20 0.03 -0.06 13 14 15 A A A Frequencies -- 393.0918 413.9113 418.1821 Red. masses -- 3.8771 2.9440 5.2278 Frc consts -- 0.3530 0.2972 0.5386 IR Inten -- 5.0250 0.4391 7.5055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 -0.17 -0.02 2 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.19 0.03 -0.03 3 6 0.03 0.02 0.11 0.00 -0.02 -0.01 0.02 0.23 -0.06 4 6 0.03 0.02 0.18 0.01 -0.01 -0.02 -0.10 0.22 -0.02 5 6 0.01 0.00 0.06 0.00 0.00 0.00 0.10 0.05 0.06 6 6 -0.04 0.01 -0.11 0.00 0.01 0.01 0.00 -0.14 -0.04 7 6 -0.01 0.00 -0.10 -0.01 0.01 0.01 -0.02 -0.15 -0.05 8 6 -0.05 0.04 -0.11 0.01 -0.01 0.01 -0.05 0.03 0.09 9 1 -0.14 0.06 -0.24 0.03 -0.01 0.01 -0.24 -0.01 0.35 10 6 0.05 -0.09 0.16 -0.02 0.02 0.00 -0.02 -0.17 -0.06 11 6 0.05 0.01 -0.15 -0.02 0.01 0.03 -0.05 0.00 -0.03 12 6 0.06 0.02 -0.17 -0.02 0.01 0.01 -0.07 0.04 0.03 13 6 0.03 -0.03 -0.09 -0.01 0.00 0.01 -0.03 0.01 0.04 14 6 -0.05 0.00 0.10 -0.07 0.04 0.18 0.02 -0.02 0.01 15 6 -0.02 0.01 0.02 0.08 -0.05 -0.19 0.04 -0.02 -0.02 16 6 0.05 -0.02 -0.10 0.00 0.00 0.02 0.03 0.00 0.06 17 6 -0.03 0.02 0.08 -0.07 0.04 0.17 0.04 0.01 0.00 18 6 -0.01 0.00 0.04 0.09 -0.04 -0.20 0.04 0.01 -0.03 19 1 -0.02 0.00 0.10 0.20 -0.11 -0.44 0.08 -0.03 -0.07 20 1 -0.06 0.05 0.18 -0.16 0.08 0.37 0.02 0.00 -0.02 21 1 0.10 -0.04 -0.23 -0.01 0.01 0.04 0.01 0.01 0.11 22 1 -0.04 0.02 0.04 0.17 -0.10 -0.42 0.05 -0.02 -0.08 23 1 -0.11 0.02 0.21 -0.16 0.08 0.39 0.06 -0.01 -0.01 24 8 0.04 0.02 0.09 -0.02 0.00 -0.02 -0.01 0.06 -0.01 25 1 0.03 -0.11 0.06 -0.03 0.01 0.01 0.04 0.09 -0.05 26 1 0.11 -0.28 0.59 -0.02 0.03 -0.02 0.04 -0.18 -0.07 27 1 -0.06 0.03 -0.15 0.00 0.01 0.00 0.03 -0.19 -0.07 28 1 0.02 0.01 -0.01 -0.02 0.00 0.01 0.42 0.07 0.12 29 8 -0.09 -0.01 -0.07 0.03 0.00 0.00 -0.19 0.00 0.06 30 1 -0.04 -0.07 0.04 0.01 0.02 -0.01 0.02 -0.32 -0.04 31 1 0.04 0.02 0.00 0.00 0.01 0.00 0.00 -0.19 -0.02 16 17 18 A A A Frequencies -- 431.0935 432.5426 452.5601 Red. masses -- 5.0621 3.2162 4.7966 Frc consts -- 0.5543 0.3545 0.5788 IR Inten -- 2.1473 7.4153 16.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.02 0.04 0.00 -0.09 0.05 0.06 2 8 -0.04 0.01 0.01 -0.02 -0.03 0.03 -0.09 0.02 0.04 3 6 -0.05 0.02 -0.07 -0.06 -0.04 -0.15 -0.05 -0.01 -0.01 4 6 -0.07 0.02 -0.08 -0.01 -0.05 -0.13 -0.07 -0.02 0.05 5 6 0.03 -0.03 0.09 0.06 -0.02 0.19 -0.01 -0.07 0.08 6 6 -0.01 -0.01 -0.06 -0.04 0.06 -0.11 -0.02 0.01 -0.08 7 6 0.02 0.00 -0.09 -0.05 0.06 -0.08 0.12 0.01 -0.08 8 6 0.05 0.00 0.13 0.07 -0.02 0.13 0.04 0.06 -0.03 9 1 0.13 -0.03 0.38 0.27 -0.06 0.45 0.06 0.05 0.01 10 6 0.06 0.01 -0.12 -0.04 0.01 0.06 0.24 -0.01 0.02 11 6 0.09 -0.11 0.12 -0.04 0.04 -0.04 0.24 0.01 -0.05 12 6 0.15 -0.09 0.04 -0.04 0.04 -0.08 0.05 0.03 0.06 13 6 0.11 0.03 -0.10 -0.02 -0.03 -0.03 -0.07 0.01 0.20 14 6 -0.04 0.13 0.03 0.00 -0.06 0.01 -0.02 -0.02 -0.06 15 6 -0.06 0.07 0.00 0.01 -0.02 0.03 -0.01 -0.01 -0.12 16 6 -0.11 -0.01 -0.16 0.07 -0.01 0.01 -0.12 0.04 0.12 17 6 -0.16 0.01 0.02 0.05 0.01 0.02 0.02 -0.05 -0.09 18 6 -0.10 0.03 -0.03 0.03 -0.01 0.04 0.01 -0.07 -0.05 19 1 -0.21 0.13 -0.01 0.06 -0.04 0.10 0.08 -0.11 -0.20 20 1 -0.19 0.04 0.13 0.05 0.00 0.03 0.13 -0.07 -0.22 21 1 -0.08 -0.07 -0.25 0.08 0.01 -0.01 -0.17 0.10 0.26 22 1 -0.02 0.02 0.12 -0.04 0.01 0.04 0.06 -0.05 -0.28 23 1 -0.14 0.13 0.15 0.02 -0.05 0.01 -0.01 -0.08 -0.23 24 8 0.23 -0.07 0.09 -0.08 0.03 -0.01 -0.04 0.00 -0.04 25 1 0.06 -0.13 0.11 -0.05 -0.05 0.12 0.30 0.03 0.01 26 1 0.04 0.08 -0.27 0.00 -0.09 0.30 0.27 -0.07 0.12 27 1 -0.01 0.00 -0.04 -0.06 0.07 -0.16 -0.10 0.11 -0.10 28 1 0.13 -0.04 0.30 0.11 -0.05 0.57 0.02 -0.08 0.16 29 8 -0.05 0.01 0.03 0.07 0.00 -0.02 -0.10 0.03 0.00 30 1 -0.04 -0.01 0.03 0.02 0.08 -0.01 -0.10 0.03 0.09 31 1 -0.04 -0.01 0.03 0.00 0.05 0.00 -0.06 0.06 0.06 19 20 21 A A A Frequencies -- 525.5290 563.4681 602.5306 Red. masses -- 4.5958 6.6041 3.5731 Frc consts -- 0.7478 1.2354 0.7643 IR Inten -- 6.0303 0.7048 13.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.10 -0.02 0.06 -0.04 -0.02 0.03 2 8 0.03 -0.04 0.01 -0.15 -0.05 0.01 -0.03 -0.06 0.06 3 6 -0.02 -0.01 -0.03 -0.06 -0.03 0.08 -0.11 0.03 -0.12 4 6 0.06 -0.01 0.01 -0.03 -0.05 -0.05 0.06 0.00 0.09 5 6 0.02 0.05 0.05 0.08 -0.11 -0.11 0.14 -0.04 0.03 6 6 -0.03 0.05 -0.07 0.28 0.12 0.04 0.09 0.03 -0.19 7 6 -0.08 0.03 0.05 0.14 0.12 -0.10 0.09 0.01 0.22 8 6 -0.05 -0.01 -0.01 0.09 0.23 0.05 -0.05 0.09 -0.06 9 1 -0.01 -0.01 -0.01 0.21 0.25 -0.02 -0.05 0.11 -0.16 10 6 -0.13 -0.05 0.12 -0.08 -0.25 -0.11 -0.01 0.01 0.05 11 6 -0.11 -0.06 -0.18 -0.11 -0.13 -0.03 -0.04 0.04 0.03 12 6 0.04 -0.12 0.01 -0.14 0.02 -0.02 -0.02 -0.01 0.10 13 6 -0.04 0.11 0.20 -0.08 0.03 -0.02 0.04 -0.02 -0.04 14 6 0.05 0.11 0.01 0.01 -0.03 0.02 0.01 0.00 -0.02 15 6 0.08 0.02 -0.07 0.03 -0.04 0.01 -0.01 0.02 0.03 16 6 -0.09 0.02 0.10 0.08 -0.01 0.05 0.01 -0.01 -0.05 17 6 -0.02 0.00 -0.12 0.02 0.06 -0.02 -0.01 0.00 0.04 18 6 -0.04 0.09 -0.01 0.01 0.08 -0.02 0.01 -0.02 -0.01 19 1 -0.05 0.11 -0.22 0.06 0.04 0.01 -0.03 0.01 0.02 20 1 0.04 -0.06 -0.34 -0.06 0.02 -0.06 -0.03 0.03 0.13 21 1 -0.13 -0.03 0.17 0.07 -0.04 0.07 0.01 0.00 -0.06 22 1 0.23 -0.08 -0.24 0.01 -0.01 -0.03 -0.04 0.03 0.14 23 1 0.16 0.09 -0.16 0.11 0.02 0.04 -0.03 0.01 0.04 24 8 0.18 -0.09 0.06 0.09 0.11 0.06 -0.02 -0.02 -0.05 25 1 -0.23 -0.09 -0.31 0.04 -0.11 0.16 -0.03 0.27 -0.40 26 1 -0.21 -0.08 0.23 -0.18 -0.30 0.07 -0.08 0.19 -0.33 27 1 0.00 -0.01 -0.13 0.23 0.25 0.16 -0.02 0.03 -0.52 28 1 -0.02 0.04 0.12 -0.02 -0.11 -0.12 0.11 -0.03 -0.07 29 8 0.05 -0.03 -0.04 -0.04 -0.04 0.03 -0.05 -0.04 -0.04 30 1 0.04 0.01 -0.03 -0.12 0.03 0.10 -0.05 -0.02 0.03 31 1 0.03 0.00 -0.02 -0.07 -0.03 0.06 -0.03 -0.01 0.03 22 23 24 A A A Frequencies -- 630.6325 647.4116 698.6822 Red. masses -- 6.3836 5.3490 4.1164 Frc consts -- 1.4958 1.3209 1.1839 IR Inten -- 0.5146 6.6701 26.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.06 -0.11 0.03 0.02 0.02 -0.02 2 8 0.01 0.00 0.00 -0.09 -0.05 -0.01 0.01 0.00 -0.03 3 6 0.00 0.00 -0.01 -0.06 0.02 0.14 0.05 -0.02 0.09 4 6 0.00 0.00 0.00 0.04 0.06 -0.09 -0.04 -0.02 -0.06 5 6 -0.01 0.00 0.01 0.21 0.00 -0.12 -0.05 -0.02 0.01 6 6 -0.02 0.00 0.00 0.23 -0.03 0.00 -0.02 0.03 0.02 7 6 0.01 0.00 0.01 -0.13 0.02 -0.13 -0.02 0.02 -0.13 8 6 0.01 0.00 -0.01 -0.10 0.04 0.08 0.03 0.05 -0.01 9 1 0.01 0.00 -0.01 -0.09 0.03 0.16 0.08 0.04 0.05 10 6 0.01 -0.01 0.00 -0.03 0.22 0.06 -0.01 -0.16 0.09 11 6 0.01 -0.02 0.02 0.00 0.15 0.01 -0.07 0.08 -0.08 12 6 0.01 0.00 0.00 0.12 -0.01 -0.06 -0.04 0.00 0.19 13 6 -0.03 -0.13 0.02 0.07 -0.02 0.06 0.09 -0.01 0.10 14 6 0.17 -0.24 0.13 0.02 0.04 0.02 0.10 0.07 -0.10 15 6 0.28 0.20 0.07 0.03 0.06 -0.02 0.01 0.12 0.09 16 6 0.03 0.14 -0.02 -0.09 0.03 -0.01 -0.07 -0.01 -0.15 17 6 -0.18 0.27 -0.14 0.00 -0.06 -0.01 -0.04 -0.08 0.13 18 6 -0.25 -0.18 -0.07 -0.02 -0.08 0.04 0.05 -0.12 -0.07 19 1 -0.13 -0.28 0.02 -0.04 -0.05 -0.03 -0.01 -0.06 -0.20 20 1 -0.04 0.33 -0.08 0.12 -0.03 -0.05 0.05 0.00 0.28 21 1 -0.06 -0.26 0.06 -0.08 0.01 -0.02 -0.03 -0.03 -0.23 22 1 0.14 0.31 0.00 0.10 0.00 -0.06 0.07 0.06 0.30 23 1 0.02 -0.30 0.09 -0.05 -0.01 -0.05 0.01 0.03 -0.16 24 8 -0.02 -0.01 0.00 -0.10 -0.09 -0.02 -0.04 -0.02 -0.07 25 1 0.00 -0.01 -0.02 -0.17 -0.09 0.20 0.02 0.31 -0.42 26 1 -0.01 0.01 -0.04 0.11 0.10 0.25 0.00 -0.13 0.00 27 1 -0.03 0.01 -0.01 0.39 -0.19 0.15 0.01 0.09 0.24 28 1 -0.02 0.00 0.00 0.36 0.01 -0.06 -0.05 -0.04 0.20 29 8 0.00 0.01 0.00 -0.01 -0.08 0.01 0.02 0.03 0.02 30 1 0.00 0.00 0.00 -0.07 -0.06 0.04 0.02 0.01 -0.01 31 1 0.00 0.01 0.00 -0.06 -0.11 0.03 0.03 0.01 -0.02 25 26 27 A A A Frequencies -- 717.9077 733.0552 741.2763 Red. masses -- 2.2687 2.7947 6.7417 Frc consts -- 0.6889 0.8848 2.1826 IR Inten -- 23.3868 22.9345 1.7860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.05 -0.03 0.03 -0.09 -0.03 0.07 2 8 -0.02 0.01 0.01 -0.06 0.05 0.00 -0.10 0.08 0.06 3 6 0.00 0.00 0.00 0.04 -0.01 0.10 -0.05 0.02 -0.14 4 6 0.02 0.02 -0.01 0.02 0.03 -0.10 0.17 0.04 0.07 5 6 0.02 0.04 -0.01 0.03 0.13 0.01 0.00 0.35 0.00 6 6 0.01 0.00 -0.01 -0.01 0.03 -0.03 -0.03 0.09 0.08 7 6 -0.02 0.00 0.01 -0.04 0.00 -0.04 -0.02 -0.02 0.02 8 6 -0.02 -0.03 0.00 -0.03 -0.05 -0.02 -0.03 -0.10 