Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123011/Gau-1400605.inp" -scrdir="/scratch/webmo-1704971/123011/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1400606. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; --------------------- C15H12O2 C1 keto-enol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 C 16 B17 1 A16 2 D15 0 C 18 B18 16 A17 1 D16 0 C 19 B19 18 A18 16 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 16 A21 1 D20 0 H 23 B23 18 A22 16 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 22 A24 23 D23 0 H 20 B26 21 A25 22 D24 0 H 19 B27 18 A26 16 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.37798 B2 1.47736 B3 1.40312 B4 1.38863 B5 1.39206 B6 1.39475 B7 1.40217 B8 1.08425 B9 1.08459 B10 1.08361 B11 1.08511 B12 1.08181 B13 1.32469 B14 1.01788 B15 1.43568 B16 1.25655 B17 1.49513 B18 1.40013 B19 1.38945 B20 1.3926 B21 1.39336 B22 1.40113 B23 1.0823 B24 1.08477 B25 1.08371 B26 1.08429 B27 1.0833 B28 1.07807 A1 124.70607 A2 119.18294 A3 120.61206 A4 120.15199 A5 119.74329 A6 118.69665 A7 120.54848 A8 119.57819 A9 120.14733 A10 120.17831 A11 120.29756 A12 114.68844 A13 105.26193 A14 120.45892 A15 120.70899 A16 121.03686 A17 123.24304 A18 120.54916 A19 120.12809 A20 119.82041 A21 117.99435 A22 118.37014 A23 119.84204 A24 120.1176 A25 120.17377 A26 120.75856 A27 119.32934 D1 173.74992 D2 179.9641 D3 -0.02999 D4 0.22437 D5 0.03576 D6 179.40875 D7 179.74073 D8 179.97385 D9 179.98972 D10 179.76968 D11 -6.18326 D12 179.33712 D13 179.59904 D14 0.98333 D15 -178.88006 D16 5.28233 D17 179.69343 D18 -0.21904 D19 0.00082 D20 -175.44961 D21 0.3734 D22 -179.69947 D23 179.96976 D24 179.62662 D25 0.08128 D26 -1.49728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.378 estimate D2E/DX2 ! ! R2 R(1,16) 1.4357 estimate D2E/DX2 ! ! R3 R(1,29) 1.0781 estimate D2E/DX2 ! ! R4 R(2,3) 1.4774 estimate D2E/DX2 ! ! R5 R(2,14) 1.3247 estimate D2E/DX2 ! ! R6 R(3,4) 1.4031 estimate D2E/DX2 ! ! R7 R(3,8) 1.4022 estimate D2E/DX2 ! ! R8 R(4,5) 1.3886 estimate D2E/DX2 ! ! R9 R(4,13) 1.0818 estimate D2E/DX2 ! ! R10 R(5,6) 1.3921 estimate D2E/DX2 ! ! R11 R(5,12) 1.0851 estimate D2E/DX2 ! ! R12 R(6,7) 1.3947 estimate D2E/DX2 ! ! R13 R(6,11) 1.0836 estimate D2E/DX2 ! ! R14 R(7,8) 1.3871 estimate D2E/DX2 ! ! R15 R(7,10) 1.0846 estimate D2E/DX2 ! ! R16 R(8,9) 1.0843 estimate D2E/DX2 ! ! R17 R(14,15) 1.0179 estimate D2E/DX2 ! ! R18 R(16,17) 1.2566 estimate D2E/DX2 ! ! R19 R(16,18) 1.4951 estimate D2E/DX2 ! ! R20 R(18,19) 1.4001 estimate D2E/DX2 ! ! R21 R(18,23) 1.4011 estimate D2E/DX2 ! ! R22 R(19,20) 1.3894 estimate D2E/DX2 ! ! R23 R(19,28) 1.0833 estimate D2E/DX2 ! ! R24 R(20,21) 1.3926 estimate D2E/DX2 ! ! R25 R(20,27) 1.0843 estimate D2E/DX2 ! ! R26 R(21,22) 1.3934 estimate D2E/DX2 ! ! R27 R(21,26) 1.0837 estimate D2E/DX2 ! ! R28 R(22,23) 1.3872 estimate D2E/DX2 ! ! R29 R(22,25) 1.0848 estimate D2E/DX2 ! ! R30 R(23,24) 1.0823 estimate D2E/DX2 ! ! A1 A(2,1,16) 120.4589 estimate D2E/DX2 ! ! A2 A(2,1,29) 119.3293 estimate D2E/DX2 ! ! A3 A(16,1,29) 120.2026 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7061 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.6055 estimate D2E/DX2 ! ! A6 A(3,2,14) 114.6884 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1829 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.1204 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.6966 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6121 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.0901 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.2976 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.152 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6693 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1783 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.7433 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.1473 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.1089 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.229 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.1891 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.5782 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.5656 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.5485 estimate D2E/DX2 ! ! A24 A(7,8,9) 118.885 estimate D2E/DX2 ! ! A25 A(2,14,15) 105.2619 estimate D2E/DX2 ! ! A26 A(1,16,17) 120.709 estimate D2E/DX2 ! ! A27 A(1,16,18) 121.0369 estimate D2E/DX2 ! ! A28 A(17,16,18) 118.254 estimate D2E/DX2 ! ! A29 A(16,18,19) 123.243 estimate D2E/DX2 ! ! A30 A(16,18,23) 117.9944 estimate D2E/DX2 ! ! A31 A(19,18,23) 118.7587 estimate D2E/DX2 ! ! A32 A(18,19,20) 120.5492 estimate D2E/DX2 ! ! A33 A(18,19,28) 120.7586 estimate D2E/DX2 ! ! A34 A(20,19,28) 118.6912 estimate D2E/DX2 ! ! A35 A(19,20,21) 120.1281 estimate D2E/DX2 ! ! A36 A(19,20,27) 119.6971 estimate D2E/DX2 ! ! A37 A(21,20,27) 120.1738 estimate D2E/DX2 ! ! A38 A(20,21,22) 119.8204 estimate D2E/DX2 ! ! A39 A(20,21,26) 120.062 estimate D2E/DX2 ! ! A40 A(22,21,26) 120.1176 estimate D2E/DX2 ! ! A41 A(21,22,23) 120.0562 estimate D2E/DX2 ! ! A42 A(21,22,25) 120.1017 estimate D2E/DX2 ! ! A43 A(23,22,25) 119.842 estimate D2E/DX2 ! ! A44 A(18,23,22) 120.686 estimate D2E/DX2 ! ! A45 A(18,23,24) 118.3701 estimate D2E/DX2 ! ! A46 A(22,23,24) 120.9437 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.599 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -0.4715 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -1.4973 estimate D2E/DX2 ! ! D4 D(29,1,2,14) 178.4322 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 0.9833 estimate D2E/DX2 ! ! D6 D(2,1,16,18) -178.8801 estimate D2E/DX2 ! ! D7 D(29,1,16,17) -177.9108 estimate D2E/DX2 ! ! D8 D(29,1,16,18) 2.2259 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 173.7499 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -6.3243 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -6.1833 estimate D2E/DX2 ! ! D12 D(14,2,3,8) 173.7425 estimate D2E/DX2 ! ! D13 D(1,2,14,15) -0.5991 estimate D2E/DX2 ! ! D14 D(3,2,14,15) 179.3371 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 179.9641 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.162 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.0358 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -179.7663 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 179.8344 estimate D2E/DX2 ! ! D20 D(2,3,8,9) -0.5174 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.2395 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 179.4087 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.03 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7965 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 179.7697 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 0.0031 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.2244 estimate D2E/DX2 ! ! D28 D(4,5,6,11) 179.9739 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 179.9897 estimate D2E/DX2 ! ! D30 D(12,5,6,11) -0.2608 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.4278 estimate D2E/DX2 ! ! D32 D(5,6,7,10) -179.7265 estimate D2E/DX2 ! ! D33 D(11,6,7,8) 179.8226 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.5239 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.4377 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -179.2163 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 179.7407 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.0867 estimate D2E/DX2 ! ! D39 D(1,16,18,19) 5.2823 estimate D2E/DX2 ! ! D40 D(1,16,18,23) -175.4496 estimate D2E/DX2 ! ! D41 D(17,16,18,19) -174.5843 estimate D2E/DX2 ! ! D42 D(17,16,18,23) 4.6837 estimate D2E/DX2 ! ! D43 D(16,18,19,20) 179.6934 estimate D2E/DX2 ! ! D44 D(16,18,19,28) 0.0813 estimate D2E/DX2 ! ! D45 D(23,18,19,20) 0.4307 estimate D2E/DX2 ! ! D46 D(23,18,19,28) -179.1815 estimate D2E/DX2 ! ! D47 D(16,18,23,22) -179.7346 estimate D2E/DX2 ! ! D48 D(16,18,23,24) 0.3734 estimate D2E/DX2 ! ! D49 D(19,18,23,22) -0.4329 estimate D2E/DX2 ! ! D50 D(19,18,23,24) 179.6751 estimate D2E/DX2 ! ! D51 D(18,19,20,21) -0.219 estimate D2E/DX2 ! ! D52 D(18,19,20,27) -179.8466 estimate D2E/DX2 ! ! D53 D(28,19,20,21) 179.401 estimate D2E/DX2 ! ! D54 D(28,19,20,27) -0.2266 estimate D2E/DX2 ! ! D55 D(19,20,21,22) 0.0008 estimate D2E/DX2 ! ! D56 D(19,20,21,26) -179.9714 estimate D2E/DX2 ! ! D57 D(27,20,21,22) 179.6266 estimate D2E/DX2 ! ! D58 D(27,20,21,26) -0.3456 estimate D2E/DX2 ! ! D59 D(20,21,22,23) -0.0024 estimate D2E/DX2 ! ! D60 D(20,21,22,25) 179.9193 estimate D2E/DX2 ! ! D61 D(26,21,22,23) 179.9698 estimate D2E/DX2 ! ! D62 D(26,21,22,25) -0.1085 estimate D2E/DX2 ! ! D63 D(21,22,23,18) 0.2225 estimate D2E/DX2 ! ! D64 D(21,22,23,24) -179.8884 estimate D2E/DX2 ! ! D65 D(25,22,23,18) -179.6995 estimate D2E/DX2 ! ! D66 D(25,22,23,24) 0.1897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 152 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.377979 3 6 0 1.214511 0.000000 2.219137 4 6 0 1.083610 0.133366 3.609761 5 6 0 2.205180 0.136392 4.428526 6 6 0 3.475609 0.005903 3.874626 7 6 0 3.618258 -0.123238 2.493218 8 6 0 2.499438 -0.130815 1.673298 9 1 0 2.634763 -0.245297 0.603633 10 1 0 4.604345 -0.229798 2.054351 11 1 0 4.350796 0.008699 4.513578 12 1 0 2.086014 0.237147 5.502353 13 1 0 0.094982 0.230883 4.038035 14 8 0 -1.140152 0.001404 2.052410 15 1 0 -1.870671 0.012570 1.343688 16 6 0 -1.237517 -0.008660 -0.727776 17 8 0 -2.338327 0.002177 -0.121947 18 6 0 -1.252546 -0.033805 -2.222616 19 6 0 -0.094614 -0.158095 -2.999851 20 6 0 -0.174170 -0.181599 -4.386822 21 6 0 -1.411985 -0.085878 -5.017689 22 6 0 -2.571402 0.033630 -4.254200 23 6 0 -2.492093 0.057071 -2.869476 24 1 0 -3.383545 0.147582 -2.262446 25 1 0 -3.537865 0.109824 -4.740890 26 1 0 -1.472833 -0.104787 -6.099527 27 1 0 0.731164 -0.280879 -4.975199 28 1 0 0.879258 -0.244036 -2.533248 29 1 0 0.939556 0.024558 -0.528067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377979 0.000000 3 C 2.529744 1.477357 0.000000 4 C 3.771256 2.484522 1.403125 0.000000 5 C 4.949067 3.766598 2.425166 1.388634 0.000000 6 C 5.205057 4.279385 2.802364 2.409992 1.392057 7 C 4.395806 3.788236 2.422459 2.781538 2.410314 8 C 3.010686 2.520221 1.402173 2.413349 2.783751 9 H 2.714133 2.757128 2.164980 3.403861 3.867821 10 H 5.047094 4.659429 3.401607 3.866105 3.395113 11 H 6.269122 5.362974 3.885978 3.392188 2.151095 12 H 5.889277 4.627975 3.405182 2.144175 1.085107 13 H 4.045745 2.671746 2.148265 1.081810 2.148104 14 O 2.347837 1.324691 2.360559 2.718064 4.105533 15 H 2.303273 1.871028 3.207011 3.725246 5.113132 16 C 1.435681 2.442484 3.833642 4.921588 6.201666 17 O 2.341505 2.778049 4.254801 5.064830 6.431817 18 C 2.551477 3.812387 5.081012 6.285077 7.498168 19 C 3.005504 4.381706 5.382995 6.720130 7.781810 20 C 4.394032 5.770290 6.752785 8.101022 9.136344 21 C 5.213279 6.550240 7.699188 8.983816 10.117523 22 C 4.971062 6.191501 7.499224 8.672425 9.910401 23 C 3.801009 4.924901 6.295724 7.400809 8.679372 24 H 4.072937 4.972208 6.422498 7.378244 8.717975 25 H 5.916468 7.068883 8.428470 9.544211 10.819495 26 H 6.275703 7.621897 8.742595 10.043027 11.154634 27 H 5.036477 6.401279 7.216023 8.602172 9.527691 28 H 2.692581 4.016260 4.770441 6.157983 7.097119 29 H 1.078065 2.125178 2.761038 4.141765 5.116848 6 7 8 9 10 6 C 0.000000 7 C 1.394745 0.000000 8 C 2.411939 1.387114 0.000000 9 H 3.386668 2.133704 1.084251 0.000000 10 H 2.154762 1.084586 2.141409 2.446237 0.000000 11 H 1.083615 2.153108 3.393256 4.277494 2.483740 12 H 2.152660 3.395960 3.868847 4.952912 4.295200 13 H 3.392043 3.863332 3.391787 4.297947 4.947887 14 O 4.962433 4.780409 3.661670 4.050901 5.749148 15 H 5.915100 5.609653 4.384867 4.573086 6.518406 16 C 6.587554 5.828077 4.443524 4.101609 6.474294 17 O 7.055102 6.506590 5.161837 5.031831 7.279476 18 C 7.715788 6.780252 5.409708 4.810778 7.254932 19 C 7.748021 6.630268 5.344920 4.521306 6.901472 20 C 9.033691 7.856263 6.623882 5.727024 8.020302 21 C 10.147426 9.039826 7.750519 6.928264 9.286048 22 C 10.131384 9.157738 7.802288 7.126044 9.558167 23 C 9.005498 8.131874 6.751849 6.199884 8.642094 24 H 9.204983 8.468467 7.083578 6.677484 9.087548 25 H 11.109759 10.178248 8.811852 8.172599 10.610666 26 H 11.134768 9.987733 8.729056 7.862852 10.170224 27 H 9.270040 8.008584 6.881266 5.894771 8.026127 28 H 6.918407 5.725563 4.509194 3.594693 5.909529 29 H 5.080908 4.040477 2.702477 2.056038 4.490463 11 12 13 14 15 11 H 0.000000 12 H 2.481754 0.000000 13 H 4.288061 2.471533 0.000000 14 O 6.017301 4.729252 2.349664 0.000000 15 H 6.982469 5.744588 3.342298 1.017875 0.000000 16 C 7.661680 7.065465 4.954381 2.781909 2.166172 17 O 8.138335 7.159801 4.824805 2.482630 1.538472 18 C 8.762166 8.419890 6.409496 4.276648 3.619772 19 C 8.731616 8.786287 7.051177 5.161777 4.695726 20 C 9.986423 10.152811 8.439241 6.513856 5.979512 21 C 11.138386 11.091060 9.185718 7.075861 6.378652 22 C 11.171007 10.813107 8.712616 6.467059 5.641615 23 C 10.066626 9.543532 7.378134 5.104489 4.258978 24 H 10.283668 9.498221 7.197440 4.865405 3.912955 25 H 12.160855 11.686242 9.501671 7.204840 6.309603 26 H 12.106425 12.140261 10.263570 8.159414 7.454764 27 H 10.159847 10.577480 9.050139 7.277967 6.839883 28 H 7.859593 8.139944 6.634937 5.016625 4.760105 29 H 6.087282 6.142111 4.648136 3.314301 3.376536 16 17 18 19 20 16 C 0.000000 17 O 1.256554 0.000000 18 C 1.495126 2.364957 0.000000 19 C 2.547721 3.652706 1.400125 0.000000 20 C 3.814345 4.786074 2.422504 1.389449 0.000000 21 C 4.294153 4.983387 2.800101 2.410881 1.392602 22 C 3.770505 4.138941 2.423069 2.782917 2.410526 23 C 2.482974 2.752375 1.401128 2.410642 2.780660 24 H 2.642926 2.386495 2.139075 3.384416 3.862825 25 H 4.627172 4.773376 3.403677 3.867683 3.394810 26 H 5.377762 6.040859 3.883814 3.392686 2.150764 27 H 4.689393 5.749431 3.401892 2.144525 1.084285 28 H 2.792108 4.028380 2.164551 1.083297 2.132920 29 H 2.186466 3.303021 2.771320 2.685626 4.021551 21 22 23 24 25 21 C 0.000000 22 C 1.393358 0.000000 23 C 2.408710 1.387192 0.000000 24 H 3.396014 2.153984 1.082296 0.000000 25 H 2.152738 1.084768 2.144438 2.483531 0.000000 26 H 1.083713 2.152033 3.390917 4.293914 2.481191 27 H 2.152422 3.394952 3.864928 4.947064 4.293269 28 H 3.383379 3.865984 3.401429 4.289311 4.950745 29 H 5.069383 5.119666 4.154451 4.659657 6.148369 26 27 28 29 26 H 0.000000 27 H 2.480469 0.000000 28 H 4.274350 2.446715 0.000000 29 H 6.072686 4.462477 2.023988 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002946 -0.074145 0.016699 2 6 0 1.209786 -0.737652 -0.029359 3 6 0 2.532585 -0.080217 -0.005566 4 6 0 3.688483 -0.871470 0.075528 5 6 0 4.946844 -0.284719 0.099119 6 6 0 5.073700 1.100353 0.041634 7 6 0 3.931579 1.897218 -0.035047 8 6 0 2.673494 1.313674 -0.063026 9 1 0 1.800992 1.953240 -0.135802 10 1 0 4.022169 2.976876 -0.084635 11 1 0 6.055677 1.558161 0.060475 12 1 0 5.830671 -0.911418 0.158740 13 1 0 3.587311 -1.947765 0.116333 14 8 0 1.250244 -2.059881 -0.099230 15 1 0 0.277099 -2.358285 -0.095614 16 6 0 -1.231730 -0.805836 -0.020514 17 8 0 -1.232287 -2.061120 -0.076991 18 6 0 -2.548388 -0.097861 0.003700 19 6 0 -2.671366 1.296004 -0.044938 20 6 0 -3.924677 1.895504 -0.025449 21 6 0 -5.073719 1.111299 0.038314 22 6 0 -4.963540 -0.276990 0.082572 23 6 0 -3.712315 -0.875620 0.063085 24 1 0 -3.610096 -1.952603 0.095072 25 1 0 -5.855528 -0.892192 0.133615 26 1 0 -6.050727 1.579995 0.052991 27 1 0 -4.003937 2.976120 -0.066222 28 1 0 -1.793478 1.927882 -0.104725 29 1 0 -0.005906 1.000735 0.099029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3507054 0.2000615 0.1743542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1045.9828506046 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.26D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 7.60D-07 NBFU= 528 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495676321 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15406 -19.11357 -10.26920 -10.26529 -10.20211 Alpha occ. eigenvalues -- -10.19489 -10.19376 -10.19199 -10.19195 -10.19015 Alpha occ. eigenvalues -- -10.18954 -10.18886 -10.18819 -10.18706 -10.18506 Alpha occ. eigenvalues -- -10.18347 -10.17294 -1.08424 -1.03462 -0.87869 Alpha occ. eigenvalues -- -0.87323 -0.80514 -0.77865 -0.76687 -0.76268 Alpha occ. eigenvalues -- -0.75124 -0.67253 -0.64714 -0.62429 -0.61790 Alpha occ. eigenvalues -- -0.59268 -0.57723 -0.54538 -0.52883 -0.49944 Alpha occ. eigenvalues -- -0.49206 -0.48088 -0.46699 -0.46412 -0.44683 Alpha occ. eigenvalues -- -0.44235 -0.44032 -0.43860 -0.43552 -0.42991 Alpha occ. eigenvalues -- -0.40684 -0.38537 -0.38041 -0.37190 -0.36951 Alpha occ. eigenvalues -- -0.36727 -0.35879 -0.35392 -0.28692 -0.27338 Alpha occ. eigenvalues -- -0.27288 -0.27205 -0.26786 -0.24002 Alpha virt. eigenvalues -- -0.08956 -0.04407 -0.02745 -0.02428 -0.00767 Alpha virt. eigenvalues -- 0.00287 0.01294 0.01497 0.02215 0.02471 Alpha virt. eigenvalues -- 0.03648 0.03768 0.04153 0.04713 0.05511 Alpha virt. eigenvalues -- 0.05621 0.05656 0.06337 0.06485 0.07805 Alpha virt. eigenvalues -- 0.08046 0.08500 0.08789 0.08850 0.08972 Alpha virt. eigenvalues -- 0.10318 0.11248 0.11673 0.11754 0.12635 Alpha virt. eigenvalues -- 0.12989 0.13137 0.13579 0.13871 0.14033 Alpha virt. eigenvalues -- 0.14776 0.15187 0.15391 0.15563 0.15706 Alpha virt. eigenvalues -- 0.15993 0.16072 0.16481 0.16995 0.17375 Alpha virt. eigenvalues -- 0.17728 0.18744 0.18891 0.19167 0.19348 Alpha virt. eigenvalues -- 0.19660 0.19850 0.19946 0.20324 0.20514 Alpha virt. eigenvalues -- 0.21057 0.21368 0.21526 0.22016 0.22568 Alpha virt. eigenvalues -- 0.22848 0.22953 0.23258 0.23754 0.24395 Alpha virt. eigenvalues -- 0.24813 0.24978 0.26152 0.26370 0.26624 Alpha virt. eigenvalues -- 0.26843 0.28262 0.28491 0.28802 0.29228 Alpha virt. eigenvalues -- 0.29401 0.30478 0.30532 0.30662 0.31623 Alpha virt. eigenvalues -- 0.32186 0.32598 0.32955 0.33995 0.34263 Alpha virt. eigenvalues -- 0.35203 0.35277 0.35605 0.36580 0.37589 Alpha virt. eigenvalues -- 0.38579 0.39427 0.40521 0.41069 0.41870 Alpha virt. eigenvalues -- 0.43030 0.44426 0.46026 0.46810 0.46997 Alpha virt. eigenvalues -- 0.47870 0.48468 0.49182 0.49590 0.50382 Alpha virt. eigenvalues -- 0.50686 0.50827 0.51345 0.51573 0.52484 Alpha virt. eigenvalues -- 0.52856 0.53244 0.53581 0.54234 0.54573 Alpha virt. eigenvalues -- 0.55172 0.55660 0.55814 0.56212 0.57157 Alpha virt. eigenvalues -- 0.58243 0.58447 0.58778 0.59108 0.59750 Alpha virt. eigenvalues -- 0.60224 0.60713 0.61234 0.61609 0.62688 Alpha virt. eigenvalues -- 0.63018 0.63594 0.64048 0.64155 0.64427 Alpha virt. eigenvalues -- 0.64606 0.66522 0.66869 0.68137 0.68919 Alpha virt. eigenvalues -- 0.69284 0.69479 0.70312 0.70520 0.71238 Alpha virt. eigenvalues -- 0.72173 0.72543 0.72928 0.73776 0.75421 Alpha virt. eigenvalues -- 0.75781 0.75969 0.76750 0.77146 0.77661 Alpha virt. eigenvalues -- 0.78582 0.78642 0.79029 0.79487 0.80156 Alpha virt. eigenvalues -- 0.80465 0.80756 0.81515 0.81600 0.82323 Alpha virt. eigenvalues -- 0.82858 0.82899 0.84078 0.84662 0.85208 Alpha virt. eigenvalues -- 0.87004 0.87347 0.87577 0.87818 0.88326 Alpha virt. eigenvalues -- 0.88689 0.90430 0.91571 0.92823 0.96206 Alpha virt. eigenvalues -- 0.98890 0.99214 0.99642 1.01605 1.02497 Alpha virt. eigenvalues -- 1.02759 1.02816 1.04521 1.05375 1.06779 Alpha virt. eigenvalues -- 1.07315 1.08896 1.10127 1.10780 1.11864 Alpha virt. eigenvalues -- 1.14419 1.14521 1.16073 1.16797 1.17596 Alpha virt. eigenvalues -- 1.17895 1.18187 1.19224 1.20422 1.20514 Alpha virt. eigenvalues -- 1.21286 1.22583 1.23285 1.23828 1.24491 Alpha virt. eigenvalues -- 1.26372 1.27899 1.28263 1.29672 1.31095 Alpha virt. eigenvalues -- 1.31822 1.32360 1.32822 1.33352 1.33538 Alpha virt. eigenvalues -- 1.33942 1.34563 1.34899 1.34911 1.36798 Alpha virt. eigenvalues -- 1.37885 1.38222 1.38745 1.40591 1.44803 Alpha virt. eigenvalues -- 1.46435 1.46837 1.47867 1.48487 1.49389 Alpha virt. eigenvalues -- 1.51146 1.51918 1.53323 1.54886 1.55663 Alpha virt. eigenvalues -- 1.57219 1.57560 1.58676 1.60304 1.61722 Alpha virt. eigenvalues -- 1.62637 1.64326 1.64764 1.66309 1.66554 Alpha virt. eigenvalues -- 1.67404 1.69245 1.71773 1.73231 1.75234 Alpha virt. eigenvalues -- 1.75734 1.77095 1.77498 1.80255 1.81528 Alpha virt. eigenvalues -- 1.82966 1.85476 1.89175 1.90547 1.91669 Alpha virt. eigenvalues -- 1.94506 1.96385 1.97811 1.98308 1.99576 Alpha virt. eigenvalues -- 2.04722 2.08084 2.12198 2.14084 2.15673 Alpha virt. eigenvalues -- 2.18434 2.19111 2.22671 2.22906 2.27161 Alpha virt. eigenvalues -- 2.31892 2.33415 2.33773 2.34138 2.38998 Alpha virt. eigenvalues -- 2.40456 2.41191 2.51109 2.55899 2.58104 Alpha virt. eigenvalues -- 2.60698 2.62312 2.62819 2.63396 2.63889 Alpha virt. eigenvalues -- 2.64525 2.65609 2.65990 2.67304 2.68607 Alpha virt. eigenvalues -- 2.71129 2.72808 2.73349 2.73786 2.74079 Alpha virt. eigenvalues -- 2.75643 2.75730 2.76190 2.76388 2.78550 Alpha virt. eigenvalues -- 2.80281 2.82669 2.82873 2.83005 2.83158 Alpha virt. eigenvalues -- 2.83967 2.85855 2.86715 2.88308 2.91286 Alpha virt. eigenvalues -- 2.91995 2.96502 2.96618 2.97011 2.97490 Alpha virt. eigenvalues -- 2.98401 3.02895 3.06153 3.07874 3.08840 Alpha virt. eigenvalues -- 3.09312 3.10069 3.10575 3.10868 3.12135 Alpha virt. eigenvalues -- 3.12512 3.13822 3.14976 3.18187 3.19912 Alpha virt. eigenvalues -- 3.21328 3.21557 3.23330 3.24140 3.25556 Alpha virt. eigenvalues -- 3.28049 3.28594 3.28654 3.28952 3.29222 Alpha virt. eigenvalues -- 3.30043 3.31109 3.31370 3.32659 3.34529 Alpha virt. eigenvalues -- 3.36836 3.37501 3.39017 3.40197 3.40756 Alpha virt. eigenvalues -- 3.41967 3.43002 3.44681 3.46501 3.46855 Alpha virt. eigenvalues -- 3.48037 3.48317 3.50511 3.50807 3.51098 Alpha virt. eigenvalues -- 3.53080 3.54543 3.56263 3.57412 3.57824 Alpha virt. eigenvalues -- 3.58220 3.58462 3.58700 3.59212 3.60330 Alpha virt. eigenvalues -- 3.60629 3.62504 3.62829 3.64247 3.64745 Alpha virt. eigenvalues -- 3.65625 3.67206 3.67882 3.70540 3.70818 Alpha virt. eigenvalues -- 3.73144 3.74050 3.75824 3.76249 3.76504 Alpha virt. eigenvalues -- 3.76948 3.77090 3.79929 3.81298 3.82166 Alpha virt. eigenvalues -- 3.83743 3.86062 3.86758 3.87464 3.90887 Alpha virt. eigenvalues -- 3.91430 3.91807 3.92536 3.94377 3.94848 Alpha virt. eigenvalues -- 3.95179 3.97371 3.98742 4.00212 4.05353 Alpha virt. eigenvalues -- 4.07782 4.12430 4.12928 4.15545 4.16407 Alpha virt. eigenvalues -- 4.23547 4.25278 4.44099 4.48709 4.53152 Alpha virt. eigenvalues -- 4.53310 4.59795 4.62100 4.67005 4.74795 Alpha virt. eigenvalues -- 4.81438 4.82070 4.91617 5.01794 5.08615 Alpha virt. eigenvalues -- 5.15389 5.28836 5.29555 5.44807 5.66851 Alpha virt. eigenvalues -- 5.94419 6.10536 6.79724 6.90133 6.96869 Alpha virt. eigenvalues -- 7.03974 7.05847 7.10025 7.30215 7.33973 Alpha virt. eigenvalues -- 7.35988 7.50933 23.65894 23.69695 23.91727 Alpha virt. eigenvalues -- 23.94226 23.99147 23.99946 24.02945 24.05021 Alpha virt. eigenvalues -- 24.06331 24.12819 24.13965 24.14229 24.15482 Alpha virt. eigenvalues -- 24.20522 24.24596 50.02549 50.09898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.840969 1.474528 -2.475514 -0.926827 -0.033581 -0.169384 2 C 1.474528 7.860106 -0.445506 -0.149841 -0.456541 -0.140674 3 C -2.475514 -0.445506 8.576634 0.461347 0.384011 -0.364678 4 C -0.926827 -0.149841 0.461347 10.505303 -2.040761 0.606648 5 C -0.033581 -0.456541 0.384011 -2.040761 7.173259 0.159243 6 C -0.169384 -0.140674 -0.364678 0.606648 0.159243 5.425068 7 C 0.525535 0.268650 -0.683417 -0.844993 0.417560 0.055426 8 C 0.256882 0.307007 -0.380165 -1.332787 -0.139644 0.274659 9 H -0.015021 0.008459 -0.039707 0.029584 -0.009187 0.024353 10 H 0.001676 0.000422 0.030625 -0.000214 0.015977 -0.065904 11 H 0.000423 0.000312 0.002681 0.014629 -0.062816 0.423298 12 H 0.000663 0.008396 0.012964 -0.030742 0.407844 -0.072617 13 H 0.006568 -0.011481 -0.056122 0.431344 -0.063068 0.025108 14 O -0.192842 0.357252 -0.059395 -0.036555 0.071384 -0.004658 15 H 0.045268 -0.024312 -0.031550 0.000541 -0.002710 -0.000928 16 C 0.608716 -1.716891 0.103134 -0.774131 0.317818 -0.085337 17 O -0.042388 -0.280536 -0.054061 -0.016388 0.006969 -0.000597 18 C -3.422674 -0.742069 0.034396 -0.243463 0.094363 -0.024332 19 C 0.361741 0.231671 0.254649 0.085200 -0.011285 0.004606 20 C 0.175574 0.246706 0.025375 0.013766 -0.002107 0.002044 21 C -0.100783 -0.081594 -0.022072 -0.002649 0.000106 -0.000151 22 C -0.365826 0.162370 0.073990 0.003580 0.000609 0.000134 23 C -0.713443 -1.014161 -0.319768 -0.083521 0.010416 -0.004264 24 H 0.018225 0.001023 0.000291 0.000026 -0.000024 0.000004 25 H 0.000815 -0.000021 -0.000010 0.000000 0.000000 -0.000000 26 H 0.000579 0.000073 0.000017 0.000001 -0.000000 0.000000 27 H 0.002452 0.000422 0.000112 0.000002 -0.000001 0.000001 28 H -0.003296 -0.019954 -0.008457 -0.001916 -0.000194 -0.000030 29 H 0.282309 -0.074252 0.011218 0.002904 0.007152 -0.003086 7 8 9 10 11 12 1 C 0.525535 0.256882 -0.015021 0.001676 0.000423 0.000663 2 C 0.268650 0.307007 0.008459 0.000422 0.000312 0.008396 3 C -0.683417 -0.380165 -0.039707 0.030625 0.002681 0.012964 4 C -0.844993 -1.332787 0.029584 -0.000214 0.014629 -0.030742 5 C 0.417560 -0.139644 -0.009187 0.015977 -0.062816 0.407844 6 C 0.055426 0.274659 0.024353 -0.065904 0.423298 -0.072617 7 C 8.249175 -2.114132 -0.093730 0.381989 -0.052687 0.019973 8 C -2.114132 9.630565 0.440597 -0.026685 0.010909 -0.008415 9 H -0.093730 0.440597 0.598267 -0.006199 -0.000432 0.000111 10 H 0.381989 -0.026685 -0.006199 0.585785 -0.005455 -0.000395 11 H -0.052687 0.010909 -0.000432 -0.005455 0.583843 -0.005659 12 H 0.019973 -0.008415 0.000111 -0.000395 -0.005659 0.582663 13 H -0.004038 0.012939 -0.000449 0.000086 -0.000347 -0.005582 14 O -0.037810 -0.096444 -0.000370 0.000034 0.000010 0.000029 15 H 0.006644 0.003750 0.000145 -0.000001 0.000000 0.000001 16 C 0.170422 -0.093123 -0.021552 0.000355 0.000054 -0.000210 17 O 0.004612 0.022152 0.000059 0.000001 -0.000000 0.000001 18 C 0.010309 0.109472 -0.007675 0.000084 0.000016 -0.000023 19 C -0.007533 -0.143460 0.001499 -0.000086 -0.000006 -0.000002 20 C 0.025963 0.013956 0.001746 -0.000019 -0.000000 -0.000000 21 C 0.002633 0.002919 -0.000077 0.000000 0.000000 -0.000000 22 C -0.004220 -0.010437 -0.000117 -0.000000 -0.000000 -0.000000 23 C 0.025730 0.085149 -0.001512 0.000001 0.000001 -0.000000 24 H -0.000041 -0.000189 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000006 0.000000 0.000000 -0.000000 0.000000 27 H -0.000034 -0.000121 -0.000001 0.000000 -0.000000 -0.000000 28 H 0.001922 0.002347 -0.000020 -0.000001 0.000000 -0.000000 29 H 0.006848 -0.016276 0.003618 -0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.006568 -0.192842 0.045268 0.608716 -0.042388 -3.422674 2 C -0.011481 0.357252 -0.024312 -1.716891 -0.280536 -0.742069 3 C -0.056122 -0.059395 -0.031550 0.103134 -0.054061 0.034396 4 C 0.431344 -0.036555 0.000541 -0.774131 -0.016388 -0.243463 5 C -0.063068 0.071384 -0.002710 0.317818 0.006969 0.094363 6 C 0.025108 -0.004658 -0.000928 -0.085337 -0.000597 -0.024332 7 C -0.004038 -0.037810 0.006644 0.170422 0.004612 0.010309 8 C 0.012939 -0.096444 0.003750 -0.093123 0.022152 0.109472 9 H -0.000449 -0.000370 0.000145 -0.021552 0.000059 -0.007675 10 H 0.000086 0.000034 -0.000001 0.000355 0.000001 0.000084 11 H -0.000347 0.000010 0.000000 0.000054 -0.000000 0.000016 12 H -0.005582 0.000029 0.000001 -0.000210 0.000001 -0.000023 13 H 0.539169 0.006240 -0.000648 -0.001329 0.000287 0.000498 14 O 0.006240 8.333519 0.205818 -0.028900 -0.009525 0.051565 15 H -0.000648 0.205818 0.242446 0.000432 0.083786 -0.016196 16 C -0.001329 -0.028900 0.000432 8.035253 0.550363 -0.659085 17 O 0.000287 -0.009525 0.083786 0.550363 8.413859 0.021146 18 C 0.000498 0.051565 -0.016196 -0.659085 0.021146 10.440898 19 C -0.000301 0.025303 -0.002989 0.603748 -0.153712 -0.979362 20 C -0.000039 0.000996 0.001808 0.007296 -0.039214 -0.274123 21 C 0.000003 -0.000192 0.000291 -0.095316 -0.004785 -0.504011 22 C -0.000010 0.006941 -0.005547 -0.627332 0.035861 0.929446 23 C 0.000114 -0.018399 0.016163 -0.218973 0.041763 0.213059 24 H -0.000000 0.000275 -0.000389 0.015964 0.007485 -0.061036 25 H 0.000000 0.000001 -0.000000 0.007076 0.000088 0.016646 26 H -0.000000 -0.000000 0.000000 0.000658 0.000009 0.002628 27 H -0.000000 0.000001 -0.000000 0.001613 0.000017 0.025668 28 H -0.000000 -0.000063 0.000039 0.012377 -0.000110 -0.056864 29 H 0.000052 0.011750 -0.001238 -0.013728 0.008083 0.084975 19 20 21 22 23 24 1 C 0.361741 0.175574 -0.100783 -0.365826 -0.713443 0.018225 2 C 0.231671 0.246706 -0.081594 0.162370 -1.014161 0.001023 3 C 0.254649 0.025375 -0.022072 0.073990 -0.319768 0.000291 4 C 0.085200 0.013766 -0.002649 0.003580 -0.083521 0.000026 5 C -0.011285 -0.002107 0.000106 0.000609 0.010416 -0.000024 6 C 0.004606 0.002044 -0.000151 0.000134 -0.004264 0.000004 7 C -0.007533 0.025963 0.002633 -0.004220 0.025730 -0.000041 8 C -0.143460 0.013956 0.002919 -0.010437 0.085149 -0.000189 9 H 0.001499 0.001746 -0.000077 -0.000117 -0.001512 -0.000000 10 H -0.000086 -0.000019 0.000000 -0.000000 0.000001 0.000000 11 H -0.000006 -0.000000 0.000000 -0.000000 0.000001 -0.000000 12 H -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000301 -0.000039 0.000003 -0.000010 0.000114 -0.000000 14 O 0.025303 0.000996 -0.000192 0.006941 -0.018399 0.000275 15 H -0.002989 0.001808 0.000291 -0.005547 0.016163 -0.000389 16 C 0.603748 0.007296 -0.095316 -0.627332 -0.218973 0.015964 17 O -0.153712 -0.039214 -0.004785 0.035861 0.041763 0.007485 18 C -0.979362 -0.274123 -0.504011 0.929446 0.213059 -0.061036 19 C 9.022310 -1.144771 0.087265 0.068175 -1.955588 0.029627 20 C -1.144771 7.331592 0.209242 0.298238 -0.785043 -0.008608 21 C 0.087265 0.209242 5.380041 0.142526 0.719252 0.023639 22 C 0.068175 0.298238 0.142526 7.019922 -1.773261 -0.092958 23 C -1.955588 -0.785043 0.719252 -1.773261 11.047940 0.414345 24 H 0.029627 -0.008608 0.023639 -0.092958 0.414345 0.534180 25 H -0.005912 0.018447 -0.075063 0.413275 -0.038263 -0.005433 26 H 0.012532 -0.053732 0.422719 -0.062629 0.013366 -0.000334 27 H -0.026251 0.385636 -0.065337 0.018303 -0.004743 0.000093 28 H 0.455338 -0.111704 0.023244 -0.005792 0.027842 -0.000431 29 H -0.028682 0.003800 -0.001176 0.002102 0.019477 0.000002 25 26 27 28 29 1 C 0.000815 0.000579 0.002452 -0.003296 0.282309 2 C -0.000021 0.000073 0.000422 -0.019954 -0.074252 3 C -0.000010 0.000017 0.000112 -0.008457 0.011218 4 C 0.000000 0.000001 0.000002 -0.001916 0.002904 5 C 0.000000 -0.000000 -0.000001 -0.000194 0.007152 6 C -0.000000 0.000000 0.000001 -0.000030 -0.003086 7 C 0.000000 -0.000000 -0.000034 0.001922 0.006848 8 C -0.000001 -0.000006 -0.000121 0.002347 -0.016276 9 H -0.000000 0.000000 -0.000001 -0.000020 0.003618 10 H -0.000000 0.000000 0.000000 -0.000001 -0.000010 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000052 14 O 0.000001 -0.000000 0.000001 -0.000063 0.011750 15 H -0.000000 0.000000 -0.000000 0.000039 -0.001238 16 C 0.007076 0.000658 0.001613 0.012377 -0.013728 17 O 0.000088 0.000009 0.000017 -0.000110 0.008083 18 C 0.016646 0.002628 0.025668 -0.056864 0.084975 19 C -0.005912 0.012532 -0.026251 0.455338 -0.028682 20 C 0.018447 -0.053732 0.385636 -0.111704 0.003800 21 C -0.075063 0.422719 -0.065337 0.023244 -0.001176 22 C 0.413275 -0.062629 0.018303 -0.005792 0.002102 23 C -0.038263 0.013366 -0.004743 0.027842 0.019477 24 H -0.005433 -0.000334 0.000093 -0.000431 0.000002 25 H 0.584334 -0.005659 -0.000399 0.000119 -0.000000 26 H -0.005659 0.585618 -0.005523 -0.000443 -0.000002 27 H -0.000399 -0.005523 0.587724 -0.006059 -0.000043 28 H 0.000119 -0.000443 -0.006059 0.606275 0.001115 29 H -0.000000 -0.000002 -0.000043 0.001115 0.620810 Mulliken charges: 1 1 C -0.141341 2 C 0.230437 3 C 0.968979 4 C 0.329915 5 C -0.244791 6 C -0.063952 7 C -0.330754 8 C -0.811417 9 H 0.087612 10 H 0.087934 11 H 0.091227 12 H 0.091001 13 H 0.121005 14 O -0.585965 15 H 0.479378 16 C -0.099370 17 O -0.595225 18 C 0.955746 19 C -0.783725 20 C -0.342825 21 C -0.060673 22 C -0.227341 23 C 0.296321 24 H 0.124265 25 H 0.089963 26 H 0.090129 27 H 0.086468 28 H 0.084719 29 H 0.072280 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069061 2 C 0.230437 3 C 0.968979 4 C 0.450920 5 C -0.153790 6 C 0.027275 7 C -0.242819 8 C -0.723805 14 O -0.106587 16 C -0.099370 17 O -0.595225 18 C 0.955746 19 C -0.699006 20 C -0.256357 21 C 0.029456 22 C -0.137379 23 C 0.420586 Electronic spatial extent (au): = 5831.9937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4885 Y= 3.3075 Z= 0.1707 Tot= 3.3477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6701 YY= -95.7484 ZZ= -105.8084 XY= -0.9081 XZ= 0.0480 YZ= -0.9982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4056 YY= -2.6728 ZZ= -12.7328 XY= -0.9081 XZ= 0.0480 YZ= -0.9982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4751 YYY= 12.1934 ZZZ= -1.2503 XYY= 3.7910 XXY= 9.1591 XXZ= 4.8053 XZZ= -0.0179 YZZ= -10.1089 YYZ= 0.0081 XYZ= -0.2382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5981.7347 YYYY= -1037.9590 ZZZZ= -125.0597 XXXY= 1.2973 XXXZ= 2.6742 YYYX= -7.1399 YYYZ= -5.0046 ZZZX= -0.1613 ZZZY= 1.6400 XXYY= -1219.3303 XXZZ= -1313.3737 YYZZ= -215.9166 XXYZ= -9.8546 YYXZ= -0.2165 ZZXY= 0.2129 N-N= 1.045982850605D+03 E-N=-3.790481103662D+03 KE= 7.264554955016D+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 0.000935560 0.000456899 -0.000191528 2 6 -0.000571294 -0.000365093 0.000328630 3 6 0.000124834 0.000410801 0.000886614 4 6 0.000004462 -0.000456864 -0.001337038 5 6 0.000602754 -0.000376404 -0.000174551 6 6 -0.000362587 0.000731610 -0.001046676 7 6 0.000146583 -0.000770734 0.001241116 8 6 -0.000515163 0.000441202 -0.000364705 9 1 -0.000464578 0.000041300 0.001710830 10 1 -0.000667635 0.000245686 0.000631252 11 1 -0.000011680 -0.000136908 -0.000162559 12 1 0.000282080 0.000001132 -0.001199648 13 1 0.000435545 0.000045963 -0.000510279 14 8 0.001274445 0.000220506 -0.000809743 15 1 0.000077311 -0.000250978 0.000042004 16 6 -0.000885865 -0.000547166 0.000222000 17 8 0.001259871 0.000204091 -0.000713615 18 6 -0.000324597 -0.000393855 -0.000235886 19 6 0.000074527 0.000469197 0.000431140 20 6 -0.000668981 -0.000466953 -0.000519841 21 6 0.000458504 0.000174671 0.000577653 22 6 0.000239554 