0.04 9 1 -0.02 -0.03 0.01 -0.02 -0.05 -0.02 -0.01 -0.11 0.14 10 6 0.03 0.06 0.00 0.07 -0.01 0.08 0.02 -0.17 -0.13 11 6 0.04 -0.02 0.01 0.06 0.01 -0.03 0.05 -0.12 -0.01 12 6 0.00 -0.02 -0.01 -0.05 -0.05 0.13 0.00 0.10 -0.06 13 6 -0.11 0.03 0.08 -0.05 0.01 -0.05 0.07 -0.01 0.04 14 6 0.00 -0.06 -0.08 -0.03 -0.06 -0.01 0.04 0.06 0.00 15 6 -0.08 -0.03 0.13 -0.02 -0.08 -0.04 0.04 0.09 0.01 16 6 0.09 -0.03 -0.04 0.09 -0.02 0.02 -0.10 0.02 -0.05 17 6 -0.07 0.10 0.10 0.00 0.08 -0.06 0.02 -0.11 0.04 18 6 0.02 0.05 -0.10 -0.01 0.08 -0.04 0.02 -0.12 0.03 19 1 0.23 -0.08 -0.43 -0.09 0.12 0.26 -0.01 -0.09 -0.03 20 1 -0.05 0.00 -0.17 -0.25 0.11 0.23 0.18 -0.06 0.06 21 1 0.27 -0.13 -0.47 -0.06 0.05 0.36 -0.08 0.03 -0.09 22 1 -0.03 -0.03 -0.17 -0.22 0.06 0.24 0.15 0.00 0.04 23 1 0.23 -0.11 -0.43 -0.07 0.03 0.27 -0.04 0.02 -0.06 24 8 0.03 -0.01 0.02 0.04 -0.04 -0.03 -0.05 0.11 0.01 25 1 0.01 -0.07 0.05 0.10 0.19 -0.32 0.18 -0.10 0.15 26 1 0.03 0.05 0.02 0.06 0.07 -0.11 -0.02 -0.19 -0.05 27 1 0.04 -0.05 -0.01 0.10 -0.05 0.13 0.00 -0.01 -0.09 28 1 0.05 0.04 0.00 0.12 0.11 0.24 -0.12 0.37 -0.23 29 8 0.00 -0.03 -0.01 0.02 -0.10 -0.01 0.07 -0.27 -0.08 30 1 -0.02 0.00 0.01 -0.05 0.02 0.01 -0.09 0.11 0.02 31 1 -0.03 -0.01 0.02 -0.10 -0.02 0.04 -0.23 -0.01 0.10 28 29 30 A A A Frequencies -- 759.4135 761.1154 781.4839 Red. masses -- 4.6600 3.8762 1.6961 Frc consts -- 1.5834 1.3230 0.6103 IR Inten -- 10.7214 15.1343 53.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.09 0.06 -0.04 -0.05 0.00 0.01 0.00 2 8 0.03 0.28 -0.01 -0.05 -0.15 -0.02 0.00 0.00 0.00 3 6 0.17 -0.03 0.07 0.00 -0.02 0.22 -0.01 0.01 -0.03 4 6 -0.06 -0.04 -0.16 -0.06 0.05 -0.21 0.03 -0.01 0.07 5 6 0.02 -0.08 0.04 0.02 0.09 0.08 -0.02 0.01 -0.03 6 6 0.01 0.00 -0.09 -0.07 0.03 -0.08 0.00 0.01 0.02 7 6 0.08 0.00 0.09 0.02 -0.02 0.12 -0.03 0.01 -0.09 8 6 0.13 -0.09 -0.10 -0.10 0.06 -0.01 0.00 0.02 0.00 9 1 0.14 -0.05 -0.42 -0.32 0.10 -0.40 0.11 -0.01 0.27 10 6 -0.07 0.02 0.02 0.03 -0.07 -0.04 0.03 -0.06 0.07 11 6 -0.10 0.03 0.04 0.06 -0.09 0.05 0.00 0.02 0.05 12 6 0.00 0.00 -0.05 0.02 0.06 -0.07 0.02 0.00 0.01 13 6 0.04 -0.01 -0.04 0.03 -0.01 -0.03 0.04 -0.02 -0.11 14 6 0.00 0.03 0.04 -0.01 0.00 0.03 -0.03 -0.01 0.05 15 6 0.02 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 16 6 -0.05 0.02 0.04 -0.03 0.02 0.03 -0.01 0.02 0.08 17 6 0.01 -0.03 0.01 0.01 -0.03 0.01 0.00 0.02 0.00 18 6 -0.02 -0.02 0.06 -0.01 -0.03 0.05 -0.03 0.02 0.06 19 1 0.04 -0.04 -0.13 0.04 -0.06 -0.09 0.04 -0.02 -0.12 20 1 0.17 -0.08 -0.27 0.15 -0.07 -0.21 0.15 -0.08 -0.39 21 1 0.06 -0.04 -0.23 0.06 -0.01 -0.19 0.14 -0.05 -0.27 22 1 0.16 -0.06 -0.25 0.10 -0.04 -0.22 0.10 -0.07 -0.36 23 1 0.03 0.00 -0.09 0.01 -0.03 -0.08 0.02 -0.03 -0.04 24 8 -0.01 0.00 0.01 -0.02 0.06 0.02 -0.01 -0.02 -0.01 25 1 -0.15 0.02 -0.02 0.12 0.05 -0.14 0.03 0.29 -0.43 26 1 -0.09 0.04 -0.01 -0.04 0.03 -0.25 0.03 0.09 -0.30 27 1 -0.02 0.03 -0.12 -0.05 0.00 -0.10 0.06 0.01 0.20 28 1 0.11 -0.09 0.24 0.10 0.07 0.36 -0.02 0.01 0.04 29 8 -0.08 -0.12 0.03 0.09 0.05 0.01 0.01 -0.01 -0.01 30 1 -0.09 -0.10 0.00 0.05 0.06 0.00 0.00 0.02 0.00 31 1 -0.25 -0.03 0.11 0.12 0.00 -0.06 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 838.6036 850.7018 863.9214 Red. masses -- 2.3473 5.3024 1.4914 Frc consts -- 0.9726 2.2609 0.6558 IR Inten -- 3.0749 22.7515 26.0937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.07 -0.01 -0.02 0.00 -0.01 0.00 2 8 -0.04 -0.06 0.01 0.04 0.14 0.01 0.00 0.02 -0.01 3 6 0.01 -0.02 -0.01 -0.07 0.15 0.03 0.01 0.00 0.03 4 6 -0.01 0.03 -0.04 -0.01 -0.06 -0.04 -0.03 0.00 -0.08 5 6 0.03 0.09 0.06 -0.07 -0.17 0.03 0.04 -0.02 0.12 6 6 0.00 0.01 0.04 -0.09 -0.09 0.03 0.02 0.01 0.05 7 6 0.03 -0.02 0.00 0.02 -0.02 0.01 -0.03 0.01 -0.05 8 6 0.04 -0.05 0.01 -0.13 0.29 0.10 -0.02 0.01 -0.03 9 1 -0.03 -0.02 -0.24 -0.46 0.29 0.06 0.08 -0.02 0.21 10 6 0.02 -0.01 -0.06 0.02 0.01 -0.06 0.00 -0.02 0.04 11 6 -0.02 0.13 -0.08 0.02 0.08 -0.03 0.00 -0.01 0.03 12 6 -0.07 -0.06 0.16 0.00 -0.02 0.08 0.04 0.01 -0.04 13 6 0.05 -0.03 -0.11 0.02 -0.01 -0.04 -0.01 0.01 0.03 14 6 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 15 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 16 6 -0.02 0.00 0.05 0.00 0.00 0.03 0.01 0.00 -0.01 17 6 -0.02 0.02 0.00 -0.02 0.03 -0.01 0.00 0.01 0.00 18 6 -0.01 0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 19 1 -0.01 0.03 0.03 -0.01 0.02 0.04 0.01 -0.01 -0.05 20 1 0.06 -0.05 -0.26 -0.01 -0.01 -0.10 -0.02 0.01 0.03 21 1 0.10 -0.09 -0.25 0.05 -0.04 -0.10 -0.02 0.03 0.07 22 1 0.10 -0.05 -0.22 0.01 -0.02 -0.10 -0.05 0.02 0.06 23 1 -0.01 0.02 0.05 -0.01 -0.01 0.01 0.00 -0.01 0.00 24 8 0.02 -0.06 -0.04 0.01 -0.04 -0.02 0.00 0.00 0.01 25 1 0.06 -0.04 0.40 0.06 -0.04 0.28 -0.02 0.09 -0.20 26 1 0.15 -0.22 0.38 0.10 -0.12 0.20 0.00 0.05 -0.13 27 1 -0.09 0.01 -0.28 -0.23 0.06 -0.04 -0.16 0.04 -0.40 28 1 -0.09 0.12 -0.34 -0.18 -0.18 -0.04 -0.31 0.04 -0.72 29 8 -0.02 0.04 0.02 0.19 -0.23 -0.08 0.01 0.00 0.01 30 1 -0.02 0.02 0.03 0.09 0.12 -0.11 0.01 -0.01 -0.01 31 1 0.01 0.01 0.00 -0.07 0.02 0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 882.0871 895.1205 909.8348 Red. masses -- 1.2473 2.0868 2.7874 Frc consts -- 0.5718 0.9851 1.3595 IR Inten -- 0.5316 22.3552 31.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 -0.05 0.00 3 6 0.00 0.00 0.01 0.01 -0.01 0.07 0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.07 -0.02 6 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.06 -0.03 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.06 0.11 -0.05 0.08 8 6 -0.01 0.00 -0.01 -0.09 0.00 -0.14 0.02 0.07 -0.16 9 1 0.02 -0.01 0.06 0.25 -0.11 0.80 0.35 -0.02 0.66 10 6 0.00 0.00 0.01 0.01 0.08 0.00 -0.02 -0.09 -0.08 11 6 0.00 -0.01 0.00 0.06 -0.10 -0.08 -0.10 0.17 0.06 12 6 0.00 0.00 0.00 -0.11 -0.01 0.07 0.10 -0.02 -0.07 13 6 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.01 0.05 14 6 -0.02 0.02 0.06 0.02 0.01 -0.01 -0.01 -0.01 0.01 15 6 -0.03 0.02 0.07 0.03 0.03 0.00 -0.02 -0.03 -0.01 16 6 0.00 0.00 0.01 -0.03 0.01 0.02 0.03 -0.01 -0.02 17 6 0.03 -0.02 -0.06 0.00 -0.03 0.03 -0.01 0.03 -0.02 18 6 0.03 -0.02 -0.07 0.01 -0.01 0.00 -0.01 0.02 0.00 19 1 -0.20 0.11 0.45 0.00 -0.01 0.05 0.04 -0.01 -0.10 20 1 -0.17 0.10 0.43 0.10 -0.05 -0.13 -0.09 0.04 0.07 21 1 0.02 -0.01 -0.05 0.04 -0.04 -0.15 -0.05 0.03 0.16 22 1 0.20 -0.11 -0.50 0.07 0.00 0.01 -0.07 0.00 0.04 23 1 0.18 -0.08 -0.39 -0.04 0.04 0.13 0.04 -0.03 -0.11 24 8 0.00 0.00 0.00 0.02 0.06 -0.01 -0.01 -0.08 0.01 25 1 0.01 0.00 -0.01 0.06 -0.21 0.14 -0.08 0.09 0.25 26 1 -0.01 0.02 -0.03 -0.12 0.08 0.08 0.14 -0.16 0.00 27 1 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.07 0.00 0.04 28 1 -0.01 0.00 -0.03 0.02 -0.04 -0.01 0.15 0.07 0.19 29 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 30 1 0.00 -0.01 0.00 0.01 -0.04 0.00 -0.03 0.08 0.04 31 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.04 0.00 37 38 39 A A A Frequencies -- 949.5819 973.6162 1002.6630 Red. masses -- 3.4517 1.4807 1.3312 Frc consts -- 1.8338 0.8270 0.7885 IR Inten -- 16.7897 5.8199 5.1710 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 8 0.09 0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.06 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.01 4 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.05 -0.03 -0.01 0.00 0.01 0.00 -0.03 0.01 -0.08 6 6 0.17 0.21 -0.03 -0.01 -0.01 0.01 0.04 -0.02 0.13 7 6 -0.06 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 -0.04 8 6 -0.17 -0.13 0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 9 1 -0.26 -0.16 0.21 0.05 0.02 -0.01 0.02 0.00 0.02 10 6 0.01 -0.11 -0.09 -0.02 -0.02 0.00 0.00 0.01 0.01 11 6 0.03 0.07 0.00 -0.02 0.00 0.01 0.01 -0.02 0.00 12 6 0.10 0.02 0.02 0.06 0.02 -0.03 0.00 0.01 0.01 13 6 0.04 0.00 0.02 -0.01 0.02 0.07 0.01 0.00 0.00 14 6 -0.01 -0.02 -0.01 0.02 -0.02 -0.08 0.00 0.00 0.00 15 6 -0.04 -0.04 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 16 6 0.01 0.00 0.01 -0.02 0.02 0.09 0.00 0.00 0.00 17 6 -0.02 0.04 -0.01 -0.02 0.02 0.02 0.00 0.00 -0.01 18 6 0.00 0.01 -0.01 0.04 -0.03 -0.10 0.00 0.00 0.01 19 1 -0.01 0.01 0.02 -0.26 0.15 0.54 0.01 0.00 -0.05 20 1 -0.04 0.02 -0.05 0.04 -0.03 -0.16 -0.01 0.01 0.03 21 1 0.02 0.01 -0.01 0.23 -0.09 -0.49 0.00 0.01 0.01 22 1 -0.08 -0.01 -0.02 -0.07 0.01 0.07 0.00 -0.01 -0.04 23 1 -0.04 -0.02 0.02 -0.21 0.07 0.41 -0.01 0.00 0.02 24 8 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 25 1 0.14 0.06 0.19 -0.05 -0.01 -0.02 -0.02 0.01 -0.10 26 1 0.14 -0.19 0.00 -0.03 0.01 -0.06 -0.02 0.00 0.05 27 1 0.15 0.23 -0.10 -0.02 -0.01 -0.02 -0.31 0.05 -0.79 28 1 -0.51 -0.09 0.34 0.04 0.01 0.01 0.20 -0.03 0.43 29 8 -0.05 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.06 -0.19 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 31 1 0.05 -0.08 -0.04 0.00 0.01 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1014.1071 1022.4495 1023.8239 Red. masses -- 1.3684 6.6515 5.6781 Frc consts -- 0.8291 4.0969 3.5067 IR Inten -- 0.3205 64.6477 18.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.42 0.04 0.00 -0.25 -0.02 2 8 0.00 0.00 0.00 0.16 -0.14 -0.12 -0.10 0.09 0.07 3 6 0.00 0.00 0.00 -0.01 -0.03 0.04 0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.02 0.03 0.01 0.01 -0.03 -0.01 6 6 0.00 0.00 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 0.01 7 6 0.00 0.00 0.01 -0.05 0.00 0.02 0.01 0.02 0.01 8 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.03 -0.02 -0.01 9 1 0.00 0.00 0.01 -0.01 0.04 0.07 0.12 -0.01 -0.05 10 6 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.01 -0.04 11 6 0.00 -0.01 0.01 0.02 -0.06 -0.04 0.00 -0.06 -0.01 12 6 0.01 0.00 0.00 0.08 0.06 0.08 0.06 0.04 0.06 13 6 0.00 0.00 0.01 0.09 0.00 0.01 0.08 -0.01 0.01 14 6 0.03 -0.03 -0.09 -0.04 0.15 -0.05 -0.07 0.26 -0.09 15 6 -0.02 0.02 0.06 -0.08 -0.08 0.02 -0.08 -0.09 0.01 16 6 -0.01 0.01 0.04 0.16 -0.02 0.03 0.25 -0.04 0.08 17 6 0.03 -0.02 -0.09 -0.02 0.09 -0.02 -0.02 0.10 -0.01 18 6 -0.03 0.02 0.07 -0.12 -0.15 0.00 -0.18 -0.25 -0.01 19 1 0.16 -0.08 -0.39 -0.06 -0.20 -0.06 -0.14 -0.29 -0.02 20 1 -0.24 0.11 0.48 0.06 0.08 -0.08 0.09 0.09 -0.09 21 1 0.09 -0.05 -0.21 0.08 0.06 0.24 0.19 0.03 0.26 22 1 0.12 -0.06 -0.31 -0.01 -0.12 -0.15 0.00 -0.13 -0.11 23 1 -0.25 0.08 0.48 -0.02 0.17 -0.01 -0.04 0.30 -0.04 24 8 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.02 0.03 -0.01 25 1 -0.01 0.01 -0.04 -0.06 -0.14 -0.03 -0.07 -0.02 -0.19 26 1 0.00 -0.03 0.07 -0.12 -0.04 0.13 -0.10 -0.10 0.28 27 1 0.02 0.00 0.06 0.12 -0.14 0.06 -0.05 0.02 0.05 28 1 -0.01 0.00 -0.03 0.07 0.05 -0.14 0.06 -0.03 0.00 29 8 0.00 0.00 0.00 -0.15 -0.19 0.09 0.08 0.12 -0.05 30 1 0.00 0.00 0.00 -0.02 0.45 0.05 0.00 -0.27 -0.03 31 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1032.0198 1037.3736 1040.1712 Red. masses -- 1.4536 2.6358 1.5240 Frc consts -- 0.9122 1.6712 0.9715 IR Inten -- 4.7785 76.6592 21.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 2 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 0.01 7 6 0.01 0.00 0.00 0.02 -0.02 -0.03 -0.02 0.01 -0.01 8 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 9 1 -0.05 -0.01 0.02 -0.15 -0.02 0.01 0.07 0.02 -0.08 10 6 0.02 0.01 0.00 0.07 -0.02 0.08 0.00 -0.06 0.09 11 6 0.00 0.01 0.02 -0.01 0.09 0.01 0.00 0.02 -0.10 12 6 -0.04 -0.02 -0.02 -0.12 -0.09 -0.11 0.05 0.03 0.04 13 6 -0.03 0.00 -0.01 -0.12 0.00 -0.01 0.05 0.00 0.01 14 6 -0.03 0.07 0.04 -0.02 0.12 -0.08 0.01 -0.01 0.01 15 6 0.05 -0.01 -0.08 0.07 0.11 0.05 -0.03 -0.07 -0.01 16 6 0.00 0.01 0.10 0.10 -0.04 0.02 -0.04 0.01 0.00 17 6 0.03 -0.02 -0.05 0.01 -0.07 0.04 -0.01 0.06 -0.04 18 6 -0.04 -0.04 0.02 -0.05 -0.06 -0.02 0.01 0.00 0.03 19 1 0.06 -0.11 -0.12 -0.03 -0.10 0.09 0.13 -0.09 -0.07 20 1 -0.13 0.08 0.36 0.01 -0.13 -0.09 -0.01 0.11 0.09 21 1 0.25 -0.13 -0.49 0.02 -0.10 0.21 0.00 0.01 -0.09 22 1 -0.16 0.10 0.52 0.22 0.02 -0.16 -0.03 -0.08 0.08 23 1 0.17 0.01 -0.33 -0.18 0.17 0.18 0.08 0.00 -0.03 24 8 0.01 -0.01 0.00 0.04 -0.04 0.02 -0.02 0.02 -0.01 25 1 0.04 0.06 -0.01 0.09 0.00 0.39 -0.07 -0.35 0.52 26 1 0.05 -0.01 0.02 0.15 0.22 -0.54 -0.14 0.26 -0.61 27 1 0.00 0.01 -0.02 -0.02 0.05 -0.10 -0.03 -0.01 -0.04 28 1 -0.03 0.00 0.02 -0.11 0.00 0.09 0.04 0.00 0.00 29 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 30 1 0.00 0.02 0.00 0.01 0.04 0.00 0.00 -0.03 0.00 31 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1064.2991 1098.5429 1111.1262 Red. masses -- 1.8755 4.3731 1.4998 Frc consts -- 1.2517 3.1093 1.0910 IR Inten -- 5.2285 122.4545 5.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.28 -0.04 0.30 0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.12 -0.11 -0.13 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.07 0.08 -0.02 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.07 -0.05 -0.03 -0.01 0.01 0.01 5 6 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 7 6 -0.02 0.01 0.01 -0.01 -0.04 0.00 0.02 -0.01 -0.01 8 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 9 1 0.07 0.01 -0.03 -0.40 -0.02 0.16 -0.09 -0.03 0.03 10 6 -0.02 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.01 11 6 0.00 -0.02 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.00 12 6 0.07 0.04 0.05 0.00 0.00 0.01 -0.01 -0.01 0.00 13 6 0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.01 14 6 -0.06 -0.05 0.01 0.00 0.00 0.00 0.08 -0.04 0.04 15 6 0.02 0.12 -0.03 -0.01 0.00 0.00 -0.06 -0.02 -0.01 16 6 0.12 -0.01 0.06 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 -0.02 -0.13 0.02 0.00 0.00 0.00 0.05 -0.07 0.04 18 6 -0.04 0.05 -0.02 0.00 0.00 0.00 -0.10 -0.03 -0.04 19 1 -0.25 0.25 -0.23 -0.02 0.01 -0.02 -0.35 0.18 -0.21 20 1 -0.36 -0.27 -0.05 0.01 0.00 0.00 0.29 0.03 0.13 21 1 0.15 0.00 0.03 0.01 0.02 0.00 0.09 0.42 -0.06 22 1 -0.29 0.39 -0.12 -0.02 0.00 -0.01 -0.25 0.14 -0.15 23 1 -0.33 -0.23 -0.22 0.01 0.00 0.00 0.50 0.16 0.23 24 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 25 1 -0.07 -0.15 0.11 -0.03 -0.03 -0.01 -0.05 -0.06 0.06 26 1 -0.09 0.02 -0.07 -0.01 0.02 0.00 0.02 0.02 -0.03 27 1 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.03 0.00 28 1 0.04 0.00 -0.02 -0.37 -0.06 0.16 -0.03 0.00 0.01 29 8 0.00 0.00 0.00 0.11 0.13 -0.10 0.00 -0.01 0.00 30 1 0.00 -0.02 0.00 -0.19 0.03 0.01 0.00 0.04 0.01 31 1 0.00 0.00 0.00 -0.49 -0.05 0.30 0.02 0.02 -0.01 49 50 51 A A A Frequencies -- 1126.1866 1156.6477 1162.4972 Red. masses -- 2.3076 1.4913 1.6172 Frc consts -- 1.7244 1.1755 1.2877 IR Inten -- 18.2065 3.9090 30.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.12 0.00 -0.11 -0.10 0.01 -0.03 2 8 0.06 0.06 -0.02 0.02 0.01 0.04 0.05 0.00 0.00 3 6 -0.10 -0.10 0.02 0.02 0.02 -0.01 -0.01 0.02 0.01 4 6 0.10 -0.10 -0.04 0.02 -0.03 -0.01 0.01 -0.02 -0.01 5 6 0.04 0.06 -0.01 -0.02 0.04 0.01 0.07 -0.07 -0.03 6 6 -0.05 -0.06 0.02 0.02 -0.03 -0.01 -0.08 0.08 0.03 7 6 -0.12 0.00 0.05 0.02 -0.04 -0.01 -0.07 0.04 0.03 8 6 0.00 0.14 0.01 0.02 0.03 0.00 -0.02 -0.04 0.00 9 1 0.60 0.20 -0.19 -0.08 0.03 0.02 0.06 -0.03 -0.03 10 6 0.02 -0.03 -0.03 0.00 0.02 0.01 0.01 -0.04 -0.02 11 6 0.04 0.02 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 12 6 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 13 6 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.07 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 21 1 0.01 0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 -0.02 0.03 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 23 1 0.14 0.07 0.07 -0.02 -0.01 -0.01 0.04 0.02 0.02 24 8 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 25 1 0.19 0.11 0.07 -0.08 -0.06 -0.03 0.17 0.11 0.06 26 1 0.14 -0.07 -0.02 0.00 0.02 0.02 0.04 -0.04 -0.03 27 1 0.12 -0.36 -0.09 0.15 -0.23 -0.07 -0.29 0.40 0.13 28 1 -0.07 0.05 0.03 -0.39 0.00 0.14 0.60 -0.02 -0.23 29 8 -0.04 0.06 0.01 0.03 0.00 0.04 0.03 0.00 0.01 30 1 0.03 -0.38 -0.09 -0.34 -0.10 0.53 -0.22 -0.04 0.31 31 1 -0.07 -0.11 0.02 0.51 0.05 -0.16 0.26 -0.01 -0.07 52 53 54 A A A Frequencies -- 1181.2703 1197.7790 1209.3298 Red. masses -- 1.1625 1.1498 1.7249 Frc consts -- 0.9557 0.9719 1.4863 IR Inten -- 1.4888 43.0227 0.9705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.05 0.11 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 0.07 0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.14 0.01 0.05 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.02 