0.000051655 -0.000367822 23 6 0.000651880 0.000390978 0.000445357 24 1 0.000413307 -0.000076117 -0.000085173 25 1 0.000827745 -0.000173144 0.000316323 26 1 0.000085752 -0.000005382 0.000057585 27 1 -0.000621664 0.000136314 0.000161146 28 1 -0.001135242 0.000104210 -0.000332986 29 1 -0.001665424 -0.000106618 0.001000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710830 RMS 0.000599660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294999 RMS 0.000533627 Search for a local minimum. Step number 1 out of a maximum of 152 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 --- 0.00830 0.01065 0.01233 0.01617 0.01696 Eigenvalues --- 0.01753 0.01923 0.01996 0.02074 0.02097 Eigenvalues --- 0.02137 0.02150 0.02156 0.02167 0.02175 Eigenvalues --- 0.02182 0.02191 0.02193 0.02198 0.02202 Eigenvalues --- 0.02210 0.02217 0.02220 0.02224 0.02380 Eigenvalues --- 0.02688 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23472 0.23472 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32894 0.34874 0.35384 0.35424 Eigenvalues --- 0.35446 0.35481 0.35485 0.35549 0.35561 Eigenvalues --- 0.35599 0.35718 0.35777 0.36229 0.40184 Eigenvalues --- 0.41805 0.42013 0.42399 0.42471 0.44679 Eigenvalues --- 0.45697 0.45942 0.46088 0.46238 0.46995 Eigenvalues --- 0.47002 0.47639 0.47702 0.49474 0.60777 Eigenvalues --- 0.80861 RFO step: Lambda=-1.64227042D-04 EMin= 8.30416625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02902217 RMS(Int)= 0.00017923 Iteration 2 RMS(Cart)= 0.00041753 RMS(Int)= 0.00001855 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60400 -0.00076 0.00000 -0.00154 -0.00154 2.60246 R2 2.71304 -0.00030 0.00000 -0.00075 -0.00075 2.71230 R3 2.03725 -0.00194 0.00000 -0.00536 -0.00536 2.03188 R4 2.79180 -0.00054 0.00000 -0.00153 -0.00153 2.79027 R5 2.50330 -0.00155 0.00000 -0.00256 -0.00256 2.50075 R6 2.65152 -0.00229 0.00000 -0.00511 -0.00510 2.64642 R7 2.64972 -0.00132 0.00000 -0.00293 -0.00293 2.64679 R8 2.62414 -0.00023 0.00000 -0.00049 -0.00049 2.62365 R9 2.04432 -0.00060 0.00000 -0.00166 -0.00166 2.04266 R10 2.63061 -0.00124 0.00000 -0.00262 -0.00262 2.62799 R11 2.05055 -0.00122 0.00000 -0.00344 -0.00344 2.04711 R12 2.63569 -0.00221 0.00000 -0.00472 -0.00473 2.63096 R13 2.04773 -0.00011 0.00000 -0.00030 -0.00030 2.04744 R14 2.62127 -0.00020 0.00000 -0.00041 -0.00041 2.62085 R15 2.04957 -0.00089 0.00000 -0.00250 -0.00250 2.04707 R16 2.04894 -0.00175 0.00000 -0.00493 -0.00493 2.04401 R17 1.92351 -0.00009 0.00000 -0.00020 -0.00020 1.92331 R18 2.37454 -0.00145 0.00000 -0.00179 -0.00179 2.37276 R19 2.82538 -0.00045 0.00000 -0.00137 -0.00137 2.82401 R20 2.64585 -0.00093 0.00000 -0.00205 -0.00205 2.64380 R21 2.64775 -0.00131 0.00000 -0.00289 -0.00289 2.64486 R22 2.62568 -0.00013 0.00000 -0.00028 -0.00028 2.62540 R23 2.04713 -0.00117 0.00000 -0.00329 -0.00329 2.04384 R24 2.63164 -0.00147 0.00000 -0.00313 -0.00313 2.62850 R25 2.04900 -0.00062 0.00000 -0.00174 -0.00174 2.04726 R26 2.63306 -0.00081 0.00000 -0.00173 -0.00173 2.63134 R27 2.04792 -0.00006 0.00000 -0.00017 -0.00017 2.04775 R28 2.62141 -0.00011 0.00000 -0.00022 -0.00022 2.62119 R29 2.04991 -0.00089 0.00000 -0.00252 -0.00252 2.04740 R30 2.04524 -0.00039 0.00000 -0.00110 -0.00110 2.04414 A1 2.10240 0.00048 0.00000 0.00216 0.00216 2.10456 A2 2.08269 -0.00030 0.00000 -0.00149 -0.00150 2.08119 A3 2.09793 -0.00019 0.00000 -0.00079 -0.00080 2.09713 A4 2.17653 0.00010 0.00000 0.00041 0.00041 2.17694 A5 2.10496 -0.00004 0.00000 -0.00017 -0.00017 2.10479 A6 2.00169 -0.00006 0.00000 -0.00026 -0.00026 2.00143 A7 2.08013 0.00004 0.00000 0.00022 0.00022 2.08036 A8 2.13140 0.00029 0.00000 0.00122 0.00122 2.13262 A9 2.07165 -0.00034 0.00000 -0.00144 -0.00144 2.07020 A10 2.10508 -0.00003 0.00000 -0.00023 -0.00024 2.10484 A11 2.07851 -0.00028 0.00000 -0.00172 -0.00173 2.07679 A12 2.09959 0.00031 0.00000 0.00197 0.00196 2.10155 A13 2.09705 0.00041 0.00000 0.00185 0.00184 2.09889 A14 2.08862 -0.00006 0.00000 -0.00001 -0.00001 2.08861 A15 2.09751 -0.00035 0.00000 -0.00183 -0.00183 2.09568 A16 2.08991 -0.00039 0.00000 -0.00171 -0.00173 2.08819 A17 2.09697 0.00034 0.00000 0.00176 0.00175 2.09872 A18 2.09630 0.00005 0.00000 -0.00001 -0.00002 2.09628 A19 2.09839 -0.00005 0.00000 -0.00017 -0.00019 2.09820 A20 2.09770 -0.00030 0.00000 -0.00187 -0.00188 2.09581 A21 2.08703 0.00035 0.00000 0.00215 0.00214 2.08917 A22 2.10427 0.00040 0.00000 0.00177 0.00176 2.10602 A23 2.10397 -0.00045 0.00000 -0.00243 -0.00243 2.10154 A24 2.07494 0.00004 0.00000 0.00063 0.00063 2.07556 A25 1.83717 -0.00004 0.00000 -0.00028 -0.00028 1.83689 A26 2.10677 0.00002 0.00000 0.00011 -0.00002 2.10675 A27 2.11249 -0.00001 0.00000 -0.00001 -0.00013 2.11236 A28 2.06392 -0.00001 0.00000 -0.00004 -0.00016 2.06376 A29 2.15100 0.00013 0.00000 0.00055 0.00054 2.15153 A30 2.05939 0.00010 0.00000 0.00043 0.00042 2.05981 A31 2.07273 -0.00022 0.00000 -0.00089 -0.00090 2.07183 A32 2.10398 0.00025 0.00000 0.00105 0.00105 2.10503 A33 2.10763 -0.00032 0.00000 -0.00176 -0.00176 2.10588 A34 2.07155 0.00007 0.00000 0.00068 0.00068 2.07223 A35 2.09663 0.00002 0.00000 0.00005 0.00004 2.09667 A36 2.08911 0.00020 0.00000 0.00131 0.00130 2.09041 A37 2.09743 -0.00022 0.00000 -0.00132 -0.00133 2.09610 A38 2.09126 -0.00024 0.00000 -0.00111 -0.00112 2.09014 A39 2.09548 0.00004 0.00000 0.00003 0.00003 2.09551 A40 2.09645 0.00021 0.00000 0.00109 0.00109 2.09753 A41 2.09538 0.00025 0.00000 0.00116 0.00116 2.09653 A42 2.09617 -0.00022 0.00000 -0.00119 -0.00119 2.09498 A43 2.09164 -0.00003 0.00000 0.00004 0.00004 2.09168 A44 2.10637 -0.00005 0.00000 -0.00021 -0.00021 2.10616 A45 2.06595 -0.00014 0.00000 -0.00094 -0.00094 2.06501 A46 2.11087 0.00019 0.00000 0.00115 0.00115 2.11202 D1 3.13459 0.00031 0.00000 0.01434 0.01434 -3.13425 D2 -0.00823 0.00016 0.00000 0.00653 0.00653 -0.00170 D3 -0.02613 0.00016 0.00000 0.00688 0.00688 -0.01925 D4 3.11423 0.00001 0.00000 -0.00093 -0.00093 3.11330 D5 0.01716 0.00006 0.00000 0.00823 0.00823 0.02539 D6 -3.12205 -0.00031 0.00000 -0.02157 -0.02157 3.13957 D7 -3.10513 0.00021 0.00000 0.01577 0.01577 -3.08936 D8 0.03885 -0.00016 0.00000 -0.01403 -0.01403 0.02482 D9 3.03251 -0.00018 0.00000 -0.01402 -0.01402 3.01848 D10 -0.11038 -0.00020 0.00000 -0.01540 -0.01540 -0.12578 D11 -0.10792 -0.00004 0.00000 -0.00662 -0.00662 -0.11454 D12 3.03238 -0.00006 0.00000 -0.00800 -0.00800 3.02438 D13 -0.01046 0.00030 0.00000 0.01212 0.01212 0.00166 D14 3.13002 0.00016 0.00000 0.00505 0.00505 3.13508 D15 3.14097 0.00010 0.00000 0.00470 0.00470 -3.13752 D16 0.00283 -0.00006 0.00000 -0.00271 -0.00270 0.00012 D17 0.00062 0.00013 0.00000 0.00603 0.00602 0.00665 D18 -3.13751 -0.00003 0.00000 -0.00138 -0.00138 -3.13889 D19 3.13870 0.00003 0.00000 0.00124 0.00124 3.13994 D20 -0.00903 -0.00009 0.00000 -0.00435 -0.00435 -0.01338 D21 -0.00418 0.00000 0.00000 -0.00013 -0.00013 -0.00431 D22 3.13127 -0.00012 0.00000 -0.00572 -0.00572 3.12555 D23 -0.00052 -0.00006 0.00000 -0.00271 -0.00271 -0.00323 D24 -3.13804 -0.00015 0.00000 -0.00683 -0.00684 3.13830 D25 3.13757 0.00010 0.00000 0.00478 0.00479 -3.14082 D26 0.00005 0.00001 0.00000 0.00066 0.00066 0.00071 D27 0.00392 -0.00014 0.00000 -0.00654 -0.00655 -0.00263 D28 3.14114 0.00004 0.00000 0.00182 0.00182 -3.14023 D29 3.14141 -0.00005 0.00000 -0.00239 -0.00239 3.13902 D30 -0.00455 0.00013 0.00000 0.00597 0.00597 0.00142 D31 -0.00747 0.00028 0.00000 0.01244 0.01243 0.00496 D32 -3.13682 0.00005 0.00000 0.00228 0.00228 -3.13454 D33 3.13850 0.00009 0.00000 0.00408 0.00407 -3.14062 D34 0.00914 -0.00014 0.00000 -0.00608 -0.00607 0.00307 D35 0.00764 -0.00020 0.00000 -0.00908 -0.00909 -0.00145 D36 -3.12791 -0.00008 0.00000 -0.00357 -0.00358 -3.13149 D37 3.13707 0.00002 0.00000 0.00098 0.00099 3.13805 D38 0.00151 0.00014 0.00000 0.00650 0.00650 0.00802 D39 0.09219 0.00020 0.00000 0.02168 0.02167 0.11387 D40 -3.06217 0.00035 0.00000 0.03042 0.03042 -3.03175 D41 -3.04707 -0.00016 0.00000 -0.00741 -0.00741 -3.05448 D42 0.08175 -0.00001 0.00000 0.00134 0.00134 0.08309 D43 3.13624 -0.00001 0.00000 0.00035 0.00034 3.13659 D44 0.00142 0.00008 0.00000 0.00482 0.00482 0.00624 D45 0.00752 -0.00017 0.00000 -0.00847 -0.00847 -0.00096 D46 -3.12731 -0.00007 0.00000 -0.00400 -0.00400 -3.13131 D47 -3.13696 -0.00005 0.00000 -0.00301 -0.00302 -3.13998 D48 0.00652 -0.00010 0.00000 -0.00559 -0.00559 0.00092 D49 -0.00756 0.00010 0.00000 0.00534 0.00534 -0.00222 D50 3.13592 0.00005 0.00000 0.00276 0.00276 3.13868 D51 -0.00382 0.00016 0.00000 0.00763 0.00764 0.00381 D52 -3.13892 0.00004 0.00000 0.00196 0.00195 -3.13696 D53 3.13114 0.00007 0.00000 0.00324 0.00324 3.13438 D54 -0.00395 -0.00006 0.00000 -0.00244 -0.00244 -0.00640 D55 0.00001 -0.00008 0.00000 -0.00351 -0.00351 -0.00349 D56 -3.14109 -0.00005 0.00000 -0.00247 -0.00247 3.13962 D57 3.13508 0.00004 0.00000 0.00221 0.00220 3.13728 D58 -0.00603 0.00007 0.00000 0.00325 0.00324 -0.00279 D59 -0.00004 0.00001 0.00000 0.00038 0.00038 0.00033 D60 3.14018 0.00006 0.00000 0.00254 0.00254 -3.14046 D61 3.14106 -0.00002 0.00000 -0.00066 -0.00066 3.14040 D62 -0.00189 0.00003 0.00000 0.00150 0.00150 -0.00039 D63 0.00388 -0.00002 0.00000 -0.00134 -0.00134 0.00254 D64 -3.13964 0.00003 0.00000 0.00130 0.00130 -3.13834 D65 -3.13635 -0.00007 0.00000 -0.00350 -0.00350 -3.13985 D66 0.00331 -0.00002 0.00000 -0.00086 -0.00086 0.00246 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.119867 0.001800 NO RMS Displacement 0.029011 0.001200 NO Predicted change in Energy=-8.249593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003203 -0.037855 0.002056 2 6 0 -0.001329 -0.030918 1.379199 3 6 0 1.213223 -0.011734 2.218651 4 6 0 1.083496 0.143759 3.604356 5 6 0 2.206223 0.170697 4.420657 6 6 0 3.476389 0.039271 3.869866 7 6 0 3.617057 -0.122855 2.494267 8 6 0 2.497396 -0.147345 1.676199 9 1 0 2.630371 -0.283912 0.611484 10 1 0 4.602707 -0.232450 2.058444 11 1 0 4.352357 0.059051 4.507179 12 1 0 2.088577 0.294792 5.490362 13 1 0 0.095117 0.246402 4.029771 14 8 0 -1.139512 -0.031253 2.054302 15 1 0 -1.870630 -0.038847 1.346300 16 6 0 -1.239815 -0.047678 -0.726463 17 8 0 -2.340190 -0.022705 -0.122225 18 6 0 -1.253517 -0.052678 -2.220793 19 6 0 -0.097722 -0.181201 -2.998569 20 6 0 -0.175293 -0.184841 -4.385697 21 6 0 -1.408272 -0.055566 -5.016392 22 6 0 -2.565214 0.073336 -4.252343 23 6 0 -2.488399 0.073228 -2.867396 24 1 0 -3.378225 0.169453 -2.259900 25 1 0 -3.528068 0.173255 -4.738927 26 1 0 -1.467322 -0.056708 -6.098402 27 1 0 0.727913 -0.289496 -4.974714 28 1 0 0.871843 -0.289995 -2.531804 29 1 0 0.933807 -0.010891 -0.524631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377161 0.000000 3 C 2.528570 1.476545 0.000000 4 C 3.767023 2.481669 1.400424 0.000000 5 C 4.944602 3.763563 2.422429 1.388376 0.000000 6 C 5.203216 4.278185 2.801969 2.409844 1.390671 7 C 4.395978 3.787420 2.422133 2.778904 2.405744 8 C 3.011268 2.519006 1.400622 2.408660 2.778126 9 H 2.714343 2.753042 2.159948 3.396028 3.859582 10 H 5.047871 4.658234 3.400438 3.862152 3.389058 11 H 6.267090 5.361617 3.885426 3.392302 2.150777 12 H 5.882831 4.623360 3.400632 2.142432 1.083286 13 H 4.038930 2.666785 2.144051 1.080929 2.148323 14 O 2.345838 1.323338 2.358549 2.715707 4.102970 15 H 2.300929 1.869607 3.204978 3.722771 5.110413 16 C 1.435286 2.442937 3.833064 4.918375 6.198041 17 O 2.340339 2.779319 4.255181 5.063274 6.430012 18 C 2.550405 3.811613 5.078892 6.279537 7.491900 19 C 3.005534 4.381407 5.382070 6.715615 7.776690 20 C 4.393586 5.769574 6.750952 8.095275 9.129617 21 C 5.211464 6.548563 7.695453 8.975853 10.108099 22 C 4.967512 6.188589 7.493836 8.662896 9.899345 23 C 3.797670 4.922391 6.291033 7.392360 8.669758 24 H 4.068193 4.968562 6.416513 7.368658 8.707233 25 H 5.911528 7.064774 8.421517 9.532983 10.806483 26 H 6.273722 7.619994 8.738461 10.034459 11.144382 27 H 5.036477 6.400849 7.215066 8.597360 9.522089 28 H 2.692532 4.015657 4.770827 6.155112 7.094331 29 H 1.075227 2.121190 2.757475 4.134592 5.109588 6 7 8 9 10 6 C 0.000000 7 C 1.392244 0.000000 8 C 2.409445 1.386895 0.000000 9 H 3.381900 2.131751 1.081643 0.000000 10 H 2.150273 1.083263 2.141422 2.446723 0.000000 11 H 1.083457 2.150714 3.390860 4.273090 2.478699 12 H 2.148795 3.389287 3.861406 4.942863 4.286828 13 H 3.391382 3.859817 3.386043 4.288757 4.943056 14 O 4.960623 4.777751 3.658352 4.044451 5.745744 15 H 5.913129 5.607102 4.381810 4.567168 6.515269 16 C 6.586074 5.828204 4.444037 4.101737 6.474945 17 O 7.055014 6.507292 5.162567 5.031206 7.280325 18 C 7.712107 6.779322 5.409700 4.812468 7.255312 19 C 7.745855 6.631307 5.346890 4.526093 6.904349 20 C 9.029913 7.856186 6.625047 5.731787 8.022375 21 C 10.140734 9.037060 7.749415 6.930784 9.285282 22 C 10.122865 9.152907 7.799123 7.125906 9.555032 23 C 8.998363 8.127882 6.749152 6.199352 8.639510 24 H 9.196559 8.462949 7.079276 6.674849 9.083221 25 H 11.099174 10.171508 8.806976 8.170818 10.605581 26 H 11.127257 9.984450 8.727635 7.865448 10.169084 27 H 9.267621 8.010031 6.883743 5.901270 8.030106 28 H 6.919064 5.729357 4.513320 3.601766 5.915491 29 H 5.077286 4.040558 2.703161 2.060007 4.492460 11 12 13 14 15 11 H 0.000000 12 H 2.479299 0.000000 13 H 4.288020 2.471750 0.000000 14 O 6.015429 4.725819 2.346035 0.000000 15 H 6.980423 5.741070 3.338645 1.017772 0.000000 16 C 7.659947 7.060056 4.948766 2.782622 2.166644 17 O 8.138074 7.156530 4.821018 2.485754 1.541853 18 C 8.758077 8.411435 6.401392 4.276669 3.620106 19 C 8.729099 8.778862 7.043976 5.161329 4.694821 20 C 9.982101 10.143554 8.430848 6.513593 5.979236 21 C 11.130875 11.078925 9.175207 7.075842 6.379490 22 C 11.161640 10.799403 8.700617 6.466633 5.642679 23 C 10.058852 9.531522 7.367188 5.104265 4.260214 24 H 10.274602 9.485156 7.185401 4.864613 3.914193 25 H 12.149264 11.670468 9.488039 7.203817 6.310473 26 H 12.097951 12.127135 10.252462 8.159332 7.455639 27 H 10.156987 10.569324 9.042587 7.277433 6.838893 28 H 7.860223 8.134960 6.629126 5.014466 4.756462 29 H 6.083624 6.132460 4.638122 3.309072 3.371354 16 17 18 19 20 16 C 0.000000 17 O 1.255608 0.000000 18 C 1.494402 2.363418 0.000000 19 C 2.546502 3.650635 1.399041 0.000000 20 C 3.813400 4.784377 2.422157 1.389301 0.000000 21 C 4.293243 4.982210 2.799880 2.409343 1.390944 22 C 3.768708 4.137359 2.421492 2.779434 2.407521 23 C 2.481366 2.750842 1.399600 2.407754 2.778902 24 H 2.640336 2.384134 2.136645 3.380871 3.860480 25 H 4.624368 4.771099 3.400827 3.862869 3.390295 26 H 5.376762 6.039681 3.883501 3.391204 2.149212 27 H 4.688077 5.747267 3.400916 2.144423 1.083363 28 H 2.788742 4.024261 2.161066 1.081555 2.131776 29 H 2.183282 3.298655 2.768230 2.685782 4.020969 21 22 23 24 25 21 C 0.000000 22 C 1.392444 0.000000 23 C 2.408619 1.387076 0.000000 24 H 3.395526 2.154079 1.081712 0.000000 25 H 2.150088 1.083437 2.143255 2.483554 0.000000 26 H 1.083621 2.151792 3.391000 4.293809 2.479462 27 H 2.149359 3.390892 3.862256 4.943806 4.287552 28 H 3.380393 3.860780 3.396437 4.283469 4.944209 29 H 5.065891 5.113324 4.148146 4.651591 6.140238 26 27 28 29 26 H 0.000000 27 H 2.477079 0.000000 28 H 4.271619 2.447146 0.000000 29 H 6.069139 4.463547 2.027433 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002899 -0.076065 -0.016824 2 6 0 1.209924 -0.738163 -0.052758 3 6 0 2.531461 -0.080790 -0.012938 4 6 0 3.683762 -0.869410 0.094159 5 6 0 4.940772 -0.281608 0.138906 6 6 0 5.070306 1.101485 0.073790 7 6 0 3.932080 1.895133 -0.039825 8 6 0 2.675023 1.310745 -0.081953 9 1 0 1.805569 1.946656 -0.180030 10 1 0 4.025170 2.972836 -0.097692 11 1 0 6.051405 1.559954 0.107453 12 1 0 5.821886 -0.905900 0.224962 13 1 0 3.580180 -1.944148 0.145302 14 8 0 1.251813 -2.059226 -0.118028 15 1 0 0.278825 -2.357498 -0.131730 16 6 0 -1.232052 -0.806635 -0.051604 17 8 0 -1.233757 -2.061717 -0.087930 18 6 0 -2.547399 -0.098531 -0.010537 19 6 0 -2.671826 1.293693 -0.070087 20 6 0 -3.924103 1.894207 -0.033466 21 6 0 -5.070419 1.112902 0.067770 22 6 0 -4.958563 -0.273730 0.128082 23 6 0 -3.708594 -0.873673 0.087757 24 1 0 -3.605204 -1.949579 0.130613 25 1 0 -5.848550 -0.886674 0.205922 26 1 0 -6.046521 1.582518 0.098087 27 1 0 -4.004926 2.973330 -0.084802 28 1 0 -1.796035 1.922490 -0.155914 29 1 0 -0.005876 0.996184 0.062658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3497831 0.2002467 0.1745676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.5967170507 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.28D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 8.04D-07 NBFU= 528 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000072 0.000003 0.000025 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495707198 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0041 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 0.000159851 -0.000648374 0.000091993 2 6 -0.000176659 0.000164531 -0.000090773 3 6 0.000126223 -0.000000361 0.000074558 4 6 -0.000013940 0.000218680 0.000054039 5 6 -0.000061778 0.000065792 0.000172521 6 6 -0.000056475 -0.000167934 0.000029552 7 6 0.000092520 0.000172781 -0.000122236 8 6 0.000054299 -0.000135119 -0.000161434 9 1 -0.000038467 -0.000081400 -0.000097810 10 1 0.000010696 -0.000007566 -0.000052966 11 1 -0.000015165 0.000000778 0.000025371 12 1 -0.000028473 0.000026359 0.000056951 13 1 -0.000005985 -0.000064101 0.000093944 14 8 -0.000210145 -0.000812758 -0.000474221 15 1 0.000024575 0.001112225 0.000257125 16 6 -0.000404907 0.002768138 0.000121534 17 8 0.000379523 -0.001851714 0.000147637 18 6 0.000084877 -0.000305435 -0.000110421 19 6 0.000075257 -0.000272110 0.000015012 20 6 0.000092006 0.000115652 -0.000025257 21 6 0.000003694 -0.000033429 0.000027476 22 6 -0.000112835 0.000049863 -0.000014943 23 6 -0.000079746 -0.000085148 -0.000012139 24 1 -0.000046950 -0.000018561 -0.000020149 25 1 -0.000039299 0.000041288 -0.000001326 26 1 -0.000019967 -0.000015671 -0.000000893 27 1 0.000036331 0.000007964 0.000006725 28 1 0.000040332 -0.000084921 0.000078510 29 1 0.000130609 -0.000159450 -0.000068379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768138 RMS 0.000412302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253464 RMS 0.000259820 Search for a local minimum. Step number 2 out of a maximum of 152 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= -3.09D-05 DEPred=-8.25D-05 R= 3.74D-01 Trust test= 3.74D-01 RLast= 6.84D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00733 0.00993 0.01447 0.01559 0.01748 Eigenvalues --- 0.01774 0.01897 0.02020 0.02064 0.02101 Eigenvalues --- 0.02121 0.02149 0.02152 0.02161 0.02170 Eigenvalues --- 0.02178 0.02182 0.02193 0.02196 0.02202 Eigenvalues --- 0.02210 0.02216 0.02218 0.02224 0.02517 Eigenvalues --- 0.04978 0.15772 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.21852 0.22000 Eigenvalues --- 0.22000 0.22000 0.22413 0.23471 0.23569 Eigenvalues --- 0.24964 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25187 0.32791 0.33407 0.34891 0.35399 Eigenvalues --- 0.35432 0.35457 0.35482 0.35549 0.35561 Eigenvalues --- 0.35576 0.35713 0.35765 0.36061 0.40134 Eigenvalues --- 0.41685 0.41998 0.42381 0.42458 0.43893 Eigenvalues --- 0.44860 0.45782 0.45947 0.46194 0.46986 Eigenvalues --- 0.47002 0.47636 0.47697 0.49422 0.60406 Eigenvalues --- 0.80235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.94615719D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14322 -0.14322 Iteration 1 RMS(Cart)= 0.02176418 RMS(Int)= 0.00020327 Iteration 2 RMS(Cart)= 0.00028565 RMS(Int)= 0.00002680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60246 -0.00023 -0.00022 -0.00151 -0.00173 2.60072 R2 2.71230 -0.00012 -0.00011 -0.00077 -0.00088 2.71142 R3 2.03188 0.00014 -0.00077 -0.00401 -0.00478 2.02710 R4 2.79027 0.00009 -0.00022 -0.00105 -0.00127 2.78899 R5 2.50075 0.00005 -0.00037 -0.00198 -0.00235 2.49840 R6 2.64642 0.00022 -0.00073 -0.00375 -0.00448 2.64193 R7 2.64679 0.00008 -0.00042 -0.00221 -0.00263 2.64416 R8 2.62365 0.00000 -0.00007 -0.00039 -0.00046 2.62320 R9 2.04266 0.00004 -0.00024 -0.00126 -0.00150 2.04116 R10 2.62799 0.00013 -0.00038 -0.00191 -0.00229 2.62570 R11 2.04711 0.00006 -0.00049 -0.00262 -0.00312 2.04400 R12 2.63096 0.00023 -0.00068 -0.00344 -0.00412 2.62684 R13 2.04744 0.00000 -0.00004 -0.00023 -0.00027 2.04716 R14 2.62085 0.00002 -0.00006 -0.00031 -0.00037 2.62049 R15 2.04707 0.00003 -0.00036 -0.00193 -0.00229 2.04478 R16 2.04401 0.00010 -0.00071 -0.00374 -0.00444 2.03957 R17 1.92331 -0.00020 -0.00003 -0.00043 -0.00046 1.92285 R18 2.37276 -0.00030 -0.00026 -0.00164 -0.00190 2.37086 R19 2.82401 0.00006 -0.00020 -0.00098 -0.00117 2.82284 R20 2.64380 0.00005 -0.00029 -0.00156 -0.00185 2.64195 R21 2.64486 0.00013 -0.00041 -0.00211 -0.00253 2.64233 R22 2.62540 0.00001 -0.00004 -0.00021 -0.00025 2.62515 R23 2.04384 0.00008 -0.00047 -0.00248 -0.00295 2.04089 R24 2.62850 0.00013 -0.00045 -0.00231 -0.00276 2.62574 R25 2.04726 0.00003 -0.00025 -0.00134 -0.00159 2.04567 R26 2.63134 0.00011 -0.00025 -0.00123 -0.00148 2.62986 R27 2.04775 0.00000 -0.00003 -0.00014 -0.00016 2.04759 R28 2.62119 -0.00000 -0.00003 -0.00018 -0.00021 2.62098 R29 2.04740 0.00004 -0.00036 -0.00193 -0.00229 2.04511 R30 2.04414 0.00003 -0.00016 -0.00083 -0.00099 2.04315 A1 2.10456 -0.00052 0.00031 0.00029 0.00060 2.10516 A2 2.08119 0.00024 -0.00022 -0.00050 -0.00071 2.08048 A3 2.09713 0.00028 -0.00011 0.00021 0.00009 2.09722 A4 2.17694 -0.00012 0.00006 0.00002 0.00006 2.17699 A5 2.10479 -0.00013 -0.00002 -0.00046 -0.00051 2.10428 A6 2.00143 0.00024 -0.00004 0.00037 0.00032 2.00174 A7 2.08036 0.00014 0.00003 0.00053 0.00056 2.08092 A8 2.13262 -0.00028 0.00017 0.00027 0.00045 2.13307 A9 2.07020 0.00014 -0.00021 -0.00080 -0.00101 2.06919 A10 2.10484 -0.00003 -0.00003 -0.00026 -0.00031 2.10453 A11 2.07679 0.00009 -0.00025 -0.00103 -0.00129 2.07550 A12 2.10155 -0.00007 0.00028 0.00128 0.00156 2.10311 A13 2.09889 -0.00010 0.00026 0.00118 0.00144 2.10034 A14 2.08861 0.00003 -0.00000 0.00004 0.00004 2.08865 A15 2.09568 0.00007 -0.00026 -0.00122 -0.00148 2.09420 A16 2.08819 0.00012 -0.00025 -0.00103 -0.00129 2.08689 A17 2.09872 -0.00009 0.00025 0.00109 0.00134 2.10006 A18 2.09628 -0.00003 -0.00000 -0.00008 -0.00009 2.09619 A19 2.09820 -0.00003 -0.00003 -0.00026 -0.00030 2.09790 A20 2.09581 0.00006 -0.00027 -0.00129 -0.00157 2.09425 A21 2.08917 -0.00003 0.00031 0.00156 0.00185 2.09102 A22 2.10602 -0.00010 0.00025 0.00113 0.00137 2.10740 A23 2.10154 0.00000 -0.00035 -0.00198 -0.00233 2.09920 A24 2.07556 0.00010 0.00009 0.00081 0.00089 2.07646 A25 1.83689 0.00033 -0.00004 0.00102 0.00098 1.83787 A26 2.10675 -0.00031 -0.00000 -0.00041 -0.00060 2.10616 A27 2.11236 -0.00004 -0.00002 0.00014 -0.00006 2.11230 A28 2.06376 0.00039 -0.00002 0.00116 0.00095 2.06471 A29 2.15153 -0.00021 0.00008 -0.00010 -0.00003 2.15150 A30 2.05981 0.00011 0.00006 0.00059 0.00064 2.06045 A31 2.07183 0.00010 -0.00013 -0.00047 -0.00060 2.07123 A32 2.10503 -0.00005 0.00015 0.00069 0.00083 2.10586 A33 2.10588 -0.00002 -0.00025 -0.00152 -0.00177 2.10411 A34 2.07223 0.00008 0.00010 0.00080 0.00090 2.07312 A35 2.09667 -0.00004 0.00001 -0.00008 -0.00008 2.09660 A36 2.09041 -0.00001 0.00019 0.00099 0.00117 2.09158 A37 2.09610 0.00004 -0.00019 -0.00091 -0.00110 2.09500 A38 2.09014 0.00009 -0.00016 -0.00065 -0.00081 2.08934 A39 2.09551 -0.00002 0.00000 -0.00003 -0.00002 2.09548 A40 2.09753 -0.00006 0.00016 0.00067 0.00083 2.09836 A41 2.09653 -0.00006 0.00017 0.00076 0.00093 2.09746 A42 2.09498 0.00005 -0.00017 -0.00080 -0.00097 2.09401 A43 2.09168 0.00001 0.00001 0.00003 0.00004 2.09172 A44 2.10616 -0.00004 -0.00003 -0.00027 -0.00030 2.10585 A45 2.06501 0.00006 -0.00013 -0.00053 -0.00066 2.06435 A46 2.11202 -0.00002 0.00016 0.00080 0.00096 2.11298 D1 -3.13425 -0.00061 0.00205 -0.00419 -0.00214 -3.13639 D2 -0.00170 -0.00075 0.00094 -0.01474 -0.01381 -0.01551 D3 -0.01925 -0.00041 0.00099 -0.00401 -0.00303 -0.02228 D4 3.11330 -0.00055 -0.00013 -0.01456 -0.01470 3.09860 D5 0.02539 -0.00105 0.00118 -0.04059 -0.03940 -0.01401 D6 3.13957 0.00023 -0.00309 -0.00203 -0.00513 3.13445 D7 -3.08936 -0.00125 0.00226 -0.04076 -0.03849 -3.12785 D8 0.02482 0.00003 -0.00201 -0.00220 -0.00422 0.02060 D9 3.01848 -0.00020 -0.00201 -0.02021 -0.02222 2.99627 D10 -0.12578 -0.00018 -0.00221 -0.02054 -0.02275 -0.14853 D11 -0.11454 -0.00006 -0.00095 -0.01021 -0.01115 -0.12570 D12 3.02438 -0.00004 -0.00115 -0.01054 -0.01169 3.01269 D13 0.00166 -0.00097 0.00174 -0.01164 -0.00991 -0.00825 D14 3.13508 -0.00109 0.00072 -0.02119 -0.02046 3.11461 D15 -3.13752 0.00000 0.00067 0.00392 0.00459 -3.13294 D16 0.00012 0.00004 -0.00039 -0.00079 -0.00118 -0.00105 D17 0.00665 -0.00002 0.00086 0.00424 0.00510 0.01175 D18 -3.13889 0.00002 -0.00020 -0.00047 -0.00067 -3.13956 D19 3.13994 -0.00003 0.00018 -0.00000 0.00017 3.14011 D20 -0.01338 -0.00004 -0.00062 -0.00467 -0.00529 -0.01867 D21 -0.00431 -0.00001 -0.00002 -0.00033 -0.00035 -0.00467 D22 3.12555 -0.00002 -0.00082 -0.00500 -0.00581 3.11974 D23 -0.00323 0.00000 -0.00039 -0.00200 -0.00239 -0.00562 D24 3.13830 0.00001 -0.00098 -0.00501 -0.00600 3.13231 D25 -3.14082 -0.00004 0.00069 0.00279 0.00348 -3.13735 D26 0.00071 -0.00003 0.00009 -0.00023 -0.00014 0.00058 D27 -0.00263 0.00004 -0.00094 -0.00419 -0.00513 -0.00776 D28 -3.14023 0.00000 0.00026 0.00150 0.00176 -3.13847 D29 3.13902 0.00003 -0.00034 -0.00117 -0.00151 3.13751 D30 0.00142 -0.00001 0.00086 0.00453 0.00539 0.00681 D31 0.00496 -0.00006 0.00178 0.00809 0.00986 0.01482 D32 -3.13454 -0.00001 0.00033 0.00147 0.00180 -3.13274 D33 -3.14062 -0.00003 0.00058 0.00240 0.00298 -3.13764 D34 0.00307 0.00002 -0.00087 -0.00422 -0.00508 -0.00201 D35 -0.00145 0.00005 -0.00130 -0.00584 -0.00715 -0.00860 D36 -3.13149 0.00006 -0.00051 -0.00122 -0.00174 -3.13323 D37 3.13805 -0.00000 0.00014 0.00075 0.00089 3.13895 D38 0.00802 0.00001 0.00093 0.00537 0.00631 0.01432 D39 0.11387 -0.00047 0.00310 -0.00307 0.00003 0.11389 D40 -3.03175 -0.00051 0.00436 0.00224 0.00659 -3.02516 D41 -3.05448 0.00077 -0.00106 0.03454 0.03348 -3.02100 D42 0.08309 0.00073 0.00019 0.03985 0.04005 0.12313 D43 3.13659 0.00004 0.00005 0.00135 0.00140 3.13799 D44 0.00624 0.00002 0.00069 0.00431 0.00500 0.01124 D45 -0.00096 0.00009 -0.00121 -0.00399 -0.00521 -0.00616 D46 -3.13131 0.00007 -0.00057 -0.00103 -0.00161 -3.13291 D47 -3.13998 -0.00004 -0.00043 -0.00330 -0.00373 3.13948 D48 0.00092 0.00000 -0.00080 -0.00424 -0.00504 -0.00411 D49 -0.00222 -0.00008 0.00076 0.00176 0.00253 0.00031 D50 3.13868 -0.00004 0.00040 0.00082 0.00122 3.13990 D51 0.00381 -0.00005 0.00109 0.00445 0.00555 0.00936 D52 -3.13696 -0.00003 0.00028 0.00063 0.00091 -3.13605 D53 3.13438 -0.00004 0.00046 0.00153 0.00200 3.13637 D54 -0.00640 -0.00001 -0.00035 -0.00229 -0.00264 -0.00904 D55 -0.00349 0.00001 -0.00050 -0.00261 -0.00311 -0.00660 D56 3.13962 0.00002 -0.00035 -0.00147 -0.00182 3.13780 D57 3.13728 -0.00002 0.00032 0.00123 0.00154 3.13882 D58 -0.00279 -0.00001 0.00046 0.00236 0.00282 0.00004 D59 0.00033 0.00000 0.00005 0.00039 0.00044 0.00078 D60 -3.14046 -0.00001 0.00036 0.00195 0.00231 -3.13815 D61 3.14040 -0.00001 -0.00010 -0.00075 -0.00085 3.13956 D62 -0.00039 -0.00001 0.00021 0.00081 0.00102 0.00063 D63 0.00254 0.00004 -0.00019 0.00002 -0.00018 0.00236 D64 -3.13834 -0.00000 0.00019 0.00098 0.00117 -3.13717 D65 -3.13985 0.00004 -0.00050 -0.00154 -0.00204 3.14129 D66 0.00246 0.00000 -0.00012 -0.00058 -0.00070 0.00176 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.126706 0.001800 NO RMS Displacement 0.021774 0.001200 NO Predicted change in Energy=-9.820942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004768 -0.046825 0.003188 2 6 0 -0.002396 -0.042174 1.379422 3 6 0 1.211778 -0.018794 2.218129 4 6 0 1.084396 0.160382 3.598787 5 6 0 2.208194 0.197137 4.412818 6 6 0 3.476621 0.049299 3.865249 7 6 0 3.614177 -0.145364 2.495774 8 6 0 2.493714 -0.174095 1.679271 9 1 0 2.622871 -0.334338 0.619786 10 1 0 4.598222 -0.269499 2.063242 11 1 0 4.353288 0.075132 4.501137 12 1 0 2.093091 0.345157 5.478079 13 1 0 0.097384 0.278940 4.021216 14 8 0 -1.139606 -0.035601 2.053700 15 1 0 -1.871097 -0.027142 1.346445 16 6 0 -1.240736 -0.063775 -0.725378 17 8 0 -2.339761 -0.089755 -0.120814 18 6 0 -1.254095 -0.059799 -2.219094 19 6 0 -0.097786 -0.172714 -2.996768 20 6 0 -0.173688 -0.167075 -4.383851 21 6 0 -1.405052 -0.037325 -5.014381 22 6 0 -2.562353 0.078974 -4.250280 23 6 0 -2.487590 0.066426 -2.865388 24 1 0 -3.377844 0.151706 -2.257818 25 1 0 -3.524026 0.177038 -4.736882 26 1 0 -1.462684 -0.029519 -6.096355 27 1 0 0.729597 -0.260489 -4.973091 28 1 0 0.869946 -0.279702 -2.529393 29 1 0 0.929967 -0.011888 -0.521910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376244 0.000000 3 C 2.527198 1.475871 0.000000 4 C 3.762651 2.479461 1.398051 0.000000 5 C 4.939793 3.761047 2.419945 1.388135 0.000000 6 C 5.200464 4.276829 2.801278 2.409582 1.389460 7 C 4.395390 3.786356 2.421699 2.776673 2.401907 8 C 3.011289 2.517514 1.399230 2.404702 2.773376 9 H 2.714285 2.748534 2.155331 3.389116 3.852470 10 H 5.047863 4.656713 3.399241 3.858713 3.383858 11 H 6.264110 5.360117 3.884590 3.392221 2.150376 12 H 5.876146 4.619533 3.396535 2.140875 1.081637 13 H 4.032507 2.663109 2.140478 1.080137 2.148386 14 O 2.343626 1.322097 2.357186 2.715122 4.102118 15 H 2.299546 1.869052 3.203751 3.720638 5.108186 16 C 1.434822 2.442158 3.831590 4.914762 6.193888 17 O 2.338678 2.777814 4.253131 5.061902 6.428066 18 C 2.549416 3.810036 5.076530 6.274134 7.485701 19 C 3.004036 4.379175 5.379014 6.708938 7.768931 20 C 4.391937 5.767171 6.747417 8.087801 9.120713 21 C 5.209307 6.545852 7.691380 8.967892 10.098643 22 C 4.964782 6.185596 7.489589 8.655245 9.890468 23 C 3.795519 4.919999 6.287665 7.386032 8.662549 24 H 4.065613 4.965959 6.413096 7.362845 8.700763 25 H 5.907923 7.061098 8.416553 9.524768 10.797025 26 H 6.271382 7.617075 8.734042 10.025939 11.134156 27 H 5.034709 6.398273 7.211418 8.589535 9.512674 28 H 2.689484 4.012011 4.766958 6.147703 7.086084 29 H 1.072696 2.117848 2.754501 4.127186 5.101872 6 7 8 9 10 6 C 0.000000 7 C 1.390063 0.000000 8 C 2.407179 1.386701 0.000000 9 H 3.377736 2.130195 1.079291 0.000000 10 H 2.146357 1.082052 2.141375 2.447402 0.000000 11 H 1.083313 2.148578 3.388666 4.269297 2.474287 12 H 2.145440 3.383557 3.855005 4.934105 4.279556 13 H 3.390620 3.856792 3.381175 4.280646 4.938825 14 O 4.959685 4.775556 3.655187 4.037523 5.742601 15 H 5.911710 5.605637 4.379948 4.562692 6.513419 16 C 6.583320 5.826891 4.443043 4.100016 6.473960 17 O 7.052542 6.503769 5.158479 5.023548 7.275852 18 C 7.707840 6.777712 5.408917 4.813053 7.254790 19 C 7.740345 6.629286 5.346140 4.528527 6.904024 20 C 9.023260 7.853511 6.623937 5.734554 8.021635 21 C 10.133413 9.033646 7.747519 6.932259 9.283638 22 C 10.115923 9.149268 7.796630 7.125652 9.552792 23 C 8.992974 8.125176 6.747234 6.198698 8.637880 24 H 9.191634 8.460097 7.076865 6.672737 9.081112 25 H 11.091530 10.167064 8.803608 8.169439 10.602452 26 H 11.119195 9.980612 8.725500 7.867097 10.167162 27 H 9.260581 8.007372 6.882841 5.905100 8.029715 28 H 6.913353 5.727230 4.512276 3.604589 5.915441 29 H 5.073101 4.040943 2.704961 2.067213 4.495049 11 12 13 14 15 11 H 0.000000 12 H 2.477059 0.000000 13 H 4.287725 2.471776 0.000000 14 O 6.014491 4.724582 2.345251 0.000000 15 H 6.978934 5.737926 3.335117 1.017527 0.000000 16 C 7.656949 7.054396 4.943499 2.781060 2.165905 17 O 8.135511 7.154505 4.819962 2.484314 1.541563 18 C 8.753426 8.403220 6.393959 4.274395 3.618677 19 C 8.723077 8.768760 7.035210 5.158625 4.693540 20 C 9.974728 10.132045 8.421257 6.510941 5.978049 21 C 11.122779 11.066842 9.165116 7.073063 6.377884 22 C 11.154076 10.788187 8.690906 6.463552 5.640251 23 C 10.053029 9.522278 7.358843 5.101460 4.257741 24 H 10.269360 9.476954 7.177721 4.861479 3.910625 25 H 12.140983 11.658717 9.477831 7.200185 6.307196 26 H 12.088975 12.114100 10.241787 8.156458 7.453997 27 H 10.149127 10.557124 9.032621 7.274633 6.837733 28 H 7.854167 8.124417 6.619624 5.010252 4.753864 29 H 6.079285 6.122108 4.627934 3.304158 3.367037 16 17 18 19 20 16 C 0.000000 17 O 1.254603 0.000000 18 C 1.493781 2.362698 0.000000 19 C 2.545077 3.647526 1.398062 0.000000 20 C 3.812308 4.782399 2.421769 1.389170 0.000000 21 C 4.292231 4.982311 2.799450 2.407911 1.389482 22 C 3.767225 4.138901 2.420024 2.776461 2.405016 23 C 2.480169 2.752986 1.398263 2.405330 2.777480 24 H 2.638567 2.388033 2.134606 3.377880 3.858530 25 H 4.622074 4.773022 3.398225 3.858685 3.386416 26 H 5.375670 6.039865 3.882986 3.389822 2.147812 27 H 4.686574 5.744101 3.399973 2.144323 1.082522 28 H 2.784973 4.017406 2.157821 1.079995 2.130932 29 H 2.180836 3.295158 2.766379 2.684597 4.019544 21 22 23 24 25 21 C 0.000000 22 C 1.391661 0.000000 23 C 2.408489 1.386965 0.000000 24 H 3.395037 2.154117 1.081187 0.000000 25 H 2.147792 1.082226 2.142177 2.483499 0.000000 26 H 1.083536 2.151519 3.390985 4.293605 2.477895 27 H 2.146680 3.387422 3.859997 4.941020 4.282585 28 H 3.377798 3.856265 3.392012 4.278268 4.938482 29 H 5.063127 5.109335 4.144601 4.647297 6.135123 26 27 28 29 26 H 0.000000 27 H 2.474098 0.000000 28 H 4.269305 2.447800 0.000000 29 H 6.066261 4.462619 2.026158 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003046 -0.077840 -0.021105 2 6 0 1.209383 -0.739343 -0.055908 3 6 0 2.530234 -0.082152 -0.015313 4 6 0 3.679323 -0.866954 0.119691 5 6 0 4.935049 -0.277539 0.171281 6 6 0 5.066654 1.102821 0.082494 7 6 0 3.932134 1.891811 -0.067957 8 6 0 2.675924 1.306155 -0.111346 9 1 0 1.809103 1.936871 -0.236602 10 1 0 4.027382 2.966831 -0.146049 11 1 0 6.046973 1.562325 0.119877 12 1 0 5.813606 -0.898206 0.284638 13 1 0 3.573747 -1.939457 0.192401 14 8 0 1.250854 -2.059785 -0.107419 15 1 0 0.278430 -2.359348 -0.103553 16 6 0 -1.231822 -0.807473 -0.059182 17 8 0 -1.233248 -2.059475 -0.139911 18 6 0 -2.546266 -0.099333 -0.012759 19 6 0 -2.669987 1.292306 -0.063865 20 6 0 -3.921236 1.894246 -0.020972 21 6 0 -5.066751 1.114978 0.084846 22 6 0 -4.955366 -0.271134 0.139688 23 6 0 -3.706646 -0.872711 0.089918 24 1 0 -3.603674 -1.948332 0.127358 25 1 0 -5.844915 -0.882395 0.218897 26 1 0 -6.041979 1.585741 0.121761 27 1 0 -4.001937 2.972789 -0.066622 28 1 0 -1.794428 1.918527 -0.151231 29 1 0 -0.005183 0.991701 0.060698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3495408 0.2004658 0.1748039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1047.2374912852 