9 1 0.00 0.00 0.00 -0.05 0.00 0.02 0.52 0.03 -0.20 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 12 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 -0.01 0.00 0.00 15 6 0.03 -0.04 0.02 0.02 -0.03 0.01 0.01 0.00 0.00 16 6 0.02 0.08 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 -0.04 -0.03 -0.01 0.05 0.03 0.01 0.01 0.00 0.00 18 6 -0.01 -0.01 0.00 -0.04 0.03 -0.03 -0.01 0.01 -0.01 19 1 0.03 -0.05 0.02 -0.37 0.32 -0.25 -0.07 0.05 -0.05 20 1 -0.34 -0.16 -0.11 0.46 0.21 0.15 0.12 0.05 0.04 21 1 0.14 0.72 -0.09 0.00 -0.04 0.01 0.00 -0.01 0.00 22 1 0.34 -0.31 0.21 0.26 -0.25 0.17 0.06 -0.05 0.03 23 1 -0.13 -0.07 -0.05 -0.42 -0.20 -0.16 -0.08 -0.04 -0.03 24 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.01 0.01 0.00 -0.02 -0.02 0.03 0.19 0.09 0.06 26 1 0.01 0.00 0.00 0.02 0.01 -0.02 0.12 -0.06 -0.02 27 1 0.00 0.00 0.00 -0.03 0.03 0.02 0.17 -0.19 -0.09 28 1 0.00 0.00 0.00 0.04 0.01 -0.01 -0.21 -0.09 0.08 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 30 1 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.03 0.59 0.06 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.18 -0.02 55 56 57 A A A Frequencies -- 1245.0270 1254.9681 1275.1928 Red. masses -- 1.2479 2.7186 2.2497 Frc consts -- 1.1397 2.5227 2.1554 IR Inten -- 4.2317 337.9715 34.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.01 2 8 0.03 0.03 0.03 0.02 0.01 0.00 0.04 0.02 -0.01 3 6 -0.04 -0.05 0.01 -0.01 -0.05 0.00 0.00 -0.11 -0.01 4 6 0.05 -0.03 -0.02 -0.02 0.03 0.01 -0.05 0.06 0.03 5 6 0.01 0.02 0.00 -0.04 0.01 0.01 -0.09 0.01 0.04 6 6 -0.02 -0.02 0.01 0.02 -0.05 -0.01 0.05 -0.08 -0.02 7 6 0.05 -0.01 -0.02 0.03 0.06 -0.01 0.06 0.15 -0.01 8 6 -0.01 0.01 0.01 -0.03 -0.01 0.01 -0.06 -0.03 0.02 9 1 -0.08 0.00 0.03 -0.03 -0.01 0.01 -0.11 -0.03 0.04 10 6 0.01 0.01 0.00 0.00 0.02 0.02 -0.04 -0.05 -0.01 11 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.03 0.03 0.00 12 6 0.00 0.00 0.00 -0.18 -0.06 -0.11 0.10 0.03 0.03 13 6 0.00 0.00 0.00 0.23 -0.05 0.12 -0.10 0.04 -0.05 14 6 0.00 0.00 0.00 0.06 0.01 0.02 -0.03 -0.01 -0.01 15 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.03 0.02 0.01 16 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.06 -0.04 0.02 -0.03 0.01 18 6 0.00 0.00 0.00 0.03 -0.01 0.01 -0.02 0.01 -0.01 19 1 0.01 -0.01 0.01 -0.20 0.19 -0.13 0.09 -0.09 0.05 20 1 -0.01 0.00 0.00 -0.30 -0.04 -0.12 0.17 0.03 0.07 21 1 0.00 0.00 0.00 0.02 0.08 -0.01 0.00 -0.03 0.01 22 1 0.01 0.00 0.00 -0.27 0.12 -0.13 0.09 -0.04 0.04 23 1 0.01 0.00 0.00 -0.05 -0.05 -0.03 0.01 0.01 0.01 24 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 0.00 25 1 -0.11 -0.06 -0.04 0.52 0.37 0.17 0.33 0.22 0.12 26 1 -0.01 0.01 0.01 -0.18 0.08 -0.01 -0.60 0.05 0.09 27 1 -0.09 0.09 0.04 0.09 -0.15 -0.05 0.20 -0.32 -0.10 28 1 0.01 0.02 0.00 0.07 0.02 -0.02 0.28 0.05 -0.11 29 8 -0.04 0.04 -0.02 0.02 0.00 -0.01 0.05 0.00 -0.02 30 1 -0.03 0.54 0.06 -0.03 0.05 0.04 -0.07 0.05 0.08 31 1 0.04 -0.79 -0.09 0.03 -0.07 -0.01 0.04 -0.02 0.00 58 59 60 A A A Frequencies -- 1284.2810 1329.4850 1331.4369 Red. masses -- 2.1108 2.6321 1.7493 Frc consts -- 2.0512 2.7411 1.8270 IR Inten -- 247.6734 9.8571 11.0560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 2 8 0.08 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 -0.10 -0.06 0.03 -0.02 0.03 0.01 0.02 -0.04 -0.02 4 6 -0.07 0.11 0.03 0.06 0.05 -0.02 -0.09 -0.07 0.03 5 6 -0.08 0.03 0.03 0.03 -0.01 -0.01 -0.05 0.02 0.02 6 6 0.08 -0.04 -0.04 -0.01 -0.04 0.00 0.02 0.06 0.00 7 6 0.08 -0.01 -0.03 0.04 -0.03 -0.02 -0.04 0.02 0.02 8 6 -0.10 -0.04 0.03 -0.02 -0.02 0.01 0.03 0.03 -0.01 9 1 0.60 0.02 -0.22 0.23 0.00 -0.09 -0.28 0.01 0.11 10 6 0.03 0.02 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.01 11 6 -0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 12 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 13 6 0.01 -0.01 0.01 0.04 0.21 -0.03 0.03 0.09 -0.01 14 6 0.00 0.00 0.00 -0.09 -0.05 -0.03 -0.05 -0.02 -0.02 15 6 -0.01 0.00 0.00 0.10 -0.10 0.06 0.05 -0.05 0.03 16 6 0.00 0.00 0.00 0.02 0.10 -0.01 0.01 0.06 -0.01 17 6 0.00 0.01 0.00 -0.13 -0.07 -0.04 -0.07 -0.03 -0.02 18 6 0.01 0.00 0.00 0.06 -0.08 0.04 0.05 -0.05 0.03 19 1 -0.01 0.01 0.00 0.10 -0.11 0.07 -0.01 0.01 -0.01 20 1 -0.06 -0.02 -0.02 0.36 0.13 0.12 0.12 0.05 0.03 21 1 0.00 -0.01 0.00 -0.01 -0.07 0.01 -0.02 -0.07 0.01 22 1 -0.01 0.00 0.00 -0.28 0.22 -0.15 -0.13 0.10 -0.07 23 1 0.02 0.01 0.01 -0.13 -0.07 -0.05 -0.01 0.00 -0.01 24 8 0.00 0.02 0.00 0.02 -0.03 0.01 0.01 0.01 0.00 25 1 -0.42 -0.25 -0.14 0.19 0.13 0.06 -0.23 -0.15 -0.08 26 1 0.34 -0.04 -0.04 -0.24 0.06 0.06 0.47 -0.09 -0.09 27 1 -0.10 0.26 0.07 -0.24 0.32 0.11 0.30 -0.36 -0.14 28 1 0.07 0.05 -0.03 -0.33 -0.05 0.12 0.44 0.08 -0.16 29 8 0.08 -0.01 -0.03 -0.02 -0.01 0.01 0.02 0.01 -0.01 30 1 -0.06 -0.07 0.05 0.00 -0.08 0.00 0.00 0.10 0.00 31 1 0.04 0.07 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 61 62 63 A A A Frequencies -- 1348.8376 1408.4046 1443.3661 Red. masses -- 1.4690 3.7857 1.3639 Frc consts -- 1.5747 4.4243 1.6741 IR Inten -- 6.1668 135.9829 1.1681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.12 0.02 2 8 0.00 0.00 0.00 -0.05 -0.03 0.02 -0.04 -0.02 0.02 3 6 0.00 0.01 0.00 0.11 -0.01 -0.04 0.00 0.06 0.01 4 6 0.01 0.01 0.00 0.19 0.15 -0.06 -0.03 0.04 0.01 5 6 0.01 -0.01 0.00 0.00 -0.11 -0.01 -0.03 -0.02 0.01 6 6 -0.01 -0.01 0.00 -0.07 -0.13 0.02 0.01 0.02 0.00 7 6 0.00 0.01 0.00 -0.02 0.33 0.05 0.00 -0.01 0.00 8 6 0.00 -0.01 0.00 -0.07 -0.05 0.02 0.03 -0.02 -0.01 9 1 0.02 0.00 -0.01 -0.15 -0.05 0.05 0.01 -0.03 -0.01 10 6 0.00 -0.01 0.00 0.07 -0.08 -0.03 -0.01 0.00 0.00 11 6 0.01 0.01 0.00 -0.03 0.01 0.01 0.00 -0.01 0.00 12 6 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.02 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.09 -0.04 0.05 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.38 0.36 -0.26 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.23 -0.08 -0.08 0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.06 -0.33 0.05 0.00 0.03 0.00 0.00 -0.01 0.00 22 1 0.24 -0.17 0.13 -0.04 0.03 -0.02 0.01 0.00 0.00 23 1 0.48 0.25 0.16 -0.04 -0.02 -0.01 0.00 0.00 0.00 24 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.02 -0.33 -0.18 -0.10 0.03 0.02 0.01 26 1 -0.11 0.01 0.01 0.61 -0.17 -0.13 0.01 0.00 0.00 27 1 -0.02 0.02 0.01 -0.06 -0.18 0.00 0.07 -0.07 -0.03 28 1 -0.05 -0.01 0.02 -0.22 -0.16 0.07 0.04 -0.02 -0.02 29 8 0.00 0.00 0.00 -0.05 -0.01 0.02 0.05 -0.01 -0.03 30 1 0.00 -0.01 0.00 -0.04 -0.13 0.10 0.04 -0.66 -0.10 31 1 0.00 0.00 0.00 -0.07 -0.05 -0.01 0.06 -0.70 -0.08 64 65 66 A A A Frequencies -- 1454.9195 1494.3031 1503.4838 Red. masses -- 1.7342 2.4456 2.6440 Frc consts -- 2.1629 3.2174 3.5213 IR Inten -- 17.6781 22.1477 18.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 2 8 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 -0.01 0.02 3 6 -0.07 0.06 0.03 -0.08 0.02 0.03 0.15 -0.03 -0.06 4 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 5 6 0.05 -0.04 -0.02 0.05 -0.02 -0.02 -0.10 0.03 0.04 6 6 -0.08 0.07 0.03 -0.07 0.04 0.03 0.12 -0.07 -0.05 7 6 0.03 0.02 -0.01 0.07 0.02 -0.02 -0.14 -0.04 0.04 8 6 0.00 -0.05 0.00 0.01 -0.04 -0.01 -0.03 0.07 0.02 9 1 0.11 -0.05 -0.05 0.02 -0.06 -0.01 0.02 0.10 0.00 10 6 0.10 -0.06 -0.04 0.00 0.01 0.01 0.06 -0.04 -0.03 11 6 0.04 0.09 0.05 -0.04 -0.02 -0.01 0.09 0.08 0.04 12 6 -0.05 -0.02 -0.02 -0.01 0.00 0.00 -0.07 -0.02 -0.02 13 6 0.01 -0.01 0.01 0.04 0.16 -0.02 0.02 0.08 -0.01 14 6 0.01 0.02 0.00 0.05 -0.07 0.04 0.05 -0.02 0.02 15 6 0.02 -0.02 0.01 -0.12 0.01 -0.05 -0.05 -0.02 -0.02 16 6 -0.01 -0.01 0.00 0.02 0.13 -0.02 0.00 0.07 -0.02 17 6 -0.02 0.01 -0.01 0.12 -0.03 0.06 0.07 0.00 0.03 18 6 0.02 0.00 0.01 -0.08 -0.05 -0.03 -0.03 -0.04 0.00 19 1 -0.02 0.03 0.00 0.05 -0.18 0.06 -0.02 -0.06 0.01 20 1 0.02 0.03 0.00 -0.31 -0.23 -0.08 -0.21 -0.12 -0.06 21 1 0.01 0.10 -0.02 -0.12 -0.60 0.09 -0.08 -0.29 0.03 22 1 -0.09 0.07 -0.05 0.19 -0.29 0.14 0.02 -0.10 0.03 23 1 -0.06 -0.01 -0.02 -0.09 -0.15 -0.01 -0.12 -0.10 -0.03 24 8 0.01 0.00 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 25 1 -0.50 -0.25 -0.16 0.07 0.05 0.03 -0.35 -0.20 -0.11 26 1 -0.62 0.06 0.11 0.13 -0.01 -0.02 -0.45 0.03 0.09 27 1 0.18 -0.33 -0.10 0.11 -0.23 -0.06 -0.16 0.37 0.09 28 1 -0.02 -0.05 0.01 -0.07 -0.04 0.03 0.16 0.07 -0.06 29 8 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 30 1 0.02 0.01 -0.04 0.02 0.04 -0.06 -0.04 -0.07 0.14 31 1 0.03 0.04 0.00 0.06 0.06 0.00 -0.14 -0.10 -0.01 67 68 69 A A A Frequencies -- 1537.6994 1541.0711 1556.4417 Red. masses -- 2.2941 1.7377 1.7677 Frc consts -- 3.1960 2.4314 2.5230 IR Inten -- 19.8848 194.1867 185.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.07 0.00 -0.04 0.06 0.01 -0.04 2 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.02 -0.01 3 6 0.02 0.04 0.00 0.02 0.10 0.01 -0.06 -0.11 0.01 4 6 0.03 -0.03 -0.01 0.08 -0.07 -0.03 -0.10 0.08 0.05 5 6 -0.04 -0.01 0.01 -0.08 -0.02 0.03 0.10 0.01 -0.04 6 6 0.01 0.01 0.00 -0.01 0.05 0.01 -0.02 -0.01 0.01 7 6 0.01 -0.01 -0.01 0.08 -0.03 -0.03 -0.05 0.01 0.02 8 6 -0.03 0.00 0.01 -0.08 -0.03 0.03 0.09 0.02 -0.03 9 1 0.10 0.01 -0.04 0.25 0.00 -0.09 -0.23 -0.02 0.09 10 6 0.02 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 11 6 -0.01 0.01 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.00 12 6 -0.04 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 13 6 0.13 -0.01 0.06 -0.04 0.00 -0.02 0.00 0.00 0.00 14 6 -0.08 -0.09 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 15 6 -0.08 0.12 -0.06 0.02 -0.03 0.02 0.00 0.00 0.00 16 6 0.09 -0.02 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 17 6 -0.11 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 0.00 18 6 -0.05 0.10 -0.04 0.01 -0.02 0.01 0.00 0.00 0.00 19 1 0.33 -0.21 0.20 -0.08 0.06 -0.05 0.01 -0.01 0.01 20 1 0.40 0.12 0.14 -0.10 -0.03 -0.03 0.01 0.00 0.00 21 1 0.11 -0.01 0.05 -0.03 0.01 -0.01 0.00 0.00 0.00 22 1 0.34 -0.23 0.19 -0.09 0.06 -0.05 0.01 0.00 0.00 23 1 0.37 0.09 0.13 -0.09 -0.02 -0.03 0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.06 -0.02 -0.03 0.10 0.07 0.04 -0.04 -0.03 -0.02 26 1 -0.07 0.02 0.02 0.04 0.02 0.00 0.00 -0.01 -0.01 27 1 0.05 -0.05 -0.02 0.15 -0.17 -0.07 -0.09 0.08 0.04 28 1 0.10 0.01 -0.04 0.22 0.01 -0.09 -0.23 -0.02 0.09 29 8 -0.01 0.01 0.00 -0.02 0.02 0.01 0.04 -0.01 -0.02 30 1 -0.05 -0.02 0.18 -0.14 -0.06 0.55 -0.16 -0.10 0.60 31 1 -0.20 -0.01 0.01 -0.60 -0.01 0.02 -0.63 -0.07 0.02 70 71 72 A A A Frequencies -- 1658.6240 1667.7037 1672.9843 Red. masses -- 6.0810 7.1330 6.5649 Frc consts -- 9.8565 11.6885 10.8258 IR Inten -- 6.2108 96.7195 133.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 3 6 0.02 -0.03 -0.01 -0.08 0.14 0.05 -0.07 0.13 0.04 4 6 0.01 0.03 0.00 -0.08 -0.16 0.01 -0.08 -0.16 0.02 5 6 0.00 -0.02 0.00 0.01 0.10 0.00 0.02 0.09 0.00 6 6 -0.02 0.03 0.01 0.08 -0.14 -0.04 0.07 -0.13 -0.03 7 6 0.02 -0.02 -0.01 -0.09 0.13 0.04 -0.06 0.12 0.03 8 6 -0.01 0.01 0.01 0.06 -0.06 -0.03 0.04 -0.06 -0.02 9 1 0.01 0.02 0.00 -0.06 -0.08 0.01 -0.04 -0.07 0.00 10 6 -0.07 -0.01 0.01 0.30 0.02 -0.03 0.22 0.01 -0.02 11 6 0.06 0.02 0.01 -0.27 -0.09 -0.02 -0.20 -0.06 -0.02 12 6 0.04 -0.07 0.00 0.00 0.13 0.00 0.04 0.07 0.02 13 6 -0.07 -0.30 0.03 0.11 -0.10 0.07 -0.16 0.01 -0.07 14 6 0.16 0.17 0.03 -0.18 0.01 -0.08 0.25 0.05 0.09 15 6 -0.01 -0.19 0.04 0.18 -0.13 0.10 -0.20 0.08 -0.10 16 6 0.09 0.36 -0.04 -0.08 0.09 -0.05 0.11 0.01 0.05 17 6 -0.13 -0.20 -0.01 0.16 -0.02 0.07 -0.22 -0.04 -0.09 18 6 -0.04 0.20 -0.06 -0.18 0.13 -0.11 0.21 -0.09 0.11 19 1 0.26 -0.05 0.13 0.20 -0.19 0.14 -0.16 0.24 -0.13 20 1 0.24 -0.07 0.12 -0.13 -0.15 -0.02 0.22 0.16 0.06 21 1 -0.08 -0.49 0.08 -0.12 -0.08 -0.03 0.12 -0.05 0.06 22 1 -0.19 -0.07 -0.06 -0.17 0.19 -0.11 0.12 -0.22 0.09 23 1 -0.25 0.00 -0.10 0.15 0.17 0.02 -0.27 -0.19 -0.07 24 8 -0.03 0.07 -0.01 0.01 -0.06 0.00 0.00 -0.04 0.00 25 1 0.01 -0.01 -0.03 0.06 0.13 0.10 0.07 0.12 0.09 26 1 0.04 -0.02 -0.03 -0.13 0.09 0.11 -0.08 0.06 0.08 27 1 0.03 -0.04 -0.01 -0.15 0.19 0.06 -0.14 0.18 0.06 28 1 -0.01 -0.02 0.00 0.00 0.11 0.01 -0.02 0.11 0.01 29 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 30 1 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.00 0.02 31 1 0.01 0.00 0.00 -0.04 0.01 0.00 -0.04 0.00 0.00 73 74 75 A A A Frequencies -- 1685.1970 1708.2737 1780.1424 Red. masses -- 7.4740 7.8501 11.0835 Frc consts -- 12.5057 13.4972 20.6935 IR Inten -- 42.2444 71.8997 146.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.24 -0.06 0.09 0.28 -0.27 -0.14 0.01 -0.01 0.00 4 6 0.31 0.30 -0.10 -0.06 0.16 0.04 0.01 0.01 0.00 5 6 -0.30 -0.16 0.10 0.12 -0.08 -0.05 0.00 -0.01 0.00 6 6 0.07 0.09 -0.02 -0.12 0.21 0.06 -0.01 0.03 0.01 7 6 -0.15 -0.16 0.03 -0.01 -0.18 -0.02 0.05 -0.02 -0.02 8 6 0.28 0.03 -0.10 -0.23 0.14 0.10 -0.01 0.00 0.00 9 1 -0.33 -0.04 0.12 0.19 0.21 -0.05 0.01 0.00 0.00 10 6 0.14 0.03 -0.01 0.31 0.06 -0.02 -0.17 0.00 0.02 11 6 -0.12 -0.04 -0.01 -0.30 -0.10 -0.03 0.16 -0.01 0.00 12 6 0.01 0.05 0.00 0.04 0.10 0.01 -0.26 0.68 -0.03 13 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.10 0.00 14 6 0.02 0.01 0.01 0.01 0.01 0.00 0.04 0.05 0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 16 6 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.00 17 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 18 6 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.02 0.01 19 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.05 -0.02 20 1 0.02 0.01 0.01 0.02 0.01 0.01 0.04 0.01 0.01 21 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 0.01 -0.02 23 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.08 0.01 -0.05 24 8 0.00 -0.02 0.00 0.01 -0.04 0.00 0.17 -0.44 0.02 25 1 0.05 0.07 0.06 0.11 0.18 0.14 -0.16 -0.24 -0.10 26 1 -0.20 0.08 0.10 -0.26 0.16 0.14 0.17 -0.05 -0.10 27 1 0.16 -0.03 -0.07 0.16 -0.21 -0.08 0.07 -0.10 -0.01 28 1 0.32 -0.13 -0.14 -0.11 -0.12 0.03 0.01 -0.01 -0.01 29 8 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.02 0.10 0.00 -0.02 -0.05 -0.03 0.00 0.00 0.00 31 1 0.02 0.19 0.03 0.06 -0.09 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3081.7554 3130.2958 3176.2784 Red. masses -- 1.0648 1.0861 1.0897 Frc consts -- 5.9583 6.2702 6.4774 IR Inten -- 103.8971 7.3402 2.1143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.02 0.00 10 6 0.00 0.00 0.00 -0.02 -0.07 -0.03 0.01 0.02 0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.06 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 19 1 0.00 0.00 0.00 0.01 0.02 0.00 0.16 0.21 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.13 -0.16 -0.08 0.55 -0.67 -0.34 26 1 0.00 0.00 0.00 0.22 0.88 0.36 -0.05 -0.19 -0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.30 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.09 0.10 -0.93 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3182.1205 3186.9240 3190.9592 Red. masses -- 1.1064 1.0873 1.0894 Frc consts -- 6.6006 6.5062 6.5355 IR Inten -- 22.5741 2.6682 1.7929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 0.04 0.00 16 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.03 -0.01 18 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 19 1 0.00 0.00 0.00 0.27 0.34 0.03 0.37 0.46 0.04 20 1 0.00 0.00 0.00 0.12 -0.40 0.15 0.11 -0.36 0.13 21 1 0.00 0.00 0.00 -0.30 0.04 -0.13 0.08 -0.01 0.03 22 1 0.00 0.00 0.00 0.41 0.51 0.06 -0.40 -0.50 -0.05 23 1 0.00 0.00 0.00 0.04 -0.13 0.05 -0.04 0.13 -0.05 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.11 0.13 0.06 -0.11 0.14 0.07 26 1 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.03 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.90 0.02 0.30 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.03 0.30 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3202.0871 3204.4363 3214.1132 Red. masses -- 1.0933 1.0926 1.0931 Frc consts -- 6.6048 6.6099 6.6535 IR Inten -- 5.2483 0.6608 0.9043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.05 0.98 0.13 0.00 -0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.37 0.46 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 0.61 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 -0.05 0.15 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.12 0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.06 0.07 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.02 28 1 0.00 0.00 0.00 0.00 0.07 0.01 -0.07 0.98 0.10 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3216.8711 3221.1789 3278.6737 Red. masses -- 1.0948 1.0951 1.0911 Frc consts -- 6.6751 6.6950 6.9106 IR Inten -- 5.0197 6.7927 33.