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.35D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 8.48D-07 NBFU= 528 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000101 0.000007 0.000078 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495622850 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644394 0.000327913 0.000126607 2 6 0.000041747 0.001155536 -0.000219086 3 6 0.000052370 -0.000527782 -0.000661665 4 6 -0.000034747 0.000780424 0.001264994 5 6 -0.000634336 0.000429278 0.000383462 6 6 0.000268124 -0.000825929 0.001055082 7 6 -0.000001259 0.000874451 -0.001355206 8 6 0.000552583 -0.000648067 0.000140216 9 1 0.000338846 -0.000267902 -0.001758107 10 1 0.000647535 -0.000262461 -0.000647065 11 1 -0.000002565 0.000136464 0.000183628 12 1 -0.000294637 0.000084909 0.001203344 13 1 -0.000430983 -0.000092915 0.000592928 14 8 -0.001038394 0.000307860 0.000479752 15 1 -0.000026566 -0.001829308 0.000208417 16 6 0.000398914 -0.002317862 0.000053705 17 8 -0.000950058 0.002059760 0.000380208 18 6 0.000374737 0.001086900 0.000122981 19 6 0.000087061 -0.000577174 -0.000401452 20 6 0.000724673 0.000454591 0.000472455 21 6 -0.000438179 -0.000181301 -0.000500579 22 6 -0.000400081 -0.000062483 0.000300305 23 6 -0.000656675 -0.000260848 -0.000388666 24 1 -0.000473312 0.000037457 0.000061964 25 1 -0.000824808 0.000227839 -0.000301414 26 1 -0.000107669 0.000008861 -0.000056937 27 1 0.000624734 -0.000146304 -0.000145953 28 1 0.001094107 -0.000165605 0.000382063 29 1 0.001753232 0.000193697 -0.000975980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317862 RMS 0.000709959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398408 RMS 0.000663810 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 8.43D-05 DEPred=-9.82D-05 R=-8.59D-01 Trust test=-8.59D-01 RLast= 9.43D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00637 0.00965 0.01518 0.01704 0.01753 Eigenvalues --- 0.01785 0.01979 0.02033 0.02061 0.02099 Eigenvalues --- 0.02141 0.02150 0.02154 0.02169 0.02174 Eigenvalues --- 0.02181 0.02193 0.02194 0.02202 0.02210 Eigenvalues --- 0.02216 0.02217 0.02223 0.02372 0.02545 Eigenvalues --- 0.10010 0.15783 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16231 0.21979 0.22000 Eigenvalues --- 0.22000 0.22092 0.22382 0.23472 0.23738 Eigenvalues --- 0.24981 0.24998 0.24999 0.25000 0.25080 Eigenvalues --- 0.25295 0.32911 0.34887 0.35393 0.35421 Eigenvalues --- 0.35439 0.35479 0.35549 0.35557 0.35562 Eigenvalues --- 0.35644 0.35735 0.35803 0.36499 0.40207 Eigenvalues --- 0.41765 0.42008 0.42366 0.42450 0.44509 Eigenvalues --- 0.45775 0.45946 0.46189 0.46986 0.47002 Eigenvalues --- 0.47622 0.47668 0.47972 0.49423 0.60426 Eigenvalues --- 0.80102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.76722803D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36929 0.33132 0.29939 Iteration 1 RMS(Cart)= 0.01503786 RMS(Int)= 0.00006178 Iteration 2 RMS(Cart)= 0.00011041 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60072 0.00087 0.00156 -0.00046 0.00109 2.60182 R2 2.71142 0.00048 0.00078 -0.00015 0.00062 2.71204 R3 2.02710 0.00201 0.00462 -0.00080 0.00382 2.03092 R4 2.78899 0.00060 0.00126 -0.00011 0.00115 2.79014 R5 2.49840 0.00126 0.00225 -0.00060 0.00164 2.50004 R6 2.64193 0.00240 0.00436 -0.00069 0.00366 2.64560 R7 2.64416 0.00134 0.00254 -0.00047 0.00207 2.64623 R8 2.62320 0.00024 0.00043 -0.00009 0.00035 2.62354 R9 2.04116 0.00062 0.00144 -0.00026 0.00118 2.04235 R10 2.62570 0.00134 0.00223 -0.00031 0.00191 2.62761 R11 2.04400 0.00123 0.00300 -0.00058 0.00242 2.04642 R12 2.62684 0.00239 0.00401 -0.00056 0.00346 2.63029 R13 2.04716 0.00011 0.00026 -0.00005 0.00021 2.04737 R14 2.62049 0.00023 0.00035 -0.00004 0.00031 2.62080 R15 2.04478 0.00088 0.00219 -0.00045 0.00174 2.04652 R16 2.03957 0.00181 0.00428 -0.00078 0.00350 2.04307 R17 1.92285 -0.00014 0.00035 -0.00041 -0.00006 1.92279 R18 2.37086 0.00097 0.00173 -0.00070 0.00103 2.37189 R19 2.82284 0.00046 0.00115 -0.00017 0.00098 2.82381 R20 2.64195 0.00096 0.00178 -0.00033 0.00145 2.64341 R21 2.64233 0.00139 0.00246 -0.00037 0.00208 2.64442 R22 2.62515 0.00015 0.00024 -0.00003 0.00021 2.62536 R23 2.04089 0.00116 0.00285 -0.00054 0.00230 2.04320 R24 2.62574 0.00156 0.00268 -0.00042 0.00227 2.62801 R25 2.04567 0.00061 0.00152 -0.00031 0.00121 2.04688 R26 2.62986 0.00088 0.00145 -0.00019 0.00126 2.63112 R27 2.04759 0.00006 0.00015 -0.00003 0.00012 2.04771 R28 2.62098 0.00011 0.00020 -0.00005 0.00015 2.62113 R29 2.04511 0.00089 0.00220 -0.00044 0.00176 2.04687 R30 2.04315 0.00043 0.00096 -0.00015 0.00080 2.04395 A1 2.10516 -0.00024 -0.00102 -0.00040 -0.00142 2.10374 A2 2.08048 0.00014 0.00090 -0.00003 0.00087 2.08134 A3 2.09722 0.00009 0.00018 0.00034 0.00053 2.09775 A4 2.17699 -0.00063 -0.00016 -0.00076 -0.00092 2.17607 A5 2.10428 0.00051 0.00037 0.00031 0.00068 2.10496 A6 2.00174 0.00013 -0.00012 0.00051 0.00039 2.00213 A7 2.08092 0.00018 -0.00042 0.00059 0.00017 2.08108 A8 2.13307 -0.00072 -0.00065 -0.00082 -0.00147 2.13160 A9 2.06919 0.00054 0.00107 0.00023 0.00130 2.07050 A10 2.10453 -0.00002 0.00026 -0.00018 0.00009 2.10462 A11 2.07550 0.00038 0.00133 0.00010 0.00143 2.07694 A12 2.10311 -0.00035 -0.00157 0.00008 -0.00149 2.10162 A13 2.10034 -0.00052 -0.00146 0.00000 -0.00146 2.09888 A14 2.08865 0.00009 -0.00002 0.00007 0.00005 2.08870 A15 2.09420 0.00042 0.00148 -0.00007 0.00141 2.09561 A16 2.08689 0.00053 0.00133 0.00014 0.00148 2.08837 A17 2.10006 -0.00044 -0.00137 -0.00004 -0.00141 2.09865 A18 2.09619 -0.00009 0.00006 -0.00010 -0.00003 2.09616 A19 2.09790 -0.00001 0.00025 -0.00018 0.00007 2.09797 A20 2.09425 0.00036 0.00155 -0.00011 0.00145 2.09570 A21 2.09102 -0.00035 -0.00181 0.00029 -0.00151 2.08951 A22 2.10740 -0.00052 -0.00139 -0.00001 -0.00140 2.10600 A23 2.09920 0.00039 0.00220 -0.00067 0.00154 2.10074 A24 2.07646 0.00013 -0.00075 0.00066 -0.00009 2.07637 A25 1.83787 0.00031 -0.00053 0.00142 0.00089 1.83875 A26 2.10616 0.00022 0.00038 -0.00033 0.00010 2.10625 A27 2.11230 -0.00015 0.00008 -0.00030 -0.00018 2.11212 A28 2.06471 -0.00006 -0.00055 0.00061 0.00010 2.06481 A29 2.15150 -0.00021 -0.00014 -0.00041 -0.00055 2.15095 A30 2.06045 -0.00013 -0.00053 0.00024 -0.00028 2.06017 A31 2.07123 0.00034 0.00065 0.00017 0.00083 2.07205 A32 2.10586 -0.00033 -0.00084 -0.00001 -0.00085 2.10501 A33 2.10411 0.00030 0.00164 -0.00049 0.00115 2.10526 A34 2.07312 0.00003 -0.00077 0.00050 -0.00027 2.07286 A35 2.09660 -0.00005 0.00003 -0.00011 -0.00007 2.09652 A36 2.09158 -0.00020 -0.00113 0.00020 -0.00092 2.09066 A37 2.09500 0.00025 0.00109 -0.00009 0.00100 2.09600 A38 2.08934 0.00035 0.00084 0.00011 0.00095 2.09029 A39 2.09548 -0.00007 0.00001 -0.00006 -0.00006 2.09543 A40 2.09836 -0.00028 -0.00085 -0.00005 -0.00090 2.09747 A41 2.09746 -0.00033 -0.00093 0.00000 -0.00093 2.09653 A42 2.09401 0.00028 0.00097 -0.00004 0.00093 2.09494 A43 2.09172 0.00005 -0.00004 0.00004 0.00000 2.09172 A44 2.10585 0.00002 0.00025 -0.00016 0.00010 2.10595 A45 2.06435 0.00021 0.00070 0.00010 0.00080 2.06515 A46 2.11298 -0.00023 -0.00095 0.00006 -0.00090 2.11208 D1 -3.13639 0.00098 -0.00295 0.00630 0.00335 -3.13303 D2 -0.01551 0.00169 0.00675 0.00997 0.01672 0.00122 D3 -0.02228 0.00064 -0.00015 0.00243 0.00228 -0.01999 D4 3.09860 0.00135 0.00955 0.00611 0.01565 3.11426 D5 -0.01401 0.00139 0.02239 -0.00355 0.01884 0.00483 D6 3.13445 0.00013 0.00969 0.00065 0.01034 -3.13840 D7 -3.12785 0.00173 0.01956 0.00036 0.01991 -3.10794 D8 0.02060 0.00047 0.00686 0.00455 0.01141 0.03201 D9 2.99627 0.00017 0.01821 -0.01330 0.00491 3.00118 D10 -0.14853 0.00020 0.01896 -0.01283 0.00613 -0.14240 D11 -0.12570 -0.00051 0.00902 -0.01678 -0.00776 -0.13346 D12 3.01269 -0.00048 0.00977 -0.01631 -0.00654 3.00615 D13 -0.00825 0.00138 0.00262 0.00296 0.00558 -0.00267 D14 3.11461 0.00201 0.01139 0.00627 0.01766 3.13228 D15 -3.13294 -0.00009 -0.00430 0.00127 -0.00303 -3.13596 D16 -0.00105 0.00010 0.00155 0.00114 0.00269 0.00164 D17 0.01175 -0.00012 -0.00502 0.00081 -0.00420 0.00754 D18 -3.13956 0.00007 0.00083 0.00068 0.00151 -3.13804 D19 3.14011 -0.00007 -0.00048 -0.00113 -0.00160 3.13851 D20 -0.01867 0.00002 0.00464 -0.00284 0.00179 -0.01687 D21 -0.00467 -0.00003 0.00026 -0.00065 -0.00039 -0.00505 D22 3.11974 0.00005 0.00538 -0.00236 0.00301 3.12275 D23 -0.00562 0.00006 0.00232 -0.00041 0.00191 -0.00371 D24 3.13231 0.00015 0.00583 -0.00100 0.00483 3.13714 D25 -3.13735 -0.00014 -0.00363 -0.00028 -0.00391 -3.14126 D26 0.00058 -0.00004 -0.00011 -0.00087 -0.00098 -0.00041 D27 -0.00776 0.00017 0.00520 -0.00017 0.00503 -0.00273 D28 -3.13847 -0.00003 -0.00166 0.00045 -0.00121 -3.13968 D29 3.13751 0.00008 0.00167 0.00042 0.00210 3.13961 D30 0.00681 -0.00013 -0.00519 0.00104 -0.00414 0.00266 D31 0.01482 -0.00032 -0.00994 0.00033 -0.00960 0.00522 D32 -3.13274 -0.00005 -0.00182 0.00019 -0.00163 -3.13437 D33 -3.13764 -0.00012 -0.00310 -0.00028 -0.00338 -3.14102 D34 -0.00201 0.00016 0.00502 -0.00042 0.00459 0.00258 D35 -0.00860 0.00026 0.00723 0.00008 0.00732 -0.00128 D36 -3.13323 0.00017 0.00217 0.00179 0.00395 -3.12927 D37 3.13895 -0.00002 -0.00086 0.00022 -0.00064 3.13831 D38 0.01432 -0.00011 -0.00592 0.00193 -0.00400 0.01032 D39 0.11389 0.00074 -0.00651 0.01220 0.00569 0.11959 D40 -3.02516 0.00057 -0.01327 0.01217 -0.00110 -3.02625 D41 -3.02100 -0.00049 -0.01890 0.01630 -0.00261 -3.02360 D42 0.12313 -0.00066 -0.02566 0.01627 -0.00940 0.11374 D43 3.13799 0.00000 -0.00099 0.00069 -0.00030 3.13769 D44 0.01124 -0.00007 -0.00460 0.00138 -0.00321 0.00803 D45 -0.00616 0.00018 0.00582 0.00071 0.00653 0.00037 D46 -3.13291 0.00011 0.00221 0.00141 0.00362 -3.12929 D47 3.13948 0.00005 0.00326 -0.00118 0.00208 3.14155 D48 -0.00411 0.00009 0.00485 -0.00093 0.00392 -0.00019 D49 0.00031 -0.00012 -0.00319 -0.00121 -0.00440 -0.00409 D50 3.13990 -0.00007 -0.00159 -0.00095 -0.00255 3.13735 D51 0.00936 -0.00016 -0.00579 0.00018 -0.00561 0.00376 D52 -3.13605 -0.00003 -0.00116 -0.00026 -0.00142 -3.13747 D53 3.13637 -0.00009 -0.00223 -0.00051 -0.00274 3.13364 D54 -0.00904 0.00004 0.00240 -0.00096 0.00145 -0.00759 D55 -0.00660 0.00008 0.00301 -0.00060 0.00241 -0.00419 D56 3.13780 0.00005 0.00189 -0.00012 0.00177 3.13957 D57 3.13882 -0.00005 -0.00163 -0.00015 -0.00178 3.13704 D58 0.00004 -0.00008 -0.00275 0.00033 -0.00242 -0.00238 D59 0.00078 -0.00002 -0.00039 0.00011 -0.00029 0.00049 D60 -3.13815 -0.00007 -0.00222 0.00036 -0.00186 -3.14001 D61 3.13956 0.00001 0.00073 -0.00038 0.00036 3.13991 D62 0.00063 -0.00004 -0.00109 -0.00013 -0.00122 -0.00059 D63 0.00236 0.00004 0.00051 0.00081 0.00132 0.00368 D64 -3.13717 -0.00001 -0.00113 0.00055 -0.00058 -3.13775 D65 3.14129 0.00009 0.00234 0.00056 0.00290 -3.13900 D66 0.00176 0.00005 0.00070 0.00030 0.00099 0.00275 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.064817 0.001800 NO RMS Displacement 0.015064 0.001200 NO Predicted change in Energy=-1.379524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003509 -0.036350 0.002688 2 6 0 -0.002577 -0.037358 1.379509 3 6 0 1.211946 -0.014895 2.218807 4 6 0 1.083711 0.152642 3.602807 5 6 0 2.207312 0.184634 4.417624 6 6 0 3.476436 0.045756 3.866759 7 6 0 3.615508 -0.129048 2.492908 8 6 0 2.494917 -0.158423 1.676320 9 1 0 2.625357 -0.306841 0.613385 10 1 0 4.600326 -0.244616 2.057468 11 1 0 4.353029 0.068976 4.503039 12 1 0 2.091226 0.319125 5.485867 13 1 0 0.096091 0.260646 4.028237 14 8 0 -1.140714 -0.051134 2.053817 15 1 0 -1.872579 -0.056528 1.346964 16 6 0 -1.240055 -0.048733 -0.725640 17 8 0 -2.339685 -0.055455 -0.120520 18 6 0 -1.253553 -0.051860 -2.219872 19 6 0 -0.097747 -0.182803 -2.996850 20 6 0 -0.174207 -0.183294 -4.384027 21 6 0 -1.406083 -0.048471 -5.015136 22 6 0 -2.563188 0.081985 -4.251805 23 6 0 -2.487564 0.078089 -2.866830 24 1 0 -3.377548 0.174913 -2.259840 25 1 0 -3.525076 0.185782 -4.738861 26 1 0 -1.464330 -0.047105 -6.097169 27 1 0 0.728848 -0.289381 -4.972655 28 1 0 0.870378 -0.296532 -2.529067 29 1 0 0.933090 0.000595 -0.523086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376822 0.000000 3 C 2.527641 1.476479 0.000000 4 C 3.765451 2.481769 1.399989 0.000000 5 C 4.942491 3.763380 2.421850 1.388318 0.000000 6 C 5.200750 4.277482 2.801310 2.409612 1.390473 7 C 4.393981 3.786635 2.421833 2.778709 2.405398 8 C 3.009664 2.517982 1.400324 2.408239 2.777616 9 H 2.712388 2.750565 2.158783 3.394767 3.858567 10 H 5.045868 4.657177 3.399988 3.861666 3.388378 11 H 6.264477 5.360881 3.884734 3.392029 2.150529 12 H 5.880436 4.623123 3.399763 2.142130 1.082917 13 H 4.037718 2.667265 2.143617 1.080763 2.148175 14 O 2.345332 1.322965 2.358716 2.718264 4.105173 15 H 2.302370 1.870383 3.205641 3.724544 5.112007 16 C 1.435152 2.441953 3.831869 4.916899 6.196124 17 O 2.339501 2.777136 4.253019 5.062223 6.428652 18 C 2.550025 3.810604 5.077590 6.277597 7.489317 19 C 3.004590 4.379810 5.380201 6.712961 7.773205 20 C 4.392494 5.767938 6.748867 8.092264 9.125572 21 C 5.210175 6.546865 7.693187 8.972651 10.103856 22 C 4.966556 6.187299 7.491985 8.660242 9.895817 23 C 3.797073 4.921370 6.289572 7.390248 8.666976 24 H 4.067899 4.967932 6.415431 7.367086 8.705129 25 H 5.910420 7.063444 8.419548 9.530238 10.802846 26 H 6.272350 7.618237 8.736072 10.031050 11.139817 27 H 5.035316 6.399100 7.212895 8.594176 9.517766 28 H 2.690940 4.013252 4.768469 6.152004 7.090516 29 H 1.074719 2.120562 2.756081 4.131441 5.105696 6 7 8 9 10 6 C 0.000000 7 C 1.391892 0.000000 8 C 2.408960 1.386868 0.000000 9 H 3.381287 2.131811 1.081145 0.000000 10 H 2.149646 1.082973 2.141366 2.447396 0.000000 11 H 1.083424 2.150297 3.390373 4.272645 2.477965 12 H 2.148266 3.388524 3.860527 4.941479 4.285709 13 H 3.391016 3.859455 3.385484 4.287242 4.942404 14 O 4.961272 4.777083 3.656751 4.040238 5.744300 15 H 5.913695 5.606919 4.381082 4.564233 6.514498 16 C 6.583642 5.825975 4.442011 4.098904 6.472565 17 O 7.052368 6.503825 5.158741 5.025281 7.276205 18 C 7.709047 6.776726 5.407652 4.810229 7.252633 19 C 7.741844 6.627865 5.344251 4.523768 6.900857 20 C 9.025250 7.852205 6.622134 5.729481 8.018278 21 C 10.135873 9.032917 7.746320 6.928168 9.281010 22 C 10.118767 9.149425 7.796467 7.123360 9.551414 23 C 8.995085 8.125096 6.746945 6.196937 8.636610 24 H 9.193965 8.460723 7.077451 6.672509 9.080838 25 H 11.094930 10.167868 8.804167 8.168050 10.601768 26 H 11.122035 9.980025 8.724401 7.862858 10.164505 27 H 9.262656 8.005819 6.880772 5.899228 8.025769 28 H 6.914860 5.725733 4.510375 3.599314 5.911980 29 H 5.073598 4.038366 2.702218 2.061517 4.490881 11 12 13 14 15 11 H 0.000000 12 H 2.478766 0.000000 13 H 4.287622 2.471573 0.000000 14 O 6.016172 4.728795 2.350580 0.000000 15 H 6.981028 5.743117 3.341480 1.017495 0.000000 16 C 7.657384 7.058015 4.947762 2.781233 2.166987 17 O 8.135428 7.155757 4.821317 2.483000 1.540031 18 C 8.754764 8.408543 6.399849 4.275179 3.620157 19 C 8.724742 8.774966 7.041738 5.158910 4.694112 20 C 9.976946 10.139006 8.428306 6.511332 5.978695 21 C 11.125503 11.074176 9.172496 7.073933 6.379185 22 C 11.157129 10.795465 8.698436 6.465448 5.642902 23 C 10.055285 9.528430 7.365497 5.103280 4.260562 24 H 10.271785 9.482840 7.184248 4.864376 3.915038 25 H 12.144583 11.666435 9.485803 7.202901 6.310842 26 H 12.092128 12.121998 10.249560 8.157409 7.455325 27 H 10.151447 10.564423 9.039854 7.274842 6.838071 28 H 7.855760 8.130724 6.626327 5.010742 4.754475 29 H 6.079687 6.127827 4.634948 3.308137 3.372258 16 17 18 19 20 16 C 0.000000 17 O 1.255150 0.000000 18 C 1.494297 2.363679 0.000000 19 C 2.545828 3.649079 1.398831 0.000000 20 C 3.812865 4.783632 2.421947 1.389283 0.000000 21 C 4.292708 4.982864 2.799424 2.408997 1.390681 22 C 3.768502 4.139609 2.421117 2.779105 2.407298 23 C 2.481342 2.753529 1.399365 2.407529 2.778817 24 H 2.640580 2.388916 2.136440 3.380568 3.860295 25 H 4.624096 4.774141 3.400235 3.862259 3.389756 26 H 5.376210 6.040419 3.883025 3.390862 2.148911 27 H 4.687390 5.745766 3.400609 2.144393 1.083165 28 H 2.787056 4.020413 2.160220 1.081213 2.131868 29 H 2.183121 3.297917 2.768256 2.686218 4.020794 21 22 23 24 25 21 C 0.000000 22 C 1.392330 0.000000 23 C 2.408493 1.387044 0.000000 24 H 3.395325 2.154007 1.081612 0.000000 25 H 2.149729 1.083156 2.143019 2.483431 0.000000 26 H 1.083601 2.151632 3.390836 4.293576 2.479095 27 H 2.148900 3.390433 3.861973 4.943422 4.286760 28 H 3.379993 3.860114 3.395615 4.282478 4.943262 29 H 5.064844 5.112135 4.147290 4.650623 6.138590 26 27 28 29 26 H 0.000000 27 H 2.476542 0.000000 28 H 4.271350 2.447693 0.000000 29 H 6.067973 4.463682 2.028836 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003300 -0.076803 -0.013015 2 6 0 1.209526 -0.739307 -0.054767 3 6 0 2.530936 -0.081905 -0.013677 4 6 0 3.682568 -0.868598 0.108094 5 6 0 4.938737 -0.279399 0.156169 6 6 0 5.067634 1.102946 0.079222 7 6 0 3.930058 1.894564 -0.049720 8 6 0 2.673813 1.308734 -0.095022 9 1 0 1.804592 1.941791 -0.207125 10 1 0 4.023024 2.971441 -0.116986 11 1 0 6.048154 1.562414 0.114975 12 1 0 5.819415 -0.901817 0.254718 13 1 0 3.579417 -1.942758 0.168000 14 8 0 1.250636 -2.059533 -0.129272 15 1 0 0.278316 -2.359161 -0.139943 16 6 0 -1.231468 -0.807404 -0.048111 17 8 0 -1.232304 -2.060919 -0.112142 18 6 0 -2.546621 -0.099137 -0.007462 19 6 0 -2.670372 1.292627 -0.073846 20 6 0 -3.922135 1.894096 -0.035989 21 6 0 -5.068231 1.114018 0.073249 22 6 0 -4.957063 -0.272285 0.139503 23 6 0 -3.707671 -0.873225 0.097301 24 1 0 -3.604789 -1.948912 0.144159 25 1 0 -5.846963 -0.884091 0.223155 26 1 0 -6.043950 1.584319 0.104575 27 1 0 -4.002706 2.972797 -0.092177 28 1 0 -1.794426 1.919630 -0.166625 29 1 0 -0.004799 0.994437 0.073015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3488791 0.2003845 0.1747048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8054872873 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.36D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 8.77D-07 NBFU= 528 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000006 -0.000078 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495760618 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0041 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 -0.000118490 0.000394979 -0.000010482 2 6 -0.000143887 -0.000298882 -0.000019965 3 6 0.000007752 0.000010796 -0.000107262 4 6 -0.000024935 0.000222582 0.000236022 5 6 -0.000141902 0.000097769 0.000081512 6 6 0.000081561 -0.000160214 0.000234963 7 6 -0.000012749 0.000161133 -0.000283546 8 6 0.000152231 -0.000144461 0.000039309 9 1 0.000079429 -0.000080490 -0.000433102 10 1 0.000175690 -0.000071656 -0.000156626 11 1 0.000006479 0.000032714 0.000048970 12 1 -0.000067704 0.000017988 0.000308545 13 1 -0.000139683 -0.000026012 0.000143879 14 8 -0.000092582 -0.000214290 0.000313043 15 1 0.000116906 0.000394275 -0.000069242 16 6 0.000090331 -0.000942459 0.000063637 17 8 -0.000370956 0.000087413 -0.000056419 18 6 0.000042328 0.000464257 0.000019805 19 6 0.000025622 -0.000093846 -0.000083239 20 6 0.000148831 0.000066013 0.000109853 21 6 -0.000100754 -0.000043262 -0.000125429 22 6 -0.000091608 -0.000035022 0.000071204 23 6 -0.000125198 0.000020001 -0.000065814 24 1 -0.000128557 0.000001064 0.000022260 25 1 -0.000210428 0.000058421 -0.000084459 26 1 -0.000025750 0.000013302 -0.000019549 27 1 0.000157258 -0.000052308 -0.000044190 28 1 0.000278498 -0.000068362 0.000128263 29 1 0.000432268 0.000188560 -0.000261941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942459 RMS 0.000194243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563251 RMS 0.000161885 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-04 DEPred=-1.38D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 2.5227D-01 1.6027D-01 Trust test= 9.99D-01 RLast= 5.34D-02 DXMaxT set to 1.60D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00447 0.00940 0.01629 0.01704 0.01752 Eigenvalues --- 0.01953 0.02011 0.02060 0.02083 0.02137 Eigenvalues --- 0.02148 0.02153 0.02162 0.02175 0.02181 Eigenvalues --- 0.02192 0.02193 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02221 0.02225 0.02510 0.03035 Eigenvalues --- 0.12231 0.15929 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16503 0.21987 0.22000 Eigenvalues --- 0.22000 0.22045 0.22527 0.23472 0.23567 Eigenvalues --- 0.24759 0.25000 0.25000 0.25000 0.25111 Eigenvalues --- 0.26142 0.32916 0.34887 0.35397 0.35431 Eigenvalues --- 0.35452 0.35482 0.35549 0.35560 0.35565 Eigenvalues --- 0.35697 0.35746 0.35856 0.36692 0.40275 Eigenvalues --- 0.41807 0.42013 0.42382 0.42459 0.44614 Eigenvalues --- 0.45778 0.45947 0.46188 0.46982 0.47002 Eigenvalues --- 0.47627 0.47680 0.48077 0.49558 0.60717 Eigenvalues --- 0.80538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.95779143D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12028 -0.10124 0.53793 -0.55697 Iteration 1 RMS(Cart)= 0.01601569 RMS(Int)= 0.00005689 Iteration 2 RMS(Cart)= 0.00017518 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60182 0.00034 -0.00076 0.00108 0.00032 2.60214 R2 2.71204 0.00030 -0.00036 0.00090 0.00054 2.71258 R3 2.03092 0.00051 -0.00262 0.00353 0.00091 2.03183 R4 2.79014 0.00016 -0.00074 0.00112 0.00038 2.79052 R5 2.50004 0.00010 -0.00127 0.00115 -0.00012 2.49992 R6 2.64560 0.00053 -0.00249 0.00327 0.00078 2.64638 R7 2.64623 0.00035 -0.00143 0.00191 0.00048 2.64671 R8 2.62354 0.00009 -0.00024 0.00035 0.00011 2.62366 R9 2.04235 0.00018 -0.00081 0.00114 0.00033 2.04267 R10 2.62761 0.00033 -0.00127 0.00178 0.00051 2.62812 R11 2.04642 0.00031 -0.00168 0.00221 0.00052 2.04694 R12 2.63029 0.00056 -0.00230 0.00317 0.00088 2.63117 R13 2.04737 0.00003 -0.00015 0.00021 0.00006 2.04743 R14 2.62080 0.00009 -0.00020 0.00034 0.00014 2.62094 R15 2.04652 0.00023 -0.00123 0.00159 0.00036 2.04688 R16 2.04307 0.00045 -0.00241 0.00319 0.00078 2.04385 R17 1.92279 -0.00004 -0.00012 -0.00021 -0.00034 1.92245 R18 2.37189 0.00030 -0.00091 0.00083 -0.00008 2.37181 R19 2.82381 0.00007 -0.00067 0.00081 0.00014 2.82395 R20 2.64341 0.00022 -0.00100 0.00128 0.00028 2.64369 R21 2.64442 0.00032 -0.00141 0.00188 0.00048 2.64489 R22 2.62536 0.00005 -0.00014 0.00023 0.00009 2.62546 R23 2.04320 0.00031 -0.00161 0.00214 0.00053 2.04372 R24 2.62801 0.00038 -0.00153 0.00209 0.00056 2.62857 R25 2.04688 0.00016 -0.00086 0.00111 0.00026 2.04714 R26 2.63112 0.00022 -0.00084 0.00120 0.00036 2.63148 R27 2.04771 0.00002 -0.00009 0.00012 0.00004 2.04774 R28 2.62113 0.00005 -0.00011 0.00016 0.00005 2.62118 R29 2.04687 0.00023 -0.00123 0.00161 0.00037 2.04724 R30 2.04395 0.00012 -0.00054 0.00076 0.00023 2.04418 A1 2.10374 0.00017 0.00104 -0.00082 0.00021 2.10395 A2 2.08134 -0.00007 -0.00075 0.00058 -0.00017 2.08117 A3 2.09775 -0.00009 -0.00038 0.00032 -0.00007 2.09768 A4 2.17607 -0.00007 0.00012 -0.00092 -0.00081 2.17527 A5 2.10496 0.00018 -0.00003 0.00084 0.00081 2.10577 A6 2.00213 -0.00012 -0.00009 0.00009 -0.00001 2.00212 A7 2.08108 -0.00006 0.00015 0.00007 0.00022 2.08130 A8 2.13160 -0.00008 0.00051 -0.00143 -0.00092 2.13068 A9 2.07050 0.00013 -0.00067 0.00137 0.00070 2.07120 A10 2.10462 -0.00000 -0.00013 0.00002 -0.00012 2.10451 A11 2.07694 0.00008 -0.00081 0.00138 0.00056 2.07749 A12 2.10162 -0.00007 0.00094 -0.00138 -0.00044 2.10118 A13 2.09888 -0.00012 0.00088 -0.00142 -0.00054 2.09833 A14 2.08870 0.00003 0.00000 0.00009 0.00009 2.08880 A15 2.09561 0.00009 -0.00088 0.00132 0.00045 2.09605 A16 2.08837 0.00012 -0.00081 0.00147 0.00065 2.08902 A17 2.09865 -0.00010 0.00083 -0.00139 -0.00056 2.09809 A18 2.09616 -0.00002 -0.00002 -0.00006 -0.00008 2.09607 A19 2.09797 -0.00000 -0.00010 0.00001 -0.00011 2.09787 A20 2.09570 0.00008 -0.00090 0.00134 0.00043 2.09613 A21 2.08951 -0.00008 0.00104 -0.00136 -0.00033 2.08918 A22 2.10600 -0.00013 0.00084 -0.00140 -0.00057 2.10542 A23 2.10074 0.00009 -0.00121 0.00127 0.00006 2.10080 A24 2.07637 0.00004 0.00036 0.00015 0.00051 2.07687 A25 1.83875 -0.00026 -0.00003 -0.00020 -0.00023 1.83852 A26 2.10625 0.00036 -0.00001 0.00087 0.00089 2.10714 A27 2.11212 -0.00018 -0.00010 -0.00073 -0.00081 2.11131 A28 2.06481 -0.00018 -0.00006 -0.00014 -0.00017 2.06464 A29 2.15095 -0.00011 0.00023 -0.00088 -0.00065 2.15030 A30 2.06017 -0.00000 0.00021 -0.00009 0.00012 2.06029 A31 2.07205 0.00011 -0.00041 0.00094 0.00052 2.07258 A32 2.10501 -0.00009 0.00050 -0.00089 -0.00039 2.10462 A33 2.10526 0.00005 -0.00087 0.00085 -0.00003 2.10523 A34 2.07286 0.00004 0.00036 0.00005 0.00041 2.07327 A35 2.09652 -0.00001 0.00001 -0.00011 -0.00011 2.09642 A36 2.09066 -0.00005 0.00064 -0.00083 -0.00019 2.09047 A37 2.09600 0.00006 -0.00064 0.00094 0.00030 2.09630 A38 2.09029 0.00008 -0.00052 0.00098 0.00045 2.09074 A39 2.09543 -0.00001 0.00001 -0.00008 -0.00007 2.09536 A40 2.09747 -0.00007 0.00051 -0.00090 -0.00039 2.09708 A41 2.09653 -0.00008 0.00055 -0.00091 -0.00036 2.09617 A42 2.09494 0.00006 -0.00057 0.00087 0.00030 2.09524 A43 2.09172 0.00002 0.00002 0.00004 0.00006 2.09178 A44 2.10595 -0.00001 -0.00011 -0.00001 -0.00012 2.10583 A45 2.06515 0.00006 -0.00044 0.00085 0.00042 2.06557 A46 2.11208 -0.00005 0.00055 -0.00084 -0.00029 2.11179 D1 -3.13303 -0.00021 0.00835 -0.01015 -0.00180 -3.13483 D2 0.00122 -0.00034 0.00539 -0.00863 -0.00325 -0.00203 D3 -0.01999 -0.00017 0.00405 -0.00702 -0.00297 -0.02297 D4 3.11426 -0.00030 0.00109 -0.00551 -0.00443 3.10983 D5 0.00483 0.00007 0.00610 -0.00102 0.00508 0.00991 D6 -3.13840 -0.00016 -0.01087 0.00238 -0.00848 3.13631 D7 -3.10794 0.00003 0.01044 -0.00417 0.00627 -3.10167 D8 0.03201 -0.00020 -0.00652 -0.00077 -0.00729 0.02472 D9 3.00118 -0.00018 -0.00764 -0.01142 -0.01906 2.98212 D10 -0.14240 -0.00017 -0.00827 -0.01002 -0.01830 -0.16070 D11 -0.13346 -0.00006 -0.00484 -0.01285 -0.01769 -0.15115 D12 3.00615 -0.00005 -0.00547 -0.01146 -0.01693 2.98922 D13 -0.00267 -0.00031 0.00723 -0.01251 -0.00527 -0.00794 D14 3.13228 -0.00042 0.00455 -0.01114 -0.00659 3.12568 D15 -3.13596 -0.00001 0.00234 -0.00219 0.00015 -3.13582 D16 0.00164 0.00003 -0.00120 0.00315 0.00195 0.00358 D17 0.00754 -0.00002 0.00295 -0.00353 -0.00059 0.00696 D18 -3.13804 0.00002 -0.00060 0.00181 0.00122 -3.13683 D19 3.13851 -0.00001 0.00050 -0.00169 -0.00119 3.13731 D20 -0.01687 -0.00001 -0.00231 0.00024 -0.00206 -0.01894 D21 -0.00505 -0.00000 -0.00013 -0.00031 -0.00044 -0.00549 D22 3.12275 -0.00000 -0.00294 0.00162 -0.00131 3.12144 D23 -0.00371 0.00000 -0.00132 0.00138 0.00005 -0.00366 D24 3.13714 0.00003 -0.00334 0.00416 0.00081 3.13795 D25 -3.14126 -0.00004 0.00226 -0.00404 -0.00178 3.14015 D26 -0.00041 -0.00001 0.00025 -0.00126 -0.00102 -0.00142 D27 -0.00273 0.00003 -0.00314 0.00465 0.00151 -0.00122 D28 -3.13968 -0.00000 0.00090 -0.00080 0.00010 -3.13958 D29 3.13961 0.00001 -0.00111 0.00186 0.00075 3.14035 D30 0.00266 -0.00003 0.00293 -0.00359 -0.00066 0.00200 D31 0.00522 -0.00005 0.00596 -0.00848 -0.00253 0.00269 D32 -3.13437 0.00000 0.00111 -0.00110 0.00002 -3.13435 D33 -3.14102 -0.00002 0.00192 -0.00304 -0.00113 3.14104 D34 0.00258 0.00004 -0.00293 0.00434 0.00142 0.00400 D35 -0.00128 0.00004 -0.00432 0.00633 0.00201 0.00073 D36 -3.12927 0.00004 -0.00155 0.00442 0.00287 -3.12641 D37 3.13831 -0.00002 0.00049 -0.00102 -0.00053 3.13778 D38 0.01032 -0.00002 0.00326 -0.00294 0.00033 0.01065 D39 0.11959 0.00022 0.01276 0.01153 0.02429 0.14388 D40 -3.02625 0.00016 0.01694 0.00431 0.02125 -3.00500 D41 -3.02360 -0.00001 -0.00380 0.01486 0.01105 -3.01255 D42 0.11374 -0.00007 0.00038 0.00763 0.00801 0.12175 D43 3.13769 -0.00003 0.00018 -0.00124 -0.00106 3.13663 D44 0.00803 -0.00001 0.00239 -0.00260 -0.00021 0.00781 D45 0.00037 0.00002 -0.00403 0.00603 0.00200 0.00237 D46 -3.12929 0.00004 -0.00182 0.00467 0.00285 -3.12644 D47 3.14155 0.00003 -0.00150 0.00236 0.00086 -3.14077 D48 -0.00019 0.00003 -0.00274 0.00390 0.00116 0.00097 D49 -0.00409 -0.00002 0.00249 -0.00453 -0.00204 -0.00613 D50 3.13735 -0.00002 0.00125 -0.00300 -0.00175 3.13561 D51 0.00376 -0.00002 0.00368 -0.00468 -0.00099 0.00276 D52 -3.13747 0.00001 0.00093 -0.00079 0.00015 -3.13733 D53 3.13364 -0.00003 0.00151 -0.00334 -0.00183 3.13181 D54 -0.00759 -0.00000 -0.00124 0.00055 -0.00069 -0.00828 D55 -0.00419 0.00001 -0.00172 0.00171 -0.00001 -0.00420 D56 3.13957 0.00000 -0.00120 0.00135 0.00016 3.13973 D57 3.13704 -0.00002 0.00104 -0.00219 -0.00115 3.13589 D58 -0.00238 -0.00003 0.00157 -0.00255 -0.00098 -0.00337 D59 0.00049 -0.00000 0.00018 -0.00022 -0.00004 0.00045 D60 -3.14001 -0.00001 0.00123 -0.00154 -0.00031 -3.14032 D61 3.13991 0.00000 -0.00034 0.00014 -0.00020 3.13971 D62 -0.00059 -0.00001 0.00071 -0.00118 -0.00047 -0.00106 D63 0.00368 0.00001 -0.00059 0.00167 0.00108 0.00476 D64 -3.13775 0.00001 0.00068 0.00010 0.00077 -3.13698 D65 -3.13900 0.00002 -0.00164 0.00299 0.00135 -3.13765 D66 0.00275 0.00002 -0.00037 0.00141 0.00104 0.00379 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.067425 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-1.947794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005162 -0.047057 0.003711 2 6 0 -0.004168 -0.051585 1.380695 3 6 0 1.210973 -0.020075 2.219164 4 6 0 1.083967 0.165874 3.601342 5 6 0 2.208353 0.206845 4.414774 6 6 0 3.476742 0.058767 3.863931 7 6 0 3.614686 -0.132473 2.491686 8 6 0 2.493218 -0.172064 1.676609 9 1 0 2.621958 -0.335844 0.615304 10 1 0 4.598987 -0.255261 2.056576 11 1 0 4.353916 0.088907 4.499174 12 1 0 2.093404 0.354805 5.481641 13 1 0 0.096805 0.279341 4.026855 14 8 0 -1.141538 -0.075896 2.055877 15 1 0 -1.873731 -0.079982 1.349612 16 6 0 -1.241617 -0.071168 -0.725040 17 8 0 -2.341807 -0.086063 -0.121172 18 6 0 -1.253854 -0.059717 -2.219317 19 6 0 -0.097975 -0.193609 -2.995952 20 6 0 -0.173034 -0.181297 -4.383201 21 6 0 -1.403565 -0.031742 -5.014266 22 6 0 -2.560866 0.100596 -4.251213 23 6 0 -2.486663 0.083871 -2.866229 24 1 0 -3.376870 0.181246 -2.259440 25 1 0 -3.521585 0.216119 -4.738377 26 1 0 -1.460764 -0.020544 -6.096317 27 1 0 0.729902 -0.289974 -4.971787 28 1 0 0.868642 -0.320365 -2.527753 29 1 0 0.931408 0.002662 -0.522044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376992 0.000000 3 C 2.527438 1.476682 0.000000 4 C 3.764902 2.482458 1.400402 0.000000 5 C 4.941821 3.763996 2.422182 1.388379 0.000000 6 C 5.199630 4.277308 2.800925 2.409522 1.390743 7 C 4.393247 3.786416 2.421723 2.779369 2.406487 8 C 3.009338 2.517740 1.400579 2.409314 2.778898 9 H 2.712785 2.750120 2.159387 3.396109 3.860253 10 H 5.045374 4.656966 3.400057 3.862516 3.389656 11 H 6.263324 5.360740 3.884381 3.391842 2.150458 12 H 5.879896 4.624144 3.400437 2.142471 1.083194 13 H 4.037650 2.668683 2.144474 1.080937 2.148109 14 O 2.345968 1.322903 2.358831 2.720255 4.106837 15 H 2.303059 1.870037 3.205480 3.725414 5.112817 16 C 1.435438 2.442496 3.832251 4.917531 6.196554 17 O 2.340304 2.778732 4.254852 5.065225 6.431528 18 C 2.549755 3.810758 5.077111 6.276653 7.487931 19 C 3.004676 4.379956 5.379674 6.711968 7.771640 20 C 4.392175 5.767828 6.747791 8.090334 9.122829 21 C 5.209209 6.546315 7.691453 8.969703 10.099984 22 C 4.965663 6.186943 7.490468 8.657465 9.892223 23 C 3.796254 4.921128 6.288445 7.388207 8.664370 24 H 4.067234 4.967889 6.414571 7.365329 8.702903 25 H 5.909474 7.063068 8.417854 9.527043 10.798724 26 H 6.271350 7.617635 8.734152 10.027712 11.135402 27 H 5.035367 6.399197 7.212077 8.592538 9.515261 28 H 2.691941 4.013727 4.768709 6.152122 7.090237 29 H 1.075200 2.121005 2.755521 4.129435 5.103377 6 7 8 9 10 6 C 0.000000 7 C 1.392357 0.000000 8 C 2.409353 1.386942 0.000000 9 H 3.382299 2.132528 1.081556 0.000000 10 H 2.150483 1.083165 2.141392 2.447939 0.000000 11 H 1.083456 2.150692 3.390748 4.273702 2.478870 12 H 2.149011 3.389922 3.862086 4.943439 4.287329 13 H 3.391043 3.860289 3.386772 4.288768 4.943425 14 O 4.961421 4.776484 3.655755 4.038158 5.743327 15 H 5.913426 5.606230 4.380143 4.562443 6.513570 16 C 6.583194 5.825356 4.441519 4.098022 6.471780 17 O 7.053901 6.504536 5.159154 5.024315 7.276389 18 C 7.707041 6.775067 5.406608 4.809703 7.251018 19 C 7.739528 6.625841 5.342993 4.523211 6.898789 20 C 9.021844 7.849412 6.620443 5.728954 8.015509 21 C 10.131533 9.029524 7.744186 6.927436 9.277791 22 C 10.114842 9.146500 7.794690 7.122860 9.548735 23 C 8.992101 8.122840 6.745524 6.196389 8.634551 24 H 9.191445 8.458929 7.076386 6.672141 9.079253 25 H 11.090583 10.164727 8.802305 8.167599 10.598928 26 H 11.117185 9.976298 8.722116 7.862181 10.160972 27 H 9.259409 8.003138 6.879270 5.898947 8.023024 28 H 6.913722 5.724581 4.509756 3.599051 5.910651 29 H 5.071356 4.037427 2.702564 2.065455 4.490762 11 12 13 14 15 11 H 0.000000 12 H 2.479084 0.000000 13 H 4.287463 2.471539 0.000000 14 O 6.016384 4.731407 2.354664 0.000000 15 H 6.980820 5.744638 3.343615 1.017317 0.000000 16 C 7.656894 7.058803 4.949216 2.782721 2.168830 17 O 8.137008 7.159397 4.825606 2.486018 1.543482 18 C 8.752559 8.407183 6.399524 4.276700 3.622418 19 C 8.722159 8.773396 7.041410 5.159831 4.695758 20 C 9.973106 10.136036 8.426983 6.512359 5.980616 21 C 11.120642 11.069881 9.170047 7.075134 6.381404 22 C 11.152741 10.791446 8.696067 6.467227 5.645707 23 C 10.052000 9.525616 7.363907 5.105097 4.263314 24 H 10.269004 9.480420 7.182865 4.866702 3.918281 25 H 12.139688 11.661736 9.482934 7.204983 6.314008 26 H 12.086642 12.117017 10.246686 8.158630 7.457609 27 H 10.147715 10.561678 9.038833 7.275725 6.839816 28 H 7.854447 8.130577 6.627086 5.011013 4.755244 29 H 6.077304 6.125232 4.633099 3.308920 3.373237 16 17 18 19 20 16 C 0.000000 17 O 1.255108 0.000000 18 C 1.494371 2.363588 0.000000 19 C 2.545575 3.648385 1.398981 0.000000 20 C 3.812629 4.783047 2.421848 1.389332 0.000000 21 C 4.292463 4.982532 2.799095 2.409223 1.390977 22 C 3.768796 4.140057 2.421277 2.779941 2.408034 23 C 2.481707 2.754125 1.399618 2.408247 2.779280 24 H 2.641477 2.390607 2.137023 3.381438 3.860876 25 H 4.624679 4.775120 3.400639 3.863292 3.390706 26 H 5.375984 6.040107 3.882715 3.391078 2.149153 27 H 4.687177 5.745037 3.400647 2.144432 1.083300 28 H 2.786587 4.019143 2.160569 1.081492 2.132396 29 H 2.183735 3.298864 2.767670 2.686703 4.020219 21 22 23 24 25 21 C 0.000000 22 C 1.392519 0.000000 23 C 2.408429 1.387071 0.000000 24 H 3.395345 2.153956 1.081732 0.000000 25 H 2.150246 1.083353 2.143242 2.483402 0.000000 26 H 1.083620 2.151583 3.390699 4.293461 2.479313 27 H 2.149458 3.391302 3.862568 4.944134 4.287861 28 H 3.380676 3.861224 3.396475 4.283454 4.944569 29 H 5.062938 5.110017 4.145480 4.648838 6.136136 26 27 28 29 26 H 0.000000 27 H 2.477131 