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 16 6 -0.06 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 17 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.09 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 20 1 0.10 -0.34 0.12 0.04 -0.15 0.05 0.00 0.00 0.00 21 1 0.72 -0.10 0.32 0.32 -0.05 0.14 0.00 0.00 0.00 22 1 0.07 0.10 0.01 0.18 0.22 0.03 0.00 0.00 0.00 23 1 0.13 -0.40 0.14 -0.26 0.78 -0.28 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.58 -0.25 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.07 0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 252.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1485.46662******************** X 1.00000 -0.00098 0.00101 Y 0.00097 0.99994 0.01125 Z -0.00102 -0.01125 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05831 0.00676 0.00650 Rotational constants (GHZ): 1.21493 0.14096 0.13544 Zero-point vibrational energy 638004.3 (Joules/Mol) 152.48668 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.24 50.67 73.78 112.88 184.24 (Kelvin) 193.35 215.84 251.78 311.85 356.71 427.57 463.98 565.57 595.53 601.67 620.25 622.33 651.13 756.12 810.70 866.91 907.34 931.48 1005.25 1032.91 1054.70 1066.53 1092.63 1095.07 1124.38 1206.56 1223.97 1242.99 1269.13 1287.88 1309.05 1366.23 1400.81 1442.61 1459.07 1471.07 1473.05 1484.84 1492.55 1496.57 1531.29 1580.56 1598.66 1620.33 1664.16 1672.57 1699.58 1723.33 1739.95 1791.31 1805.62 1834.72 1847.79 1912.83 1915.64 1940.67 2026.38 2076.68 2093.30 2149.97 2163.18 2212.40 2217.25 2239.37 2386.39 2399.45 2407.05 2424.62 2457.82 2561.22 4433.95 4503.79 4569.95 4578.36 4585.27 4591.07 4607.08 4610.46 4624.39 4628.35 4634.55 4717.27 Zero-point correction= 0.243003 (Hartree/Particle) Thermal correction to Energy= 0.257899 Thermal correction to Enthalpy= 0.258843 Thermal correction to Gibbs Free Energy= 0.198365 Sum of electronic and zero-point Energies= -842.223494 Sum of electronic and thermal Energies= -842.208598 Sum of electronic and thermal Enthalpies= -842.207654 Sum of electronic and thermal Free Energies= -842.268133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.834 58.042 127.287 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.474 Rotational 0.889 2.981 33.893 Vibrational 160.057 52.080 50.920 Vibration 1 0.593 1.986 7.333 Vibration 2 0.594 1.982 5.511 Vibration 3 0.596 1.977 4.767 Vibration 4 0.600 1.964 3.929 Vibration 5 0.611 1.925 2.975 Vibration 6 0.613 1.919 2.882 Vibration 7 0.618 1.903 2.672 Vibration 8 0.627 1.873 2.381 Vibration 9 0.646 1.816 1.986 Vibration 10 0.662 1.766 1.745 Vibration 11 0.691 1.679 1.433 Vibration 12 0.707 1.630 1.297 Vibration 13 0.760 1.485 0.988 Vibration 14 0.778 1.440 0.913 Vibration 15 0.781 1.431 0.898 Vibration 16 0.792 1.403 0.855 Vibration 17 0.793 1.399 0.850 Vibration 18 0.811 1.355 0.788 Vibration 19 0.880 1.193 0.597 Vibration 20 0.919 1.110 0.517 Vibration 21 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.573775D-91 -91.241259 -210.090762 Total V=0 0.340505D+21 20.532124 47.276962 Vib (Bot) 0.640041-106 -106.193792 -244.520242 Vib (Bot) 1 0.147257D+02 1.168077 2.689597 Vib (Bot) 2 0.587650D+01 0.769119 1.770962 Vib (Bot) 3 0.403065D+01 0.605375 1.393928 Vib (Bot) 4 0.262551D+01 0.419214 0.965275 Vib (Bot) 5 0.159285D+01 0.202174 0.465524 Vib (Bot) 6 0.151530D+01 0.180498 0.415613 Vib (Bot) 7 0.135161D+01 0.130852 0.301298 Vib (Bot) 8 0.114969D+01 0.060581 0.139493 Vib (Bot) 9 0.913853D+00 -0.039124 -0.090085 Vib (Bot) 10 0.788000D+00 -0.103474 -0.238257 Vib (Bot) 11 0.640956D+00 -0.193172 -0.444795 Vib (Bot) 12 0.582059D+00 -0.235033 -0.541184 Vib (Bot) 13 0.455703D+00 -0.341319 -0.785915 Vib (Bot) 14 0.426186D+00 -0.370401 -0.852880 Vib (Bot) 15 0.420470D+00 -0.376265 -0.866382 Vib (Bot) 16 0.403834D+00 -0.393798 -0.906752 Vib (Bot) 17 0.402024D+00 -0.395748 -0.911243 Vib (Bot) 18 0.378139D+00 -0.422349 -0.972494 Vib (Bot) 19 0.305586D+00 -0.514867 -1.185526 Vib (Bot) 20 0.274899D+00 -0.560826 -1.291350 Vib (Bot) 21 0.247176D+00 -0.606994 -1.397656 Vib (V=0) 0.379831D+06 5.579590 12.847482 Vib (V=0) 1 0.152342D+02 1.182821 2.723545 Vib (V=0) 2 0.639774D+01 0.806026 1.855944 Vib (V=0) 3 0.456155D+01 0.659112 1.517662 Vib (V=0) 4 0.317270D+01 0.501428 1.154582 Vib (V=0) 5 0.216948D+01 0.336356 0.774488 Vib (V=0) 6 0.209566D+01 0.321321 0.739869 Vib (V=0) 7 0.194113D+01 0.288055 0.663270 Vib (V=0) 8 0.175371D+01 0.243958 0.561734 Vib (V=0) 9 0.154169D+01 0.187998 0.432882 Vib (V=0) 10 0.143324D+01 0.156320 0.359940 Vib (V=0) 11 0.131291D+01 0.118235 0.272247 Vib (V=0) 12 0.126733D+01 0.102889 0.236911 Vib (V=0) 13 0.117651D+01 0.070595 0.162552 Vib (V=0) 14 0.115699D+01 0.063329 0.145821 Vib (V=0) 15 0.115330D+01 0.061941 0.142624 Vib (V=0) 16 0.114271D+01 0.057938 0.133406 Vib (V=0) 17 0.114158D+01 0.057506 0.132412 Vib (V=0) 18 0.112689D+01 0.051881 0.119460 Vib (V=0) 19 0.108599D+01 0.035825 0.082491 Vib (V=0) 20 0.107059D+01 0.029622 0.068207 Vib (V=0) 21 0.105776D+01 0.024387 0.056153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.157311D+09 8.196759 18.873736 Rotational 0.569868D+07 6.755774 15.555744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001532 0.000004144 0.000010243 2 8 -0.000010826 0.000009214 -0.000000037 3 6 0.000004928 0.000004586 0.000005472 4 6 -0.000018517 0.000003177 -0.000000927 5 6 0.000003552 -0.000001702 0.000006685 6 6 -0.000007585 0.000003099 -0.000001057 7 6 -0.000008180 -0.000001542 0.000003934 8 6 0.000003508 0.000000758 0.000005550 9 1 0.000000097 0.000005124 0.000006111 10 6 0.000001588 0.000006898 0.000001713 11 6 0.000003160 -0.000003005 0.000000016 12 6 0.000002900 -0.000002842 0.000009473 13 6 0.000003570 -0.000000081 -0.000005005 14 6 -0.000003758 -0.000008044 -0.000005368 15 6 0.000004941 -0.000000697 -0.000001037 16 6 0.000008028 -0.000006699 -0.000012601 17 6 0.000008865 -0.000000700 -0.000005020 18 6 0.000003674 -0.000003622 -0.000007670 19 1 0.000007382 0.000000936 -0.000000487 20 1 0.000009830 0.000000023 -0.000006437 21 1 0.000007588 -0.000004313 -0.000007767 22 1 0.000002524 -0.000008199 -0.000010505 23 1 -0.000000365 -0.000004923 -0.000005979 24 8 -0.000003564 -0.000002310 -0.000004194 25 1 -0.000000013 0.000004048 0.000000304 26 1 0.000000648 0.000004587 0.000001900 27 1 -0.000007439 -0.000002998 -0.000002384 28 1 -0.000007863 -0.000002175 0.000002482 29 8 0.000000724 0.000001683 0.000006787 30 1 -0.000005147 0.000002963 0.000010845 31 1 -0.000002717 0.000002613 0.000004959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018517 RMS 0.000005602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013505 RMS 0.000002312 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00226 0.00335 0.00480 0.00807 0.01406 Eigenvalues --- 0.01604 0.01611 0.01754 0.01781 0.01808 Eigenvalues --- 0.01822 0.01876 0.02074 0.02196 0.02422 Eigenvalues --- 0.02486 0.02549 0.02580 0.02660 0.02762 Eigenvalues --- 0.02840 0.02878 0.02897 0.02983 0.03026 Eigenvalues --- 0.04777 0.08091 0.10283 0.10354 0.10614 Eigenvalues --- 0.10788 0.11040 0.11108 0.11412 0.11743 Eigenvalues --- 0.11866 0.12351 0.12381 0.12524 0.13128 Eigenvalues --- 0.14126 0.16882 0.17395 0.18425 0.19111 Eigenvalues --- 0.19208 0.19435 0.19575 0.20028 0.21647 Eigenvalues --- 0.22783 0.23821 0.25530 0.27773 0.28974 Eigenvalues --- 0.30302 0.30621 0.32498 0.32864 0.34249 Eigenvalues --- 0.34586 0.34817 0.35715 0.35926 0.36095 Eigenvalues --- 0.36113 0.36317 0.36404 0.36435 0.36819 Eigenvalues --- 0.36946 0.37100 0.38583 0.40361 0.42234 Eigenvalues --- 0.42775 0.43295 0.45051 0.46370 0.47981 Eigenvalues --- 0.48102 0.50059 0.52535 0.53508 0.55576 Eigenvalues --- 0.83810 0.89107 Angle between quadratic step and forces= 75.