0.000000 28 H 4.272081 2.448158 0.000000 29 H 6.065933 4.463906 2.032524 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003371 -0.078285 -0.020341 2 6 0 1.209750 -0.740800 -0.063108 3 6 0 2.530801 -0.082649 -0.015645 4 6 0 3.681619 -0.867646 0.127610 5 6 0 4.937025 -0.277256 0.182286 6 6 0 5.065468 1.104509 0.090664 7 6 0 3.928582 1.894513 -0.057798 8 6 0 2.673155 1.307412 -0.110957 9 1 0 1.804384 1.938370 -0.240926 10 1 0 4.021495 2.970807 -0.136557 11 1 0 6.045413 1.564853 0.131480 12 1 0 5.817185 -0.898165 0.296740 13 1 0 3.578839 -1.941431 0.197229 14 8 0 1.251925 -2.060618 -0.142938 15 1 0 0.279980 -2.360932 -0.151063 16 6 0 -1.231813 -0.808272 -0.064151 17 8 0 -1.234066 -2.061576 -0.131389 18 6 0 -2.546282 -0.099362 -0.011571 19 6 0 -2.669759 1.292149 -0.086382 20 6 0 -3.920805 1.894462 -0.037948 21 6 0 -5.066059 1.115337 0.089226 22 6 0 -4.955177 -0.270808 0.162816 23 6 0 -3.706566 -0.872595 0.110008 24 1 0 -3.603935 -1.948208 0.161646 25 1 0 -5.844484 -0.881712 0.260714 26 1 0 -6.041209 1.586253 0.128642 27 1 0 -4.001450 2.972917 -0.100971 28 1 0 -1.794313 1.917823 -0.194784 29 1 0 -0.004629 0.992718 0.074227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3460047 0.2004520 0.1747900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.6983609681 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.45D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 9.78D-07 NBFU= 528 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000065 -0.000000 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495783905 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0041 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 -0.000063931 -0.000142620 0.000071560 2 6 0.000208413 -0.000327916 -0.000168412 3 6 -0.000047743 0.000137903 -0.000081146 4 6 -0.000015532 0.000024349 0.000027440 5 6 -0.000023626 -0.000002920 -0.000076105 6 6 0.000082854 0.000048310 0.000065179 7 6 -0.000070078 -0.000033519 -0.000009304 8 6 0.000043926 -0.000034161 0.000113796 9 1 0.000018815 -0.000047105 -0.000155210 10 1 0.000083315 -0.000037893 -0.000034490 11 1 0.000015989 0.000012866 0.000008925 12 1 -0.000008275 -0.000003760 0.000112007 13 1 -0.000074974 0.000029076 0.000013979 14 8 -0.000393179 0.000032597 0.000061247 15 1 0.000135445 -0.000027381 0.000025465 16 6 0.000009890 0.000714099 -0.000012822 17 8 -0.000083006 -0.000266933 0.000193482 18 6 -0.000000677 -0.000257442 0.000001981 19 6 -0.000058392 -0.000001350 -0.000064134 20 6 0.000005163 0.000013609 0.000049874 21 6 -0.000035972 -0.000016867 -0.000076896 22 6 0.000053752 -0.000002908 0.000044604 23 6 -0.000001761 0.000054635 0.000003148 24 1 -0.000026589 -0.000000540 0.000021316 25 1 -0.000074425 0.000015238 -0.000044059 26 1 0.000001513 0.000013640 -0.000012593 27 1 0.000051282 -0.000030013 -0.000035481 28 1 0.000112525 -0.000046743 0.000065328 29 1 0.000155277 0.000183746 -0.000108678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714099 RMS 0.000123918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384236 RMS 0.000084049 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.33D-05 DEPred=-1.95D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.6955D-01 1.6218D-01 Trust test= 1.20D+00 RLast= 5.41D-02 DXMaxT set to 1.62D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00112 0.00927 0.01672 0.01737 0.01771 Eigenvalues --- 0.01999 0.02020 0.02066 0.02102 0.02141 Eigenvalues --- 0.02147 0.02153 0.02166 0.02174 0.02181 Eigenvalues --- 0.02193 0.02193 0.02202 0.02209 0.02216 Eigenvalues --- 0.02217 0.02223 0.02406 0.02709 0.04053 Eigenvalues --- 0.11967 0.15924 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16645 0.21989 0.22000 Eigenvalues --- 0.22000 0.22166 0.22896 0.23475 0.23629 Eigenvalues --- 0.24938 0.24999 0.25000 0.25002 0.26175 Eigenvalues --- 0.28455 0.32908 0.34897 0.35303 0.35400 Eigenvalues --- 0.35433 0.35471 0.35498 0.35550 0.35562 Eigenvalues --- 0.35575 0.35725 0.35765 0.36199 0.40489 Eigenvalues --- 0.41800 0.42012 0.42387 0.42463 0.44627 Eigenvalues --- 0.45788 0.45942 0.46189 0.46983 0.47002 Eigenvalues --- 0.47490 0.47670 0.47863 0.50092 0.60932 Eigenvalues --- 0.80539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.40757801D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.71162 -0.49645 -0.61796 -0.17397 Iteration 1 RMS(Cart)= 0.08052023 RMS(Int)= 0.00138715 Iteration 2 RMS(Cart)= 0.00383286 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60214 -0.00010 0.00041 -0.00079 -0.00038 2.60175 R2 2.71258 -0.00003 0.00106 0.00012 0.00117 2.71376 R3 2.03183 0.00020 0.00202 -0.00054 0.00149 2.03332 R4 2.79052 -0.00000 0.00097 -0.00038 0.00059 2.79111 R5 2.49992 0.00027 -0.00042 -0.00051 -0.00093 2.49899 R6 2.64638 0.00007 0.00184 -0.00141 0.00043 2.64680 R7 2.64671 0.00009 0.00103 -0.00051 0.00052 2.64723 R8 2.62366 0.00005 0.00023 0.00013 0.00036 2.62401 R9 2.04267 0.00008 0.00071 -0.00000 0.00070 2.04338 R10 2.62812 0.00008 0.00122 -0.00040 0.00082 2.62894 R11 2.04694 0.00011 0.00110 -0.00048 0.00062 2.04756 R12 2.63117 0.00009 0.00212 -0.00101 0.00111 2.63228 R13 2.04743 0.00002 0.00012 0.00003 0.00016 2.04759 R14 2.62094 0.00005 0.00033 0.00018 0.00050 2.62145 R15 2.04688 0.00009 0.00072 -0.00029 0.00043 2.04732 R16 2.04385 0.00016 0.00169 -0.00065 0.00104 2.04488 R17 1.92245 -0.00011 -0.00115 -0.00101 -0.00216 1.92029 R18 2.37181 0.00017 -0.00064 -0.00051 -0.00115 2.37066 R19 2.82395 0.00005 0.00037 -0.00026 0.00011 2.82406 R20 2.64369 0.00006 0.00062 -0.00044 0.00018 2.64387 R21 2.64489 0.00003 0.00113 -0.00081 0.00033 2.64522 R22 2.62546 0.00003 0.00021 0.00010 0.00032 2.62578 R23 2.04372 0.00013 0.00111 -0.00026 0.00085 2.04457 R24 2.62857 0.00008 0.00131 -0.00062 0.00068 2.62925 R25 2.04714 0.00007 0.00051 -0.00020 0.00032 2.04746 R26 2.63148 0.00005 0.00087 -0.00026 0.00061 2.63209 R27 2.04774 0.00001 0.00007 0.00003 0.00010 2.04785 R28 2.62118 0.00004 0.00009 0.00015 0.00024 2.62143 R29 2.04724 0.00009 0.00076 -0.00032 0.00043 2.04768 R30 2.04418 0.00003 0.00051 -0.00010 0.00041 2.04459 A1 2.10395 -0.00038 -0.00056 -0.00228 -0.00289 2.10105 A2 2.08117 0.00021 -0.00005 0.00101 0.00090 2.08207 A3 2.09768 0.00017 0.00048 0.00095 0.00138 2.09906 A4 2.17527 0.00021 -0.00268 0.00120 -0.00152 2.17375 A5 2.10577 -0.00025 0.00206 -0.00135 0.00068 2.10644 A6 2.00212 0.00004 0.00068 0.00004 0.00069 2.00282 A7 2.08130 -0.00011 0.00114 -0.00064 0.00050 2.08181 A8 2.13068 0.00010 -0.00316 0.00060 -0.00256 2.12812 A9 2.07120 0.00000 0.00203 0.00003 0.00206 2.07326 A10 2.10451 -0.00000 -0.00040 -0.00027 -0.00068 2.10383 A11 2.07749 -0.00001 0.00165 -0.00050 0.00114 2.07864 A12 2.10118 0.00002 -0.00122 0.00076 -0.00047 2.10072 A13 2.09833 0.00001 -0.00150 0.00048 -0.00102 2.09731 A14 2.08880 -0.00000 0.00028 0.00010 0.00038 2.08918 A15 2.09605 -0.00001 0.00122 -0.00058 0.00064 2.09669 A16 2.08902 -0.00002 0.00188 -0.00041 0.00146 2.09048 A17 2.09809 0.00001 -0.00157 0.00040 -0.00118 2.09690 A18 2.09607 0.00001 -0.00028 0.00000 -0.00028 2.09580 A19 2.09787 0.00002 -0.00039 -0.00002 -0.00043 2.09743 A20 2.09613 -0.00001 0.00116 -0.00060 0.00055 2.09668 A21 2.08918 -0.00001 -0.00076 0.00063 -0.00014 2.08904 A22 2.10542 -0.00001 -0.00156 0.00016 -0.00141 2.10401 A23 2.10080 0.00001 -0.00018 -0.00111 -0.00131 2.09949 A24 2.07687 0.00000 0.00171 0.00088 0.00258 2.07945 A25 1.83852 -0.00014 0.00140 -0.00272 -0.00132 1.83720 A26 2.10714 -0.00017 0.00142 -0.00015 0.00120 2.10833 A27 2.11131 0.00003 -0.00192 -0.00064 -0.00264 2.10867 A28 2.06464 0.00014 0.00051 0.00091 0.00133 2.06597 A29 2.15030 -0.00003 -0.00195 -0.00065 -0.00261 2.14769 A30 2.06029 0.00002 0.00045 0.00054 0.00097 2.06126 A31 2.07258 0.00000 0.00147 0.00012 0.00157 2.07415 A32 2.10462 0.00000 -0.00104 0.00012 -0.00093 2.10368 A33 2.10523 -0.00001 -0.00028 -0.00106 -0.00136 2.10387 A34 2.07327 0.00001 0.00131 0.00088 0.00218 2.07545 A35 2.09642 0.00000 -0.00036 -0.00005 -0.00041 2.09601 A36 2.09047 -0.00000 -0.00042 0.00043 0.00001 2.09048 A37 2.09630 -0.00000 0.00078 -0.00038 0.00039 2.09669 A38 2.09074 -0.00002 0.00130 -0.00025 0.00105 2.09180 A39 2.09536 0.00001 -0.00022 0.00002 -0.00020 2.09516 A40 2.09708 0.00001 -0.00109 0.00023 -0.00086 2.09622 A41 2.09617 0.00002 -0.00099 0.00035 -0.00064 2.09553 A42 2.09524 -0.00001 0.00083 -0.00044 0.00039 2.09563 A43 2.09178 -0.00000 0.00016 0.00009 0.00025 2.09203 A44 2.10583 -0.00000 -0.00040 -0.00030 -0.00070 2.10513 A45 2.06557 -0.00000 0.00118 -0.00004 0.00114 2.06670 A46 2.11179 0.00001 -0.00078 0.00034 -0.00044 2.11135 D1 -3.13483 0.00006 0.00153 0.01214 0.01366 -3.12117 D2 -0.00203 -0.00003 0.00525 -0.00416 0.00108 -0.00095 D3 -0.02297 -0.00001 -0.00421 -0.00019 -0.00439 -0.02736 D4 3.10983 -0.00009 -0.00049 -0.01649 -0.01697 3.09286 D5 0.00991 -0.00009 0.00466 -0.00319 0.00148 0.01139 D6 3.13631 0.00017 -0.01145 0.00602 -0.00544 3.13087 D7 -3.10167 -0.00003 0.01046 0.00926 0.01972 -3.08195 D8 0.02472 0.00024 -0.00566 0.01846 0.01280 0.03753 D9 2.98212 -0.00015 -0.05183 -0.05546 -0.10728 2.87484 D10 -0.16070 -0.00017 -0.04939 -0.05797 -0.10736 -0.26806 D11 -0.15115 -0.00007 -0.05536 -0.04002 -0.09538 -0.24652 D12 2.98922 -0.00009 -0.05292 -0.04253 -0.09545 2.89377 D13 -0.00794 0.00007 -0.00910 0.00721 -0.00189 -0.00984 D14 3.12568 -0.00001 -0.00576 -0.00755 -0.01331 3.11237 D15 -3.13582 -0.00000 0.00084 0.00220 0.00305 -3.13277 D16 0.00358 -0.00002 0.00596 -0.00158 0.00439 0.00797 D17 0.00696 0.00002 -0.00150 0.00463 0.00313 0.01009 D18 -3.13683 0.00000 0.00361 0.00085 0.00447 -3.13236 D19 3.13731 0.00002 -0.00410 0.00136 -0.00274 3.13457 D20 -0.01894 -0.00001 -0.00676 -0.00473 -0.01148 -0.03041 D21 -0.00549 -0.00000 -0.00168 -0.00113 -0.00282 -0.00831 D22 3.12144 -0.00003 -0.00434 -0.00723 -0.01156 3.10988 D23 -0.00366 -0.00001 0.00020 -0.00251 -0.00232 -0.00598 D24 3.13795 -0.00000 0.00190 -0.00312 -0.00122 3.13673 D25 3.14015 0.00001 -0.00500 0.00132 -0.00368 3.13648 D26 -0.00142 0.00001 -0.00330 0.00071 -0.00258 -0.00401 D27 -0.00122 -0.00001 0.00430 -0.00315 0.00115 -0.00007 D28 -3.13958 0.00000 0.00036 0.00135 0.00171 -3.13787 D29 3.14035 -0.00002 0.00258 -0.00253 0.00005 3.14040 D30 0.00200 -0.00000 -0.00135 0.00196 0.00061 0.00261 D31 0.00269 0.00003 -0.00747 0.00663 -0.00084 0.00184 D32 -3.13435 0.00003 -0.00025 0.00397 0.00373 -3.13062 D33 3.14104 0.00001 -0.00354 0.00214 -0.00140 3.13964 D34 0.00400 0.00001 0.00368 -0.00051 0.00318 0.00718 D35 0.00073 -0.00002 0.00620 -0.00449 0.00170 0.00243 D36 -3.12641 0.00000 0.00883 0.00154 0.01037 -3.11603 D37 3.13778 -0.00002 -0.00100 -0.00185 -0.00285 3.13493 D38 0.01065 0.00000 0.00162 0.00418 0.00582 0.01647 D39 0.14388 -0.00004 0.05971 0.04122 0.10092 0.24479 D40 -3.00500 -0.00004 0.05160 0.04217 0.09378 -2.91122 D41 -3.01255 0.00022 0.04397 0.05020 0.09416 -2.91839 D42 0.12175 0.00022 0.03587 0.05115 0.08703 0.20878 D43 3.13663 -0.00001 -0.00134 -0.00199 -0.00333 3.13330 D44 0.00781 0.00002 0.00023 0.00390 0.00413 0.01194 D45 0.00237 -0.00001 0.00682 -0.00296 0.00386 0.00623 D46 -3.12644 0.00002 0.00839 0.00294 0.01132 -3.11512 D47 -3.14077 -0.00000 0.00092 -0.00067 0.00026 -3.14051 D48 0.00097 0.00000 0.00241 -0.00133 0.00109 0.00206 D49 -0.00613 -0.00000 -0.00682 0.00024 -0.00659 -0.01272 D50 3.13561 -0.00000 -0.00533 -0.00042 -0.00576 3.12984 D51 0.00276 0.00001 -0.00349 0.00408 0.00060 0.00336 D52 -3.13733 0.00002 -0.00048 0.00319 0.00271 -3.13462 D53 3.13181 -0.00001 -0.00504 -0.00172 -0.00677 3.12504 D54 -0.00828 -0.00001 -0.00203 -0.00261 -0.00466 -0.01294 D55 -0.00420 -0.00001 0.00002 -0.00244 -0.00242 -0.00661 D56 3.13973 -0.00001 0.00073 -0.00200 -0.00127 3.13847 D57 3.13589 -0.00001 -0.00299 -0.00154 -0.00454 3.13135 D58 -0.00337 -0.00002 -0.00228 -0.00110 -0.00339 -0.00675 D59 0.00045 -0.00000 -0.00002 -0.00027 -0.00029 0.00016 D60 -3.14032 -0.00000 -0.00074 0.00080 0.00006 -3.14026 D61 3.13971 -0.00000 -0.00073 -0.00071 -0.00144 3.13827 D62 -0.00106 0.00000 -0.00144 0.00035 -0.00109 -0.00215 D63 0.00476 0.00001 0.00348 0.00136 0.00484 0.00961 D64 -3.13698 0.00000 0.00195 0.00204 0.00400 -3.13298 D65 -3.13765 0.00001 0.00420 0.00030 0.00449 -3.13316 D66 0.00379 0.00000 0.00266 0.00098 0.00365 0.00744 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.315521 0.001800 NO RMS Displacement 0.080758 0.001200 NO Predicted change in Energy=-3.851910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002784 -0.084209 0.002815 2 6 0 -0.001359 -0.129211 1.378867 3 6 0 1.211247 -0.048582 2.218265 4 6 0 1.080375 0.218353 3.586979 5 6 0 2.203373 0.310236 4.398493 6 6 0 3.472761 0.130253 3.858469 7 6 0 3.614188 -0.142779 2.499888 8 6 0 2.494072 -0.233026 1.686533 9 1 0 2.621626 -0.469458 0.638305 10 1 0 4.599350 -0.294031 2.075248 11 1 0 4.348604 0.198615 4.492725 12 1 0 2.086611 0.521771 5.454728 13 1 0 0.091972 0.353007 4.004302 14 8 0 -1.135260 -0.228018 2.052125 15 1 0 -1.865361 -0.244604 1.345524 16 6 0 -1.239485 -0.145248 -0.724583 17 8 0 -2.336203 -0.227986 -0.121150 18 6 0 -1.253372 -0.083461 -2.217670 19 6 0 -0.104944 -0.250719 -2.999045 20 6 0 -0.179741 -0.192745 -4.385320 21 6 0 -1.402053 0.037050 -5.008997 22 6 0 -2.552311 0.201049 -4.240867 23 6 0 -2.479140 0.135577 -2.857147 24 1 0 -3.364602 0.252979 -2.246586 25 1 0 -3.506316 0.378947 -4.722924 26 1 0 -1.458989 0.084999 -6.090112 27 1 0 0.716258 -0.330423 -4.978725 28 1 0 0.852520 -0.445853 -2.534521 29 1 0 0.928724 0.041836 -0.520780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376788 0.000000 3 C 2.526531 1.476991 0.000000 4 C 3.756462 2.483286 1.400628 0.000000 5 C 4.934034 3.764584 2.422076 1.388568 0.000000 6 C 5.195332 4.276126 2.799410 2.409353 1.391175 7 C 4.395599 3.785373 2.421221 2.780718 2.408386 8 C 3.015185 2.516468 1.400856 2.411219 2.781072 9 H 2.727599 2.746680 2.159301 3.397532 3.862883 10 H 5.051598 4.656033 3.399992 3.864073 3.391653 11 H 6.258902 5.359641 3.882947 3.391472 2.150199 12 H 5.869935 4.625585 3.400920 2.143142 1.083520 13 H 4.026417 2.670983 2.145688 1.081309 2.148308 14 O 2.345816 1.322411 2.359215 2.732044 4.116021 15 H 2.301692 1.867868 3.204000 3.730390 5.116938 16 C 1.436058 2.440843 3.830899 4.909534 6.189235 17 O 2.341128 2.776924 4.253170 5.061862 6.428421 18 C 2.548436 3.808505 5.074750 6.263499 7.475138 19 C 3.008210 4.380823 5.384565 6.708258 7.769592 20 C 4.393042 5.767296 6.750035 8.081735 9.115239 21 C 5.204894 6.541743 7.685701 8.949085 10.078422 22 C 4.958860 6.180440 7.479778 8.629709 9.862402 23 C 3.789463 4.914604 6.277952 7.362320 8.637172 24 H 4.058980 4.959978 6.400330 7.334132 8.669641 25 H 5.901005 7.055126 8.403469 9.493051 10.761296 26 H 6.266812 7.612899 8.727952 10.005611 11.111906 27 H 5.039185 6.401128 7.219496 8.590985 9.515995 28 H 2.701927 4.017958 4.782833 6.161644 7.103742 29 H 1.075986 2.122021 2.755062 4.114346 5.088812 6 7 8 9 10 6 C 0.000000 7 C 1.392943 0.000000 8 C 2.409794 1.387209 0.000000 9 H 3.384308 2.134804 1.082106 0.000000 10 H 2.151533 1.083393 2.141733 2.450913 0.000000 11 H 1.083538 2.151120 3.391211 4.276134 2.479872 12 H 2.150057 3.392079 3.864588 4.946384 4.289555 13 H 3.391256 3.862003 3.389036 4.290167 4.945337 14 O 4.962368 4.771270 3.647702 4.021365 5.735037 15 H 5.911933 5.600748 4.372765 4.547941 6.505953 16 C 6.579174 5.827123 4.445293 4.107402 6.477128 17 O 7.050515 6.502634 5.157451 5.021469 7.275330 18 C 7.700744 6.778791 5.413733 4.829202 7.261394 19 C 7.744069 6.639417 5.358156 4.551082 6.919589 20 C 9.022480 7.861455 6.634629 5.758562 8.036723 21 C 10.119508 9.032074 7.751313 6.952594 9.290478 22 C 10.094837 9.142303 7.796696 7.143215 9.554301 23 C 8.973553 8.118125 6.746387 6.213056 8.638177 24 H 9.167130 8.449209 7.073166 6.684268 9.077555 25 H 11.063890 10.155924 8.801154 8.186223 10.600465 26 H 11.103985 9.978833 8.729493 7.888628 10.174491 27 H 9.268578 8.022647 6.898970 5.933025 8.052222 28 H 6.933100 5.750125 4.534015 3.632784 5.942370 29 H 5.065349 4.046014 2.719944 2.114431 4.508400 11 12 13 14 15 11 H 0.000000 12 H 2.479212 0.000000 13 H 4.287342 2.472003 0.000000 14 O 6.017583 4.745560 2.377958 0.000000 15 H 6.979589 5.752475 3.355203 1.016173 0.000000 16 C 7.652795 7.049235 4.937954 2.779896 2.164933 17 O 8.133663 7.156384 4.822131 2.483020 1.540488 18 C 8.745918 8.389725 6.380704 4.273873 3.618957 19 C 8.727119 8.767322 7.032078 5.155229 4.687684 20 C 9.973903 10.122916 8.411743 6.508068 5.973824 21 C 11.107604 11.040619 9.141745 7.071130 6.377611 22 C 11.130959 10.753000 8.660146 6.464818 5.646085 23 C 10.032082 9.491180 7.330578 5.102859 4.264236 24 H 10.242792 9.439184 7.143634 4.866234 3.924101 25 H 12.110345 11.614036 9.439959 7.203582 6.317247 26 H 12.072178 12.084924 10.216384 8.154680 7.454024 27 H 10.157863 10.557512 9.030592 7.271276 6.831417 28 H 7.875286 8.141706 6.631200 5.003603 4.741533 29 H 6.070864 6.105550 4.612304 3.309485 3.372247 16 17 18 19 20 16 C 0.000000 17 O 1.254499 0.000000 18 C 1.494429 2.364065 0.000000 19 C 2.543911 3.641608 1.399074 0.000000 20 C 3.811339 4.778567 2.421431 1.389501 0.000000 21 C 4.291371 4.983365 2.797881 2.409400 1.391339 22 C 3.769308 4.147630 2.421057 2.781334 2.409362 23 C 2.482627 2.763745 1.399792 2.409598 2.780348 24 H 2.644087 2.409648 2.138065 3.383086 3.862148 25 H 4.626017 4.786841 3.400864 3.864915 3.392183 26 H 5.374951 6.041189 3.881555 3.391289 2.149404 27 H 4.685824 5.737948 3.400567 2.144729 1.083467 28 H 2.782575 4.004969 2.160209 1.081942 2.134264 29 H 2.185787 3.300341 2.767070 2.701084 4.027206 21 22 23 24 25 21 C 0.000000 22 C 1.392844 0.000000 23 C 2.408377 1.387199 0.000000 24 H 3.395459 2.153989 1.081948 0.000000 25 H 2.150966 1.083583 2.143698 2.483587 0.000000 26 H 1.083675 2.151402 3.390476 4.293282 2.479346 27 H 2.150161 3.392704 3.863782 4.945539 4.289379 28 H 3.382207 3.863026 3.397367 4.284319 4.946600 29 H 5.057335 5.097254 4.132909 4.632022 6.118924 26 27 28 29 26 H 0.000000 27 H 2.477793 0.000000 28 H 4.274004 2.450719 0.000000 29 H 6.059744 4.478504 2.073355 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003381 -0.076342 -0.041376 2 6 0 1.208664 -0.738049 -0.111977 3 6 0 2.529867 -0.083186 -0.027827 4 6 0 3.667557 -0.864316 0.211461 5 6 0 4.921175 -0.274714 0.305963 6 6 0 5.059595 1.101429 0.156175 7 6 0 3.935822 1.887050 -0.089230 8 6 0 2.681997 1.300823 -0.182017 9 1 0 1.823614 1.923708 -0.396833 10 1 0 4.038305 2.957997 -0.216941 11 1 0 6.038460 1.560694 0.226556 12 1 0 5.791565 -0.891444 0.495912 13 1 0 3.556958 -1.934190 0.322664 14 8 0 1.249910 -2.053481 -0.241234 15 1 0 0.278509 -2.351412 -0.256201 16 6 0 -1.231208 -0.806792 -0.108409 17 8 0 -1.233016 -2.056342 -0.219713 18 6 0 -2.544847 -0.099908 -0.019046 19 6 0 -2.676065 1.286491 -0.153530 20 6 0 -3.925612 1.888591 -0.070932 21 6 0 -5.059904 1.114047 0.151077 22 6 0 -4.941196 -0.267490 0.282521 23 6 0 -3.694737 -0.869609 0.192449 24 1 0 -3.586569 -1.942199 0.284434 25 1 0 -5.822384 -0.874259 0.454255 26 1 0 -6.033691 1.584766 0.218251 27 1 0 -4.013846 2.962592 -0.183340 28 1 0 -1.808711 1.905144 -0.342114 29 1 0 -0.004288 0.989040 0.109121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3372890 0.2005450 0.1753171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.6763606377 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 5.99D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000106 0.000013 0.000078 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495842934 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0041 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 -0.000062453 -0.000538317 -0.000185440 2 6 0.000786260 0.000281534 0.000220313 3 6 -0.000109061 -0.000020129 -0.000322122 4 6 0.000017577 -0.000284277 -0.000025221 5 6 0.000049638 -0.000101626 -0.000434223 6 6 0.000176665 0.000231815 -0.000128772 7 6 -0.000188482 -0.000176333 0.000408087 8 6 -0.000273789 0.000048011 0.000282483 9 1 -0.000140713 0.000131380 -0.000011084 10 1 -0.000024335 -0.000002722 0.000118982 11 1 0.000020685 0.000006182 -0.000067456 12 1 0.000065208 -0.000056215 -0.000120113 13 1 -0.000003268 0.000092381 -0.000201825 14 8 0.000324703 -0.000067967 0.001054755 15 1 -0.000826351 -0.000011892 -0.000291544 16 6 0.000824725 0.000767002 -0.000656542 17 8 -0.000606185 -0.000248737 -0.000017778 18 6 -0.000183090 -0.000540138 0.000130663 19 6 -0.000170789 0.000189774 0.000038467 20 6 -0.000224025 -0.000074556 0.000059136 21 6 -0.000025915 0.000027861 -0.000081226 22 6 0.000297986 -0.000021989 0.000042652 23 6 0.000177821 0.000095802 0.000096831 24 1 0.000080858 0.000016097 0.000020902 25 1 0.000085563 -0.000059150 0.000000715 26 1 0.000042620 0.000015991 0.000015303 27 1 -0.000081008 -0.000011108 -0.000020012 28 1 -0.000017096 0.000083594 0.000129893 29 1 -0.000013749 0.000227734 -0.000055827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054755 RMS 0.000282377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360422 RMS 0.000283605 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.90D-05 DEPred=-3.85D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.7275D-01 8.4326D-01 Trust test= 1.53D+00 RLast= 2.81D-01 DXMaxT set to 2.73D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00080 0.00926 0.01695 0.01749 0.01844 Eigenvalues --- 0.02002 0.02069 0.02079 0.02109 0.02143 Eigenvalues --- 0.02150 0.02162 0.02166 0.02179 0.02182 Eigenvalues --- 0.02193 0.02194 0.02202 0.02211 0.02217 Eigenvalues --- 0.02222 0.02224 0.02363 0.02681 0.04155 Eigenvalues --- 0.12128 0.15922 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16131 0.16843 0.21995 0.22000 Eigenvalues --- 0.22000 0.22240 0.23178 0.23476 0.23593 Eigenvalues --- 0.24941 0.24998 0.25000 0.25302 0.26118 Eigenvalues --- 0.32145 0.33416 0.35047 0.35392 0.35427 Eigenvalues --- 0.35450 0.35481 0.35549 0.35561 0.35563 Eigenvalues --- 0.35717 0.35767 0.35904 0.37409 0.40500 Eigenvalues --- 0.41783 0.42016 0.42413 0.42472 0.45672 Eigenvalues --- 0.45875 0.45996 0.46182 0.46655 0.46997 Eigenvalues --- 0.47040 0.47643 0.47704 0.51425 0.62983 Eigenvalues --- 0.82138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.35806868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29328 -0.71949 0.58429 0.01009 -0.06890 RFO-DIIS coefs: -0.09926 Iteration 1 RMS(Cart)= 0.02229705 RMS(Int)= 0.00010731 Iteration 2 RMS(Cart)= 0.00024904 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60175 0.00048 -0.00052 0.00110 0.00058 2.60233 R2 2.71376 -0.00006 -0.00001 0.00017 0.00016 2.71391 R3 2.03332 0.00004 -0.00068 0.00049 -0.00020 2.03312 R4 2.79111 -0.00063 -0.00018 -0.00129 -0.00146 2.78965 R5 2.49899 0.00082 -0.00061 0.00105 0.00044 2.49943 R6 2.64680 -0.00049 -0.00089 -0.00046 -0.00135 2.64545 R7 2.64723 -0.00048 -0.00046 -0.00064 -0.00110 2.64614 R8 2.62401 -0.00007 -0.00001 -0.00008 -0.00010 2.62392 R9 2.04338 -0.00006 -0.00016 -0.00002 -0.00018 2.04320 R10 2.62894 -0.00018 -0.00032 -0.00006 -0.00038 2.62856 R11 2.04756 -0.00014 -0.00053 -0.00006 -0.00059 2.04697 R12 2.63228 -0.00052 -0.00067 -0.00046 -0.00112 2.63116 R13 2.04759 -0.00002 -0.00002 -0.00003 -0.00005 2.04754 R14 2.62145 0.00001 0.00003 0.00005 0.00009 2.62153 R15 2.04732 -0.00007 -0.00039 0.00001 -0.00038 2.04694 R16 2.04488 -0.00003 -0.00071 0.00028 -0.00043 2.04445 R17 1.92029 0.00080 -0.00060 0.00148 0.00089 1.92117 R18 2.37066 0.00054 -0.00064 0.00059 -0.00005 2.37061 R19 2.82406 -0.00044 -0.00021 -0.00105 -0.00126 2.82280 R20 2.64387 -0.00032 -0.00035 -0.00043 -0.00078 2.64309 R21 2.64522 -0.00036 -0.00049 -0.00040 -0.00089 2.64433 R22 2.62578 -0.00004 0.00002 -0.00005 -0.00004 2.62574 R23 2.04457 0.00003 -0.00043 0.00028 -0.00015 2.04442 R24 2.62925 -0.00025 -0.00046 -0.00014 -0.00060 2.62865 R25 2.04746 -0.00005 -0.00026 -0.00001 -0.00027 2.04718 R26 2.63209 -0.00018 -0.00019 -0.00015 -0.00034 2.63175 R27 2.04785 -0.00002 -0.00001 -0.00003 -0.00004 2.04781 R28 2.62143 0.00002 0.00001 0.00004 0.00005 2.62148 R29 2.04768 -0.00009 -0.00039 -0.00002 -0.00041 2.04727 R30 2.04459 -0.00005 -0.00013 -0.00002 -0.00015 2.04444 A1 2.10105 0.00136 -0.00085 0.00584 0.00496 2.10602 A2 2.08207 -0.00063 0.00021 -0.00267 -0.00249 2.07959 A3 2.09906 -0.00073 0.00045 -0.00318 -0.00275 2.09631 A4 2.17375 -0.00096 -0.00020 -0.00362 -0.00382 2.16993 A5 2.10644 0.00133 -0.00014 0.00504 0.00489 2.11134 A6 2.00282 -0.00037 0.00030 -0.00133 -0.00104 2.00177 A7 2.08181 0.00010 0.00020 0.00047 0.00066 2.08247 A8 2.12812 -0.00007 -0.00039 -0.00058 -0.00097 2.12714 A9 2.07326 -0.00003 0.00020 0.00011 0.00031 2.07357 A10 2.10383 -0.00010 -0.00021 -0.00041 -0.00062 2.10321 A11 2.07864 -0.00012 -0.00006 -0.00044 -0.00050 2.07813 A12 2.10072 0.00022 0.00027 0.00084 0.00111 2.10183 A13 2.09731 0.00022 0.00013 0.00058 0.00071 2.09802 A14 2.08918 -0.00005 0.00009 -0.00012 -0.00003 2.08915 A15 2.09669 -0.00016 -0.00021 -0.00046 -0.00067 2.09602 A16 2.09048 -0.00024 -0.00000 -0.00055 -0.00056 2.08992 A17 2.09690 0.00018 0.00007 0.00050 0.00056 2.09747 A18 2.09580 0.00005 -0.00007 0.00005 -0.00002 2.09578 A19 2.09743 0.00004 -0.00014 0.00011 -0.00003 2.09740 A20 2.09668 -0.00012 -0.00024 -0.00034 -0.00059 2.09609 A21 2.08904 0.00008 0.00038 0.00025 0.00064 2.08967 A22 2.10401 0.00011 0.00001 0.00014 0.00015 2.10416 A23 2.09949 -0.00021 -0.00080 -0.00079 -0.00159 2.09789 A24 2.07945 0.00009 0.00074 0.00068 0.00141 2.08086 A25 1.83720 0.00070 -0.00001 0.00353 0.00352 1.84072 A26 2.10833 0.00065 -0.00011 0.00281 0.00271 2.11105 A27 2.10867 -0.00056 -0.00048 -0.00212 -0.00259 2.10609 A28 2.06597 -0.00008 0.00062 -0.00066 -0.00002 2.06596 A29 2.14769 -0.00030 -0.00053 -0.00111 -0.00163 2.14606 A30 2.06126 0.00029 0.00034 0.00093 0.00127 2.06253 A31 2.07415 0.00001 0.00018 0.00019 0.00037 2.07452 A32 2.10368 0.00006 0.00000 0.00000 0.00000 2.10369 A33 2.10387 -0.00016 -0.00068 -0.00065 -0.00133 2.10255 A34 2.07545 0.00010 0.00064 0.00064 0.00127 2.07673 A35 2.09601 0.00004 -0.00009 0.00011 0.00002 2.09603 A36 2.09048 0.00004 0.00026 0.00011 0.00038 2.09085 A37 2.09669 -0.00008 -0.00017 -0.00023 -0.00039 2.09630 A38 2.09180 -0.00017 0.00002 -0.00037 -0.00035 2.09144 A39 2.09516 0.00004 -0.00004 0.00006 0.00002 2.09518 A40 2.09622 0.00012 0.00002 0.00031 0.00033 2.09656 A41 2.09553 0.00014 0.00009 0.00036 0.00045 2.09598 A42 2.09563 -0.00011 -0.00015 -0.00032 -0.00047 2.09516 A43 2.09203 -0.00003 0.00006 -0.00005 0.00001 2.09204 A44 2.10513 -0.00007 -0.00021 -0.00029 -0.00050 2.10463 A45 2.06670 -0.00002 0.00008 -0.00001 0.00007 2.06677 A46 2.11135 0.00010 0.00013 0.00030 0.00043 2.11178 D1 -3.12117 -0.00014 0.00637 -0.00620 0.00016 -3.12101 D2 -0.00095 -0.00004 0.00267 -0.00058 0.00209 0.00114 D3 -0.02736 -0.00016 0.00051 -0.00667 -0.00616 -0.03352 D4 3.09286 -0.00006 -0.00318 -0.00105 -0.00423 3.08863 D5 0.01139 -0.00009 -0.00456 0.00245 -0.00212 0.00927 D6 3.13087 0.00020 0.00065 0.00414 0.00479 3.13566 D7 -3.08195 -0.00008 0.00135 0.00290 0.00425 -3.07770 D8 0.03753 0.00022 0.00656 0.00459 0.01116 0.04869 D9 2.87484 0.00007 -0.02769 0.00145 -0.02624 2.84859 D10 -0.26806 0.00004 -0.02807 0.00078 -0.02730 -0.29536 D11 -0.24652 -0.00005 -0.02419 -0.00394 -0.02813 -0.27465 D12 2.89377 -0.00007 -0.02457 -0.00462 -0.02919 2.86458 D13 -0.00984 -0.00007 0.00211 -0.00413 -0.00202 -0.01186 D14 3.11237 0.00001 -0.00124 0.00093 -0.00031 3.11207 D15 -3.13277 0.00003 0.00159 0.00098 0.00257 -3.13019 D16 0.00797 -0.00006 0.00042 -0.00167 -0.00126 0.00672 D17 0.01009 0.00006 0.00196 0.00164 0.00360 0.01368 D18 -3.13236 -0.00004 0.00078 -0.00102 -0.00023 -3.13259 D19 3.13457 0.00002 -0.00040 0.00045 0.00006 3.13463 D20 -0.03041 0.00005 -0.00352 0.00184 -0.00168 -0.03209 D21 -0.00831 -0.00000 -0.00077 -0.00022 -0.00099 -0.00931 D22 3.10988 0.00003 -0.00390 0.00117 -0.00273 3.10715 D23 -0.00598 -0.00003 -0.00107 -0.00102 -0.00210 -0.00807 D24 3.13673 -0.00004 -0.00163 -0.00100 -0.00262 3.13410 D25 3.13648 0.00007 0.00012 0.00167 0.00179 3.13826 D26 -0.00401 0.00006 -0.00044 0.00169 0.00126 -0.00275 D27 -0.00007 -0.00005 -0.00102 -0.00103 -0.00205 -0.00212 D28 -3.13787 -0.00000 0.00074 -0.00017 0.00057 -3.13730 D29 3.14040 -0.00004 -0.00046 -0.00106 -0.00152 3.13888 D30 0.00261 0.00001 0.00130 -0.00020 0.00110 0.00371 D31 0.00184 0.00011 0.00221 0.00245 0.00465 0.00649 D32 -3.13062 0.00003 0.00136 0.00075 0.00211 -3.12851 D33 3.13964 0.00006 0.00044 0.00159 0.00203 -3.14151 D34 0.00718 -0.00002 -0.00041 -0.00011 -0.00051 0.00667 D35 0.00243 -0.00008 -0.00130 -0.00182 -0.00313 -0.00070 D36 -3.11603 -0.00011 0.00180 -0.00318 -0.00137 -3.11740 D37 3.13493 -0.00001 -0.00046 -0.00013 -0.00060 3.13434 D38 0.01647 -0.00003 0.00264 -0.00148 0.00116 0.01763 D39 0.24479 -0.00020 0.02230 -0.00272 0.01958 0.26438 D40 -2.91122 -0.00014 0.02240 -0.00118 0.02123 -2.89000 D41 -2.91839 0.00010 0.02739 -0.00102 0.02636 -2.89203 D42 0.20878 0.00016 0.02749 0.00052 0.02800 0.23678 D43 3.13330 -0.00002 -0.00030 -0.00121 -0.00151 3.13179 D44 0.01194 -0.00001 0.00211 -0.00076 0.00135 0.01329 D45 0.00623 -0.00008 -0.00040 -0.00277 -0.00317 0.00306 D46 -3.11512 -0.00007 0.00201 -0.00232 -0.00031 -3.11543 D47 -3.14051 0.00001 -0.00089 0.00067 -0.00023 -3.14074 D48 0.00206 -0.00001 -0.00096 -0.00000 -0.00096 0.00109 D49 -0.01272 0.00006 -0.00080 0.00213 0.00133 -0.01139 D50 3.12984 0.00005 -0.00087 0.00146 0.00059 3.13044 D51 0.00336 0.00006 0.00140 0.00180 0.00321 0.00656 D52 -3.13462 0.00004 0.00085 0.00132 0.00217 -3.13245 D53 3.12504 0.00005 -0.00098 0.00135 0.00036 3.12540 D54 -0.01294 0.00002 -0.00153 0.00086 -0.00067 -0.01361 D55 -0.00661 -0.00001 -0.00120 -0.00015 -0.00135 -0.00796 D56 3.13847 -0.00002 -0.00071 -0.00068 -0.00139 3.13708 D57 3.13135 0.00001 -0.00064 0.00034 -0.00031 3.13104 D58 -0.00675 0.00000 -0.00016 -0.00019 -0.00035 -0.00710 D59 0.00016 -0.00001 -0.00000 -0.00049 -0.00049 -0.00032 D60 -3.14026 0.00001 0.00049 -0.00002 0.00047 -3.13978 D61 3.13827 -0.00000 -0.00049 0.00004 -0.00045 3.13782 D62 -0.00215 0.00002 0.00001 0.00050 0.00051 -0.00164 D63 0.00961 -0.00001 0.00101 -0.00052 0.00048 0.01009 D64 -3.13298 0.00000 0.00108 0.00016 0.00124 -3.13175 D65 -3.13316 -0.00003 0.00051 -0.00099 -0.00047 -3.13363 D66 0.00744 -0.00002 0.00058 -0.00030 0.00028 0.00772 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.084818 0.001800 NO RMS Displacement 0.022326 0.001200 NO Predicted change in Energy=-2.190517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015837 -0.086975 0.009755 2 6 0 -0.010427 -0.145247 1.385607 3 6 0 1.205448 -0.054814 2.217886 4 6 0 1.081992 0.228764 3.583207 5 6 0 2.209927 0.332850 4.386269 6 6 0 3.476273 0.146287 3.841872 7 6 0 3.609432 -0.148133 2.487539 8 6 0 2.484577 -0.247605 1.681758 9 1 0 2.604249 -0.499303 0.636394 10 1 0 4.592064 -0.306497 2.060146 11 1 0 4.355864 0.223697 4.469820 12 1 0 2.099630 0.559640 5.439711 13 1 0 0.095801 0.370066 4.003304 14 8 0 -1.137846 -0.269014 2.066043 15 1 0 -1.875611 -0.289488 1.366871 16 6 0 -1.249799 -0.158018 -0.721541 17 8 0 -2.348186 -0.264484 -0.124959 18 6 0 -1.256409 -0.087233 -2.213612 19 6 0 -0.104946 -0.259378 -2.988694 20 6 0 -0.171067 -0.194690 -4.375093 21 6 0 -1.386961 0.050573 -5.004692 22 6 0 -2.539770 0.221703 -4.242289 23 6 0 -2.475888 0.147405 -2.858529 24 1 0 -3.363770 0.269064 -2.252469 25 1 0 -3.488856 0.411213 -4.729120 26 1 0 -1.436869 0.105023 -6.085826 27 1 0 0.726713 -0.338229 -4.964139 28 1 0 0.847097 -0.466146 -2.518290 29 1 0 0.912937 0.063290 -0.