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040840 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68766 -0.00001 0.00000 -0.00002 -0.00002 2.68764 R2 2.69147 0.00000 0.00000 0.00001 0.00001 2.69148 R3 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R4 2.06917 0.00000 0.00000 -0.00001 -0.00001 2.06916 R5 2.58886 0.00001 0.00000 0.00002 0.00002 2.58888 R6 2.62143 0.00000 0.00000 -0.00001 -0.00001 2.62141 R7 2.58186 0.00000 0.00000 0.00000 0.00000 2.58187 R8 2.59264 0.00000 0.00000 0.00002 0.00002 2.59266 R9 2.57976 -0.00001 0.00000 -0.00003 -0.00003 2.57973 R10 2.64130 0.00000 0.00000 -0.00002 -0.00002 2.64128 R11 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R12 2.63885 0.00000 0.00000 0.00001 0.00001 2.63886 R13 2.03702 0.00000 0.00000 -0.00001 -0.00001 2.03702 R14 2.67300 0.00000 0.00000 -0.00001 -0.00001 2.67299 R15 2.77292 0.00000 0.00000 -0.00001 -0.00001 2.77291 R16 2.04561 0.00000 0.00000 0.00000 0.00000 2.04560 R17 2.53707 0.00000 0.00000 0.00002 0.00002 2.53709 R18 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 R19 2.80185 0.00000 0.00000 -0.00003 -0.00003 2.80182 R20 2.04918 0.00000 0.00000 -0.00001 -0.00001 2.04917 R21 2.83678 0.00000 0.00000 -0.00001 -0.00001 2.83677 R22 2.29349 0.00000 0.00000 0.00001 0.00001 2.29350 R23 2.63421 0.00000 0.00000 -0.00001 -0.00001 2.63420 R24 2.63272 0.00000 0.00000 0.00000 0.00000 2.63272 R25 2.61690 0.00000 0.00000 0.00001 0.00001 2.61691 R26 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R27 2.62854 -0.00001 0.00000 -0.00001 -0.00001 2.62853 R28 2.04599 0.00000 0.00000 0.00000 0.00000 2.04599 R29 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R30 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R31 2.62408 0.00000 0.00000 0.00000 0.00000 2.62408 R32 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R33 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A1 1.87241 0.00000 0.00000 0.00002 0.00002 1.87243 A2 1.91142 0.00000 0.00000 -0.00003 -0.00003 1.91139 A3 1.90915 0.00000 0.00000 0.00002 0.00002 1.90917 A4 1.90983 0.00000 0.00000 0.00000 0.00000 1.90982 A5 1.90488 0.00000 0.00000 0.00000 0.00000 1.90487 A6 1.95433 0.00000 0.00000 0.00000 0.00000 1.95433 A7 1.83290 0.00000 0.00000 0.00002 0.00002 1.83291 A8 1.90741 0.00000 0.00000 -0.00001 -0.00001 1.90740 A9 2.24786 0.00000 0.00000 0.00000 0.00000 2.24786 A10 2.12690 0.00000 0.00000 0.00001 0.00001 2.12690 A11 2.12382 0.00000 0.00000 -0.00002 -0.00002 2.12380 A12 1.90876 0.00000 0.00000 0.00002 0.00002 1.90878 A13 2.24957 0.00000 0.00000 -0.00001 -0.00001 2.24956 A14 2.04748 0.00000 0.00000 0.00001 0.00001 2.04749 A15 2.11704 0.00000 0.00000 -0.00001 -0.00001 2.11703 A16 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A17 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A18 2.08329 0.00000 0.00000 -0.00002 -0.00002 2.08327 A19 2.07641 0.00000 0.00000 0.00001 0.00001 2.07641 A20 2.08733 0.00000 0.00000 -0.00002 -0.00002 2.08731 A21 2.18065 0.00001 0.00000 0.00005 0.00005 2.18070 A22 2.01495 0.00000 0.00000 -0.00003 -0.00003 2.01493 A23 2.05680 0.00000 0.00000 0.00001 0.00001 2.05681 A24 2.11032 0.00000 0.00000 0.00000 0.00000 2.11032 A25 2.11604 0.00000 0.00000 -0.00001 -0.00001 2.11603 A26 2.33608 0.00001 0.00000 0.00010 0.00010 2.33618 A27 1.95721 -0.00001 0.00000 -0.00006 -0.00006 1.95715 A28 1.98745 -0.00001 0.00000 -0.00004 -0.00004 1.98741 A29 2.26727 0.00001 0.00000 0.00001 0.00001 2.26728 A30 2.02452 0.00000 0.00000 -0.00004 -0.00004 2.02448 A31 1.98993 0.00000 0.00000 0.00003 0.00003 1.98996 A32 2.03679 0.00000 0.00000 0.00003 0.00003 2.03682 A33 2.15878 0.00000 0.00000 -0.00002 -0.00002 2.15876 A34 2.08710 0.00000 0.00000 -0.00001 -0.00001 2.08709 A35 2.06016 0.00000 0.00000 -0.00001 -0.00001 2.06014 A36 2.13659 0.00000 0.00000 0.00002 0.00002 2.13660 A37 2.08611 0.00000 0.00000 -0.00001 -0.00001 2.08611 A38 2.09920 0.00000 0.00000 0.00001 0.00001 2.09920 A39 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 A40 2.11690 0.00000 0.00000 -0.00001 -0.00001 2.11689 A41 2.09387 0.00000 0.00000 0.00000 0.00000 2.09386 A42 2.09478 0.00000 0.00000 -0.00002 -0.00002 2.09476 A43 2.09453 0.00000 0.00000 0.00002 0.00002 2.09456 A44 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A45 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 A46 2.09334 0.00000 0.00000 -0.00001 -0.00001 2.09333 A47 2.09413 0.00000 0.00000 0.00001 0.00001 2.09413 A48 2.09614 0.00000 0.00000 0.00000 0.00000 2.09613 A49 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A50 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A51 2.09686 0.00000 0.00000 0.00002 0.00002 2.09689 A52 2.08863 0.00000 0.00000 -0.00002 -0.00002 2.08861 A53 1.83541 0.00000 0.00000 0.00001 0.00001 1.83542 D1 0.33580 0.00000 0.00000 -0.00016 -0.00016 0.33565 D2 2.40702 0.00000 0.00000 -0.00017 -0.00017 2.40685 D3 -1.72827 0.00000 0.00000 -0.00017 -0.00017 -1.72844 D4 -0.33435 0.00000 0.00000 0.00017 0.00017 -0.33418 D5 -2.40659 0.00000 0.00000 0.00020 0.00020 -2.40639 D6 1.73250 0.00000 0.00000 0.00020 0.00020 1.73270 D7 -0.21090 0.00000 0.00000 0.00008 0.00008 -0.21082 D8 2.97918 0.00000 0.00000 0.00010 0.00010 2.97928 D9 -3.09324 0.00000 0.00000 -0.00001 -0.00001 -3.09325 D10 0.00352 0.00000 0.00000 0.00002 0.00002 0.00354 D11 0.00386 0.00000 0.00000 -0.00002 -0.00002 0.00384 D12 3.10062 0.00000 0.00000 0.00001 0.00001 3.10063 D13 3.11358 0.00000 0.00000 -0.00001 -0.00001 3.11357 D14 -0.03622 0.00000 0.00000 -0.00001 -0.00001 -0.03624 D15 0.02587 0.00000 0.00000 0.00001 0.00001 0.02588 D16 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12392 D17 -0.01973 0.00000 0.00000 0.00003 0.00003 -0.01970 D18 3.11319 0.00000 0.00000 0.00001 0.00001 3.11320 D19 -3.10697 0.00000 0.00000 -0.00001 -0.00001 -3.10698 D20 0.02595 0.00000 0.00000 -0.00003 -0.00003 0.02592 D21 0.20528 0.00000 0.00000 -0.00012 -0.00012 0.20516 D22 -2.98533 0.00000 0.00000 -0.00009 -0.00009 -2.98542 D23 0.00551 0.00000 0.00000 -0.00002 -0.00002 0.00549 D24 3.13132 0.00000 0.00000 -0.00005 -0.00005 3.13127 D25 -3.12740 0.00000 0.00000 0.00000 0.00000 -3.12740 D26 -0.00159 0.00000 0.00000 -0.00003 -0.00003 -0.00161 D27 0.02403 0.00000 0.00000 0.00000 0.00000 0.02404 D28 3.14034 0.00000 0.00000 0.00007 0.00007 3.14041 D29 -3.10184 0.00000 0.00000 0.00003 0.00003 -3.10181 D30 0.01447 0.00000 0.00000 0.00010 0.00010 0.01457 D31 -0.03909 0.00000 0.00000 0.00000 0.00000 -0.03909 D32 3.11074 0.00000 0.00000 0.00000 0.00000 3.11075 D33 3.12546 0.00000 0.00000 -0.00006 -0.00006 3.12539 D34 -0.00790 0.00000 0.00000 -0.00006 -0.00006 -0.00796 D35 0.47685 0.00000 0.00000 -0.00027 -0.00027 0.47658 D36 -2.74653 0.00000 0.00000 -0.00026 -0.00026 -2.74678 D37 -2.68909 0.00000 0.00000 -0.00020 -0.00020 -2.68930 D38 0.37072 0.00000 0.00000 -0.00019 -0.00019 0.37053 D39 -0.02022 0.00000 0.00000 0.00000 0.00000 -0.02022 D40 3.05904 0.00000 0.00000 -0.00003 -0.00003 3.05901 D41 -3.07897 0.00000 0.00000 -0.00002 -0.00002 -3.07899 D42 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D43 2.52954 0.00000 0.00000 0.00030 0.00030 2.52984 D44 -0.64657 0.00000 0.00000 0.00036 0.00036 -0.64621 D45 -0.55071 0.00000 0.00000 0.00032 0.00032 -0.55039 D46 2.55636 0.00000 0.00000 0.00038 0.00038 2.55674 D47 2.80747 0.00000 0.00000 -0.00001 -0.00001 2.80747 D48 -0.36187 0.00000 0.00000 -0.00002 -0.00002 -0.36189 D49 -0.30109 0.00000 0.00000 -0.00006 -0.00006 -0.30115 D50 2.81275 0.00000 0.00000 -0.00007 -0.00007 2.81268 D51 3.12871 0.00000 0.00000 -0.00002 -0.00002 3.12869 D52 -0.01319 0.00000 0.00000 0.00001 0.00001 -0.01318 D53 0.01404 0.00000 0.00000 -0.00001 -0.00001 0.01403 D54 -3.12786 0.00000 0.00000 0.00002 0.00002 -3.12784 D55 -3.11535 0.00000 0.00000 0.00003 0.00003 -3.11532 D56 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D57 -0.00191 0.00000 0.00000 0.00002 0.00002 -0.00189 D58 3.11331 0.00000 0.00000 0.00002 0.00002 3.11333 D59 -0.01345 0.00000 0.00000 0.00000 0.00000 -0.01345 D60 3.13010 0.00000 0.00000 0.00000 0.00000 3.13010 D61 3.12845 0.00000 0.00000 -0.00003 -0.00003 3.12843 D62 -0.01118 0.00000 0.00000 -0.00003 -0.00003 -0.01120 D63 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D64 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13777 D65 