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377096 0.000000 3 C 2.523572 1.476218 0.000000 4 C 3.751597 2.482480 1.399914 0.000000 5 C 4.927895 3.763312 2.420980 1.388517 0.000000 6 C 5.189833 4.274963 2.799003 2.409624 1.390973 7 C 4.391552 3.783866 2.420860 2.780376 2.407308 8 C 3.012219 2.514602 1.400276 2.410327 2.779701 9 H 2.725352 2.742847 2.157622 3.395741 3.861286 10 H 5.048271 4.654452 3.399617 3.863525 3.390308 11 H 6.253037 5.358450 3.882512 3.391806 2.150335 12 H 5.863253 4.624388 3.399599 2.142819 1.083208 13 H 4.021167 2.670051 2.144658 1.081213 2.148855 14 O 2.349545 1.322643 2.357957 2.734456 4.117435 15 H 2.311176 1.870847 3.205031 3.732044 5.118173 16 C 1.436142 2.444643 3.831334 4.910978 6.188730 17 O 2.342971 2.785884 4.261596 5.075423 6.440837 18 C 2.546052 3.809228 5.069513 6.258681 7.466618 19 C 3.004723 4.376810 5.372844 6.696042 7.752383 20 C 4.388917 5.763152 6.736597 8.067467 9.094443 21 C 5.200344 6.539809 7.674459 8.937532 10.060190 22 C 4.954332 6.181055 7.472415 8.622969 9.850076 23 C 3.786005 4.916994 6.274003 7.359422 8.630084 24 H 4.056239 4.965094 6.400525 7.336316 8.668507 25 H 5.896354 7.056840 8.397295 9.487925 10.750468 26 H 6.261973 7.610498 8.715447 9.992506 11.091249 27 H 5.035289 6.395303 7.203541 8.573496 9.491070 28 H 2.698043 4.009830 4.767491 6.145432 7.082982 29 H 1.075882 2.120694 2.748142 4.102124 5.074324 6 7 8 9 10 6 C 0.000000 7 C 1.392348 0.000000 8 C 2.409295 1.387255 0.000000 9 H 3.384125 2.135522 1.081878 0.000000 10 H 2.150477 1.083194 2.141997 2.452683 0.000000 11 H 1.083509 2.150548 3.390742 4.276219 2.478594 12 H 2.149208 3.390540 3.862905 4.944478 4.287643 13 H 3.391715 3.861564 3.387823 4.287680 4.944692 14 O 4.961465 4.767485 3.642811 4.012506 5.730035 15 H 5.912546 5.600141 4.371744 4.543871 6.504748 16 C 6.576708 5.823265 4.441782 4.100506 6.472031 17 O 7.058953 6.506297 5.159468 5.016116 7.276230 18 C 7.689064 6.766161 5.403203 4.816328 7.246911 19 C 7.723103 6.618014 5.340308 4.531949 6.896007 20 C 8.996548 7.835181 6.613675 5.736739 8.007011 21 C 10.095637 9.007605 7.732162 6.932097 9.262190 22 C 10.077307 9.123599 7.781944 7.126172 9.532195 23 C 8.962343 8.105486 6.736204 6.200041 8.622954 24 H 9.162001 8.441995 7.067407 6.674816 9.067812 25 H 11.047402 10.137984 8.787223 8.169682 10.578776 26 H 11.076997 9.951474 8.708470 7.866644 10.142694 27 H 9.238001 7.992103 6.875045 5.909065 8.017638 28 H 6.909363 5.726251 4.513258 3.611192 5.917122 29 H 5.053174 4.039005 2.716556 2.120392 4.504344 11 12 13 14 15 11 H 0.000000 12 H 2.478737 0.000000 13 H 4.288030 2.472759 0.000000 14 O 6.016789 4.748637 2.383965 0.000000 15 H 6.980182 5.754267 3.357419 1.016641 0.000000 16 C 7.649797 7.049449 4.941020 2.792038 2.184122 17 O 8.142151 7.171319 4.839245 2.503086 1.565091 18 C 8.732844 8.381814 6.378687 4.285155 3.639255 19 C 8.704115 8.750369 7.023143 5.159199 4.701819 20 C 9.944881 10.102251 8.401650 6.513711 5.990376 21 C 11.080451 11.022750 9.134804 7.082336 6.399314 22 C 11.110834 10.741479 8.657832 6.480837 5.671428 23 C 10.019150 9.485046 7.331297 5.120075 4.290129 24 H 10.236405 9.439429 7.149373 4.888130 3.953001 25 H 12.091124 11.604237 9.439634 7.222478 6.344654 26 H 12.041242 12.064473 10.208324 8.165922 7.476016 27 H 10.123541 10.532387 9.017471 7.273571 6.845156 28 H 7.849905 8.121013 6.617770 4.999497 4.747507 29 H 6.057963 6.089215 4.598979 3.311028 3.380968 16 17 18 19 20 16 C 0.000000 17 O 1.254472 0.000000 18 C 1.493764 2.363444 0.000000 19 C 2.541838 3.637736 1.398661 0.000000 20 C 3.809653 4.775810 2.421057 1.389482 0.000000 21 C 4.290420 4.983473 2.797527 2.409124 1.391024 22 C 3.768804 4.150360 2.420328 2.780522 2.408687 23 C 2.482598 2.767375 1.399322 2.409103 2.780143 24 H 2.644809 2.417102 2.137622 3.382486 3.861860 25 H 4.625807 4.791240 3.400007 3.863886 3.391191 26 H 5.373988 6.041437 3.881181 3.391023 2.149114 27 H 4.683879 5.733944 3.400173 2.144822 1.083323 28 H 2.778529 3.997316 2.158968 1.081860 2.134963 29 H 2.184095 3.300338 2.761140 2.696992 4.020499 21 22 23 24 25 21 C 0.000000 22 C 1.392663 0.000000 23 C 2.408558 1.387225 0.000000 24 H 3.395621 2.154207 1.081871 0.000000 25 H 2.150340 1.083366 2.143550 2.483878 0.000000 26 H 1.083655 2.151425 3.390693 4.293540 2.478922 27 H 2.149519 3.391829 3.863430 4.945101 4.288114 28 H 3.382338 3.862147 3.396239 4.282826 4.945505 29 H 5.047094 5.085338 4.122740 4.621848 6.105748 26 27 28 29 26 H 0.000000 27 H 2.477043 0.000000 28 H 4.274348 2.452149 0.000000 29 H 6.048955 4.473996 2.075927 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003425 -0.090334 -0.040270 2 6 0 1.210405 -0.748560 -0.119831 3 6 0 2.526972 -0.086944 -0.029639 4 6 0 3.665446 -0.858622 0.231409 5 6 0 4.914091 -0.260143 0.334788 6 6 0 5.047063 1.114609 0.169927 7 6 0 3.922803 1.889664 -0.102030 8 6 0 2.673302 1.295116 -0.200720 9 1 0 1.813468 1.908554 -0.434900 10 1 0 4.021520 2.959036 -0.243474 11 1 0 6.022245 1.580560 0.246760 12 1 0 5.785313 -0.868854 0.544036 13 1 0 3.558475 -1.927308 0.355871 14 8 0 1.260976 -2.062139 -0.265907 15 1 0 0.292373 -2.370469 -0.283228 16 6 0 -1.233274 -0.816843 -0.112833 17 8 0 -1.241974 -2.064821 -0.240006 18 6 0 -2.542503 -0.103793 -0.018970 19 6 0 -2.666882 1.281436 -0.167034 20 6 0 -3.912352 1.891481 -0.081529 21 6 0 -5.048563 1.126457 0.160769 22 6 0 -4.935946 -0.253815 0.308001 23 6 0 -3.693950 -0.864386 0.212905 24 1 0 -3.590780 -1.936394 0.315868 25 1 0 -5.818811 -0.853160 0.495127 26 1 0 -6.018966 1.603560 0.231469 27 1 0 -3.996031 2.964309 -0.206528 28 1 0 -1.797121 1.891585 -0.371129 29 1 0 -0.003931 0.972320 0.127764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259967 0.2010988 0.1757271 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7081913482 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.21D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.42D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000936 0.000012 -0.000028 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495833030 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0041 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 -0.000169762 -0.000132306 0.000812409 2 6 0.001100862 0.000035052 -0.001240030 3 6 -0.000151785 -0.000092675 -0.000302220 4 6 0.000080643 0.000006776 0.000257993 5 6 -0.000104281 0.000004508 -0.000183033 6 6 0.000128790 -0.000024357 0.000109259 7 6 -0.000122366 0.000065772 -0.000012249 8 6 0.000055844 -0.000053789 0.000170430 9 1 0.000002461 0.000049587 -0.000147778 10 1 0.000064899 -0.000056373 -0.000022828 11 1 -0.000006630 0.000029626 -0.000018417 12 1 -0.000002237 -0.000009709 0.000101553 13 1 -0.000037316 0.000033902 -0.000002740 14 8 -0.002460372 -0.000060969 -0.001079248 15 1 0.001135863 0.000113473 0.000478905 16 6 -0.000363858 -0.000379618 0.000135786 17 8 0.000596279 0.000173421 0.001058397 18 6 0.000030921 0.000064200 0.000038978 19 6 -0.000049617 -0.000008134 -0.000138212 20 6 0.000011956 0.000011272 0.000088600 21 6 -0.000069819 0.000012574 -0.000116698 22 6 0.000099023 -0.000038774 0.000089762 23 6 -0.000002923 -0.000029401 -0.000054810 24 1 -0.000009231 0.000023653 0.000029372 25 1 -0.000064962 0.000011724 -0.000038934 26 1 0.000009979 0.000002387 0.000009140 27 1 0.000039080 -0.000027931 -0.000037829 28 1 0.000090778 0.000043530 0.000040426 29 1 0.000167781 0.000232579 -0.000025985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460372 RMS 0.000409190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235946 RMS 0.000520756 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 9.90D-06 DEPred=-2.19D-05 R=-4.52D-01 Trust test=-4.52D-01 RLast= 7.68D-02 DXMaxT set to 1.36D-01 ITU= -1 1 1 1 -1 0 0 Eigenvalues --- 0.00076 0.00924 0.01691 0.01748 0.01840 Eigenvalues --- 0.02002 0.02067 0.02082 0.02109 0.02143 Eigenvalues --- 0.02151 0.02164 0.02168 0.02181 0.02183 Eigenvalues --- 0.02192 0.02195 0.02202 0.02211 0.02216 Eigenvalues --- 0.02223 0.02225 0.02352 0.02691 0.04384 Eigenvalues --- 0.12205 0.15851 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16090 0.16983 0.21980 0.22000 Eigenvalues --- 0.22001 0.22180 0.23406 0.23478 0.23564 Eigenvalues --- 0.24930 0.25001 0.25019 0.25258 0.26090 Eigenvalues --- 0.32849 0.34605 0.35338 0.35416 0.35443 Eigenvalues --- 0.35477 0.35504 0.35550 0.35561 0.35625 Eigenvalues --- 0.35715 0.35766 0.36264 0.39609 0.41699 Eigenvalues --- 0.41995 0.42404 0.42457 0.42907 0.45227 Eigenvalues --- 0.45801 0.45957 0.46197 0.46988 0.47015 Eigenvalues --- 0.47284 0.47643 0.47706 0.62109 0.81224 Eigenvalues --- 0.95186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.74187468D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42783 0.40399 0.16818 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01558961 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00013160 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60233 -0.00189 -0.00027 -0.00085 -0.00112 2.60122 R2 2.71391 -0.00083 -0.00029 -0.00057 -0.00085 2.71306 R3 2.03312 0.00019 -0.00014 0.00021 0.00007 2.03320 R4 2.78965 -0.00011 0.00074 -0.00105 -0.00031 2.78934 R5 2.49943 0.00082 -0.00009 0.00083 0.00074 2.50017 R6 2.64545 0.00021 0.00070 -0.00058 0.00012 2.64557 R7 2.64614 0.00003 0.00054 -0.00063 -0.00009 2.64605 R8 2.62392 -0.00006 -0.00001 -0.00009 -0.00010 2.62382 R9 2.04320 0.00004 -0.00001 -0.00004 -0.00005 2.04314 R10 2.62856 0.00005 0.00008 -0.00014 -0.00006 2.62850 R11 2.04697 0.00010 0.00023 -0.00020 0.00004 2.04700 R12 2.63116 0.00005 0.00046 -0.00057 -0.00011 2.63104 R13 2.04754 -0.00001 0.00000 -0.00004 -0.00004 2.04750 R14 2.62153 0.00001 -0.00013 0.00007 -0.00006 2.62147 R15 2.04694 0.00008 0.00014 -0.00010 0.00004 2.04698 R16 2.04445 0.00013 0.00007 -0.00001 0.00006 2.04451 R17 1.92117 -0.00116 -0.00014 -0.00026 -0.00040 1.92077 R18 2.37061 -0.00003 0.00022 0.00002 0.00024 2.37085 R19 2.82280 0.00009 0.00070 -0.00072 -0.00002 2.82279 R20 2.64309 0.00010 0.00042 -0.00039 0.00003 2.64311 R21 2.64433 0.00001 0.00045 -0.00050 -0.00005 2.64429 R22 2.62574 0.00000 -0.00003 -0.00001 -0.00005 2.62569 R23 2.04442 0.00009 -0.00005 0.00008 0.00003 2.04444 R24 2.62865 0.00006 0.00023 -0.00026 -0.00003 2.62862 R25 2.04718 0.00006 0.00010 -0.00008 0.00003 2.04721 R26 2.63175 0.00001 0.00009 -0.00017 -0.00008 2.63167 R27 2.04781 -0.00001 0.00000 -0.00003 -0.00003 2.04778 R28 2.62148 0.00000 -0.00007 0.00004 -0.00003 2.62144 R29 2.04727 0.00008 0.00016 -0.00013 0.00004 2.04730 R30 2.04444 0.00003 0.00001 -0.00004 -0.00002 2.04442 A1 2.10602 -0.00324 -0.00235 -0.00165 -0.00398 2.10203 A2 2.07959 0.00155 0.00127 0.00068 0.00197 2.08155 A3 2.09631 0.00168 0.00134 0.00075 0.00211 2.09842 A4 2.16993 0.00138 0.00244 -0.00073 0.00171 2.17164 A5 2.11134 -0.00261 -0.00291 -0.00022 -0.00313 2.10821 A6 2.00177 0.00123 0.00048 0.00097 0.00145 2.00322 A7 2.08247 -0.00001 -0.00046 0.00043 -0.00003 2.08243 A8 2.12714 0.00007 0.00099 -0.00060 0.00039 2.12753 A9 2.07357 -0.00006 -0.00053 0.00017 -0.00035 2.07322 A10 2.10321 0.00001 0.00047 -0.00039 0.00008 2.10329 A11 2.07813 -0.00002 0.00009 -0.00032 -0.00023 2.07791 A12 2.10183 0.00001 -0.00056 0.00071 0.00015 2.10198 A13 2.09802 0.00004 -0.00023 0.00048 0.00025 2.09827 A14 2.08915 -0.00001 -0.00005 -0.00003 -0.00008 2.08906 A15 2.09602 -0.00003 0.00028 -0.00045 -0.00017 2.09585 A16 2.08992 -0.00005 0.00007 -0.00041 -0.00034 2.08958 A17 2.09747 0.00003 -0.00012 0.00038 0.00026 2.09773 A18 2.09578 0.00002 0.00006 0.00002 0.00008 2.09586 A19 2.09740 0.00005 0.00009 0.00005 0.00014 2.09755 A20 2.09609 -0.00002 0.00024 -0.00036 -0.00012 2.09597 A21 2.08967 -0.00003 -0.00034 0.00032 -0.00002 2.08965 A22 2.10416 0.00001 0.00015 0.00007 0.00023 2.10439 A23 2.09789 -0.00002 0.00113 -0.00103 0.00010 2.09800 A24 2.08086 0.00001 -0.00124 0.00095 -0.00029 2.08057 A25 1.84072 -0.00085 -0.00179 0.00056 -0.00123 1.83949 A26 2.11105 -0.00188 -0.00175 -0.00071 -0.00246 2.10859 A27 2.10609 0.00087 0.00192 -0.00057 0.00136 2.10744 A28 2.06596 0.00100 -0.00022 0.00129 0.00108 2.06704 A29 2.14606 0.00007 0.00137 -0.00100 0.00037 2.14643 A30 2.06253 -0.00002 -0.00089 0.00081 -0.00009 2.06245 A31 2.07452 -0.00005 -0.00048 0.00020 -0.00027 2.07425 A32 2.10369 0.00002 0.00016 0.00001 0.00017 2.10385 A33 2.10255 -0.00001 0.00099 -0.00084 0.00015 2.10270 A34 2.07673 -0.00001 -0.00109 0.00080 -0.00029 2.07644 A35 2.09603 0.00001 0.00006 0.00003 0.00009 2.09612 A36 2.09085 0.00000 -0.00022 0.00022 0.00000 2.09085 A37 2.09630 -0.00001 0.00016 -0.00025 -0.00009 2.09621 A38 2.09144 -0.00004 0.00002 -0.00027 -0.00025 2.09119 A39 2.09518 0.00001 0.00002 0.00003 0.00005 2.09523 A40 2.09656 0.00003 -0.00005 0.00025 0.00020 2.09676 A41 2.09598 0.00004 -0.00015 0.00033 0.00018 2.09616 A42 2.09516 -0.00003 0.00020 -0.00032 -0.00012 2.09505 A43 2.09204 -0.00002 -0.00005 -0.00001 -0.00006 2.09198 A44 2.10463 0.00002 0.00040 -0.00030 0.00010 2.10473 A45 2.06677 -0.00003 -0.00023 0.00002 -0.00020 2.06657 A46 2.11178 0.00001 -0.00017 0.00028 0.00010 2.11189 D1 -3.12101 -0.00008 -0.00239 -0.00158 -0.00397 -3.12498 D2 0.00114 -0.00010 -0.00138 -0.00039 -0.00177 -0.00063 D3 -0.03352 -0.00013 0.00426 -0.00613 -0.00187 -0.03539 D4 3.08863 -0.00015 0.00527 -0.00494 0.00033 3.08896 D5 0.00927 0.00006 0.00096 0.00144 0.00240 0.01167 D6 3.13566 -0.00000 -0.00183 0.00251 0.00068 3.13635 D7 -3.07770 0.00011 -0.00575 0.00603 0.00029 -3.07742 D8 0.04869 0.00005 -0.00854 0.00711 -0.00143 0.04726 D9 2.84859 -0.00000 0.03306 -0.01576 0.01730 2.86589 D10 -0.29536 -0.00001 0.03368 -0.01653 0.01715 -0.27821 D11 -0.27465 0.00005 0.03214 -0.01686 0.01527 -0.25938 D12 2.86458 0.00005 0.03276 -0.01764 0.01512 2.87970 D13 -0.01186 -0.00004 0.00147 -0.00213 -0.00066 -0.01251 D14 3.11207 -0.00005 0.00241 -0.00107 0.00135 3.11341 D15 -3.13019 -0.00001 -0.00199 0.00137 -0.00061 -3.13080 D16 0.00672 -0.00002 -0.00002 -0.00106 -0.00108 0.00564 D17 0.01368 -0.00000 -0.00258 0.00212 -0.00046 0.01322 D18 -3.13259 -0.00001 -0.00062 -0.00031 -0.00093 -3.13352 D19 3.13463 0.00001 0.00043 0.00016 0.00059 3.13522 D20 -0.03209 0.00004 0.00289 -0.00023 0.00266 -0.02943 D21 -0.00931 0.00000 0.00104 -0.00061 0.00044 -0.00887 D22 3.10715 0.00003 0.00350 -0.00100 0.00250 3.10966 D23 -0.00807 0.00000 0.00159 -0.00129 0.00029 -0.00778 D24 3.13410 0.00001 0.00171 -0.00137 0.00034 3.13444 D25 3.13826 0.00001 -0.00040 0.00118 0.00077 3.13904 D26 -0.00275 0.00002 -0.00029 0.00111 0.00082 -0.00193 D27 -0.00212 0.00000 0.00098 -0.00108 -0.00010 -0.00222 D28 -3.13730 -0.00001 -0.00061 0.00016 -0.00045 -3.13775 D29 3.13888 -0.00001 0.00086 -0.00100 -0.00014 3.13874 D30 0.00371 -0.00002 -0.00073 0.00023 -0.00050 0.00321 D31 0.00649 -0.00001 -0.00252 0.00260 0.00007 0.00657 D32 -3.12851 0.00001 -0.00183 0.00139 -0.00044 -3.12895 D33 -3.14151 0.00001 -0.00093 0.00136 0.00043 -3.14108 D34 0.00667 0.00002 -0.00024 0.00016 -0.00008 0.00658 D35 -0.00070 0.00000 0.00150 -0.00175 -0.00025 -0.00095 D36 -3.11740 -0.00003 -0.00096 -0.00134 -0.00230 -3.11970 D37 3.13434 -0.00001 0.00082 -0.00056 0.00026 3.13460 D38 0.01763 -0.00004 -0.00164 -0.00014 -0.00179 0.01584 D39 0.26438 0.00001 -0.02818 0.01208 -0.01609 0.24829 D40 -2.89000 -0.00001 -0.02792 0.01262 -0.01530 -2.90530 D41 -2.89203 -0.00008 -0.03092 0.01312 -0.01780 -2.90983 D42 0.23678 -0.00010 -0.03066 0.01365 -0.01701 0.21977 D43 3.13179 -0.00003 0.00142 -0.00154 -0.00012 3.13167 D44 0.01329 -0.00004 -0.00147 -0.00006 -0.00153 0.01177 D45 0.00306 -0.00001 0.00116 -0.00208 -0.00092 0.00214 D46 -3.11543 -0.00003 -0.00173 -0.00060 -0.00232 -3.11776 D47 -3.14074 0.00003 0.00009 0.00050 0.00059 -3.14015 D48 0.00109 0.00002 0.00037 0.00000 0.00037 0.00146 D49 -0.01139 0.00001 0.00035 0.00100 0.00135 -0.01005 D50 3.13044 0.00001 0.00063 0.00050 0.00113 3.13157 D51 0.00656 0.00000 -0.00193 0.00195 0.00001 0.00658 D52 -3.13245 0.00001 -0.00170 0.00151 -0.00019 -3.13263 D53 3.12540 0.00002 0.00093 0.00046 0.00140 3.12680 D54 -0.01361 0.00002 0.00117 0.00003 0.00120 -0.01241 D55 -0.00796 0.00001 0.00118 -0.00069 0.00049 -0.00747 D56 3.13708 0.00000 0.00101 -0.00084 0.00017 3.13725 D57 3.13104 -0.00000 0.00094 -0.00025 0.00069 3.13173 D58 -0.00710 -0.00001 0.00077 -0.00040 0.00037 -0.00674 D59 -0.00032 -0.00000 0.00033 -0.00039 -0.00006 -0.00039 D60 -3.13978 -0.00000 -0.00028 0.00017 -0.00011 -3.13990 D61 3.13782 0.00000 0.00050 -0.00024 0.00026 3.13807 D62 -0.00164 0.00000 -0.00011 0.00032 0.00021 -0.00144 D63 0.01009 -0.00001 -0.00109 0.00023 -0.00086 0.00923 D64 -3.13175 -0.00000 -0.00138 0.00074 -0.00064 -3.13239 D65 -3.13363 -0.00000 -0.00048 -0.00033 -0.00081 -3.13444 D66 0.00772 -0.00000 -0.00077 0.00018 -0.00059 0.00713 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.058437 0.001800 NO RMS Displacement 0.015593 0.001200 NO Predicted change in Energy=-2.357816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008263 -0.078870 0.005895 2 6 0 -0.005929 -0.130812 1.381418 3 6 0 1.207792 -0.049608 2.217493 4 6 0 1.081097 0.220711 3.585267 5 6 0 2.206928 0.315249 4.392362 6 6 0 3.474631 0.132614 3.849870 7 6 0 3.610972 -0.148414 2.493073 8 6 0 2.488259 -0.238357 1.683250 9 1 0 2.610990 -0.477663 0.635299 10 1 0 4.594626 -0.303321 2.066712 11 1 0 4.352620 0.202976 4.480848 12 1 0 2.093957 0.531517 5.447751 13 1 0 0.093945 0.359719 4.003800 14 8 0 -1.138082 -0.242045 2.056898 15 1 0 -1.871519 -0.258565 1.353390 16 6 0 -1.243739 -0.145515 -0.722366 17 8 0 -2.340401 -0.239359 -0.120251 18 6 0 -1.254846 -0.083054 -2.214774 19 6 0 -0.104089 -0.248670 -2.992347 20 6 0 -0.174672 -0.192376 -4.378867 21 6 0 -1.394499 0.037910 -5.006475 22 6 0 -2.546489 0.203017 -4.241586 23 6 0 -2.477999 0.137583 -2.857615 24 1 0 -3.365067 0.255317 -2.249613 25 1 0 -3.498690 0.380982 -4.726732 26 1 0 -1.447911 0.085669 -6.087745 27 1 0 0.722821 -0.330587 -4.969649 28 1 0 0.851556 -0.442563 -2.523733 29 1 0 0.921764 0.060836 -0.516732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376506 0.000000 3 C 2.524047 1.476054 0.000000 4 C 3.753447 2.482367 1.399975 0.000000 5 C 4.929857 3.763175 2.421043 1.388465 0.000000 6 C 5.191476 4.275155 2.799360 2.409726 1.390943 7 C 4.392010 3.783921 2.420946 2.780182 2.406994 8 C 3.011906 2.514686 1.400228 2.410087 2.779373 9 H 2.723173 2.743222 2.157668 3.395675 3.861022 10 H 5.048161 4.654513 3.399668 3.863354 3.390040 11 H 6.254754 5.358622 3.882849 3.391938 2.150449 12 H 5.865638 4.624204 3.399642 2.142740 1.083227 13 H 4.023190 2.669734 2.144551 1.081185 2.148873 14 O 2.347282 1.323033 2.359226 2.734010 4.117531 15 H 2.306459 1.870168 3.205073 3.732147 5.118432 16 C 1.435690 2.440962 3.829096 4.908634 6.187071 17 O 2.341055 2.777868 4.253319 5.064502 6.430355 18 C 2.546636 3.807187 5.070572 6.260142 7.469724 19 C 3.004574 4.376454 5.376159 6.699999 7.758397 20 C 4.389387 5.763085 6.741184 8.073106 9.102976 21 C 5.201840 6.539249 7.678887 8.943156 10.069028 22 C 4.956122 6.179325 7.475169 8.626664 9.856603 23 C 3.787630 4.914526 6.275095 7.361033 8.633787 24 H 4.057971 4.961581 6.399926 7.335898 8.669864 25 H 5.898500 7.054843 8.399919 9.491547 10.757150 26 H 6.263554 7.610162 8.720552 9.999064 11.101495 27 H 5.035264 6.395861 7.208964 8.580145 9.500891 28 H 2.696401 4.010321 4.770801 6.149187 7.088278 29 H 1.075921 2.121395 2.751363 4.108205 5.080903 6 7 8 9 10 6 C 0.000000 7 C 1.392287 0.000000 8 C 2.409313 1.387222 0.000000 9 H 3.384047 2.135343 1.081911 0.000000 10 H 2.150367 1.083215 2.141972 2.452376 0.000000 11 H 1.083489 2.150527 3.390748 4.276071 2.478498 12 H 2.149095 3.390246 3.862596 4.944235 4.287391 13 H 3.391800 3.861343 3.387534 4.287601 4.944497 14 O 4.963087 4.769961 3.645542 4.016466 5.733043 15 H 5.913269 5.600778 4.372285 4.544947 6.505525 16 C 6.576147 5.822995 4.441106 4.100306 6.472276 17 O 7.050874 6.500505 5.154472 5.014371 7.271966 18 C 7.693788 6.770840 5.406436 4.819058 7.252307 19 C 7.731012 6.625825 5.346175 4.536949 6.904708 20 C 9.007505 7.845801 6.621374 5.743098 8.018978 21 C 10.107040 9.018463 7.739804 6.938255 9.274483 22 C 10.086154 9.132002 7.787630 7.130703 9.541830 23 C 8.967954 8.110933 6.739771 6.202966 8.629335 24 H 9.165163 8.445187 7.069127 6.676319 9.071904 25 H 11.056536 10.146582 8.792896 8.174157 10.588716 26 H 11.090077 9.963811 8.717040 7.873458 10.156709 27 H 9.250456 8.004175 6.883774 5.916271 8.031314 28 H 6.916225 5.733170 4.518762 3.616120 5.924707 29 H 5.058606 4.041603 2.717232 2.114390 4.505187 11 12 13 14 15 11 H 0.000000 12 H 2.478790 0.000000 13 H 4.288177 2.472763 0.000000 14 O 6.018421 4.747879 2.381268 0.000000 15 H 6.980968 5.754392 3.357082 1.016428 0.000000 16 C 7.649452 7.047619 4.937743 2.782947 2.171555 17 O 8.134021 7.159639 4.826254 2.487078 1.546556 18 C 8.738240 8.384896 6.378554 4.276225 3.625311 19 C 8.712915 8.756447 7.025342 5.154034 4.691411 20 C 9.957270 10.111040 8.405122 6.507665 5.978498 21 C 11.093508 11.031946 9.138057 7.073569 6.384617 22 C 11.121087 10.748252 8.659263 6.469358 5.654414 23 C 10.025701 9.488787 7.330980 5.108027 4.272858 24 H 10.240339 9.440691 7.147086 4.873692 3.934004 25 H 12.101830 11.611222 9.440851 7.209596 6.326499 26 H 12.056329 12.075234 10.212331 8.157120 7.461128 27 H 10.137654 10.542555 9.021906 7.269330 6.834954 28 H 7.857374 8.126313 6.620145 4.998105 4.741421 29 H 6.063562 6.096773 4.605413 3.310328 3.376655 16 17 18 19 20 16 C 0.000000 17 O 1.254599 0.000000 18 C 1.493755 2.364295 0.000000 19 C 2.542096 3.640071 1.398675 0.000000 20 C 3.809868 4.777908 2.421162 1.389457 0.000000 21 C 4.290683 4.984656 2.797808 2.409149 1.391007 22 C 3.768758 4.150129 2.420361 2.780277 2.408464 23 C 2.482505 2.766620 1.399296 2.408899 2.779999 24 H 2.644463 2.414297 2.137461 3.382253 3.861706 25 H 4.625684 4.790212 3.400014 3.863660 3.390994 26 H 5.374236 6.042613 3.881449 3.391037 2.149118 27 H 4.684124 5.736577 3.400261 2.144811 1.083337 28 H 2.779104 4.000826 2.159081 1.081874 2.134774 29 H 2.185009 3.299853 2.764359 2.697561 4.022732 21 22 23 24 25 21 C 0.000000 22 C 1.392622 0.000000 23 C 2.408631 1.387208 0.000000 24 H 3.395688 2.154243 1.081859 0.000000 25 H 2.150249 1.083385 2.143513 2.483902 0.000000 26 H 1.083641 2.151499 3.390798 4.293661 2.478963 27 H 2.149463 3.391636 3.863304 4.944968 4.287947 28 H 3.382252 3.861930 3.396172 4.282766 4.945308 29 H 5.052068 5.091515 4.128439 4.627917 6.112855 26 27 28 29 26 H 0.000000 27 H 2.476991 0.000000 28 H 4.274197 2.451860 0.000000 29 H 6.054102 4.474512 2.070360 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003512 -0.082297 -0.034875 2 6 0 1.208725 -0.742936 -0.110926 3 6 0 2.527545 -0.085325 -0.027291 4 6 0 3.666438 -0.861922 0.217151 5 6 0 4.917561 -0.267561 0.313385 6 6 0 5.052988 1.108050 0.158221 7 6 0 3.928273 1.888019 -0.096983 8 6 0 2.676305 1.297610 -0.188532 9 1 0 1.815830 1.915757 -0.407641 10 1 0 4.028493 2.958294 -0.230476 11 1 0 6.030023 1.570885 0.229879 12 1 0 5.789065 -0.880272 0.509469 13 1 0 3.557538 -1.931151 0.334837 14 8 0 1.252682 -2.057907 -0.249977 15 1 0 0.282383 -2.360292 -0.264493 16 6 0 -1.231276 -0.811286 -0.106156 17 8 0 -1.234280 -2.060141 -0.226032 18 6 0 -2.542989 -0.102145 -0.017658 19 6 0 -2.669737 1.284151 -0.153331 20 6 0 -3.917493 1.890246 -0.073698 21 6 0 -5.054041 1.120200 0.150330 22 6 0 -4.939001 -0.261045 0.285699 23 6 0 -3.694565 -0.867552 0.196943 24 1 0 -3.589411 -1.940133 0.291447 25 1 0 -5.822035 -0.864408 0.458696 26 1 0 -6.026276 1.594208 0.216312 27 1 0 -4.002710 2.964072 -0.188828 28 1 0 -1.799653 1.898840 -0.341912 29 1 0 -0.003936 0.981335 0.127104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3331712 0.2009235 0.1755760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.9297093498 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.19D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.15D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000490 -0.000005 0.000023 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495856795 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0041 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 -0.000134310 -0.000110281 0.000021408 2 6 0.000246747 -0.000162407 -0.000053575 3 6 -0.000132054 -0.000026729 -0.000156744 4 6 0.000060985 0.000055553 0.000199571 5 6 -0.000105015 0.000017291 -0.000063001 6 6 0.000068568 -0.000055455 0.000078832 7 6 -0.000039129 0.000069558 -0.000076059 8 6 0.000073444 -0.000030045 0.000061599 9 1 0.000025188 -0.000004844 -0.000093646 10 1 0.000052122 -0.000042628 -0.000033516 11 1 -0.000006435 0.000018605 -0.000002215 12 1 -0.000009889 0.000001268 0.000092288 13 1 -0.000042635 0.000003318 0.000004679 14 8 -0.000021282 0.000097565 0.000491371 15 1 0.000075116 -0.000019349 -0.000207263 16 6 0.000329214 0.000144499 -0.000194382 17 8 -0.000422527 -0.000006869 -0.000081032 18 6 -0.000094291 -0.000017481 0.000137248 19 6 0.000026849 -0.000057377 -0.000099681 20 6 0.000062658 0.000040302 0.000090884 21 6 -0.000067208 0.000002684 -0.000063011 22 6 0.000019000 -0.000007803 0.000044020 23 6 -0.000035886 -0.000057009 -0.000047941 24 1 -0.000025681 0.000015415 0.000013435 25 1 -0.000058179 0.000018268 -0.000027392 26 1 -0.000000993 -0.000004832 0.000005336 27 1 0.000039346 -0.000016170 -0.000019501 28 1 0.000053290 0.000001881 0.000002749 29 1 0.000062986 0.000133071 -0.000024461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491371 RMS 0.000109681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442139 RMS 0.000090228 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.38D-05 DEPred=-2.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 2.2935D-01 1.4350D-01 Trust test= 1.01D+00 RLast= 4.78D-02 DXMaxT set to 1.43D-01 ITU= 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00113 0.00907 0.01675 0.01724 0.01761 Eigenvalues --- 0.01965 0.02059 0.02096 0.02127 0.02142 Eigenvalues --- 0.02150 0.02161 0.02170 0.02178 0.02182 Eigenvalues --- 0.02193 0.02196 0.02202 0.02209 0.02216 Eigenvalues --- 0.02223 0.02226 0.02371 0.02573 0.04339 Eigenvalues --- 0.12366 0.15694 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16081 0.17666 0.22000 0.22001 Eigenvalues --- 0.22004 0.22121 0.23410 0.23476 0.23606 Eigenvalues --- 0.24933 0.24990 0.25024 0.25476 0.28202 Eigenvalues --- 0.32798 0.34722 0.35403 0.35435 0.35467 Eigenvalues --- 0.35486 0.35547 0.35559 0.35587 0.35610 Eigenvalues --- 0.35732 0.35810 0.36235 0.39719 0.41886 Eigenvalues --- 0.42079 0.42397 0.42484 0.43245 0.45760 Eigenvalues --- 0.45950 0.46184 0.46877 0.46986 0.47171 Eigenvalues --- 0.47605 0.47668 0.48530 0.60808 0.79648 Eigenvalues --- 1.04406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.23709221D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99833 -0.06800 0.03051 -0.40643 0.07166 RFO-DIIS coefs: 0.06399 0.13602 0.17393 Iteration 1 RMS(Cart)= 0.01884755 RMS(Int)= 0.00007280 Iteration 2 RMS(Cart)= 0.00019624 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60122 0.00025 0.00023 -0.00001 0.00022 2.60144 R2 2.71306 0.00027 -0.00013 0.00030 0.00018 2.71324 R3 2.03320 0.00008 0.00054 -0.00044 0.00009 2.03329 R4 2.78934 -0.00004 0.00014 -0.00025 -0.00011 2.78923 R5 2.50017 0.00009 0.00062 -0.00019 0.00042 2.50059 R6 2.64557 0.00020 0.00064 -0.00015 0.00049 2.64606 R7 2.64605 0.00010 0.00039 -0.00020 0.00020 2.64624 R8 2.62382 -0.00004 0.00004 -0.00017 -0.00013 2.62369 R9 2.04314 0.00004 0.00015 -0.00013 0.00002 2.04316 R10 2.62850 0.00009 0.00022 -0.00012 0.00010 2.62860 R11 2.04700 0.00009 0.00044 -0.00022 0.00022 2.04722 R12 2.63104 0.00012 0.00045 -0.00027 0.00018 2.63122 R13 2.04750 -0.00001 0.00003 -0.00006 -0.00003 2.04746 R14 2.62147 0.00001 -0.00002 -0.00005 -0.00008 2.62139 R15 2.04698 0.00007 0.00034 -0.00018 0.00016 2.04714 R16 2.04451 0.00009 0.00057 -0.00038 0.00019 2.04470 R17 1.92077 0.00009 0.00037 -0.00002 0.00035 1.92113 R18 2.37085 0.00033 0.00060 -0.00003 0.00057 2.37141 R19 2.82279 -0.00004 0.00026 -0.00027 -0.00001 2.82278 R20 2.64311 0.00011 0.00031 -0.00005 0.00026 2.64337 R21 2.64429 0.00007 0.00034 -0.00016 0.00018 2.64447 R22 2.62569 -0.00003 -0.00001 -0.00008 -0.00009 2.62560 R23 2.04444 0.00005 0.00037 -0.00031 0.00006 2.04450 R24 2.62862 0.00011 0.00032 -0.00015 0.00017 2.62879 R25 2.04721 0.00005 0.00023 -0.00013 0.00011 2.04732 R26 2.63167 0.00003 0.00013 -0.00012 0.00000 2.63168 R27 2.04778 -0.00001 0.00002 -0.00004 -0.00003 2.04776 R28 2.62144 -0.00000 0.00001 -0.00006 -0.00005 2.62139 R29 2.04730 0.00007 0.00034 -0.00017 0.00016 2.04746 R30 2.04442 0.00003 0.00009 -0.00006 0.00003 2.04445 A1 2.10203 0.00044 -0.00035 0.00123 0.00090 2.10294 A2 2.08155 -0.00023 0.00037 -0.00081 -0.00042 2.08113 A3 2.09842 -0.00021 0.00008 -0.00045 -0.00036 2.09807 A4 2.17164 0.00007 0.00094 -0.00002 0.00092 2.17256 A5 2.10821 0.00012 -0.00079 0.00018 -0.00060 2.10760 A6 2.00322 -0.00018 -0.00015 -0.00016 -0.00030 2.00292 A7 2.08243 -0.00005 -0.00044 0.00018 -0.00026 2.08217 A8 2.12753 0.00007 0.00078 -0.00013 0.00065 2.12818 A9 2.07322 -0.00001 -0.00034 -0.00005 -0.00039 2.07283 A10 2.10329 0.00001 0.00022 -0.00002 0.00021 2.10349 A11 2.07791 -0.00002 -0.00010 -0.00013 -0.00022 2.07769 A12 2.10198 0.00001 -0.00013 0.00015 0.00002 2.10200 A13 2.09827 -0.00001 0.00001 0.00006 0.00007 2.09834 A14 2.08906 0.00000 -0.00008 0.00004 -0.00005 2.08902 A15 2.09585 0.00000 0.00007 -0.00010 -0.00002 2.09583 A16 2.08958 0.00001 -0.00016 -0.00002 -0.00018 2.08941 A17 2.09773 -0.00001 0.00006 0.00004 0.00011 2.09783 A18 2.09586 0.00000 0.00009 -0.00002 0.00007 2.09593 A19 2.09755 0.00001 0.00017 -0.00004 0.00013 2.09768 A20 2.09597 0.00001 0.00010 -0.00007 0.00003 2.09600 A21 2.08965 -0.00002 -0.00027 0.00010 -0.00017 2.08949 A22 2.10439 -0.00001 0.00009 0.00007 0.00017 2.10456 A23 2.09800 0.00002 0.00071 -0.00027 0.00045 2.09844 A24 2.08057 -0.00001 -0.00078 0.00020 -0.00057 2.08000 A25 1.83949 -0.00038 -0.00067 -0.00134 -0.00202 1.83747 A26 2.10859 0.00032 -0.00048 0.00065 0.00019 2.10878 A27 2.10744 0.00001 0.00075 0.00007 0.00084 2.10828 A28 2.06704 -0.00033 -0.00028 -0.00073 -0.00099 2.06605 A29 2.14643 0.00005 0.00063 0.00004 0.00067 2.14710 A30 2.06245 -0.00003 -0.00034 -0.00002 -0.00036 2.06209 A31 2.07425 -0.00001 -0.00029 -0.00003 -0.00032 2.07393 A32 2.10385 -0.00001 0.00009 0.00003 0.00013 2.10398 A33 2.10270 0.00003 0.00058 -0.00012 0.00047 2.10316 A34 2.07644 -0.00002 -0.00065 0.00010 -0.00055 2.07588 A35 2.09612 0.00000 0.00010 -0.00002 0.00009 2.09621 A36 2.09085 -0.00001 -0.00019 0.00009 -0.00009 2.09076 A37 2.09621 0.00001 0.00008 -0.00007 0.00001 2.09622 A38 2.09119 0.00001 -0.00013 -0.00001 -0.00014 2.09106 A39 2.09523 -0.00000 0.00006 -0.00003 0.00003 2.09526 A40 2.09676 -0.00000 0.00007 0.00004 0.00011 2.09687 A41 2.09616 -0.00000 0.00001 0.00004 0.00005 2.09621 A42 2.09505 0.00000 0.00004 -0.00004 -0.00000 2.09505 A43 2.09198 -0.00000 -0.00006 0.00001 -0.00005 2.09192 A44 2.10473 0.00001 0.00021 -0.00001 0.00020 2.10493 A45 2.06657 -0.00000 -0.00017 -0.00002 -0.00018 2.06638 A46 2.11189 -0.00001 -0.00005 0.00003 -0.00001 2.11187 D1 -3.12498 -0.00000 -0.00282 -0.00008 -0.00290 -3.12788 D2 -0.00063 -0.00004 -0.00185 0.00002 -0.00182 -0.00245 D3 -0.03539 -0.00002 0.00082 -0.00078 0.00003 -0.03535 D4 3.08896 -0.00006 0.00179 -0.00068 0.00111 3.09008 D5 0.01167 0.00002 0.00156 -0.00041 0.00115 0.01282 D6 3.13635 0.00007 0.00513 -0.00046 0.00467 3.14102 D7 -3.07742 0.00004 -0.00212 0.00031 -0.00181 -3.07923 D8 0.04726 0.00009 0.00145 0.00026 0.00171 0.04897 D9 2.86589 -0.00001 0.02198 -0.00080 0.02118 2.88708 D10 -0.27821 -0.00002 0.02167 -0.00068 0.02099 -0.25722 D11 -0.25938 0.00003 0.02106 -0.00090 0.02016 -0.23922 D12 2.87970 0.00002 0.02075 -0.00078 0.01997 2.89967 D13 -0.01251 0.00005 0.00144 0.00029 0.00173 -0.01078 D14 3.11341 0.00001 0.00234 0.00038 0.00272 3.11613 D15 -3.13080 -0.00002 -0.00147 -0.00002 -0.00149 -3.13230 D16 0.00564 -0.00001 -0.00112 0.00020 -0.00093 0.00471 D17 0.01322 -0.00001 -0.00117 -0.00014 -0.00131 0.01191 D18 -3.13352 0.00000 -0.00082 0.00008 -0.00074 -3.13427 D19 3.13522 0.00001 0.00097 -0.00015 0.00081 3.13603 D20 -0.02943 0.00001 0.00321 -0.00024 0.00296 -0.02647 D21 -0.00887 0.00000 0.00065 -0.00003 0.00063 -0.00825 D22 3.10966 0.00001 0.00289 -0.00011 0.00278 3.11244 D23 -0.00778 0.00000 0.00071 0.00006 0.00077 -0.00701 D24 3.13444 0.00001 0.00111 -0.00004 0.00108 3.13552 D25 3.13904 -0.00001 0.00036 -0.00016 0.00020 3.13923 D26 -0.00193 0.00000 0.00076 -0.00026 0.00050 -0.00143 D27 -0.00222 0.00001 0.00027 0.00019 0.00047 -0.00175 D28 -3.13775 -0.00000 -0.00056 0.00000 -0.00056 -3.13831 D29 3.13874 0.00000 -0.00013 0.00029 0.00017 3.13891 D30 0.00321 -0.00001 -0.00096 0.00010 -0.00087 0.00234 D31 0.00657 -0.00002 -0.00079 -0.00037 -0.00116 0.00541 D32 -3.12895 0.00001 -0.00064 -0.00001 -0.00065 -3.12961 D33 -3.14108 -0.00000 0.00005 -0.00017 -0.00013 -3.14121 D34 0.00658 0.00002 0.00019 0.00019 0.00038 0.00696 D35 -0.00095 0.00001 0.00032 0.00028 0.00060 -0.00034 D36 -3.11970 0.00001 -0.00190 0.00037 -0.00154 -3.12124 D37 3.13460 -0.00001 0.00018 -0.00008 0.00010 3.13470 D38 0.01584 -0.00002 -0.00204 0.00001 -0.00204 0.01380 D39 0.24829 -0.00004 -0.02202 -0.00074 -0.02275 0.22553 D40 -2.90530 -0.00006 -0.02152 -0.00113 -0.02265 -2.92795 D41 -2.90983 0.00002 -0.01853 -0.00077 -0.01931 -2.92914 D42 0.21977 0.00000 -0.01803 -0.00117 -0.01920 0.20057 D43 3.13167 -0.00000 0.00033 0.00013 0.00045 3.13212 D44 0.01177 -0.00001 -0.00135 -0.00043 -0.00177 0.01000 D45 0.00214 0.00002 -0.00018 0.00052 0.00034 0.00249 D46 -3.11776 0.00000 -0.00185 -0.00003 -0.00188 -3.11963 D47 -3.14015 0.00001 0.00053 -0.00005 0.00048 -3.13968 D48 0.00146 0.00001 0.00057 0.00014 0.00072 0.00218 D49 -0.01005 -0.00001 0.00101 -0.00042 0.00058 -0.00946 D50 3.13157 -0.00000 0.00106 -0.00023 0.00082 3.13239 D51 0.00658 -0.00002 -0.00076 -0.00034 -0.00109 0.00548 D52 -3.13263 -0.00000 -0.00041 -0.00038 -0.00079 -3.13343 D53 3.12680 -0.00000 0.00089 0.00021 0.00111 3.12790 D54 -0.01241 0.00001 0.00124 0.00016 0.00141 -0.01101 D55 -0.00747 0.00001 0.00086 0.00005 0.00091 -0.00657 D56 3.13725 0.00001 0.00041 0.00026 0.00067 3.13791 D57 3.13173 -0.00000 0.00052 0.00009 0.00061 3.13234 D58 -0.00674 -0.00001 0.00006 0.00030 0.00037 -0.00637 D59 -0.00039 -0.00000 -0.00003 0.00005 0.00002 -0.00037 D60 -3.13990 -0.00000 -0.00036 0.00010 -0.00026 -3.14016 D61 3.13807 -0.00000 0.00042 -0.00016 0.00026 3.13833 D62 -0.00144 -0.00000 0.00010 -0.00012 -0.00002 -0.00146 D63 0.00923 0.00000 -0.00091 0.00014 -0.00077 0.00846 D64 -3.13239 -0.00001 -0.00096 -0.00005 -0.00101 -3.13340 D65 -3.13444 0.00001 -0.00058 0.00009 -0.00049 -3.13493 D66 0.00713 -0.00000 -0.00063 -0.00010 -0.00073 0.00639 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.074402 0.001800 NO RMS Displacement 0.018845 0.001200 NO Predicted change in Energy=-1.245319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008531 -0.067426 0.005908 2 6 0 -0.005969 -0.113444 1.381760 3 6 0 1.208337 -0.043222 2.217876 4 6 0 1.082286 0.209119 3.589406 5 6 0 2.208201 0.291411 4.397611 6 6 0 3.475790 0.115205 3.852605 7 6 0 3.611689 -0.146508 2.491809 8 6 0 2.488846 -0.224986 1.681044 9 1 0 2.612106 -0.447997 0.629464 10 1 0 4.595232 -0.295786 2.062980 11 1 0 4.353922 0.176507 4.484297 12 1 0 2.095412 0.492828 5.456073 13 1 0 0.095282 0.343359 4.009860 14 8 0 -1.139473 -0.209476 2.057745 15 1 0 -1.871650 -0.222575 1.352583 16 6 0 -1.244356 -0.125971 -0.722643 17 8 0 -2.342514 -0.206083 -0.120645 18 6 0 -1.255153 -0.075836 -2.215512 19 6 0 -0.102464 -0.234656 -2.991889 20 6 0 -0.173402 -0.189845 -4.378761 21 6 0 -1.395824 0.020748 -5.008435 22 6 0 -2.549713 0.178725 -4.244900 23 6 0 -2.480584 0.125827 -2.860452 24 1 0 -3.368919 0.239171 -2.253437 25 1 0 -3.503960 0.341610 -4.731509 26 1 0 -1.449598 0.058945 -6.090052 27 1 0 0.725903 -0.321919 -4.968293 28 1 0 0.855828 -0.412297 -2.522171 29 1 0 0.923038 0.058892 -0.517478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376624 0.000000 3 C 2.524709 1.475994 0.000000 4 C 3.756038 2.482347 1.400236 0.000000 5 C 4.932517 3.763218 2.421354 1.388399 0.000000 6 C 5.193354 4.275511 2.799782 2.409762 1.390993 7 C 4.392260 3.784276 2.421117 2.780120 2.406997 8 C 3.011279 2.515177 1.400332 2.410125 2.779418 9 H 2.720551 2.744484 2.158115 3.396087 3.861191 10 H 5.047607 4.654929 3.399829 3.863379 3.390166 11 H 6.256715 5.358961 3.883253 3.391975 2.150544 12 H 5.868966 4.624218 3.400026 2.142746 1.083343 13 H 4.026308 2.669425 2.144655 1.081193 2.148831 14 O 2.347177 1.323256 2.359130 2.730828 4.114946 15 H 2.304087 1.869098 3.204250 3.730345 5.116792 16 C 1.435784 2.441776 3.830039 4.911142 6.189617 17 O 2.341520 2.779433 4.254850 5.066175 6.432041 18 C 2.547321 3.808182 5.071960 6.264336 7.474162 19 C 3.003926 4.376392 5.375546 6.701791 7.760195 20 C 4.389475 5.763461 6.741389 8.076362 9.106501 21 C 5.203459 6.540971 7.681491 8.949826 10.076505 22 C 4.958585 6.181853 7.479283 8.635317 9.866278 23 C 3.790041 4.917046 6.279023 7.368966 8.642431 24 H 4.060892 4.964718 6.404971 7.345267 8.680059 25 H 5.901563 7.057980 8.405224 9.502044 10.769036 26 H 6.265251 7.611948 8.723343 10.006243 11.109663 27 H 5.034564 6.395489 7.207735 8.581563 9.502292 28 H 2.693926 4.009076 4.767444 6.147261 7.085726 29 H 1.075970 2.121288 2.752087 4.112715 5.085648 6 7 8 9 10 6 C 0.000000 7 C 1.392382 