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D66 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D67 0.01141 0.00000 0.00000 0.00001 0.00001 0.01142 D68 -3.12962 0.00000 0.00000 0.00001 0.00001 -3.12961 D69 -3.13331 0.00000 0.00000 0.00001 0.00001 -3.13330 D70 0.00884 0.00000 0.00000 0.00001 0.00001 0.00886 D71 -0.01077 0.00000 0.00000 -0.00002 -0.00002 -0.01079 D72 -3.12612 0.00000 0.00000 -0.00002 -0.00002 -3.12613 D73 3.13026 0.00000 0.00000 -0.00003 -0.00003 3.13024 D74 0.01492 0.00000 0.00000 -0.00002 -0.00002 0.01489 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-3.553078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 -DE/DX = 0.0 ! ! R2 R(1,29) 1.4243 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,31) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.37 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3663 -DE/DX = 0.0 ! ! R8 R(4,5) 1.372 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3652 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,27) 1.0779 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4145 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4674 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3426 -DE/DX = 0.0 ! ! R18 R(10,26) 1.0881 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4827 -DE/DX = 0.0 ! ! R20 R(11,25) 1.0844 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5012 -DE/DX = 0.0 ! ! R22 R(12,24) 1.2137 -DE/DX = 0.0 ! ! R23 R(13,14) 1.394 -DE/DX = 0.0 ! ! R24 R(13,18) 1.3932 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3848 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0826 -DE/DX = 0.0 ! ! R27 R(15,16) 1.391 -DE/DX = 0.0 ! ! R28 R(15,22) 1.0827 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3879 -DE/DX = 0.0 ! ! R30 R(16,21) 1.0832 -DE/DX = 0.0 ! ! R31 R(17,18) 1.3886 -DE/DX = 0.0 ! ! R32 R(17,20) 1.0826 -DE/DX = 0.0 ! ! R33 R(18,19) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,29) 107.2813 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.5162 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.3862 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.425 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.1413 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.0172 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.2867 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.7928 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.8622 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.6859 -DE/DX = 0.0 ! ! A12 A(3,4,29) 109.3637 -DE/DX = 0.0 ! ! A13 A(5,4,29) 128.891 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.3121 -DE/DX = 0.0 ! ! A15 A(4,5,28) 121.2972 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.3888 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6607 -DE/DX = 0.0 ! ! A18 A(5,6,27) 119.3638 -DE/DX = 0.0 ! ! A19 A(7,6,27) 118.9694 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.5952 -DE/DX = 0.0 ! ! A21 A(6,7,10) 124.942 -DE/DX = 0.0 ! ! A22 A(8,7,10) 115.4483 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.8458 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.9125 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.24 -DE/DX = 0.0 ! ! A26 A(7,10,11) 133.8476 -DE/DX = 0.0 ! ! A27 A(7,10,26) 112.14 -DE/DX = 0.0 ! ! A28 A(11,10,26) 113.8725 -DE/DX = 0.0 ! ! A29 A(10,11,12) 129.905 -DE/DX = 0.0 ! ! A30 A(10,11,25) 115.9962 -DE/DX = 0.0 ! ! A31 A(12,11,25) 114.0147 -DE/DX = 0.0 ! ! A32 A(11,12,13) 116.6995 -DE/DX = 0.0 ! ! A33 A(11,12,24) 123.6892 -DE/DX = 0.0 ! ! A34 A(13,12,24) 119.5822 -DE/DX = 0.0 ! ! A35 A(12,13,14) 118.0382 -DE/DX = 0.0 ! ! A36 A(12,13,18) 122.4175 -DE/DX = 0.0 ! ! A37 A(14,13,18) 119.5254 -DE/DX = 0.0 ! ! A38 A(13,14,15) 120.275 -DE/DX = 0.0 ! ! A39 A(13,14,23) 118.4356 -DE/DX = 0.0 ! ! A40 A(15,14,23) 121.2893 -DE/DX = 0.0 ! ! A41 A(14,15,16) 119.9697 -DE/DX = 0.0 ! ! A42 A(14,15,22) 120.0221 -DE/DX = 0.0 ! ! A43 A(16,15,22) 120.008 -DE/DX = 0.0 ! ! A44 A(15,16,17) 120.0657 -DE/DX = 0.0 ! ! A45 A(15,16,21) 119.9944 -DE/DX = 0.0 ! ! A46 A(17,16,21) 119.9397 -DE/DX = 0.0 ! ! A47 A(16,17,18) 119.9847 -DE/DX = 0.0 ! ! A48 A(16,17,20) 120.0999 -DE/DX = 0.0 ! ! A49 A(18,17,20) 119.9154 -DE/DX = 0.0 ! ! A50 A(13,18,17) 120.1717 -DE/DX = 0.0 ! ! A51 A(13,18,19) 120.1413 -DE/DX = 0.0 ! ! A52 A(17,18,19) 119.6699 -DE/DX = 0.0 ! ! A53 A(1,29,4) 105.1611 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 19.24 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 137.912 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -99.0227 -DE/DX = 0.0 ! ! D4 D(2,1,29,4) -19.1566 -DE/DX = 0.0 ! ! D5 D(30,1,29,4) -137.8874 -DE/DX = 0.0 ! ! D6 D(31,1,29,4) 99.2649 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -12.0835 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 170.6945 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -177.2294 -DE/DX = 0.0 ! ! D10 D(2,3,4,29) 0.2018 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.2213 -DE/DX = 0.0 ! ! D12 D(8,3,4,29) 177.6526 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 178.3949 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -2.0755 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 1.4825 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -178.9878 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.1303 -DE/DX = 0.0 ! ! D18 D(3,4,5,28) 178.3726 -DE/DX = 0.0 ! ! D19 D(29,4,5,6) -178.0162 -DE/DX = 0.0 ! ! D20 D(29,4,5,28) 1.4867 -DE/DX = 0.0 ! ! D21 D(3,4,29,1) 11.7616 -DE/DX = 0.0 ! ! D22 D(5,4,29,1) -171.0469 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3155 -DE/DX = 0.0 ! ! D24 D(4,5,6,27) 179.4115 -DE/DX = 0.0 ! ! D25 D(28,5,6,7) -179.1869 -DE/DX = 0.0 ! ! D26 D(28,5,6,27) -0.0909 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.377 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9283 -DE/DX = 0.0 ! ! D29 D(27,6,7,8) -177.7224 -DE/DX = 0.0 ! ! D30 D(27,6,7,10) 0.8288 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.2397 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 178.2323 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.0755 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.4525 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 27.3214 -DE/DX = 0.0 ! ! D36 D(6,7,10,26) -157.3644 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -154.0737 -DE/DX = 0.0 ! ! D38 D(8,7,10,26) 21.2405 -DE/DX = 0.0 ! ! D39 D(7,10,11,12) -1.1584 -DE/DX = 0.0 ! ! D40 D(7,10,11,25) 175.2699 -DE/DX = 0.0 ! ! D41 D(26,10,11,12) -176.412 -DE/DX = 0.0 ! ! D42 D(26,10,11,25) 0.0163 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 144.9321 -DE/DX = 0.0 ! ! D44 D(10,11,12,24) -37.0459 -DE/DX = 0.0 ! ! D45 D(25,11,12,13) -31.5535 -DE/DX = 0.0 ! ! D46 D(25,11,12,24) 146.4686 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 160.8564 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) -20.7336 -DE/DX = 0.0 ! ! D49 D(24,12,13,14) -17.2512 -DE/DX = 0.0 ! ! D50 D(24,12,13,18) 161.1588 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 179.262 -DE/DX = 0.0 ! ! D52 D(12,13,14,23) -0.7555 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) 0.8045 -DE/DX = 0.0 ! ! D54 D(18,13,14,23) -179.213 -DE/DX = 0.0 ! ! D55 D(12,13,18,17) -178.4965 -DE/DX = 0.0 ! ! D56 D(12,13,18,19) -0.0075 -DE/DX = 0.0 ! ! D57 D(14,13,18,17) -0.1094 -DE/DX = 0.0 ! ! D58 D(14,13,18,19) 178.3797 -DE/DX = 0.0 ! ! D59 D(13,14,15,16) -0.7708 -DE/DX = 0.0 ! ! D60 D(13,14,15,22) 179.3417 -DE/DX = 0.0 ! ! D61 D(23,14,15,16) 179.2472 -DE/DX = 0.0 ! ! D62 D(23,14,15,22) -0.6403 -DE/DX = 0.0 ! ! D63 D(14,15,16,17) 0.0391 -DE/DX = 0.0 ! ! D64 D(14,15,16,21) -179.7814 -DE/DX = 0.0 ! ! D65 D(22,15,16,17) 179.9267 -DE/DX = 0.0 ! ! D66 D(22,15,16,21) 0.1061 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) 0.654 -DE/DX = 0.0 ! ! D68 D(15,16,17,20) -179.314 -DE/DX = 0.0 ! ! D69 D(21,16,17,18) -179.5253 -DE/DX = 0.0 ! ! D70 D(21,16,17,20) 0.5067 -DE/DX = 0.0 ! ! D71 D(16,17,18,13) -0.6172 -DE/DX = 0.0 ! ! D72 D(16,17,18,19) -179.1134 -DE/DX = 0.0 ! ! D73 D(20,17,18,13) 179.3509 -DE/DX = 0.0 ! ! 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