0.000000 8 C 2.409453 1.387182 0.000000 9 H 3.384048 2.135038 1.082011 0.000000 10 H 2.150540 1.083299 2.141904 2.451719 0.000000 11 H 1.083471 2.150642 3.390861 4.275941 2.478723 12 H 2.149222 3.390385 3.862757 4.944520 4.287668 13 H 3.391845 3.861291 3.387558 4.288091 4.944532 14 O 4.962619 4.771364 3.647854 4.021346 5.735357 15 H 5.912640 5.600948 4.372850 4.547283 6.506196 16 C 6.578057 5.823598 4.441206 4.099292 6.472196 17 O 7.052843 6.502384 5.156402 5.016916 7.273829 18 C 7.696776 6.771264 5.405824 4.815402 7.251268 19 C 7.731325 6.623718 5.343340 4.530850 6.900999 20 C 9.009165 7.844331 6.618915 5.736552 8.015431 21 C 10.112347 9.019801 7.739520 6.933191 9.273503 22 C 10.093577 9.135201 7.788894 7.127172 9.542785 23 C 8.974611 8.113979 6.741179 6.200345 8.630476 24 H 9.173285 8.449555 7.071703 6.675026 9.074433 25 H 11.065947 10.151209 8.795203 8.171278 10.590952 26 H 11.095901 9.965298 8.716759 7.868057 10.155675 27 H 9.249930 8.000728 6.879757 5.908346 8.025659 28 H 6.912324 5.727601 4.513186 3.608129 5.917798 29 H 5.061357 4.040649 2.714008 2.103655 4.502174 11 12 13 14 15 11 H 0.000000 12 H 2.478967 0.000000 13 H 4.288233 2.472730 0.000000 14 O 6.017851 4.744085 2.375079 0.000000 15 H 6.980305 5.752218 3.354135 1.016616 0.000000 16 C 7.651434 7.050779 4.940798 2.783618 2.170113 17 O 8.135978 7.161246 4.827609 2.488514 1.546734 18 C 8.741445 8.390643 6.383938 4.276911 3.623935 19 C 8.713311 8.759449 7.028349 5.155077 4.690906 20 C 9.959151 10.116201 8.409843 6.508632 5.977744 21 C 11.099361 11.041626 9.146426 7.074575 6.383429 22 C 11.129199 10.760331 8.669727 6.470148 5.652666 23 C 10.032866 9.499422 7.340545 5.108783 4.271048 24 H 10.249062 9.453031 7.158242 4.874218 3.931718 25 H 12.112170 11.625948 9.453364 7.210303 6.324470 26 H 12.062816 12.085874 10.221339 8.158113 7.459906 27 H 10.137180 10.545463 9.024828 7.270315 6.834517 28 H 7.853277 8.124543 6.619432 4.999799 4.742241 29 H 6.066511 6.102956 4.611170 3.310248 3.374408 16 17 18 19 20 16 C 0.000000 17 O 1.254898 0.000000 18 C 1.493750 2.363850 0.000000 19 C 2.542677 3.641796 1.398812 0.000000 20 C 3.810279 4.778793 2.421328 1.389409 0.000000 21 C 4.290977 4.983790 2.798130 2.409247 1.391098 22 C 3.768699 4.147347 2.420558 2.780278 2.408446 23 C 2.482316 2.763290 1.399391 2.408875 2.779928 24 H 2.643942 2.408435 2.137445 3.382240 3.861655 25 H 4.625522 4.786334 3.400240 3.863746 3.391090 26 H 5.374514 6.041635 3.881756 3.391104 2.149206 27 H 4.684641 5.738318 3.400433 2.144757 1.083393 28 H 2.780478 4.004902 2.159511 1.081903 2.134415 29 H 2.184917 3.300230 2.765138 2.694537 4.021636 21 22 23 24 25 21 C 0.000000 22 C 1.392624 0.000000 23 C 2.408646 1.387182 0.000000 24 H 3.395707 2.154223 1.081875 0.000000 25 H 2.150320 1.083470 2.143529 2.483862 0.000000 26 H 1.083626 2.151554 3.390829 4.293703 2.479101 27 H 2.149594 3.391695 3.863292 4.944980 4.288132 28 H 3.382155 3.861969 3.396418 4.283119 4.945432 29 H 5.054430 5.095884 4.132632 4.633243 6.118521 26 27 28 29 26 H 0.000000 27 H 2.477136 0.000000 28 H 4.273971 2.451237 0.000000 29 H 6.056647 4.471424 2.060420 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003508 -0.082373 -0.027189 2 6 0 1.209165 -0.742786 -0.100262 3 6 0 2.528215 -0.084802 -0.024609 4 6 0 3.670540 -0.863295 0.198333 5 6 0 4.922576 -0.269540 0.285004 6 6 0 5.055820 1.107704 0.142501 7 6 0 3.927569 1.889878 -0.089843 8 6 0 2.674807 1.299951 -0.172596 9 1 0 1.811561 1.920887 -0.372575 10 1 0 4.025638 2.961693 -0.212849 11 1 0 6.033476 1.570211 0.207194 12 1 0 5.796720 -0.884082 0.463450 13 1 0 3.563338 -1.933718 0.306408 14 8 0 1.253029 -2.058931 -0.230058 15 1 0 0.281917 -2.359422 -0.242481 16 6 0 -1.231638 -0.811391 -0.093678 17 8 0 -1.235362 -2.061295 -0.205464 18 6 0 -2.543706 -0.101834 -0.014332 19 6 0 -2.668396 1.286002 -0.136971 20 6 0 -3.916725 1.891898 -0.066123 21 6 0 -5.056517 1.120089 0.134724 22 6 0 -4.943659 -0.262580 0.256751 23 6 0 -3.698395 -0.868685 0.177834 24 1 0 -3.594768 -1.942202 0.263127 25 1 0 -5.829102 -0.867408 0.411932 26 1 0 -6.029309 1.593900 0.193254 27 1 0 -3.999906 2.967059 -0.170286 28 1 0 -1.795918 1.902896 -0.306496 29 1 0 -0.003965 0.982577 0.126228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3360699 0.2008292 0.1753825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8468795742 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.16D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 5.83D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000005 0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495857111 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0041 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 -0.000074337 0.000029655 -0.000010732 2 6 0.000134008 -0.000052674 -0.000006628 3 6 -0.000035418 0.000013493 -0.000025433 4 6 0.000015505 0.000018684 0.000041137 5 6 -0.000029642 0.000002005 0.000014893 6 6 0.000001698 -0.000003613 0.000000508 7 6 0.000006753 0.000001077 -0.000034492 8 6 0.000051684 0.000008697 0.000003794 9 1 0.000023401 -0.000035791 0.000022599 10 1 0.000006663 -0.000004198 -0.000007621 11 1 -0.000000668 -0.000001622 0.000005233 12 1 -0.000000281 0.000003038 0.000013703 13 1 -0.000002868 -0.000001141 0.000003799 14 8 -0.000018831 0.000000061 -0.000022700 15 1 -0.000171820 -0.000003781 0.000038293 16 6 0.000076923 -0.000056441 -0.000097584 17 8 0.000057707 0.000023922 0.000119487 18 6 -0.000004349 0.000015882 0.000035823 19 6 0.000022992 0.000009525 -0.000053136 20 6 0.000030469 0.000001237 0.000017022 21 6 -0.000007793 -0.000003546 -0.000001434 22 6 -0.000012583 -0.000001750 0.000003289 23 6 -0.000020254 0.000001514 -0.000027426 24 1 0.000003579 0.000000734 -0.000002357 25 1 -0.000009146 0.000003458 -0.000002974 26 1 -0.000000807 -0.000000402 -0.000002445 27 1 0.000005955 -0.000000809 -0.000003165 28 1 -0.000012847 -0.000021656 -0.000039763 29 1 -0.000035693 0.000054444 0.000018310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171820 RMS 0.000037564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281566 RMS 0.000049397 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.16D-07 DEPred=-1.25D-06 R= 2.53D-01 Trust test= 2.53D-01 RLast= 5.99D-02 DXMaxT set to 1.43D-01 ITU= 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00796 0.01292 0.01723 0.01755 Eigenvalues --- 0.01952 0.02063 0.02099 0.02135 0.02144 Eigenvalues --- 0.02152 0.02164 0.02174 0.02181 0.02189 Eigenvalues --- 0.02193 0.02201 0.02209 0.02211 0.02217 Eigenvalues --- 0.02223 0.02243 0.02392 0.02542 0.04569 Eigenvalues --- 0.12276 0.15877 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16084 0.19651 0.21960 0.22000 Eigenvalues --- 0.22001 0.22003 0.23379 0.23482 0.23606 Eigenvalues --- 0.24879 0.24996 0.25479 0.27162 0.30177 Eigenvalues --- 0.32997 0.34680 0.35357 0.35411 0.35438 Eigenvalues --- 0.35476 0.35514 0.35549 0.35560 0.35677 Eigenvalues --- 0.35724 0.35777 0.36413 0.40034 0.41882 Eigenvalues --- 0.42222 0.42427 0.42571 0.44412 0.45746 Eigenvalues --- 0.45963 0.46179 0.46820 0.46962 0.47092 Eigenvalues --- 0.47550 0.47659 0.48174 0.59330 0.78541 Eigenvalues --- 1.03931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.06955475D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68577 0.51888 -0.07033 0.00102 -0.29304 RFO-DIIS coefs: -0.04181 0.03054 0.08197 0.08700 Iteration 1 RMS(Cart)= 0.01029575 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00006198 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 0.00005 -0.00011 0.00012 0.00000 2.60144 R2 2.71324 -0.00008 -0.00005 0.00006 0.00001 2.71325 R3 2.03329 -0.00003 0.00053 -0.00043 0.00009 2.03338 R4 2.78923 0.00005 -0.00009 -0.00003 -0.00011 2.78911 R5 2.50059 0.00017 0.00026 -0.00004 0.00022 2.50081 R6 2.64606 0.00006 0.00009 -0.00008 0.00002 2.64608 R7 2.64624 0.00007 0.00005 -0.00005 0.00000 2.64624 R8 2.62369 -0.00001 0.00009 -0.00011 -0.00003 2.62367 R9 2.04316 0.00000 0.00016 -0.00011 0.00005 2.04321 R10 2.62860 0.00002 0.00017 -0.00009 0.00008 2.62867 R11 2.04722 0.00001 0.00020 -0.00017 0.00003 2.04725 R12 2.63122 0.00003 0.00020 -0.00018 0.00002 2.63124 R13 2.04746 0.00000 0.00004 -0.00004 0.00000 2.04746 R14 2.62139 -0.00001 0.00010 -0.00006 0.00005 2.62144 R15 2.04714 0.00001 0.00017 -0.00014 0.00002 2.04716 R16 2.04470 -0.00001 0.00039 -0.00034 0.00005 2.04476 R17 1.92113 0.00010 -0.00021 0.00018 -0.00003 1.92110 R18 2.37141 0.00001 -0.00001 -0.00006 -0.00007 2.37135 R19 2.82278 0.00008 -0.00005 -0.00001 -0.00006 2.82272 R20 2.64337 0.00007 -0.00000 0.00004 0.00004 2.64341 R21 2.64447 0.00004 0.00005 -0.00006 -0.00002 2.64445 R22 2.62560 -0.00001 0.00007 -0.00007 -0.00000 2.62560 R23 2.04450 -0.00002 0.00032 -0.00030 0.00003 2.04453 R24 2.62879 0.00002 0.00015 -0.00012 0.00003 2.62883 R25 2.04732 0.00001 0.00012 -0.00010 0.00002 2.04733 R26 2.63168 0.00001 0.00011 -0.00009 0.00002 2.63170 R27 2.04776 0.00000 0.00002 -0.00002 0.00000 2.04776 R28 2.62139 0.00000 0.00007 -0.00005 0.00002 2.62141 R29 2.04746 0.00001 0.00016 -0.00014 0.00002 2.04748 R30 2.04445 -0.00000 0.00009 -0.00007 0.00002 2.04447 A1 2.10294 -0.00011 -0.00086 0.00073 -0.00014 2.10280 A2 2.08113 0.00006 0.00043 -0.00047 -0.00004 2.08109 A3 2.09807 0.00005 0.00032 -0.00027 0.00005 2.09811 A4 2.17256 0.00009 -0.00039 0.00009 -0.00030 2.17226 A5 2.10760 -0.00001 0.00014 0.00027 0.00041 2.10801 A6 2.00292 -0.00008 0.00024 -0.00037 -0.00012 2.00279 A7 2.08217 -0.00006 0.00005 -0.00001 0.00004 2.08221 A8 2.12818 0.00009 -0.00035 0.00013 -0.00022 2.12796 A9 2.07283 -0.00003 0.00030 -0.00012 0.00018 2.07301 A10 2.10349 0.00002 -0.00015 0.00005 -0.00010 2.10340 A11 2.07769 -0.00001 0.00010 -0.00009 0.00002 2.07770 A12 2.10200 -0.00001 0.00004 0.00004 0.00008 2.10208 A13 2.09834 -0.00001 -0.00004 0.00001 -0.00004 2.09831 A14 2.08902 0.00001 0.00002 0.00004 0.00005 2.08907 A15 2.09583 0.00000 0.00003 -0.00004 -0.00002 2.09581 A16 2.08941 0.00001 0.00008 0.00002 0.00010 2.08951 A17 2.09783 -0.00001 -0.00007 -0.00000 -0.00007 2.09776 A18 2.09593 -0.00000 -0.00001 -0.00001 -0.00002 2.09591 A19 2.09768 -0.00000 -0.00001 -0.00004 -0.00005 2.09763 A20 2.09600 0.00001 0.00003 -0.00003 0.00001 2.09601 A21 2.08949 -0.00000 -0.00003 0.00007 0.00004 2.08952 A22 2.10456 0.00001 -0.00019 0.00009 -0.00010 2.10445 A23 2.09844 0.00002 -0.00022 -0.00005 -0.00027 2.09817 A24 2.08000 -0.00003 0.00039 -0.00005 0.00035 2.08035 A25 1.83747 0.00028 0.00039 0.00053 0.00093 1.83840 A26 2.10878 -0.00026 -0.00009 -0.00015 -0.00024 2.10854 A27 2.10828 0.00021 -0.00051 0.00051 0.00001 2.10829 A28 2.06605 0.00005 0.00057 -0.00036 0.00022 2.06626 A29 2.14710 0.00010 -0.00054 0.00030 -0.00024 2.14686 A30 2.06209 -0.00005 0.00029 -0.00016 0.00013 2.06222 A31 2.07393 -0.00005 0.00024 -0.00014 0.00010 2.07403 A32 2.10398 0.00002 -0.00013 0.00008 -0.00005 2.10393 A33 2.10316 0.00002 -0.00025 0.00004 -0.00021 2.10295 A34 2.07588 -0.00004 0.00036 -0.00012 0.00024 2.07612 A35 2.09621 0.00000 -0.00002 -0.00002 -0.00004 2.09617 A36 2.09076 -0.00000 -0.00001 0.00006 0.00004 2.09080 A37 2.09622 0.00000 0.00003 -0.00004 -0.00001 2.09621 A38 2.09106 0.00001 0.00006 -0.00000 0.00006 2.09111 A39 2.09526 -0.00000 -0.00000 -0.00002 -0.00002 2.09524 A40 2.09687 -0.00000 -0.00006 0.00002 -0.00004 2.09683 A41 2.09621 -0.00000 -0.00002 0.00001 -0.00001 2.09620 A42 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09504 A43 2.09192 -0.00000 0.00002 0.00000 0.00002 2.09195 A44 2.10493 0.00002 -0.00013 0.00007 -0.00007 2.10487 A45 2.06638 -0.00001 0.00015 -0.00006 0.00009 2.06647 A46 2.11187 -0.00001 -0.00001 -0.00001 -0.00002 2.11185 D1 -3.12788 -0.00000 0.00070 0.00005 0.00074 -3.12713 D2 -0.00245 -0.00002 -0.00042 0.00000 -0.00042 -0.00287 D3 -0.03535 -0.00002 -0.00189 -0.00036 -0.00225 -0.03760 D4 3.09008 -0.00004 -0.00301 -0.00041 -0.00342 3.08666 D5 0.01282 0.00002 0.00143 -0.00033 0.00109 0.01392 D6 3.14102 -0.00000 0.00060 -0.00051 0.00008 3.14110 D7 -3.07923 0.00004 0.00404 0.00008 0.00412 -3.07510 D8 0.04897 0.00001 0.00321 -0.00009 0.00311 0.05208 D9 2.88708 -0.00004 -0.01416 -0.00064 -0.01480 2.87227 D10 -0.25722 -0.00005 -0.01444 -0.00071 -0.01515 -0.27237 D11 -0.23922 -0.00002 -0.01310 -0.00061 -0.01370 -0.25292 D12 2.89967 -0.00003 -0.01338 -0.00067 -0.01405 2.88562 D13 -0.01078 0.00000 -0.00087 0.00030 -0.00057 -0.01135 D14 3.11613 -0.00002 -0.00189 0.00026 -0.00163 3.11451 D15 -3.13230 -0.00000 0.00050 -0.00010 0.00040 -3.13190 D16 0.00471 -0.00000 0.00008 0.00008 0.00016 0.00487 D17 0.01191 0.00000 0.00077 -0.00004 0.00073 0.01264 D18 -3.13427 0.00000 0.00035 0.00014 0.00050 -3.13377 D19 3.13603 0.00000 -0.00013 -0.00003 -0.00016 3.13588 D20 -0.02647 -0.00001 -0.00093 -0.00053 -0.00146 -0.02793 D21 -0.00825 -0.00000 -0.00040 -0.00010 -0.00050 -0.00875 D22 3.11244 -0.00002 -0.00120 -0.00060 -0.00181 3.11063 D23 -0.00701 -0.00000 -0.00053 0.00004 -0.00048 -0.00749 D24 3.13552 -0.00000 -0.00027 -0.00007 -0.00034 3.13518 D25 3.13923 -0.00000 -0.00010 -0.00014 -0.00024 3.13899 D26 -0.00143 -0.00000 0.00015 -0.00025 -0.00010 -0.00152 D27 -0.00175 -0.00000 -0.00009 0.00008 -0.00001 -0.00176 D28 -3.13831 0.00000 0.00016 0.00010 0.00026 -3.13806 D29 3.13891 -0.00000 -0.00035 0.00019 -0.00016 3.13875 D30 0.00234 0.00000 -0.00010 0.00021 0.00011 0.00246 D31 0.00541 0.00000 0.00046 -0.00021 0.00025 0.00566 D32 -3.12961 0.00001 0.00072 0.00007 0.00079 -3.12881 D33 -3.14121 -0.00000 0.00021 -0.00023 -0.00002 -3.14123 D34 0.00696 0.00000 0.00047 0.00005 0.00052 0.00749 D35 -0.00034 0.00000 -0.00021 0.00022 0.00002 -0.00032 D36 -3.12124 0.00002 0.00060 0.00072 0.00131 -3.11993 D37 3.13470 -0.00001 -0.00047 -0.00006 -0.00053 3.13417 D38 0.01380 0.00001 0.00033 0.00044 0.00077 0.01457 D39 0.22553 0.00003 0.01329 -0.00052 0.01277 0.23830 D40 -2.92795 0.00002 0.01264 -0.00078 0.01186 -2.91609 D41 -2.92914 0.00001 0.01247 -0.00069 0.01178 -2.91736 D42 0.20057 -0.00000 0.01182 -0.00095 0.01087 0.21144 D43 3.13212 -0.00000 -0.00086 0.00019 -0.00067 3.13145 D44 0.01000 0.00001 0.00039 0.00004 0.00044 0.01043 D45 0.00249 0.00000 -0.00020 0.00045 0.00025 0.00274 D46 -3.11963 0.00001 0.00105 0.00030 0.00135 -3.11828 D47 -3.13968 0.00000 0.00032 -0.00009 0.00023 -3.13944 D48 0.00218 0.00000 0.00024 0.00007 0.00031 0.00249 D49 -0.00946 -0.00000 -0.00031 -0.00033 -0.00064 -0.01010 D50 3.13239 -0.00000 -0.00039 -0.00017 -0.00056 3.13183 D51 0.00548 -0.00000 0.00053 -0.00031 0.00022 0.00570 D52 -3.13343 0.00000 0.00081 -0.00031 0.00050 -3.13293 D53 3.12790 -0.00001 -0.00071 -0.00016 -0.00087 3.12703 D54 -0.01101 -0.00001 -0.00044 -0.00016 -0.00059 -0.01160 D55 -0.00657 0.00000 -0.00034 0.00004 -0.00030 -0.00687 D56 3.13791 0.00000 -0.00039 0.00024 -0.00015 3.13776 D57 3.13234 -0.00000 -0.00062 0.00004 -0.00058 3.13175 D58 -0.00637 -0.00000 -0.00067 0.00023 -0.00043 -0.00680 D59 -0.00037 0.00000 -0.00017 0.00008 -0.00009 -0.00046 D60 -3.14016 -0.00000 -0.00006 0.00009 0.00003 -3.14013 D61 3.13833 -0.00000 -0.00012 -0.00012 -0.00024 3.13809 D62 -0.00146 -0.00000 -0.00002 -0.00010 -0.00012 -0.00157 D63 0.00846 0.00000 0.00050 0.00007 0.00057 0.00903 D64 -3.13340 -0.00000 0.00058 -0.00009 0.00048 -3.13292 D65 -3.13493 0.00000 0.00039 0.00005 0.00044 -3.13449 D66 0.00639 0.00000 0.00047 -0.00011 0.00036 0.00675 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.041887 0.001800 NO RMS Displacement 0.010300 0.001200 NO Predicted change in Energy=-1.958051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008157 -0.070804 0.005879 2 6 0 -0.005385 -0.122820 1.381518 3 6 0 1.208437 -0.046667 2.217711 4 6 0 1.081802 0.216462 3.587168 5 6 0 2.207433 0.304942 4.395091 6 6 0 3.475171 0.123705 3.851980 7 6 0 3.611561 -0.149294 2.493442 8 6 0 2.489005 -0.233716 1.682838 9 1 0 2.612118 -0.466656 0.633366 10 1 0 4.595188 -0.303234 2.066425 11 1 0 4.353051 0.189619 4.483559 12 1 0 2.094375 0.514994 5.451861 13 1 0 0.094621 0.354347 4.006097 14 8 0 -1.138088 -0.229413 2.057485 15 1 0 -1.871074 -0.243893 1.353211 16 6 0 -1.243574 -0.134983 -0.722902 17 8 0 -2.341007 -0.224370 -0.120963 18 6 0 -1.254810 -0.078523 -2.215510 19 6 0 -0.103213 -0.240657 -2.992862 20 6 0 -0.174427 -0.190456 -4.379535 21 6 0 -1.395943 0.029159 -5.007922 22 6 0 -2.548737 0.190400 -4.243396 23 6 0 -2.479464 0.131670 -2.859180 24 1 0 -3.367073 0.247010 -2.251458 25 1 0 -3.502253 0.360276 -4.729072 26 1 0 -1.449909 0.071694 -6.089368 27 1 0 0.723850 -0.325625 -4.969949 28 1 0 0.854015 -0.426083 -2.523953 29 1 0 0.922249 0.067236 -0.516719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376625 0.000000 3 C 2.524457 1.475934 0.000000 4 C 3.754486 2.482333 1.400245 0.000000 5 C 4.931045 3.763132 2.421282 1.388385 0.000000 6 C 5.192677 4.275304 2.799633 2.409760 1.391034 7 C 4.392777 3.784095 2.421067 2.780233 2.407109 8 C 3.012399 2.514969 1.400332 2.410260 2.779524 9 H 2.723285 2.743952 2.157975 3.396095 3.861309 10 H 5.048828 4.654774 3.399823 3.863499 3.390271 11 H 6.256003 5.358753 3.883104 3.391947 2.150535 12 H 5.867071 4.624228 3.400011 2.142780 1.083359 13 H 4.024060 2.669476 2.144697 1.081222 2.148891 14 O 2.347549 1.323371 2.359078 2.732517 4.116121 15 H 2.305585 1.869828 3.204629 3.731216 5.117468 16 C 1.435791 2.441689 3.829799 4.909948 6.188443 17 O 2.341337 2.779009 4.254354 5.065589 6.431425 18 C 2.547307 3.808102 5.071691 6.262415 7.472230 19 C 3.005052 4.377061 5.376628 6.701494 7.760065 20 C 4.390196 5.763930 6.742154 8.075398 9.105643 21 C 5.203282 6.540772 7.681036 8.947060 10.073581 22 C 4.957732 6.181133 7.477864 8.631293 9.861933 23 C 3.789053 4.916234 6.277519 7.365135 8.638372 24 H 4.059420 4.963490 6.402734 7.340502 8.674968 25 H 5.900364 7.056966 8.403213 9.497057 10.763546 26 H 6.265061 7.611742 8.722865 10.003293 11.106504 27 H 5.035835 6.396409 7.209375 8.581739 9.502768 28 H 2.696222 4.010392 4.770005 6.149028 7.087969 29 H 1.076020 2.121304 2.751724 4.109698 5.082723 6 7 8 9 10 6 C 0.000000 7 C 1.392392 0.000000 8 C 2.409450 1.387206 0.000000 9 H 3.384208 2.135296 1.082039 0.000000 10 H 2.150563 1.083311 2.141957 2.452128 0.000000 11 H 1.083472 2.150636 3.390859 4.276159 2.478724 12 H 2.149261 3.390483 3.862879 4.944652 4.287743 13 H 3.391911 3.861430 3.387687 4.288024 4.944678 14 O 4.962566 4.770288 3.646393 4.018513 5.733758 15 H 5.912809 5.600747 4.372533 4.546076 6.505747 16 C 6.577462 5.823866 4.441787 4.100711 6.473005 17 O 7.052188 6.501832 5.155851 5.016090 7.273355 18 C 7.695976 6.772061 5.407157 4.818700 7.253133 19 C 7.732364 6.626269 5.346196 4.535816 6.904729 20 C 9.009778 7.846861 6.621790 5.741977 8.019498 21 C 10.111110 9.020943 7.741330 6.937904 9.276342 22 C 10.090937 9.135078 7.789670 7.130845 9.544274 23 C 8.972035 8.113575 6.741596 6.203231 8.631421 24 H 9.169703 8.448223 7.071310 6.676994 9.074386 25 H 11.062317 10.150405 8.795486 8.174661 10.591864 26 H 11.094571 9.966541 8.718686 7.873057 10.158776 27 H 9.251923 8.004510 6.883588 5.914607 8.031084 28 H 6.915579 5.731922 4.517442 3.614033 5.923093 29 H 5.060250 4.042321 2.717231 2.112674 4.505592 11 12 13 14 15 11 H 0.000000 12 H 2.478930 0.000000 13 H 4.288278 2.472864 0.000000 14 O 6.017810 4.746025 2.378537 0.000000 15 H 6.980455 5.753228 3.355541 1.016602 0.000000 16 C 7.650805 7.049260 4.938992 2.783989 2.171603 17 O 8.135320 7.160701 4.826989 2.488509 1.547387 18 C 8.740568 8.387961 6.380967 4.277251 3.625314 19 C 8.714374 8.758639 7.026991 5.155298 4.691875 20 C 9.959767 10.114419 8.407617 6.508870 5.978783 21 C 11.097968 11.037455 9.142214 7.074837 6.384694 22 C 11.126294 10.754620 8.664200 6.470492 5.654188 23 C 10.030077 9.494227 7.335362 5.109136 4.272637 24 H 10.245197 9.446711 7.152051 4.874663 3.933527 25 H 12.108158 11.618846 9.446730 7.210711 6.326130 26 H 12.061303 12.081325 10.216843 8.158376 7.461163 27 H 10.139299 10.545098 9.023729 7.270550 6.835398 28 H 7.856689 8.126360 6.620219 4.999673 4.742542 29 H 6.065325 6.099042 4.606871 3.310516 3.375810 16 17 18 19 20 16 C 0.000000 17 O 1.254862 0.000000 18 C 1.493718 2.363943 0.000000 19 C 2.542501 3.640850 1.398834 0.000000 20 C 3.810134 4.778144 2.421314 1.389408 0.000000 21 C 4.290869 4.983953 2.798049 2.409236 1.391116 22 C 3.768714 4.148450 2.420514 2.780329 2.408513 23 C 2.482381 2.764737 1.399382 2.408955 2.780008 24 H 2.644173 2.411227 2.137503 3.382348 3.861746 25 H 4.625615 4.788002 3.400226 3.863808 3.391152 26 H 5.374407 6.041818 3.881675 3.391091 2.149210 27 H 4.684497 5.737270 3.400454 2.144790 1.083402 28 H 2.780001 4.002901 2.159416 1.081918 2.134572 29 H 2.184992 3.300075 2.765270 2.697713 4.023736 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408655 1.387191 0.000000 24 H 3.395719 2.154227 1.081887 0.000000 25 H 2.150334 1.083482 2.143560 2.483883 0.000000 26 H 1.083626 2.151540 3.390825 4.293694 2.479073 27 H 2.149614 3.391753 3.863378 4.945074 4.288174 28 H 3.382257 3.862027 3.396403 4.283094 4.945501 29 H 5.054342 5.094215 4.130730 4.630326 6.116045 26 27 28 29 26 H 0.000000 27 H 2.477134 0.000000 28 H 4.274112 2.451516 0.000000 29 H 6.056531 4.474926 2.068093 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003629 -0.082272 -0.028490 2 6 0 1.209150 -0.742440 -0.105912 3 6 0 2.528083 -0.084874 -0.025897 4 6 0 3.668394 -0.862585 0.209782 5 6 0 4.920097 -0.268878 0.301238 6 6 0 5.055037 1.107346 0.150335 7 6 0 3.928915 1.888556 -0.095257 8 6 0 2.676382 1.298743 -0.182558 9 1 0 1.814834 1.918275 -0.394036 10 1 0 4.028577 2.959375 -0.225553 11 1 0 6.032511 1.569735 0.218544 12 1 0 5.792696 -0.882605 0.489860 13 1 0 3.559796 -1.932245 0.324121 14 8 0 1.253296 -2.057944 -0.243059 15 1 0 0.282558 -2.359567 -0.256191 16 6 0 -1.231570 -0.810850 -0.098869 17 8 0 -1.235074 -2.060146 -0.216881 18 6 0 -2.543568 -0.101753 -0.014974 19 6 0 -2.669661 1.285371 -0.144296 20 6 0 -3.917903 1.890979 -0.069576 21 6 0 -5.056063 1.119628 0.142118 22 6 0 -4.941786 -0.262335 0.270766 23 6 0 -3.696706 -0.868261 0.187534 24 1 0 -3.592097 -1.941320 0.277428 25 1 0 -5.826006 -0.866754 0.434369 26 1 0 -6.028760 1.593232 0.203799 27 1 0 -4.002372 2.965481 -0.179444 28 1 0 -1.798463 1.901487 -0.323075 29 1 0 -0.003618 0.981379 0.134027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3348889 0.2008235 0.1754499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8259017250 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.04D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000005 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.495859114 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0041 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 -0.000037134 0.000010324 0.000005275 2 6 -0.000002162 -0.000011269 -0.000016274 3 6 -0.000014398 -0.000007612 -0.000004554 4 6 0.000010907 0.000015950 0.000019566 5 6 -0.000018766 -0.000001684 0.000012679 6 6 0.000003115 0.000002083 -0.000011261 7 6 0.000011399 -0.000007501 -0.000000505 8 6 0.000003779 0.000008807 -0.000011079 9 1 0.000002263 -0.000012245 0.000000514 10 1 -0.000000136 0.000002177 -0.000004243 11 1 0.000000575 -0.000001360 0.000004208 12 1 0.000000102 0.000001483 0.000002547 13 1 0.000000064 -0.000001627 0.000002127 14 8 0.000000686 -0.000005282 0.000019383 15 1 0.000035706 0.000003290 -0.000028785 16 6 0.000027416 -0.000004148 -0.000008999 17 8 -0.000035625 0.000006204 0.000010611 18 6 -0.000004666 -0.000018475 0.000023576 19 6 0.000007627 0.000016871 -0.000004396 20 6 0.000011160 -0.000006211 0.000005435 21 6 -0.000003252 0.000002205 0.000001874 22 6 -0.000009297 -0.000001926 -0.000002828 23 6 -0.000011311 0.000006636 -0.000010962 24 1 0.000001864 0.000000640 -0.000001828 25 1 -0.000002799 -0.000000411 0.000001407 26 1 -0.000000670 0.000000347 -0.000002310 27 1 0.000001983 0.000002469 0.000001546 28 1 0.000004537 -0.000004437 -0.000000533 29 1 0.000017033 0.000004701 -0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037134 RMS 0.000011391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087638 RMS 0.000011357 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.00D-06 DEPred=-1.96D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 2.4133D-01 1.1469D-01 Trust test= 1.02D+00 RLast= 3.82D-02 DXMaxT set to 1.43D-01 ITU= 1 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00139 0.00734 0.01495 0.01728 0.01757 Eigenvalues --- 0.01965 0.02065 0.02099 0.02138 0.02149 Eigenvalues --- 0.02156 0.02165 0.02177 0.02181 0.02191 Eigenvalues --- 0.02193 0.02201 0.02211 0.02214 0.02217 Eigenvalues --- 0.02225 0.02256 0.02387 0.02585 0.04554 Eigenvalues --- 0.12420 0.15905 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16038 0.16101 0.19975 0.22000 0.22001 Eigenvalues --- 0.22003 0.22128 0.23249 0.23481 0.23612 Eigenvalues --- 0.24891 0.25005 0.25471 0.28148 0.30796 Eigenvalues --- 0.33048 0.34777 0.35396 0.35431 0.35457 Eigenvalues --- 0.35489 0.35538 0.35550 0.35562 0.35689 Eigenvalues --- 0.35727 0.35782 0.36499 0.40076 0.41855 Eigenvalues --- 0.42139 0.42429 0.42553 0.45242 0.45774 Eigenvalues --- 0.45992 0.46182 0.46840 0.46896 0.47053 Eigenvalues --- 0.47508 0.47653 0.47848 0.62190 0.78701 Eigenvalues --- 1.05537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.12871577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11691 -0.03242 0.00653 -0.02507 -0.02825 RFO-DIIS coefs: -0.03206 -0.01608 0.00067 0.00645 0.00331 Iteration 1 RMS(Cart)= 0.00288019 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 -0.00001 -0.00005 0.00000 -0.00004 2.60140 R2 2.71325 0.00000 0.00000 0.00001 0.00001 2.71326 R3 2.03338 0.00002 0.00010 -0.00001 0.00009 2.03347 R4 2.78911 0.00000 -0.00012 0.00006 -0.00006 2.78905 R5 2.50081 -0.00004 0.00014 -0.00012 0.00002 2.50082 R6 2.64608 0.00002 0.00001 0.00004 0.00005 2.64613 R7 2.64624 0.00001 -0.00003 0.00003 0.00000 2.64625 R8 2.62367 -0.00001 -0.00001 -0.00001 -0.00002 2.62364 R9 2.04321 0.00000 0.00003 -0.00001 0.00001 2.04323 R10 2.62867 0.00002 0.00003 0.00002 0.00005 2.62872 R11 2.04725 0.00000 0.00003 -0.00002 0.00001 2.04726 R12 2.63124 0.00001 -0.00000 0.00001 0.00001 2.63125 R13 2.04746 0.00000 -0.00000 0.00001 0.00001 2.04747 R14 2.62144 0.00000 0.00002 0.00000 0.00002 2.62146 R15 2.04716 0.00000 0.00003 -0.00002 0.00001 2.04717 R16 2.04476 0.00000 0.00007 -0.00004 0.00003 2.04479 R17 1.92110 -0.00001 -0.00003 0.00001 -0.00002 1.92108 R18 2.37135 0.00004 0.00003 0.00001 0.00004 2.37138 R19 2.82272 -0.00001 -0.00008 -0.00001 -0.00009 2.82263 R20 2.64341 0.00001 -0.00000 0.00002 0.00001 2.64343 R21 2.64445 0.00002 -0.00002 0.00004 0.00002 2.64447 R22 2.62560 -0.00000 -0.00000 -0.00001 -0.00001 2.62559 R23 2.04453 0.00000 0.00005 -0.00002 0.00003 2.04456 R24 2.62883 0.00001 0.00002 0.00001 0.00003 2.62886 R25 2.04733 0.00000 0.00002 -0.00001 0.00000 2.04734 R26 2.63170 0.00001 0.00001 0.00001 0.00002 2.63171 R27 2.04776 0.00000 -0.00000 0.00001 0.00001 2.04776 R28 2.62141 0.00000 0.00001 -0.00000 0.00001 2.62142 R29 2.04748 0.00000 0.00002 -0.00001 0.00001 2.04749 R30 2.04447 -0.00000 0.00002 -0.00002 -0.00000 2.04447 A1 2.10280 -0.00000 -0.00008 0.00010 0.00001 2.10281 A2 2.08109 -0.00001 0.00001 -0.00008 -0.00008 2.08102 A3 2.09811 0.00001 0.00003 -0.00000 0.00003 2.09814 A4 2.17226 0.00003 -0.00011 0.00006 -0.00004 2.17222 A5 2.10801 -0.00005 0.00006 -0.00009 -0.00003 2.10799 A6 2.00279 0.00002 0.00004 0.00003 0.00007 2.00286 A7 2.08221 0.00001 0.00004 0.00004 0.00007 2.08229 A8 2.12796 -0.00001 -0.00010 -0.00004 -0.00013 2.12783 A9 2.07301 -0.00000 0.00006 -0.00000 0.00006 2.07307 A10 2.10340 0.00000 -0.00005 0.00002 -0.00003 2.10337 A11 2.07770 0.00000 -0.00002 0.00002 0.00000 2.07771 A12 2.10208 -0.00000 0.00007 -0.00004 0.00003 2.10210 A13 2.09831 -0.00001 0.00002 -0.00005 -0.00002 2.09828 A14 2.08907 0.00000 0.00001 0.00002 0.00002 2.08909 A15 2.09581 0.00000 -0.00003 0.00003 -0.00000 2.09581 A16 2.08951 0.00001 -0.00001 0.00005 0.00005 2.08955 A17 2.09776 -0.00001 0.00001 -0.00005 -0.00004 2.09772 A18 2.09591 -0.00000 -0.00000 -0.00000 -0.00000 2.09590 A19 2.09763 -0.00000 0.00000 -0.00002 -0.00002 2.09761 A20 2.09601 0.00000 -0.00002 0.00004 0.00002 2.09603 A21 2.08952 -0.00000 0.00001 -0.00001 0.00000 2.08952 A22 2.10445 -0.00000 -0.00003 -0.00000 -0.00003 2.10442 A23 2.09817 0.00000 -0.00012 0.00004 -0.00009 2.09809 A24 2.08035 -0.00000 0.00015 -0.00004 0.00011 2.08046 A25 1.83840 -0.00009 -0.00001 -0.00034 -0.00035 1.83805 A26 2.10854 0.00002 -0.00000 0.00008 0.00008 2.10862 A27 2.10829 -0.00002 -0.00008 -0.00007 -0.00015 2.10814 A28 2.06626 0.00000 0.00008 -0.00001 0.00007 2.06633 A29 2.14686 -0.00001 -0.00014 -0.00003 -0.00017 2.14669 A30 2.06222 0.00001 0.00009 0.00004 0.00013 2.06235 A31 2.07403 -0.00000 0.00005 -0.00000 0.00004 2.07407 A32 2.10393 0.00000 -0.00002 0.00000 -0.00002 2.10391 A33 2.10295 0.00000 -0.00010 0.00003 -0.00007 2.10288 A34 2.07612 -0.00000 0.00012 -0.00003 0.00008 2.07620 A35 2.09617 -0.00000 -0.00000 -0.00001 -0.00001 2.09615 A36 2.09080 -0.00000 0.00002 -0.00001 0.00000 2.09081 A37 2.09621 0.00000 -0.00001 0.00002 0.00001 2.09622 A38 2.09111 0.00000 -0.00001 0.00003 0.00003 2.09114 A39 2.09524 -0.00000 -0.00000 -0.00001 -0.00001 2.09523 A40 2.09683 -0.00000 0.00001 -0.00002 -0.00002 2.09681 A41 2.09620 -0.00000 0.00002 -0.00003 -0.00001 2.09619 A42 2.09504 0.00000 -0.00002 0.00004 0.00001 2.09505 A43 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A44 2.10487 0.00000 -0.00004 0.00001 -0.00003 2.10484 A45 2.06647 0.00000 0.00003 0.00000 0.00003 2.06650 A46 2.11185 -0.00000 0.00001 -0.00001 -0.00000 2.11184 D1 -3.12713 -0.00000 -0.00007 0.00003 -0.00003 -3.12717 D2 -0.00287 -0.00000 -0.00027 0.00007 -0.00020 -0.00307 D3 -0.03760 -0.00000 -0.00104 0.00031 -0.00072 -0.03833 D4 3.08666 -0.00000 -0.00124 0.00035 -0.00089 3.08577 D5 0.01392 0.00000 0.00055 -0.00013 0.00042 0.01434 D6 3.14110 0.00000 0.00054 -0.00021 0.00034 3.14144 D7 -3.07510 0.00000 0.00153 -0.00041 0.00112 -3.07398 D8 0.05208 0.00000 0.00152 -0.00049 0.00104 0.05312 D9 2.87227 -0.00001 -0.00404 -0.00077 -0.00481 2.86747 D10 -0.27237 -0.00001 -0.00418 -0.00063 -0.00481 -0.27718 D11 -0.25292 -0.00001 -0.00385 -0.00080 -0.00465 -0.25757 D12 2.88562 -0.00001 -0.00399 -0.00066 -0.00465 2.88097 D13 -0.01135 0.00000 -0.00022 0.00003 -0.00019 -0.01154 D14 3.11451 -0.00000 -0.00040 0.00006 -0.00034 3.11417 D15 -3.13190 0.00000 0.00012 0.00004 0.00016 -3.13174 D16 0.00487 0.00000 -0.00007 0.00017 0.00010 0.00497 D17 0.01264 -0.00000 0.00026 -0.00009 0.00017 0.01281 D18 -3.13377 0.00000 0.00007 0.00004 0.00011 -3.13366 D19 3.13588 -0.00000 0.00001 -0.00008 -0.00007 3.13581 D20 -0.02793 -0.00001 -0.00019 -0.00042 -0.00060 -0.02853 D21 -0.00875 0.00000 -0.00013 0.00005 -0.00008 -0.00883 D22 3.11063 -0.00000 -0.00033 -0.00028 -0.00061 3.11002 D23 -0.00749 0.00000 -0.00018 0.00008 -0.00010 -0.00759 D24 3.13518 0.00000 -0.00010 0.00000 -0.00010 3.13508 D25 3.13899 -0.00000 0.00002 -0.00005 -0.00004 3.13896 D26 -0.00152 -0.00000 0.00010 -0.00013 -0.00004 -0.00156 D27 -0.00176 -0.00000 -0.00003 -0.00003 -0.00007 -0.00183 D28 -3.13806 0.00000 0.00003 0.00005 0.00008 -3.13798 D29 3.13875 -0.00000 -0.00011 0.00005 -0.00006 3.13868 D30 0.00246 0.00000 -0.00004 0.00012 0.00008 0.00253 D31 0.00566 0.00000 0.00016 -0.00001 0.00015 0.00581 D32 -3.12881 0.00000 0.00027 -0.00004 0.00023 -3.12858 D33 -3.14123 -0.00000 0.00009 -0.00008 0.00001 -3.14122 D34 0.00749 -0.00000 0.00020 -0.00011 0.00009 0.00758 D35 -0.00032 -0.00000 -0.00008 -0.00001 -0.00008 -0.00041 D36 -3.11993 0.00000 0.00012 0.00033 0.00045 -3.11948 D37 3.13417 -0.00000 -0.00018 0.00002 -0.00016 3.13401 D38 0.01457 0.00001 0.00001 0.00036 0.00037 0.01494 D39 0.23830 -0.00001 0.00321 -0.00087 0.00234 0.24064 D40 -2.91609 -0.00000 0.00298 -0.00061 0.00237 -2.91372 D41 -2.91736 -0.00001 0.00320 -0.00094 0.00226 -2.91510 D42 0.21144 -0.00000 0.00298 -0.00069 0.00229 0.21373 D43 3.13145 0.00000 -0.00029 0.00020 -0.00010 3.13135 D44 0.01043 0.00000 -0.00002 0.00028 0.00026 0.01069 D45 0.00274 -0.00000 -0.00007 -0.00006 -0.00013 0.00261 D46 -3.11828 -0.00000 0.00020 0.00002 0.00022 -3.11806 D47 -3.13944 -0.00000 0.00015 -0.00012 0.00003 -3.13942 D48 0.00249 -0.00000 0.00014 -0.00017 -0.00003 0.00246 D49 -0.01010 0.00000 -0.00007 0.00013 0.00006 -0.01004 D50 3.13183 0.00000 -0.00008 0.00007 -0.00000 3.13183 D51 0.00570 0.00000 0.00014 -0.00001 0.00013 0.00584 D52 -3.13293 -0.00000 0.00022 -0.00007 0.00015 -3.13278 D53 3.12703 -0.00000 -0.00012 -0.00009 -0.00022 3.12681 D54 -0.01160 -0.00000 -0.00005 -0.00016 -0.00020 -0.01180 D55 -0.00687 0.00000 -0.00008 0.00002 -0.00006 -0.00693 D56 3.13776 0.00000 -0.00008 0.00002 -0.00005 3.13771 D57 3.13175 0.00000 -0.00016 0.00008 -0.00007 3.13168 D58 -0.00680 0.00000 -0.00016 0.00009 -0.00007 -0.00687 D59 -0.00046 0.00000 -0.00006 0.00005 -0.00001 -0.00047 D60 -3.14013 -0.00000 -0.00001 -0.00001 -0.00001 -3.14014 D61 3.13809 0.00000 -0.00006 0.00004 -0.00002 3.13808 D62 -0.00157 -0.00000 -0.00001 -0.00001 -0.00002 -0.00159 D63 0.00903 -0.00000 0.00014 -0.00012 0.00001 0.00904 D64 -3.13292 -0.00000 0.00014 -0.00006 0.00008 -3.13284 D65 -3.13449 -0.00000 0.00008 -0.00007 0.00002 -3.13447 D66 0.00675 -0.00000 0.00009 -0.00001 0.00008 0.00683 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013432 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy=-9.507515D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008405 -0.071346 0.005984 2 6 0 -0.005407 -0.125186 1.381530 3 6 0 1.208340 -0.047680 2.217649 4 6 0 1.081823 0.219131 3.586430 5 6 0 2.207502 0.309115 4.394097 6 6 0 3.475138 0.125626 3.851438 7 6 0 3.611383 -0.151219 2.493660 8 6 0 2.488769 -0.237052 1.683260 9 1 0 2.611582 -0.473383 0.634495 10 1 0 4.594903 -0.307130 2.067101 11 1 0 4.353047 0.192651 4.482866 12 1 0 2.094604 0.522101 5.450304 13 1 0 0.094707 0.358716 4.004970 14 8 0 -1.137873 -0.234788 2.057432 15 1 0 -1.870639 -0.249479 1.352949 16 6 0 -1.243745 -0.137099 -0.722800 17 8 0 -2.341044 -0.229097 -0.120972 18 6 0 -1.254949 -0.079090 -2.215303 19 6 0 -0.103288 -0.240974 -2.992623 20 6 0 -0.174282 -0.189454 -4.379253 21 6 0 -1.395616 0.031405 -5.007595 22 6 0 -2.548457 0.192494 -4.243094 23 6 0 -2.479424 0.132362 -2.858923 24 1 0 -3.367077 0.247495 -2.251227 25 1 0 -3.501815 0.363348 -4.728746 26 1 0 -1.449402 0.075019 -6.089010 27 1 0 0.724002 -0.324576 -4.969672 28 1 0 0.853717 -0.427551 -2.523674 29 1 0 0.921667 0.069958 -0.516434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376603 0.000000 3 C 2.524380 1.475901 0.000000 4 C 3.754007 2.482379 1.400269 0.000000 5 C 4.930571 3.763130 2.421271 1.388372 0.000000 6 C 5.192435 4.275225 2.799585 2.409757 1.391060 7 C 4.392923 3.784004 2.421058 2.780284 2.407167 8 C 3.012739 2.514850 1.400334 2.410323 2.779577 9 H 2.724150 2.743708 2.157937 3.396124 3.861372 10 H 5.049183 4.654672 3.399822 3.863553 3.390332 11 H 6.255752 5.358678 3.883059 3.391932 2.150536 12 H 5.866468 4.624278 3.400025 2.142789 1.083366 13 H 4.023367 2.669574 2.144726 1.081229 2.148902 14 O 2.347520 1.323380 2.359108 2.733299 4.116718 15 H 2.305203 1.869587 3.204456 3.731630 5.117797 16 C 1.435797 2.441685 3.829746 4.909646 6.188121 17 O 2.341412 2.779120 4.254431 5.065743 6.431547 18 C 2.547164 3.807977 5.071473 6.261752 7.471509 19 C 3.004899 4.376780 5.376306 6.700755 7.759252 20 C 4.389962 5.763616 6.741725 8.074456 9.104567 21 C 5.202969 6.540499 7.680560 8.945960 10.072309 22 C 4.957432 6.180972 7.477460 8.630242 9.860721 23 C 3.788816 4.916150 6.277229 7.364278 8.637409 24 H 4.059229 4.963530 6.402532 7.339737 8.674103 25 H 5.900046 7.056841 8.402792 9.495930 10.762226 26 H 6.264730 7.611450 8.722341 10.002099 11.105101 27 H 5.035643 6.396059 7.208942 8.580824 9.501711 28 H 2.696164 4.010004 4.769717 6.148462 7.087381 29 H 1.076068 2.121277 2.751587 4.108697 5.081721 6 7 8 9 10 6 C 0.000000 7 C 1.392396 0.000000 8 C 2.409451 1.387219 0.000000 9 H 3.384267 2.135389 1.082055 0.000000 10 H 2.150583 1.083315 2.141972 2.452257 0.000000 11 H 1.083475 2.150640 3.390865 4.276244 2.478749 12 H 2.149288 3.390534 3.862939 4.944722 4.287794 13 H 3.391933 3.861490 3.387744 4.288024 4.944740 14 O 4.962683 4.769980 3.645894 4.017473 5.733241 15 H 5.912739 5.600307 4.371922 4.544954 6.505119 16 C 6.577273 5.823923 4.441934 4.101083 6.473196 17 O 7.052222 6.501827 5.155814 5.015866 7.273315 18 C 7.695516 6.772054 5.407326 4.819427 7.253396 19 C 7.731798 6.626170 5.346275 4.536575 6.904939 20 C 9.008985 7.846633 6.621795 5.742762 8.019629 21 C 10.110172 9.020655 7.741322 6.938705 9.276436 22 C 10.090074 9.134857 7.789726 7.131638 9.544411 23 C 8.971388 8.113476 6.741724 6.203970 8.631627 24 H 9.169148 8.448184 7.071486 6.677680 9.074618 25 H 11.061372 10.150148 8.795534 8.175457 10.591975 26 H 11.093518 9.966190 8.718644 7.873871 10.158829 27 H 9.251130 8.004271 6.883573 5.915386 8.031212 28 H 6.915193 5.731903 4.517519 3.614723 5.923360 29 H 5.059804 4.042790 2.718220 2.115577 4.506608 11 12 13 14 15 11 H 0.000000 12 H 2.478918 0.000000 13 H 4.288288 2.472907 0.000000 14 O 6.017943 4.746933 2.380002 0.000000 15 H 6.980410 5.753852 3.356443 1.016591 0.000000 16 C 7.650606 7.048853 4.938532 2.783961 2.171257 17 O 8.135358 7.160893 4.827195 2.488593 1.547300 18 C 8.740076 8.387042 6.380051 4.277173 3.624986 19 C 8.713776 8.757627 7.026033 5.154945 4.691225 20 C 9.958908 10.113078 8.406429 6.508569 5.978241 21 C 11.096935 11.035854 9.140817 7.074736 6.384439 22 C 11.125337 10.753074 8.662823 6.470621 5.654243 23 C 10.029365 9.492992 7.334196 5.109316 4.272738 24 H 10.244575 9.445578 7.150967 4.875088 3.934004 25 H 12.107097 11.617150 9.445253 7.210978 6.326397 26 H 12.060133 12.079554 10.215341 8.158280 7.460930 27 H 10.138440 10.543781 9.022589 7.270133 6.834715 28 H 7.856307 8.125636 6.619479 4.999011 4.741521 29 H 6.064851 6.097719 4.605469 3.310492 3.375441 16 17 18 19 20 16 C 0.000000 17 O 1.254881 0.000000 18 C 1.493672 2.363965 0.000000 19 C 2.542347 3.640615 1.398841 0.000000 20 C 3.810005 4.778011 2.421301 1.389401 0.000000 21 C 4.290796 4.984053 2.798016 2.409235 1.391133 22 C 3.768736 4.148813 2.420507 2.780364 2.408554 23 C 2.482446 2.765173 1.399392 2.409000 2.780045 24 H 2.644341 2.412026 2.137530 3.382394 3.861782 25 H 4.625682 4.788525 3.400229 3.863847 3.391197 26 H 5.374337 6.041936 3.881645 3.391089 2.149220 27 H 4.684346 5.737031 3.400450 2.144789 1.083405 28 H 2.779722 4.002356 2.159395 1.081934 2.134630 29 H 2.185056 3.300168 2.765145 2.697911 4.023651 21 22 23 24 25 21 C 0.000000 22 C 1.392643 0.000000 23 C 2.408656 1.387194 0.000000 24 H 3.395721 2.154228 1.081886 0.000000 25 H 2.150353 1.083486 2.143566 2.483884 0.000000 26 H 1.083629 2.151541 3.390825 4.293693 2.479083 27 H 2.149637 3.391793 3.863417 4.945112 4.288218 28 H 3.382307 3.862078 3.396428 4.283107 4.945556 29 H 5.053891 5.093601 4.130203 4.629725 6.115296 26 27 28 29 26 H 0.000000 27 H 2.477151 0.000000 28 H 4.274173 2.451599 0.000000 29 H 6.056038 4.475049 2.069092 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003597 -0.082554 -0.028495 2 6 0 1.209106 -0.742537 -0.107265 3 6 0 2.527975 -0.085030 -0.026299 4 6 0 3.667744 -0.862281 0.213620 5 6 0 4.919281 -0.268430 0.306224 6 6 0 5.054606 1.107432 0.152151 7 6 0 3.929082 1.888114 -0.097850 8 6 0 2.676669 1.298174 -0.186207 9 1 0 1.815595 1.917071 -0.401526 10 1 0 4.029124 2.958571 -0.230834 11 1 0 6.031987 1.569901 0.221191 12 1 0 5.791460 -0.881718 0.498222 13 1 0 3.558808 -1.931653 0.330374 14 8 0 1.253237 -2.057827 -0.246542 15 1 0 0.282410 -2.359123 -0.259703 16 6 0 -1.231607 -0.811026 -0.099995 17 8 0 -1.235211 -2.060172 -0.219785 18 6 0 -2.543458 -0.101880 -0.015057 19 6 0 -2.669432 1.285198 -0.145052 20 6 0 -3.917498 1.891046 -0.069445 21 6 0 -5.055556 1.119991 0.143976 22 6 0 -4.941383 -0.261918 0.273392 23 6 0 -3.696490 -0.868105 0.189190 24 1 0 -3.591972 -1.941129 0.279591 25 1 0 -5.825525 -0.866088 0.438353 26 1 0 -6.028113 1.593791 0.206399 27 1 0 -4.001925 2.965486 -0.179980 28 1 0 -1.798289 1.900971 -0.325372 29 1 0 -0.003588 0.980754 0.136571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3343848 0.2008394 0.1754781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8291991687 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.10D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000025 0.000002 0.000016 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(RB3LYP) = -729.495859190 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0041 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 0.000002537 0.000015443 -0.000012131 2 6 -0.000014694 -0.000016791 0.000014356 3 6 0.000006927 0.000003269 0.000004830 4 6 0.000001255 0.000006368 -0.000007446 5 6 -0.000005166 0.000000308 0.000006682 6 6 0.000000441 -0.000002470 -0.000010552 7 6 0.000009185 -0.000000170 0.000010421 8 6 -0.000009847 -0.000001853 -0.000010508 9 1 -0.000004978 -0.000000602 -0.000002300 10 1 -0.000001859 0.000002416 -0.000000630 11 1 -0.000000085 -0.000000690 0.000001770 12 1 0.000000531 0.000000457 -0.000002389 13 1 -0.000002801 -0.000002318 0.000002079 14 8 0.000034177 0.000005317 0.000005329 15 1 -0.000033844 -0.000004477 -0.000003111 16 6 0.000011515 -0.000002686 -0.000010802 17 8 0.000003843 0.000007850 0.000005751 18 6 -0.000001531 0.000002071 0.000006334 19 6 0.000002413 0.000000991 0.000000519 20 6 0.000000999 -0.000001073 -0.000002135 21 6 0.000001034 0.000002598 0.000003511 22 6 -0.000002943 0.000000452 -0.000003233 23 6 0.000000148 -0.000007815 -0.000001281 24 1 -0.000000386 0.000001007 0.000000441 25 1 0.000000945 -0.000000787 0.000001693 26 1 -0.000000659 -0.000000616 -0.000000552 27 1 -0.000000609 0.000003015 0.000000972 28 1 -0.000001844 0.000002461 -0.000003955 29 1 0.000005295 -0.000011677 0.000006336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034177 RMS 0.000007665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041236 RMS 0.000007224 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.61D-08 DEPred=-9.51D-08 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.08D-02 DXMaxT set to 1.43D-01 ITU= 0 1 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00562 0.01645 0.01727 0.01768 Eigenvalues --- 0.01980 0.02064 0.02099 0.02138 0.02154 Eigenvalues --- 0.02158 0.02167 0.02174 0.02181 0.02192 Eigenvalues --- 0.02193 0.02201 0.02210 0.02213 0.02218 Eigenvalues --- 0.02222 0.02282 0.02388 0.02586 0.04544 Eigenvalues --- 0.12413 0.15897 0.15985 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16025 0.16127 0.20419 0.22000 0.22001 Eigenvalues --- 0.22001 0.22138 0.23210 0.23511 0.23611 Eigenvalues --- 0.24877 0.25016 0.25699 0.28294 0.32955 Eigenvalues --- 0.34411 0.35173 0.35406 0.35436 0.35466 Eigenvalues --- 0.35483 0.35550 0.35561 0.35608 0.35725 Eigenvalues --- 0.35745 0.35781 0.36508 0.40281 0.41942 Eigenvalues --- 0.42064 0.42426 0.42533 0.45692 0.45964 Eigenvalues --- 0.46107 0.46192 0.46843 0.46994 0.47363 Eigenvalues --- 0.47584 0.47671 0.49056 0.63759 0.79422 Eigenvalues --- 1.04807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.04303464D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42559 -0.48987 0.15381 -0.07055 -0.01898 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 SLEqS3 Cycle: 871 Max:0.570550E-08 RMS:0.224142E-08 Conv:0.213250E-08 SLEqS3 Cycle: 871 Max:0.570550E-08 RMS:0.224142E-08 Conv:0.213250E-08 Iteration 1 RMS(Cart)= 0.00155077 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60140 0.00001 -0.00002 0.00004 0.00002 2.60142 R2 2.71326 -0.00001 0.00000 -0.00004 -0.00003 2.71323 R3 2.03347 -0.00000 0.00004 -0.00005 -0.00001 2.03346 R4 2.78905 -0.00001 -0.00003 0.00001 -0.00003 2.78902 R5 2.50082 0.00000 0.00004 -0.00002 0.00003 2.50085 R6 2.64613 -0.00001 0.00006 -0.00004 0.00002 2.64615 R7 2.64625 -0.00001 0.00002 -0.00001 0.00000 2.64625 R8 2.62364 -0.00000 -0.00002 0.00000 -0.00002 2.62363 R9 2.04323 0.00000 0.00000 0.00000 0.00001 2.04323 R10 2.62872 0.00001 0.00002 -0.00001 0.00002 2.62874 R11 2.04726 -0.00000 0.00002 -0.00002 0.00000 2.04727 R12 2.63125 -0.00000 0.00002 -0.00002 -0.00000 2.63125 R13 2.04747 0.00000 -0.00000 0.00000 0.00000 2.04747 R14 2.62146 0.00001 -0.00000 0.00001 0.00001 2.62147 R15 2.04717 -0.00000 0.00002 -0.00002 -0.00000 2.04717 R16 2.04479 0.00000 0.00003 -0.00003 -0.00000 2.04479 R17 1.92108 0.00003 0.00002 0.00007 0.00009 1.92117 R18 2.37138 -0.00000 0.00007 -0.00004 0.00004 2.37142 R19 2.82263 -0.00000 -0.00003 0.00004 0.00000 2.82263 R20 2.64343 0.00000 0.00003 0.00001 0.00003 2.64346 R21 2.64447 0.00000 0.00002 -0.00001 0.00002 2.64449 R22 2.62559 0.00000 -0.00001 0.00000 -0.00001 2.62558 R23 2.04456 -0.00000 0.00002 -0.00004 -0.00002 2.04454 R24 2.62886 -0.00000 0.00003 -0.00002 0.00001 2.62887 R25 2.04734 -0.00000 0.00001 -0.00001 -0.00000 2.04734 R26 2.63171 -0.00000 0.00000 -0.00001 -0.00000 2.63171 R27 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R28 2.62142 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R29 2.04749 -0.00000 0.00002 -0.00002 -0.00000 2.04749 R30 2.04447 0.00000 0.00000 -0.00000 -0.00000 2.04447 A1 2.10281 0.00000 0.00002 -0.00001 0.00001 2.10283 A2 2.08102 -0.00001 -0.00003 -0.00003 -0.00006 2.08096 A3 2.09814 0.00001 0.00002 0.00005 0.00006 2.09821 A4 2.17222 -0.00003 0.00012 -0.00012 -0.00001 2.17221 A5 2.10799 0.00004 -0.00015 0.00020 0.00005 2.10803 A6 2.00286 -0.00001 0.00004 -0.00008 -0.00004 2.00282 A7 2.08229 0.00000 0.00000 -0.00001 -0.00001 2.08228 A8 2.12783 -0.00001 0.00002 -0.00001 0.00001 2.12784 A9 2.07307 0.00001 -0.00003 0.00003 -0.00000 2.07307 A10 2.10337 -0.00000 0.00001 -0.00001 0.00001 2.10337 A11 2.07771 0.00000 -0.00002 0.00001 -0.00001 2.07770 A12 2.10210 0.00000 0.00001 -0.00001 0.00000 2.10211 A13 2.09828 -0.00000 0.00000 -0.00001 -0.00001 2.09828 A14 2.08909 0.00000 0.00000 0.00001 0.00001 2.08910 A15 2.09581 0.00000 -0.00001 0.00001 0.00000 2.09581 A16 2.08955 0.00000 -0.00001 0.00002 0.00001 2.08956 A17 2.09772 -0.00000 0.00000 -0.00002 -0.00002 2.09770 A18 2.09590 -0.00000 0.00001 -0.00000 0.00001 2.09591 A19 2.09761 -0.00000 0.00001 -0.00001 -0.00001 2.09761 A20 2.09603 0.00000 0.00001 0.00001 0.00001 2.09604 A21 2.08952 0.00000 -0.00002 0.00001 -0.00001 2.08951 A22 2.10442 -0.00000 0.00001 -0.00001 -0.00000 2.10442 A23 2.09809 -0.00000 0.00002 -0.00001 0.00001 2.09810 A24 2.08046 0.00001 -0.00003 0.00002 -0.00001 2.08045 A25 1.83805 0.00004 -0.00041 0.00053 0.00012 1.83817 A26 2.10862 -0.00002 0.00002 -0.00014 -0.00012 2.10850 A27 2.10814 0.00002 0.00004 0.00012 0.00016 2.10830 A28 2.06633 0.00000 -0.00005 0.00002 -0.00004 2.06630 A29 2.14669 0.00001 0.00001 0.00008 0.00009 2.14678 A30 2.06235 -0.00001 0.00001 -0.00006 -0.00005 2.06231 A31 2.07407 -0.00000 -0.00002 -0.00002 -0.00004 2.07403 A32 2.10391 -0.00000 0.00001 0.00001 0.00002 2.10393 A33 2.10288 0.00000 0.00003 0.00003 0.00006 2.10294 A34 2.07620 -0.00000 -0.00004 -0.00003 -0.00007 2.07613 A35 2.09615 0.00000 0.00001 -0.00000 0.00000 2.09616 A36 2.09081 -0.00000 -0.00001 0.00000 -0.00001 2.09080 A37 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A38 2.09114 0.00000 -0.00001 0.00000 -0.00000 2.09114 A39 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A40 2.09681 -0.00000 0.00001 -0.00001 0.00000 2.09682 A41 2.09619 -0.00000 0.00000 -0.00001 -0.00000 2.09618 A42 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A43 2.09195 -0.00000 -0.00001 0.00000 -0.00001 2.09194 A44 2.10484 0.00000 0.00001 0.00002 0.00003 2.10487 A45 2.06650 -0.00000 -0.00001 -0.00001 -0.00002 2.06648 A46 2.11184 -0.00000 0.00000 -0.00001 -0.00001 2.11184 D1 -3.12717 0.00000 -0.00040 0.00039 -0.00000 -3.12717 D2 -0.00307 -0.00000 -0.00025 -0.00003 -0.00029 -0.00336 D3 -0.03833 0.00001 -0.00020 0.00053 0.00033 -0.03799 D4 3.08577 0.00000 -0.00005 0.00010 0.00005 3.08582 D5 0.01434 -0.00000 0.00026 -0.00021 0.00005 0.01438 D6 3.14144 -0.00000 0.00057 -0.00042 0.00015 3.14159 D7 -3.07398 -0.00000 0.00006 -0.00035 -0.00029 -3.07427 D8 0.05312 -0.00001 0.00037 -0.00055 -0.00018 0.05293 D9 2.86747 -0.00000 0.00113 -0.00053 0.00060 2.86807 D10 -0.27718 -0.00000 0.00113 -0.00048 0.00065 -0.27653 D11 -0.25757 -0.00000 0.00100 -0.00013 0.00086 -0.25670 D12 2.88097 0.00000 0.00100 -0.00008 0.00092 2.88189 D13 -0.01154 0.00000 0.00010 0.00025 0.00035 -0.01119 D14 3.11417 -0.00000 0.00023 -0.00014 0.00009 3.11426 D15 -3.13174 0.00000 -0.00010 0.00005 -0.00006 -3.13179 D16 0.00497 0.00000 -0.00007 0.00011 0.00003 0.00501 D17 0.01281 -0.00000 -0.00010 -0.00001 -0.00011 0.01270 D18 -3.13366 0.00000 -0.00007 0.00005 -0.00002 -3.13368 D19 3.13581 -0.00000 0.00006 -0.00005 0.00001 3.13582 D20 -0.02853 -0.00000 0.00015 -0.00012 0.00003 -0.02850 D21 -0.00883 0.00000 0.00006 0.00001 0.00007 -0.00876 D22 3.11002 0.00000 0.00015 -0.00007 0.00009 3.11011 D23 -0.00759 0.00000 0.00006 0.00001 0.00008 -0.00751 D24 3.13508 0.00000 0.00008 -0.00003 0.00006 3.13514 D25 3.13896 -0.00000 0.00003 -0.00005 -0.00002 3.13894 D26 -0.00156 -0.00000 0.00005 -0.00009 -0.00003 -0.00159 D27 -0.00183 0.00000 0.00001 -0.00001 0.00000 -0.00183 D28 -3.13798 -0.00000 -0.00004 0.00002 -0.00002 -3.13800 D29 3.13868 0.00000 -0.00001 0.00003 0.00002 3.13870 D30 0.00253 0.00000 -0.00006 0.00006 -0.00000 0.00253 D31 0.00581 -0.00000 -0.00005 0.00001 -0.00004 0.00577 D32 -3.12858 -0.00000 -0.00002 -0.00005 -0.00007 -3.12865 D33 -3.14122 -0.00000 0.00000 -0.00003 -0.00002 -3.14124 D34 0.00758 -0.00000 0.00004 -0.00008 -0.00005 0.00753 D35 -0.00041 0.00000 0.00001 -0.00001 0.00001 -0.00040 D36 -3.11948 0.00000 -0.00008 0.00007 -0.00001 -3.11949 D37 3.13401 0.00000 -0.00002 0.00005 0.00003 3.13404 D38 0.01494 0.00000 -0.00011 0.00012 0.00001 0.01495 D39 0.24064 -0.00001 -0.00217 -0.00035 -0.00251 0.23813 D40 -2.91372 -0.00001 -0.00207 -0.00034 -0.00241 -2.91613 D41 -2.91510 -0.00001 -0.00186 -0.00055 -0.00241 -2.91751 D42 0.21373 -0.00001 -0.00177 -0.00054 -0.00230 0.21142 D43 3.13135 0.00000 0.00004 0.00011 0.00015 3.13150 D44 0.01069 -0.00000 -0.00011 0.00006 -0.00005 0.01064 D45 0.00261 0.00000 -0.00006 0.00010 0.00004 0.00265 D46 -3.11806 -0.00000 -0.00020 0.00005 -0.00016 -3.11821 D47 -3.13942 -0.00000 0.00005 -0.00008 -0.00003 -3.13945 D48 0.00246 -0.00000 0.00004 -0.00005 -0.00002 0.00244 D49 -0.01004 -0.00000 0.00014 -0.00007 0.00007 -0.00998 D50 3.13183 0.00000 0.00013 -0.00004 0.00009 3.13192 D51 0.00584 -0.00000 -0.00005 -0.00005 -0.00011 0.00573 D52 -3.13278 -0.00000 -0.00004 -0.00010 -0.00015 -3.13293 D53 3.12681 0.00000 0.00009 -0.00000 0.00009 3.12690 D54 -0.01180 0.00000 0.00010 -0.00005 0.00005 -0.01175 D55 -0.00693 0.00000 0.00008 -0.00002 0.00006 -0.00686 D56 3.13771 0.00000 0.00005 0.00002 0.00007 3.13777 D57 3.13168 0.00000 0.00007 0.00003 0.00010 3.13178 D58 -0.00687 0.00000 0.00004 0.00007 0.00011 -0.00677 D59 -0.00047 0.00000 0.00000 0.00005 0.00005 -0.00043 D60 -3.14014 0.00000 -0.00003 0.00003 0.00000 -3.14014 D61 3.13808 0.00000 0.00004 0.00001 0.00005 3.13812 D62 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D63 0.00904 -0.00000 -0.00012 0.00000 -0.00012 0.00892 D64 -3.13284 -0.00000 -0.00010 -0.00003 -0.00013 -3.13297 D65 -3.13447 -0.00000 -0.00008 0.00001 -0.00007 -3.13454 D66 0.00683 -0.00000 -0.00007 -0.00002 -0.00009 0.00675 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007689 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-4.173805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008265 -0.070918 0.005981 2 6 0 -0.005397 -0.124289 1.381556 3 6 0 1.208357 -0.047505 2.217707 4 6 0 1.081925 0.219168 3.586534 5 6 0 2.207605 0.308416 4.394265 6 6 0 3.475177 0.124406 3.851608 7 6 0 3.611348 -0.152215 2.493778 8 6 0 2.488717 -0.237363 1.683320 9 1 0 2.611469 -0.473519 0.634509 10 1 0 4.594807 -0.308467 2.067207 11 1 0 4.353088 0.190876 4.483094 12 1 0 2.094776 0.521251 5.450510 13 1 0 0.094855 0.359144 4.005059 14 8 0 -1.137998 -0.232397 2.057500 15 1 0 -1.870873 -0.246867 1.353059 16 6 0 -1.243590 -0.135896 -0.722861 17 8 0 -2.340955 -0.226731 -0.120936 18 6 0 -1.254861 -0.078600 -2.215392 19 6 0 -0.102982 -0.238975 -2.992732 20 6 0 -0.174106 -0.188023 -4.379371 21 6 0 -1.395821 0.030628 -5.007752 22 6 0 -2.548886 0.190148 -4.243263 23 6 0 -2.479682 0.130710 -2.859074 24 1 0 -3.367475 0.244766 -2.251381 25 1 0 -3.502544 0.359279 -4.728929 26 1 0 -1.449720 0.073740 -6.089182 27 1 0 0.724388 -0.321826 -4.969770 28 1 0 0.854381 -0.423748 -2.523825 29 1 0 0.922024 0.069125 -0.516381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376613 0.000000 3 C 2.524371 1.475887 0.000000 4 C 3.754067 2.482369 1.400280 0.000000 5 C 4.930620 3.763114 2.421277 1.388363 0.000000 6 C 5.192434 4.275208 2.799582 2.409751 1.391069 7 C 4.392874 3.784001 2.421063 2.780291 2.407181 8 C 3.012655 2.514847 1.400335 2.410333 2.779590 9 H 2.723993 2.743726 2.157945 3.396140 3.861385 10 H 5.049095 4.654667 3.399823 3.863560 3.390350 11 H 6.255755 5.358662 3.883057 3.391921 2.150535 12 H 5.866544 4.624266 3.400035 2.142786 1.083366 13 H 4.023458 2.669555 2.144732 1.081232 2.148899 14 O 2.347574 1.323394 2.359074 2.733114 4.116553 15 H 2.305404 1.869715 3.204530 3.731569 5.117739 16 C 1.435779 2.441685 3.829725 4.909681 6.188145 17 O 2.341331 2.778994 4.254291 5.065596 6.431394 18 C 2.547265 3.808055 5.071565 6.261914 7.471681 19 C 3.004912 4.376880 5.376333 6.700794 7.759264 20 C 4.390049 5.763750 6.741839 8.074593 9.104707 21 C 5.203186 6.540684 7.680828 8.946313 10.072724 22 C 4.957720 6.181165 7.477800 8.630721 9.861292 23 C 3.789076 4.916305 6.277508 7.364694 8.637891 24 H 4.059512 4.963668 6.402844 7.340236 8.674687 25 H 5.900375 7.057046 8.403203 9.496520 10.762948 26 H 6.264960 7.611650 8.722642 10.002492 11.105573 27 H 5.035657 6.396168 7.208975 8.580842 9.501700 28 H 2.696028 4.010100 4.769590 6.148300 7.087118 29 H 1.076063 2.121247 2.751514 4.108770 5.081774 6 7 8 9 10 6 C 0.000000 7 C 1.392395 0.000000 8 C 2.409451 1.387224 0.000000 9 H 3.384263 2.135387 1.082055 0.000000 10 H 2.150590 1.083315 2.141971 2.452243 0.000000 11 H 1.083476 2.150643 3.390870 4.276244 2.478766 12 H 2.149297 3.390546 3.862952 4.944735 4.287811 13 H 3.391935 3.861499 3.387752 4.288039 4.944749 14 O 4.962612 4.770016 3.645970 4.017654 5.733318 15 H 5.912769 5.600441 4.372092 4.545225 6.505292 16 C 6.577255 5.823869 4.441860 4.100966 6.473109 17 O 7.052078 6.501707 5.155695 5.015786 7.273201 18 C 7.695645 6.772126 5.407360 4.819377 7.253421 19 C 7.731770 6.626128 5.346249 4.536533 6.904857 20 C 9.009101 7.846727 6.621880 5.742816 8.019689 21 C 10.110573 9.020983 7.741570 6.938851 9.276727 22 C 10.090619 9.135284 7.790032 7.131786 9.544789 23 C 8.971825 8.113798 6.741945 6.204034 8.631890 24 H 9.169670 8.448556 7.071726 6.677729 9.074922 25 H 11.062069 10.150694 8.795916 8.175645 10.592472 26 H 11.093984 9.966577 8.718937 7.874056 10.159187 27 H 9.251091 8.004240 6.883575 5.915406 8.031151 28 H 6.914853 5.731574 4.517285 3.614541 5.922977 29 H 5.059741 4.042588 2.717931 2.115002 4.506312 11 12 13 14 15 11 H 0.000000 12 H 2.478914 0.000000 13 H 4.288283 2.472911 0.000000 14 O 6.017864 4.746718 2.379671 0.000000 15 H 6.980431 5.753736 3.356254 1.016637 0.000000 16 C 7.650591 7.048903 4.938596 2.784038 2.171461 17 O 8.135214 7.160740 4.827034 2.488518 1.547270 18 C 8.740218 8.387248 6.380232 4.277256 3.625138 19 C 8.713742 8.757649 7.026092 5.155206 4.691631 20 C 9.959033 10.113232 8.406569 6.508792 5.978565 21 C 11.097378 11.036314 9.141160 7.074846 6.384560 22 C 11.125940 10.753718 8.663299 6.470608 5.654158 23 C 10.029845 9.493544 7.334627 5.109272 4.272620 24 H 10.245153 9.446257 7.151494 4.874906 3.933639 25 H 12.107877 11.617969 9.445837 7.210879 6.326163 26 H 12.060651 12.080075 10.215717 8.158389 7.461040 27 H 10.138391 10.543765 9.022616 7.270420 6.835142 28 H 7.855929 8.125369 6.619375 4.999473 4.742207 29 H 6.064798 6.097832 4.605621 3.310509 3.375638 16 17 18 19 20 16 C 0.000000 17 O 1.254901 0.000000 18 C 1.493673 2.363956 0.000000 19 C 2.542425 3.640864 1.398858 0.000000 20 C 3.810063 4.778180 2.421324 1.389397 0.000000 21 C 4.290827 4.984023 2.798049 2.409237 1.391136 22 C 3.768731 4.148566 2.420535 2.780363 2.408551 23 C 2.482420 2.764852 1.399402 2.408991 2.780032 24 H 2.644271 2.411400 2.137522 3.382384 3.861768 25 H 4.625652 4.788141 3.400248 3.863847 3.391199 26 H 5.374368 6.041899 3.881678 3.391090 2.149224 27 H 4.684415 5.737296 3.400468 2.144781 1.083404 28 H 2.779894 4.002857 2.159435 1.081924 2.134574 29 H 2.185074 3.300143 2.765373 2.697754 4.023720 21 22 23 24 25 21 C 0.000000 22 C 1.392641 0.000000 23 C 2.408649 1.387192 0.000000 24 H 3.395711 2.154220 1.081885 0.000000 25 H 2.150358 1.083486 2.143560 2.483868 0.000000 26 H 1.083630 2.151542 3.390821 4.293687 2.479094 27 H 2.149640 3.391791 3.863405 4.945099 4.288224 28 H 3.382272 3.862067 3.396439 4.283131 4.945545 29 H 5.054335 5.094262 4.130812 4.630429 6.116089 26 27 28 29 26 H 0.000000 27 H 2.477155 0.000000 28 H 4.274125 2.451517 0.000000 29 H 6.056509 4.474883 2.068171 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003663 -0.082430 -0.028315 2 6 0 1.209140 -0.742527 -0.106803 3 6 0 2.528032 -0.085038 -0.026330 4 6 0 3.667877 -0.862307 0.213231 5 6 0 4.919462 -0.268499 0.305305 6 6 0 5.054757 1.107365 0.151141 7 6 0 3.929159 1.888080 -0.098415 8 6 0 2.676693 1.298165 -0.186292 9 1 0 1.815555 1.917095 -0.401259 10 1 0 4.029159 2.958539 -0.231405 11 1 0 6.032183 1.569800 0.219788 12 1 0 5.791703 -0.881802 0.496978 13 1 0 3.558951 -1.931678 0.330041 14 8 0 1.253258 -2.057946 -0.244997 15 1 0 0.282417 -2.359358 -0.258051 16 6 0 -1.231577 -0.810856 -0.099289 17 8 0 -1.235116 -2.060095 -0.218307 18 6 0 -2.543493 -0.101766 -0.014868 19 6 0 -2.669365 1.285520 -0.142922 20 6 0 -3.917508 1.891247 -0.067719 21 6 0 -5.055805 1.119860 0.143229 22 6 0 -4.941767 -0.262243 0.270644 23 6 0 -3.696768 -0.868279 0.186973 24 1 0 -3.592332 -1.941428 0.275964 25 1 0 -5.826083 -0.866682 0.433675 26 1 0 -6.028436 1.593561 0.205278 27 1 0 -4.001801 2.965866 -0.176600 28 1 0 -1.798066 1.901642 -0.321224 29 1 0 -0.003383 0.981018 0.135823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346153 0.2008324 0.1754658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8263793201 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.08D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000010 0.000001 0.000001 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(RB3LYP) = -729.495859268 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0041 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 0.000009278 0.000004016 -0.000009146 2 6 -0.000044129 0.000022820 0.000013265 3 6 0.000015478 0.000001833 0.000010482 4 6 -0.000004458 -0.000001773 -0.000011925 5 6 0.000005372 0.000001572 0.000002838 6 6 -0.000001786 -0.000000294 -0.000004923 7 6 0.000003354 0.000000715 0.000006970 8 6 -0.000006980 -0.000005405 -0.000002909 9 1 -0.000003153 -0.000000976 -0.000000255 10 1 -0.000001132 0.000001643 0.000000756 11 1 0.000000412 -0.000000908 0.000000619 12 1 0.000000787 0.000000358 -0.000002783 13 1 0.000000895 -0.000001061 0.000000528 14 8 0.000020544 -0.000016195 -0.000011831 15 1 0.000013472 0.000002971 -0.000004201 16 6 -0.000011713 -0.000001620 0.000015472 17 8 0.000000127 0.000002042 -0.000007340 18 6 0.000004240 0.000000626 -0.000005200 19 6 -0.000004556 0.000003165 0.000005563 20 6 -0.000002567 0.000000255 -0.000003726 21 6 0.000002674 -0.000000392 0.000002023 22 6 -0.000000305 0.000001400 -0.000001577 23 6 0.000000218 -0.000003746 0.000000562 24 1 0.000001054 0.000000288 0.000000653 25 1 0.000001272 -0.000001148 0.000001056 26 1 -0.000000243 0.000000316 -0.000000318 27 1 -0.000000839 0.000001594 0.000000777 28 1 -0.000000016 0.000001706 -0.000002357 29 1 0.000002701 -0.000013804 0.000006928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044129 RMS 0.000007937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036187 RMS 0.000005113 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.77D-08 DEPred=-4.17D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.14D-03 DXMaxT set to 1.43D-01 ITU= 0 0 1 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00210 0.01514 0.01741 0.01768 Eigenvalues --- 0.01953 0.02058 0.02099 0.02137 0.02152 Eigenvalues --- 0.02157 0.02168 0.02173 0.02181 0.02192 Eigenvalues --- 0.02193 0.02201 0.02206 0.02216 0.02218 Eigenvalues --- 0.02221 0.02384 0.02392 0.03256 0.04573 Eigenvalues --- 0.12415 0.15688 0.15978 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16046 0.16090 0.20397 0.21998 0.21999 Eigenvalues --- 0.22000 0.22133 0.23246 0.23433 0.23662 Eigenvalues --- 0.24953 0.25260 0.25375 0.29295 0.33036 Eigenvalues --- 0.34482 0.35399 0.35419 0.35435 0.35458 Eigenvalues --- 0.35483 0.35549 0.35560 0.35608 0.35723 Eigenvalues --- 0.35754 0.35937 0.36656 0.40327 0.41896 Eigenvalues --- 0.42137 0.42425 0.42584 0.45792 0.45983 Eigenvalues --- 0.46170 0.46847 0.46986 0.47475 0.47483 Eigenvalues --- 0.47643 0.48048 0.48469 0.70034 0.79429 Eigenvalues --- 1.05411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.17961990D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.43738 -0.56262 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00305503 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60142 -0.00000 0.00002 0.00001 0.00002 2.60144 R2 2.71323 0.00001 -0.00006 0.00004 -0.00002 2.71321 R3 2.03346 -0.00000 0.00003 -0.00004 -0.00001 2.03345 R4 2.78902 0.00001 -0.00009 0.00007 -0.00002 2.78900 R5 2.50085 -0.00004 0.00006 -0.00009 -0.00003 2.50083 R6 2.64615 -0.00001 0.00007 -0.00006 0.00001 2.64615 R7 2.64625 -0.00001 0.00001 -0.00002 -0.00001 2.64624 R8 2.62363 0.00000 -0.00005 0.00003 -0.00002 2.62361 R9 2.04323 -0.00000 0.00002 -0.00001 0.00001 2.04324 R10 2.62874 -0.00000 0.00006 -0.00003 0.00003 2.62877 R11 2.04727 -0.00000 0.00001 -0.00001 -0.00000 2.04726 R12 2.63125 -0.00001 -0.00000 -0.00002 -0.00003 2.63122 R13 2.04747 0.00000 0.00001 -0.00000 0.00001 2.04748 R14 2.62147 0.00000 0.00003 -0.00000 0.00003 2.62151 R15 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 R16 2.04479 0.00000 0.00002 -0.00001 0.00001 2.04480 R17 1.92117 -0.00001 0.00016 -0.00005 0.00011 1.92127 R18 2.37142 -0.00000 0.00009 -0.00003 0.00007 2.37149 R19 2.82263 0.00000 -0.00005 0.00006 0.00001 2.82264 R20 2.64346 -0.00000 0.00007 -0.00003 0.00004 2.64350 R21 2.64449 -0.00000 0.00005 -0.00003 0.00002 2.64451 R22 2.62558 0.00000 -0.00002 0.00001 -0.00001 2.62557 R23 2.04454 -0.00000 -0.00002 -0.00001 -0.00003 2.04451 R24 2.62887 -0.00000 0.00003 -0.00003 -0.00000 2.62887 R25 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R26 2.63171 -0.00000 -0.00000 -0.00001 -0.00001 2.63170 R27 2.04776 0.00000 0.00001 -0.00000 0.00000 2.04777 R28 2.62141 0.00000 -0.00001 0.00000 -0.00000 2.62141 R29 2.04749 -0.00000 0.00000 -0.00001 -0.00000 2.04749 R30 2.04447 -0.00000 -0.00001 -0.00000 -0.00001 2.04446 A1 2.10283 -0.00000 0.00003 -0.00002 0.00001 2.10284 A2 2.08096 -0.00001 -0.00016 -0.00002 -0.00018 2.08078 A3 2.09821 0.00001 0.00014 0.00004 0.00018 2.09839 A4 2.17221 -0.00001 -0.00004 -0.00002 -0.00006 2.17215 A5 2.10803 -0.00000 0.00008 -0.00003 0.00005 2.10809 A6 2.00282 0.00001 -0.00005 0.00007 0.00001 2.00283 A7 2.08228 0.00001 0.00002 -0.00001 0.00001 2.08229 A8 2.12784 -0.00001 -0.00005 0.00002 -0.00003 2.12781 A9 2.07307 0.00000 0.00003 -0.00001 0.00002 2.07309 A10 2.10337 -0.00000 -0.00000 -0.00001 -0.00001 2.10336 A11 2.07770 0.00000 -0.00002 0.00000 -0.00002 2.07768 A12 2.10211 0.00000 0.00003 0.00000 0.00003 2.10214 A13 2.09828 0.00000 -0.00003 0.00002 -0.00000 2.09827 A14 2.08910 0.00000 0.00003 -0.00001 0.00002 2.08912 A15 2.09581 -0.00000 -0.00000 -0.00002 -0.00002 2.09579 A16 2.08956 -0.00000 0.00005 -0.00003 0.00002 2.08958 A17 2.09770 -0.00000 -0.00006 0.00003 -0.00003 2.09767 A18 2.09591 0.00000 0.00001 0.00000 0.00001 2.09592 A19 2.09761 -0.00000 -0.00002 0.00001 -0.00001 2.09759 A20 2.09604 -0.00000 0.00004 -0.00003 0.00001 2.09606 A21 2.08951 0.00000 -0.00002 0.00002 0.00000 2.08952 A22 2.10442 -0.00000 -0.00002 0.00001 -0.00001 2.10441 A23 2.09810 -0.00000 -0.00002 -0.00001 -0.00003 2.09806 A24 2.08045 0.00000 0.00004 -0.00000 0.00004 2.08049 A25 1.83817 -0.00002 0.00004 -0.00017 -0.00013 1.83804 A26 2.10850 0.00001 -0.00020 0.00007 -0.00013 2.10837 A27 2.10830 -0.00001 0.00024 -0.00002 0.00022 2.10852 A28 2.06630 -0.00001 -0.00003 -0.00005 -0.00009 2.06621 A29 2.14678 0.00000 0.00009 0.00007 0.00015 2.14693 A30 2.06231 -0.00000 -0.00002 -0.00005 -0.00007 2.06224 A31 2.07403 -0.00000 -0.00006 -0.00001 -0.00008 2.07395 A32 2.10393 0.00000 0.00003 0.00001 0.00004 2.10397 A33 2.10294 0.00000 0.00007 0.00002 0.00009 2.10303 A34 2.07613 -0.00000 -0.00010 -0.00003 -0.00012 2.07601 A35 2.09616 0.00000 0.00000 0.00001 0.00001 2.09617 A36 2.09080 -0.00000 -0.00001 0.00000 -0.00001 2.09079 A37 2.09622 -0.00000 0.00001 -0.00001 -0.00000 2.09622 A38 2.09114 -0.00000 0.00001 -0.00002 -0.00002 2.09112 A39 2.09523 0.00000 -0.00001 0.00001 0.00000 2.09523 A40 2.09682 0.00000 -0.00000 0.00001 0.00001 2.09683 A41 2.09618 -0.00000 -0.00001 0.00001 -0.00000 2.09618 A42 2.09506 0.00000 0.00003 -0.00002 0.00001 2.09507 A43 2.09194 -0.00000 -0.00001 0.00000 -0.00001 2.09193 A44 2.10487 0.00000 0.00005 0.00000 0.00005 2.10492 A45 2.06648 -0.00000 -0.00003 -0.00002 -0.00005 2.06643 A46 2.11184 0.00000 -0.00002 0.00002 -0.00000 2.11184 D1 -3.12717 -0.00000 -0.00003 -0.00025 -0.00027 -3.12744 D2 -0.00336 0.00001 -0.00069 0.00055 -0.00014 -0.00350 D3 -0.03799 0.00000 0.00026 -0.00012 0.00014 -0.03785 D4 3.08582 0.00001 -0.00040 0.00068 0.00028 3.08609 D5 0.01438 -0.00000 0.00033 -0.00034 -0.00002 0.01437 D6 3.14159 -0.00000 0.00049 -0.00039 0.00010 -3.14149 D7 -3.07427 -0.00001 0.00005 -0.00048 -0.00042 -3.07470 D8 0.05293 -0.00001 0.00022 -0.00052 -0.00030 0.05263 D9 2.86807 -0.00000 -0.00151 0.00020 -0.00131 2.86676 D10 -0.27653 -0.00000 -0.00140 0.00009 -0.00131 -0.27783 D11 -0.25670 -0.00001 -0.00088 -0.00055 -0.00144 -0.25814 D12 2.88189 -0.00001 -0.00077 -0.00066 -0.00144 2.88045 D13 -0.01119 -0.00001 0.00059 -0.00053 0.00006 -0.01113 D14 3.11426 0.00000 -0.00001 0.00019 0.00018 3.11444 D15 -3.13179 0.00000 -0.00002 0.00012 0.00010 -3.13169 D16 0.00501 0.00000 0.00013 -0.00007 0.00006 0.00507 D17 0.01270 0.00000 -0.00013 0.00023 0.00010 0.01280 D18 -3.13368 0.00000 0.00002 0.00004 0.00006 -3.13362 D19 3.13582 -0.00000 -0.00002 -0.00005 -0.00007 3.13575 D20 -0.02850 -0.00000 -0.00028 0.00008 -0.00020 -0.02871 D21 -0.00876 -0.00000 0.00009 -0.00016 -0.00007 -0.00883 D22 3.11011 -0.00000 -0.00017 -0.00004 -0.00020 3.10990 D23 -0.00751 -0.00000 0.00010 -0.00015 -0.00005 -0.00756 D24 3.13514 -0.00000 0.00006 -0.00012 -0.00006 3.13508 D25 3.13894 -0.00000 -0.00005 0.00004 -0.00001 3.13893 D26 -0.00159 -0.00000 -0.00009 0.00006 -0.00002 -0.00162 D27 -0.00183 0.00000 -0.00003 0.00001 -0.00003 -0.00186 D28 -3.13800 0.00000 0.00001 0.00004 0.00004 -3.13796 D29 3.13870 0.00000 0.00000 -0.00002 -0.00002 3.13869 D30 0.00253 0.00000 0.00004 0.00001 0.00005 0.00259 D31 0.00577 0.00000 0.00000 0.00006 0.00006 0.00583 D32 -3.12865 -0.00000 -0.00000 0.00003 0.00002 -3.12862 D33 -3.14124 -0.00000 -0.00004 0.00003 -0.00001 -3.14125 D34 0.00753 -0.00000 -0.00004 -0.00000 -0.00005 0.00748 D35 -0.00040 0.00000 -0.00003 0.00002 -0.00001 -0.00041 D36 -3.11949 -0.00000 0.00023 -0.00010 0.00013 -3.11937 D37 3.13404 0.00000 -0.00003 0.00005 0.00003 3.13407 D38 0.01495 0.00000 0.00023 -0.00007 0.00016 0.01511 D39 0.23813 -0.00001 -0.00371 -0.00016 -0.00387 0.23426 D40 -2.91613 -0.00001 -0.00348 -0.00019 -0.00367 -2.91979 D41 -2.91751 -0.00001 -0.00355 -0.00020 -0.00375 -2.92126 D42 0.21142 -0.00001 -0.00332 -0.00023 -0.00355 0.20787 D43 3.13150 0.00000 0.00024 -0.00002 0.00023 3.13173 D44 0.01064 -0.00000 0.00005 -0.00006 -0.00001 0.01063 D45 0.00265 0.00000 0.00001 0.00001 0.00002 0.00267 D46 -3.11821 -0.00000 -0.00019 -0.00003 -0.00022 -3.11843 D47 -3.13945 -0.00000 -0.00005 -0.00000 -0.00006 -3.13951 D48 0.00244 -0.00000 -0.00005 0.00001 -0.00004 0.00240 D49 -0.00998 0.00000 0.00017 -0.00003 0.00014 -0.00984 D50 3.13192 0.00000 0.00017 -0.00002 0.00016 3.13207 D51 0.00573 -0.00000 -0.00014 -0.00001 -0.00015 0.00558 D52 -3.13293 -0.00000 -0.00021 0.00001 -0.00021 -3.13314 D53 3.12690 0.00000 0.00006 0.00004 0.00009 3.12700 D54 -0.01175 0.00000 -0.00002 0.00005 0.00003 -0.01172 D55 -0.00686 0.00000 0.00009 0.00002 0.00011 -0.00676 D56 3.13777 0.00000 0.00010 -0.00002 0.00009 3.13786 D57 3.13178 0.00000 0.00016 0.00000 0.00017 3.13195 D58 -0.00677 0.00000 0.00017 -0.00003 0.00015 -0.00662 D59 -0.00043 0.00000 0.00009 -0.00003 0.00006 -0.00037 D60 -3.14014 0.00000 -0.00001 0.00002 0.00001 -3.14013 D61 3.13812 0.00000 0.00008 -0.00000 0.00008 3.13820 D62 -0.00160 0.00000 -0.00002 0.00005 0.00003 -0.00157 D63 0.00892 -0.00000 -0.00022 0.00004 -0.00018 0.00874 D64 -3.13297 -0.00000 -0.00023 0.00003 -0.00020 -3.13317 D65 -3.13454 -0.00000 -0.00012 -0.00001 -0.00013 -3.13467 D66 0.00675 -0.00000 -0.00013 -0.00002 -0.00015 0.00660 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013993 0.001800 NO RMS Displacement 0.003055 0.001200 NO Predicted change in Energy=-5.828509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008111 -0.070401 0.006059 2 6 0 -0.005444 -0.123495 1.381657 3 6 0 1.208327 -0.047584 2.217845 4 6 0 1.082177 0.221050 3.586317 5 6 0 2.207921 0.309642 4.394015 6 6 0 3.475263 0.122953 3.851697 7 6 0 3.611129 -0.155721 2.494270 8 6 0 2.488421 -0.240187 1.683819 9 1 0 2.610837 -0.478071 0.635355 10 1 0 4.594379 -0.314078 2.067992 11 1 0 4.353210 0.188880 4.483195 12 1 0 2.095358 0.524069 5.449965 13 1 0 0.095273 0.363088 4.004551 14 8 0 -1.138155 -0.230638 2.057542 15 1 0 -1.870941 -0.244766 1.352919 16 6 0 -1.243367 -0.134794 -0.722932 17 8 0 -2.340817 -0.224876 -0.120974 18 6 0 -1.254721 -0.077952 -2.215484 19 6 0 -0.102375 -0.234800 -2.992894 20 6 0 -0.173687 -0.184170 -4.379529 21 6 0 -1.396110 0.030462 -5.007917 22 6 0 -2.549646 0.186403 -4.243410 23 6 0 -2.480187 0.127474 -2.859213 24 1 0 -3.368287 0.238960 -2.251498 25 1 0 -3.503868 0.352392 -4.729053 26 1 0 -1.450173 0.073248 -6.089353 27 1 0 0.725241 -0.315033 -4.969925 28 1 0 0.855651 -0.416343 -2.524113 29 1 0 0.922462 0.068603 -0.516061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376625 0.000000 3 C 2.524329 1.475876 0.000000 4 C 3.753920 2.482368 1.400283 0.000000 5 C 4.930455 3.763095 2.421263 1.388353 0.000000 6 C 5.192322 4.275179 2.799564 2.409754 1.391085 7 C 4.392877 3.783985 2.421067 2.780310 2.407195 8 C 3.012703 2.514812 1.400329 2.410344 2.779596 9 H 2.724169 2.743650 2.157922 3.396137 3.861393 10 H 5.049144 4.654648 3.399827 3.863578 3.390367 11 H 6.255644 5.358635 3.883042 3.391915 2.150535 12 H 5.866351 4.624265 3.400031 2.142788 1.083365 13 H 4.023249 2.669546 2.144729 1.081237 2.148912 14 O 2.347606 1.323380 2.359064 2.733322 4.116702 15 H 2.305335 1.869656 3.204507 3.731749 5.117885 16 C 1.435768 2.441695 3.829696 4.909623 6.188057 17 O 2.341264 2.778875 4.254166 5.065544 6.431318 18 C 2.547420 3.808175 5.071680 6.261899 7.471653 19 C 3.004935 4.377040 5.376317 6.700520 7.758885 20 C 4.390187 5.763962 6.741955 8.074409 9.104448 21 C 5.203525 6.540972 7.681199 8.946456 10.072899 22 C 4.958159 6.181455 7.478297 8.631104 9.861782 23 C 3.789473 4.916536 6.277922 7.365056 8.638337 24 H 4.059933 4.963860 6.403322 7.340778 8.675364 25 H 5.900878 7.057352 8.403817 9.497074 10.763676 26 H 6.265320 7.611961 8.723059 10.002661 11.105788 27 H 5.035680 6.396342 7.208949 8.580447 9.501154 28 H 2.695836 4.010273 4.769332 6.147758 7.086338 29 H 1.076057 2.121143 2.751265 4.108315 5.081274 6 7 8 9 10 6 C 0.000000 7 C 1.392382 0.000000 8 C 2.409444 1.387242 0.000000 9 H 3.384275 2.135430 1.082059 0.000000 10 H 2.150586 1.083314 2.141987 2.452301 0.000000 11 H 1.083479 2.150640 3.390876 4.276279 2.478777 12 H 2.149300 3.390547 3.862957 4.944742 4.287812 13 H 3.391956 3.861523 3.387757 4.288018 4.944772 14 O 4.962625 4.769911 3.645794 4.017311 5.733151 15 H 5.912783 5.600331 4.371905 4.544850 6.505113 16 C 6.577167 5.823827 4.441824 4.100935 6.473073 17 O 7.051942 6.501534 5.155487 5.015478 7.272996 18 C 7.695700 6.772321 5.407587 4.819742 7.253681 19 C 7.731488 6.626110 5.346391 4.537057 6.904951 20 C 9.009009 7.846958 6.622246 5.743606 8.020090 21 C 10.110964 9.021636 7.742232 6.939794 9.277562 22 C 10.091299 9.136112 7.790773 7.132633 9.545752 23 C 8.972387 8.114439 6.742506 6.204613 8.632601 24 H 9.170421 8.449281 7.072293 6.678172 9.075676 25 H 11.063009 10.151737 8.796795 8.176561 10.593658 26 H 11.094452 9.967336 8.719689 7.875116 10.160163 27 H 9.250701 8.004246 6.883801 5.916183 8.031346 28 H 6.914055 5.731034 4.517041 3.614792 5.922497 29 H 5.059353 4.042443 2.717913 2.115472 4.506301 11 12 13 14 15 11 H 0.000000 12 H 2.478889 0.000000 13 H 4.288296 2.472949 0.000000 14 O 6.017880 4.746970 2.380063 0.000000 15 H 6.980453 5.753991 3.356581 1.016694 0.000000 16 C 7.650502 7.048818 4.938516 2.784114 2.171428 17 O 8.135082 7.160721 4.827027 2.488445 1.547107 18 C 8.740274 8.387167 6.380113 4.277342 3.625060 19 C 8.713417 8.757155 7.025722 5.155556 4.691909 20 C 9.958907 10.112819 8.406225 6.509089 5.978737 21 C 11.097791 11.036361 9.141085 7.074985 6.384469 22 C 11.126682 10.754143 8.663468 6.470566 5.653799 23 C 10.030456 9.493963 7.334832 5.109185 4.272213 24 H 10.245980 9.446969 7.151909 4.874611 3.932920 25 H 12.108918 11.618657 9.446151 7.210713 6.325617 26 H 12.061152 12.080144 10.215640 8.158529 7.460938 27 H 10.137927 10.543027 9.022080 7.270809 6.835456 28 H 7.855035 8.124479 6.618848 5.000131 4.742902 29 H 6.064408 6.097261 4.605095 3.310456 3.375557 16 17 18 19 20 16 C 0.000000 17 O 1.254936 0.000000 18 C 1.493678 2.363930 0.000000 19 C 2.542556 3.641242 1.398881 0.000000 20 C 3.810165 4.778430 2.421364 1.389390 0.000000 21 C 4.290890 4.983962 2.798110 2.409239 1.391135 22 C 3.768727 4.148161 2.420578 2.780349 2.408534 23 C 2.482380 2.764331 1.399412 2.408964 2.780005 24 H 2.644143 2.410388 2.137497 3.382351 3.861738 25 H 4.625605 4.787517 3.400277 3.863832 3.391190 26 H 5.374433 6.041827 3.881742 3.391093 2.149228 27 H 4.684533 5.737697 3.400500 2.144770 1.083404 28 H 2.780180 4.003641 2.159498 1.081909 2.134481 29 H 2.185173 3.300184 2.765799 2.697600 4.023906 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408643 1.387191 0.000000 24 H 3.395702 2.154216 1.081881 0.000000 25 H 2.150359 1.083485 2.143551 2.483853 0.000000 26 H 1.083632 2.151546 3.390822 4.293687 2.479113 27 H 2.149637 3.391776 3.863378 4.945070 4.288220 28 H 3.382210 3.862038 3.396446 4.283152 4.945515 29 H 5.055097 5.095346 4.131810 4.631554 6.117372 26 27 28 29 26 H 0.000000 27 H 2.477157 0.000000 28 H 4.274045 2.451381 0.000000 29 H 6.057310 4.474705 2.066860 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003808 -0.082335 -0.027997 2 6 0 1.209198 -0.742635 -0.106304 3 6 0 2.528134 -0.085180 -0.026480 4 6 0 3.667790 -0.862161 0.214929 5 6 0 4.919382 -0.268318 0.306554 6 6 0 5.054881 1.107276 0.150031 7 6 0 3.929503 1.887662 -0.101464 8 6 0 2.677002 1.297712 -0.188865 9 1 0 1.816018 1.916290 -0.405471 10 1 0 4.029674 2.957873 -0.236311 11 1 0 6.032338 1.569708 0.218295 12 1 0 5.791481 -0.881347 0.499729 13 1 0 3.558675 -1.931318 0.333552 14 8 0 1.253194 -2.058114 -0.243839 15 1 0 0.282233 -2.359341 -0.256669 16 6 0 -1.231539 -0.810595 -0.098617 17 8 0 -1.235108 -2.059913 -0.217177 18 6 0 -2.543505 -0.101545 -0.014552 19 6 0 -2.669141 1.286135 -0.138753 20 6 0 -3.917363 1.891717 -0.063798 21 6 0 -5.056072 1.119782 0.142882 22 6 0 -4.942317 -0.262693 0.266393 23 6 0 -3.697194 -0.868531 0.183157 24 1 0 -3.592938 -1.941924 0.269326 25 1 0 -5.826935 -0.867581 0.426084 26 1 0 -6.028783 1.593359 0.204662 27 1 0 -4.001389 2.966674 -0.169484 28 1 0 -1.797582 1.902847 -0.313623 29 1 0 -0.002881 0.981230 0.135352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3348138 0.2008231 0.1754546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8220171367 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.05D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000003 0.000013 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(RB3LYP) = -729.495859368 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0041 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 0.000018356 0.000002390 -0.000007052 2 6 -0.000047403 0.000000317 0.000009448 3 6 0.000023081 0.000006169 0.000012567 4 6 -0.000010734 -0.000000100 -0.000017475 5 6 0.000015343 0.000000523 0.000000657 6 6 -0.000006431 -0.000000874 0.000007463 7 6 -0.000005026 0.000002906 -0.000003585 8 6 -0.000001782 -0.000004674 0.000000762 9 1 -0.000002228 0.000002149 -0.000000230 10 1 -0.000000832 -0.000001500 0.000001636 11 1 -0.000000109 0.000000560 -0.000001939 12 1 -0.000000547 -0.000000392 -0.000001976 13 1 0.000002925 -0.000000686 0.000001546 14 8 0.000007290 -0.000004543 -0.000031469 15 1 0.000016818 -0.000000260 0.000012651 16 6 -0.000036188 0.000003804 0.000032922 17 8 0.000020971 -0.000001390 -0.000009800 18 6 0.000015819 -0.000000112 -0.000022664 19 6 -0.000011098 -0.000000680 0.000012472 20 6 -0.000004942 0.000002391 -0.000004694 21 6 0.000003555 -0.000002222 -0.000000615 22 6 0.000000785 0.000001628 0.000001997 23 6 -0.000001877 0.000000903 0.000001889 24 1 0.000001211 -0.000000478 -0.000000364 25 1 0.000001116 -0.000000566 0.000000311 26 1 -0.000000095 0.000000955 0.000001013 27 1 -0.000000619 -0.000000621 0.000001163 28 1 0.000002831 0.000003442 0.000001326 29 1 -0.000000189 -0.000009040 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047403 RMS 0.000010729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029827 RMS 0.000005530 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.95D-08 DEPred=-5.83D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.00D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 1 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00119 0.00173 0.01443 0.01748 0.01770 Eigenvalues --- 0.01962 0.02061 0.02101 0.02137 0.02151 Eigenvalues --- 0.02164 0.02171 0.02182 0.02184 0.02192 Eigenvalues --- 0.02196 0.02201 0.02211 0.02217 0.02221 Eigenvalues --- 0.02253 0.02396 0.02424 0.03202 0.04632 Eigenvalues --- 0.12435 0.15692 0.15982 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16056 0.16099 0.20465 0.21999 0.22001 Eigenvalues --- 0.22008 0.22143 0.23422 0.23477 0.23678 Eigenvalues --- 0.24964 0.25328 0.25604 0.30496 0.33028 Eigenvalues --- 0.34734 0.35343 0.35412 0.35440 0.35470 Eigenvalues --- 0.35476 0.35553 0.35577 0.35609 0.35727 Eigenvalues --- 0.35769 0.35883 0.36685 0.40479 0.41887 Eigenvalues --- 0.42254 0.42442 0.42827 0.45798 0.46005 Eigenvalues --- 0.46173 0.46848 0.47020 0.47501 0.47636 Eigenvalues --- 0.47676 0.48008 0.48891 0.67768 0.79925 Eigenvalues --- 1.05545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.89046788D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94029 -1.58504 0.64476 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00220216 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 -0.00001 0.00001 -0.00001 -0.00001 2.60144 R2 2.71321 -0.00000 0.00000 -0.00002 -0.00002 2.71319 R3 2.03345 -0.00000 -0.00001 0.00001 0.00000 2.03345 R4 2.78900 0.00001 -0.00000 0.00003 0.00002 2.78903 R5 2.50083 -0.00003 -0.00004 -0.00003 -0.00007 2.50075 R6 2.64615 -0.00001 -0.00001 -0.00002 -0.00003 2.64612 R7 2.64624 -0.00001 -0.00001 -0.00002 -0.00003 2.64621 R8 2.62361 0.00001 -0.00001 0.00002 0.00001 2.62362 R9 2.04324 -0.00000 0.00001 -0.00000 0.00001 2.04325 R10 2.62877 -0.00001 0.00002 -0.00002 -0.00000 2.62877 R11 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R12 2.63122 0.00000 -0.00002 0.00002 -0.00000 2.63122 R13 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R14 2.62151 -0.00000 0.00002 -0.00001 0.00001 2.62152 R15 2.04717 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R16 2.04480 -0.00000 0.00001 0.00000 0.00001 2.04481 R17 1.92127 -0.00002 0.00004 -0.00004 0.00000 1.92128 R18 2.37149 -0.00002 0.00004 -0.00005 -0.00001 2.37148 R19 2.82264 0.00001 0.00001 0.00003 0.00004 2.82268 R20 2.64350 -0.00001 0.00002 -0.00004 -0.00002 2.64348 R21 2.64451 -0.00000 0.00001 0.00000 0.00001 2.64452 R22 2.62557 0.00000 -0.00001 0.00001 0.00000 2.62557 R23 2.04451 0.00000 -0.00001 0.00002 0.00000 2.04451 R24 2.62887 -0.00000 -0.00000 -0.00000 -0.00001 2.62886 R25 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 R26 2.63170 0.00000 -0.00001 0.00001 0.00000 2.63170 R27 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R28 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R29 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R30 2.04446 -0.00000 -0.00000 -0.00000 -0.00001 2.04445 A1 2.10284 -0.00001 0.00001 -0.00005 -0.00004 2.10279 A2 2.08078 0.00000 -0.00013 0.00003 -0.00010 2.08068 A3 2.09839 0.00001 0.00013 0.00001 0.00014 2.09853 A4 2.17215 -0.00002 -0.00005 -0.00010 -0.00016 2.17199 A5 2.10809 0.00000 0.00002 0.00008 0.00009 2.10818 A6 2.00283 0.00001 0.00004 0.00002 0.00006 2.00289 A7 2.08229 0.00000 0.00001 0.00000 0.00001 2.08230 A8 2.12781 -0.00001 -0.00003 -0.00003 -0.00007 2.12774 A9 2.07309 0.00000 0.00002 0.00003 0.00005 2.07314 A10 2.10336 -0.00000 -0.00001 -0.00001 -0.00003 2.10333 A11 2.07768 0.00000 -0.00001 0.00004 0.00003 2.07771 A12 2.10214 -0.00000 0.00002 -0.00002 -0.00000 2.10214 A13 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A14 2.08912 -0.00000 0.00001 -0.00001 0.00001 2.08913 A15 2.09579 0.00000 -0.00002 0.00002 0.00000 2.09579 A16 2.08958 -0.00000 0.00001 0.00001 0.00001 2.08959 A17 2.09767 0.00000 -0.00002 0.00000 -0.00001 2.09766 A18 2.09592 -0.00000 0.00001 -0.00001 -0.00000 2.09592 A19 2.09759 0.00000 -0.00001 0.00001 -0.00000 2.09759 A20 2.09606 -0.00000 0.00000 -0.00000 0.00000 2.09606 A21 2.08952 0.00000 0.00001 -0.00000 0.00000 2.08952 A22 2.10441 -0.00000 -0.00001 -0.00002 -0.00003 2.10438 A23 2.09806 -0.00000 -0.00004 -0.00000 -0.00004 2.09802 A24 2.08049 0.00000 0.00004 0.00003 0.00007 2.08056 A25 1.83804 -0.00000 -0.00020 0.00018 -0.00002 1.83802 A26 2.10837 0.00001 -0.00005 0.00001 -0.00004 2.10833 A27 2.10852 -0.00002 0.00010 -0.00010 0.00000 2.10853 A28 2.06621 0.00001 -0.00006 0.00009 0.00003 2.06624 A29 2.14693 -0.00001 0.00009 -0.00005 0.00003 2.14697 A30 2.06224 0.00000 -0.00004 0.00002 -0.00002 2.06222 A31 2.07395 0.00000 -0.00005 0.00003 -0.00001 2.07394 A32 2.10397 -0.00000 0.00002 -0.00001 0.00001 2.10398 A33 2.10303 0.00000 0.00005 -0.00000 0.00005 2.10307 A34 2.07601 0.00000 -0.00007 0.00002 -0.00005 2.07596 A35 2.09617 0.00000 0.00001 -0.00000 0.00001 2.09618 A36 2.09079 -0.00000 -0.00000 -0.00001 -0.00001 2.09078 A37 2.09622 0.00000 -0.00000 0.00001 0.00001 2.09623 A38 2.09112 -0.00000 -0.00001 0.00000 -0.00001 2.09111 A39 2.09523 0.00000 0.00000 0.00000 0.00001 2.09524 A40 2.09683 0.00000 0.00001 -0.00001 0.00000 2.09683 A41 2.09618 0.00000 0.00000 -0.00000 -0.00000 2.09618 A42 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09508 A43 2.09193 0.00000 -0.00001 0.00000 -0.00000 2.09192 A44 2.10492 -0.00000 0.00003 -0.00002 0.00001 2.10493 A45 2.06643 0.00000 -0.00003 0.00002 -0.00002 2.06641 A46 2.11184 0.00000 0.00000 0.00000 0.00001 2.11184 D1 -3.12744 0.00000 -0.00025 0.00057 0.00031 -3.12713 D2 -0.00350 0.00000 0.00006 -0.00004 0.00002 -0.00348 D3 -0.03785 0.00000 -0.00008 0.00044 0.00036 -0.03750 D4 3.08609 0.00000 0.00023 -0.00017 0.00006 3.08615 D5 0.01437 -0.00000 -0.00004 -0.00028 -0.00033 0.01404 D6 -3.14149 -0.00000 0.00000 -0.00026 -0.00026 3.14143 D7 -3.07470 -0.00000 -0.00021 -0.00015 -0.00036 -3.07506 D8 0.05263 -0.00000 -0.00017 -0.00013 -0.00030 0.05233 D9 2.86676 -0.00000 -0.00161 -0.00047 -0.00209 2.86467 D10 -0.27783 -0.00000 -0.00165 -0.00039 -0.00204 -0.27988 D11 -0.25814 -0.00000 -0.00191 0.00010 -0.00180 -0.25994 D12 2.88045 -0.00000 -0.00195 0.00018 -0.00176 2.87869 D13 -0.01113 0.00000 -0.00017 0.00037 0.00020 -0.01093 D14 3.11444 0.00000 0.00011 -0.00018 -0.00007 3.11436 D15 -3.13169 0.00000 0.00013 -0.00004 0.00009 -3.13160 D16 0.00507 0.00000 0.00004 0.00007 0.00010 0.00517 D17 0.01280 0.00000 0.00017 -0.00012 0.00005 0.01285 D18 -3.13362 0.00000 0.00007 -0.00001 0.00006 -3.13356 D19 3.13575 -0.00000 -0.00007 0.00002 -0.00005 3.13570 D20 -0.02871 0.00000 -0.00021 0.00004 -0.00017 -0.02888 D21 -0.00883 0.00000 -0.00011 0.00010 -0.00001 -0.00884 D22 3.10990 0.00000 -0.00025 0.00011 -0.00013 3.10977 D23 -0.00756 -0.00000 -0.00010 0.00004 -0.00006 -0.00762 D24 3.13508 -0.00000 -0.00010 0.00006 -0.00004 3.13504 D25 3.13893 -0.00000 -0.00000 -0.00007 -0.00007 3.13886 D26 -0.00162 -0.00000 -0.00000 -0.00005 -0.00005 -0.00167 D27 -0.00186 0.00000 -0.00003 0.00005 0.00002 -0.00183 D28 -3.13796 -0.00000 0.00005 -0.00003 0.00003 -3.13793 D29 3.13869 0.00000 -0.00003 0.00003 0.00000 3.13869 D30 0.00259 -0.00000 0.00005 -0.00004 0.00001 0.00259 D31 0.00583 -0.00000 0.00008 -0.00007 0.00002 0.00584 D32 -3.12862 0.00000 0.00007 0.00000 0.00007 -3.12856 D33 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D34 0.00748 0.00000 -0.00001 0.00008 0.00006 0.00755 D35 -0.00041 -0.00000 -0.00001 -0.00001 -0.00002 -0.00043 D36 -3.11937 -0.00000 0.00012 -0.00002 0.00010 -3.11926 D37 3.13407 -0.00000 0.00000 -0.00008 -0.00007 3.13400 D38 0.01511 -0.00000 0.00014 -0.00009 0.00005 0.01516 D39 0.23426 -0.00000 -0.00202 0.00001 -0.00201 0.23225 D40 -2.91979 -0.00000 -0.00190 0.00004 -0.00185 -2.92165 D41 -2.92126 -0.00000 -0.00197 0.00003 -0.00194 -2.92321 D42 0.20787 -0.00000 -0.00185 0.00006 -0.00179 0.20608 D43 3.13173 0.00000 0.00012 0.00001 0.00013 3.13186 D44 0.01063 -0.00000 0.00002 -0.00008 -0.00006 0.01057 D45 0.00267 -0.00000 -0.00000 -0.00002 -0.00003 0.00264 D46 -3.11843 -0.00000 -0.00010 -0.00011 -0.00021 -3.11864 D47 -3.13951 -0.00000 -0.00003 -0.00002 -0.00005 -3.13955 D48 0.00240 -0.00000 -0.00003 -0.00003 -0.00006 0.00234 D49 -0.00984 0.00000 0.00009 0.00001 0.00010 -0.00974 D50 3.13207 0.00000 0.00009 -0.00000 0.00009 3.13216 D51 0.00558 0.00000 -0.00007 0.00001 -0.00006 0.00552 D52 -3.13314 0.00000 -0.00010 0.00001 -0.00009 -3.13322 D53 3.12700 0.00000 0.00003 0.00009 0.00013 3.12712 D54 -0.01172 0.00000 -0.00000 0.00010 0.00010 -0.01162 D55 -0.00676 0.00000 0.00006 0.00002 0.00007 -0.00668 D56 3.13786 -0.00000 0.00004 -0.00002 0.00002 3.13788 D57 3.13195 0.00000 0.00009 0.00001 0.00010 3.13205 D58 -0.00662 -0.00000 0.00007 -0.00002 0.00005 -0.00657 D59 -0.00037 -0.00000 0.00002 -0.00003 -0.00000 -0.00037 D60 -3.14013 -0.00000 0.00001 -0.00002 -0.00001 -3.14014 D61 3.13820 0.00000 0.00004 0.00001 0.00005 3.13825 D62 -0.00157 0.00000 0.00003 0.00002 0.00005 -0.00152 D63 0.00874 0.00000 -0.00010 0.00001 -0.00008 0.00866 D64 -3.13317 0.00000 -0.00010 0.00003 -0.00007 -3.13324 D65 -3.13467 -0.00000 -0.00008 0.00000 -0.00008 -3.13475 D66 0.00660 -0.00000 -0.00009 0.00002 -0.00006 0.00653 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009252 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-2.387659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008147 -0.070940 0.006174 2 6 0 -0.005611 -0.124042 1.381770 3 6 0 1.208218 -0.048073 2.217889 4 6 0 1.082334 0.223059 3.585877 5 6 0 2.208187 0.311855 4.393413 6 6 0 3.475314 0.122817 3.851409 7 6 0 3.610874 -0.158388 2.494475 8 6 0 2.488068 -0.243019 1.684167 9 1 0 2.610135 -0.482967 0.636126 10 1 0 4.593943 -0.318636 2.068490 11 1 0 4.353334 0.188882 4.482790 12 1 0 2.095872 0.528261 5.448984 13 1 0 0.095583 0.366856 4.003879 14 8 0 -1.138313 -0.230887 2.057642 15 1 0 -1.871082 -0.245023 1.353000 16 6 0 -1.243382 -0.134991 -0.722863 17 8 0 -2.340834 -0.225119 -0.120922 18 6 0 -1.254689 -0.077811 -2.215424 19 6 0 -0.102004 -0.232321 -2.992783 20 6 0 -0.173276 -0.181338 -4.379407 21 6 0 -1.396027 0.031250 -5.007845 22 6 0 -2.549909 0.184877 -4.243391 23 6 0 -2.480457 0.125676 -2.859207 24 1 0 -3.368791 0.235437 -2.251528 25 1 0 -3.504390 0.349279 -4.729060 26 1 0 -1.450066 0.074297 -6.089272 27 1 0 0.725960 -0.310305 -4.969748 28 1 0 0.856356 -0.412139 -2.524019 29 1 0 0.922565 0.067771 -0.515777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376622 0.000000 3 C 2.524232 1.475889 0.000000 4 C 3.753646 2.482377 1.400268 0.000000 5 C 4.930165 3.763098 2.421237 1.388360 0.000000 6 C 5.192097 4.275149 2.799521 2.409753 1.391084 7 C 4.392789 3.783947 2.421038 2.780319 2.407203 8 C 3.012700 2.514763 1.400314 2.410356 2.779610 9 H 2.724335 2.743526 2.157887 3.396127 3.861412 10 H 5.049131 4.654605 3.399802 3.863585 3.390371 11 H 6.255407 5.358606 3.882999 3.391911 2.150527 12 H 5.866013 4.624279 3.400009 2.142795 1.083363 13 H 4.022943 2.669584 2.144733 1.081240 2.148920 14 O 2.347632 1.323341 2.359090 2.733651 4.116972 15 H 2.305379 1.869611 3.204514 3.731958 5.118072 16 C 1.435759 2.441654 3.829611 4.909420 6.187833 17 O 2.341229 2.778771 4.254075 5.065502 6.431264 18 C 2.547433 3.808167 5.071594 6.261573 7.471283 19 C 3.004762 4.376954 5.376033 6.699910 7.758156 20 C 4.390077 5.763900 6.741706 8.073775 9.103679 21 C 5.203561 6.540990 7.681121 8.946012 10.072375 22 C 4.958306 6.181530 7.478363 8.630879 9.861540 23 C 3.789642 4.916615 6.278010 7.364922 8.638202 24 H 4.060174 4.963976 6.403521 7.340842 8.675469 25 H 5.901080 7.057459 8.403967 9.496955 10.763570 26 H 6.265356 7.611981 8.722980 10.002184 11.105221 27 H 5.035475 6.396223 7.208569 8.579638 9.500150 28 H 2.695489 4.010133 4.768862 6.146981 7.085370 29 H 1.076057 2.121081 2.750990 4.107701 5.080605 6 7 8 9 10 6 C 0.000000 7 C 1.392381 0.000000 8 C 2.409446 1.387247 0.000000 9 H 3.384310 2.135483 1.082065 0.000000 10 H 2.150584 1.083313 2.141992 2.452379 0.000000 11 H 1.083478 2.150637 3.390877 4.276324 2.478772 12 H 2.149300 3.390551 3.862969 4.944759 4.287812 13 H 3.391958 3.861534 3.387771 4.287998 4.944782 14 O 4.962687 4.769786 3.645582 4.016853 5.732938 15 H 5.912809 5.600207 4.371712 4.544428 6.504913 16 C 6.576970 5.823711 4.441755 4.100919 6.473001 17 O 7.051812 6.501352 5.155285 5.015147 7.272785 18 C 7.695430 6.772248 5.407618 4.819995 7.253717 19 C 7.730866 6.625777 5.346255 4.537345 6.904770 20 C 9.008388 7.846691 6.622197 5.744034 8.020012 21 C 10.110625 9.021631 7.742380 6.940329 9.277752 22 C 10.091231 9.136296 7.791036 7.133144 9.546097 23 C 8.972379 8.114611 6.742731 6.204992 8.632887 24 H 9.170622 8.449577 7.072582 6.678488 9.076050 25 H 11.063092 10.152052 8.797150 8.177119 10.594139 26 H 11.094092 9.967345 8.719859 7.875707 10.160390 27 H 9.249830 8.003776 6.883614 5.916566 8.031074 28 H 6.913118 5.730361 4.516627 3.614868 5.921945 29 H 5.058841 4.042248 2.717930 2.116149 4.506302 11 12 13 14 15 11 H 0.000000 12 H 2.478880 0.000000 13 H 4.288295 2.472961 0.000000 14 O 6.017952 4.747364 2.380680 0.000000 15 H 6.980489 5.754284 3.356983 1.016696 0.000000 16 C 7.650291 7.048561 4.938296 2.784141 2.171479 17 O 8.134953 7.160712 4.827064 2.488419 1.547097 18 C 8.739972 8.386699 6.379710 4.277390 3.625128 19 C 8.712728 8.756287 7.025050 5.155649 4.692081 20 C 9.958202 10.111865 8.405491 6.509174 5.978887 21 C 11.097394 11.035653 9.140498 7.075043 6.384540 22 C 11.126590 10.753758 8.663094 6.470585 5.653778 23 C 10.030434 9.493729 7.334582 5.109196 4.272170 24 H 10.246190 9.447019 7.151872 4.874570 3.932759 25 H 12.108994 11.618414 9.445864 7.210703 6.325531 26 H 12.060725 12.079367 10.215005 8.158586 7.461007 27 H 10.136937 10.541813 9.021192 7.270902 6.835644 28 H 7.854009 8.123393 6.618086 5.000317 4.743218 29 H 6.063870 6.096480 4.604415 3.310423 3.375593 16 17 18 19 20 16 C 0.000000 17 O 1.254933 0.000000 18 C 1.493699 2.363969 0.000000 19 C 2.542588 3.641427 1.398871 0.000000 20 C 3.810195 4.778589 2.421362 1.389391 0.000000 21 C 4.290921 4.984014 2.798121 2.409241 1.391132 22 C 3.768745 4.148078 2.420588 2.780344 2.408526 23 C 2.482391 2.764191 1.399418 2.408950 2.779991 24 H 2.644125 2.410039 2.137489 3.382330 3.861721 25 H 4.625612 4.787351 3.400283 3.863825 3.391184 26 H 5.374464 6.041880 3.881753 3.391096 2.149228 27 H 4.684557 5.737908 3.400488 2.144761 1.083402 28 H 2.780265 4.003982 2.159518 1.081910 2.134450 29 H 2.185252 3.300222 2.765941 2.697286 4.023749 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408640 1.387189 0.000000 24 H 3.395699 2.154215 1.081878 0.000000 25 H 2.150361 1.083484 2.143546 2.483851 0.000000 26 H 1.083632 2.151548 3.390821 4.293688 2.479120 27 H 2.149638 3.391772 3.863363 4.945053 4.288221 28 H 3.382191 3.862034 3.396457 4.283162 4.945510 29 H 5.055282 5.095772 4.132260 4.632135 6.117919 26 27 28 29 26 H 0.000000 27 H 2.477165 0.000000 28 H 4.274019 2.451319 0.000000 29 H 6.057497 4.474310 2.065849 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003886 -0.082396 -0.028492 2 6 0 1.209197 -0.742848 -0.106711 3 6 0 2.528117 -0.085339 -0.026823 4 6 0 3.667469 -0.861921 0.217200 5 6 0 4.918983 -0.267935 0.309040 6 6 0 5.054676 1.107357 0.150064 7 6 0 3.929591 1.887305 -0.104077 8 6 0 2.677156 1.297230 -0.191654 9 1 0 1.816381 1.915352 -0.410417 10 1 0 4.029949 2.957247 -0.240897 11 1 0 6.032077 1.569886 0.218475 12 1 0 5.790863 -0.880618 0.504284 13 1 0 3.558205 -1.930860 0.337662 14 8 0 1.253160 -2.058329 -0.243851 15 1 0 0.282183 -2.359509 -0.256705 16 6 0 -1.231504 -0.810598 -0.098765 17 8 0 -1.235117 -2.059916 -0.217280 18 6 0 -2.543436 -0.101469 -0.014466 19 6 0 -2.668804 1.286425 -0.136431 20 6 0 -3.916982 1.892065 -0.061217 21 6 0 -5.055939 1.119959 0.143425 22 6 0 -4.942456 -0.262734 0.264724 23 6 0 -3.697363 -0.868604 0.181310 24 1 0 -3.593297 -1.942143 0.265836 25 1 0 -5.827258 -0.867766 0.422834 26 1 0 -6.028617 1.593577 0.205393 27 1 0 -4.000761 2.967218 -0.165086 28 1 0 -1.797061 1.903362 -0.309582 29 1 0 -0.002568 0.981227 0.134486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346715 0.2008323 0.1754627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8277239518 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.05D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000002 0.000013 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(RB3LYP) = -729.495859405 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0041 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 0.000013445 -0.000004947 0.000004148 2 6 -0.000011479 0.000019031 -0.000001507 3 6 0.000004861 0.000000461 0.000005691 4 6 -0.000005779 -0.000004727 -0.000007596 5 6 0.000009547 -0.000000006 -0.000002224 6 6 -0.000003492 0.000001800 0.000006907 7 6 -0.000004565 0.000000663 -0.000004876 8 6 0.000003676 -0.000004391 0.000002574 9 1 -0.000000737 0.000002519 0.000001497 10 1 0.000000274 -0.000001145 0.000001599 11 1 0.000000375 -0.000000024 -0.000002030 12 1 -0.000000534 -0.000000244 -0.000000878 13 1 0.000001210 0.000000152 0.000000014 14 8 -0.000008443 -0.000009564 -0.000014008 15 1 0.000015932 0.000002120 0.000011337 16 6 -0.000024269 -0.000003535 0.000015717 17 8 0.000014690 0.000001283 -0.000011634 18 6 0.000004087 0.000003466 -0.000011045 19 6 -0.000002614 -0.000002690 0.000004641 20 6 -0.000002919 0.000001504 -0.000003549 21 6 0.000002699 0.000000148 -0.000000725 22 6 0.000000503 -0.000000006 0.000003061 23 6 0.000000471 -0.000001130 0.000001110 24 1 0.000000129 -0.000000035 0.000000598 25 1 0.000000707 0.000000230 -0.000000463 26 1 -0.000000066 0.000000069 0.000000714 27 1 -0.000000581 -0.000000811 -0.000000083 28 1 -0.000002163 0.000002251 -0.000003186 29 1 -0.000004967 -0.000002441 0.000004197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024269 RMS 0.000006251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019320 RMS 0.000003372 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.70D-08 DEPred=-2.39D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.51D-03 DXMaxT set to 1.43D-01 ITU= 0 0 0 0 1 0 1 -1 1 1 1 -1 0 0 Eigenvalues --- 0.00113 0.00172 0.01361 0.01749 0.01776 Eigenvalues --- 0.01965 0.02064 0.02103 0.02137 0.02151 Eigenvalues --- 0.02163 0.02171 0.02183 0.02186 0.02193 Eigenvalues --- 0.02195 0.02202 0.02211 0.02217 0.02222 Eigenvalues --- 0.02281 0.02399 0.02413 0.03342 0.04628 Eigenvalues --- 0.12442 0.15683 0.15971 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16061 0.16108 0.20412 0.21999 0.22001 Eigenvalues --- 0.22017 0.22179 0.23333 0.23428 0.23677 Eigenvalues --- 0.24945 0.25249 0.25688 0.29695 0.33090 Eigenvalues --- 0.34629 0.35398 0.35424 0.35441 0.35475 Eigenvalues --- 0.35538 0.35555 0.35590 0.35705 0.35764 Eigenvalues --- 0.35828 0.35957 0.37277 0.40421 0.41840 Eigenvalues --- 0.42186 0.42443 0.42781 0.45796 0.46067 Eigenvalues --- 0.46181 0.46871 0.47039 0.47245 0.47593 Eigenvalues --- 0.47674 0.47939 0.48854 0.65853 0.79576 Eigenvalues --- 1.05458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.14495544D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03527 -0.03576 0.00049 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 -0.00000 -0.00000 -0.00000 -0.00000 2.60143 R2 2.71319 0.00001 -0.00000 0.00002 0.00002 2.71321 R3 2.03345 -0.00001 0.00000 -0.00002 -0.00002 2.03343 R4 2.78903 0.00000 0.00000 0.00001 0.00001 2.78904 R5 2.50075 -0.00001 -0.00000 -0.00001 -0.00001 2.50074 R6 2.64612 -0.00001 -0.00000 -0.00001 -0.00002 2.64611 R7 2.64621 -0.00000 -0.00000 -0.00000 -0.00000 2.64621 R8 2.62362 0.00000 0.00000 0.00001 0.00001 2.62363 R9 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R10 2.62877 -0.00001 -0.00000 -0.00001 -0.00001 2.62876 R11 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R12 2.63122 0.00000 -0.00000 0.00000 0.00000 2.63122 R13 2.04748 -0.00000 -0.00000 -0.00000 -0.00000 2.04748 R14 2.62152 -0.00000 0.00000 -0.00001 -0.00001 2.62151 R15 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R16 2.04481 -0.00000 0.00000 -0.00001 -0.00001 2.04480 R17 1.92128 -0.00002 0.00000 -0.00003 -0.00003 1.92124 R18 2.37148 -0.00002 -0.00000 -0.00002 -0.00002 2.37146 R19 2.82268 0.00001 0.00000 0.00002 0.00003 2.82271 R20 2.64348 -0.00000 -0.00000 -0.00000 -0.00001 2.64348 R21 2.64452 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R22 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 R23 2.04451 -0.00000 0.00000 -0.00001 -0.00001 2.04450 R24 2.62886 -0.00000 -0.00000 -0.00001 -0.00001 2.62885 R25 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 R26 2.63170 -0.00000 0.00000 -0.00000 -0.00000 2.63170 R27 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R28 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62140 R29 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R30 2.04445 0.00000 -0.00000 -0.00000 -0.00000 2.04445 A1 2.10279 -0.00000 -0.00000 -0.00000 -0.00000 2.10279 A2 2.08068 -0.00000 -0.00000 -0.00001 -0.00001 2.08067 A3 2.09853 0.00000 0.00000 0.00001 0.00001 2.09855 A4 2.17199 0.00000 -0.00001 0.00001 -0.00000 2.17199 A5 2.10818 -0.00000 0.00000 0.00000 0.00001 2.10819 A6 2.00289 0.00000 0.00000 -0.00001 -0.00001 2.00289 A7 2.08230 -0.00000 0.00000 -0.00001 -0.00001 2.08229 A8 2.12774 0.00000 -0.00000 0.00001 0.00001 2.12775 A9 2.07314 -0.00000 0.00000 -0.00000 0.00000 2.07314 A10 2.10333 -0.00000 -0.00000 -0.00000 -0.00000 2.10333 A11 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A12 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A13 2.09826 0.00000 -0.00000 0.00000 0.00000 2.09827 A14 2.08913 -0.00000 0.00000 -0.00001 -0.00001 2.08912 A15 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A16 2.08959 -0.00000 0.00000 -0.00001 -0.00001 2.08959 A17 2.09766 0.00000 -0.00000 0.00001 0.00001 2.09767 A18 2.09592 -0.00000 -0.00000 -0.00001 -0.00001 2.09591 A19 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A20 2.09606 -0.00000 -0.00000 -0.00001 -0.00001 2.09605 A21 2.08952 0.00000 0.00000 0.00001 0.00001 2.08953 A22 2.10438 0.00000 -0.00000 0.00000 -0.00000 2.10438 A23 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A24 2.08056 0.00000 0.00000 0.00000 0.00001 2.08056 A25 1.83802 -0.00001 -0.00000 -0.00001 -0.00001 1.83801 A26 2.10833 0.00000 -0.00000 0.00000 -0.00000 2.10833 A27 2.10853 0.00001 -0.00000 0.00002 0.00002 2.10855 A28 2.06624 -0.00001 0.00000 -0.00002 -0.00002 2.06622 A29 2.14697 0.00001 0.00000 0.00003 0.00003 2.14700 A30 2.06222 -0.00001 -0.00000 -0.00003 -0.00003 2.06219 A31 2.07394 -0.00000 -0.00000 -0.00000 -0.00000 2.07393 A32 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A33 2.10307 0.00000 0.00000 0.00001 0.00001 2.10309 A34 2.07596 -0.00000 -0.00000 -0.00001 -0.00001 2.07595 A35 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A36 2.09078 0.00000 -0.00000 0.00000 0.00000 2.09078 A37 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A38 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A39 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A40 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A41 2.09618 0.00000 -0.00000 0.00000 0.00000 2.09618 A42 2.09508 -0.00000 0.00000 -0.00001 -0.00001 2.09507 A43 2.09192 0.00000 -0.00000 0.00000 0.00000 2.09193 A44 2.10493 0.00000 0.00000 0.00000 0.00000 2.10494 A45 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 A46 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 D1 -3.12713 -0.00000 0.00001 -0.00006 -0.00005 -3.12718 D2 -0.00348 0.00000 0.00000 0.00012 0.00012 -0.00336 D3 -0.03750 -0.00000 0.00001 -0.00006 -0.00005 -0.03754 D4 3.08615 0.00000 0.00000 0.00012 0.00012 3.08627 D5 0.01404 -0.00000 -0.00001 -0.00004 -0.00005 0.01400 D6 3.14143 -0.00000 -0.00001 -0.00006 -0.00007 3.14137 D7 -3.07506 -0.00000 -0.00001 -0.00004 -0.00005 -3.07511 D8 0.05233 -0.00000 -0.00001 -0.00006 -0.00007 0.05227 D9 2.86467 0.00000 -0.00007 0.00007 -0.00000 2.86467 D10 -0.27988 0.00000 -0.00007 0.00004 -0.00003 -0.27991 D11 -0.25994 -0.00000 -0.00006 -0.00009 -0.00016 -0.26010 D12 2.87869 -0.00000 -0.00006 -0.00012 -0.00018 2.87850 D13 -0.01093 -0.00000 0.00001 -0.00013 -0.00013 -0.01106 D14 3.11436 0.00000 -0.00000 0.00003 0.00002 3.11439 D15 -3.13160 0.00000 0.00000 0.00002 0.00002 -3.13158 D16 0.00517 -0.00000 0.00000 -0.00001 -0.00001 0.00516 D17 0.01285 0.00000 0.00000 0.00005 0.00005 0.01290 D18 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13354 D19 3.13570 -0.00000 -0.00000 0.00000 0.00000 3.13570 D20 -0.02888 0.00000 -0.00001 0.00003 0.00003 -0.02885 D21 -0.00884 -0.00000 -0.00000 -0.00003 -0.00003 -0.00886 D22 3.10977 0.00000 -0.00000 0.00000 -0.00000 3.10977 D23 -0.00762 -0.00000 -0.00000 -0.00003 -0.00003 -0.00765 D24 3.13504 -0.00000 -0.00000 -0.00003 -0.00003 3.13501 D25 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D26 -0.00167 0.00000 -0.00000 0.00001 0.00000 -0.00166 D27 -0.00183 -0.00000 0.00000 -0.00001 -0.00001 -0.00184 D28 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13793 D29 3.13869 -0.00000 0.00000 -0.00001 -0.00001 3.13868 D30 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00260 D31 0.00584 0.00000 0.00000 0.00003 0.00003 0.00587 D32 -3.12856 0.00000 0.00000 0.00002 0.00003 -3.12853 D33 -3.14124 0.00000 0.00000 0.00002 0.00002 -3.14122 D34 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D35 -0.00043 -0.00000 -0.00000 -0.00001 -0.00001 -0.00044 D36 -3.11926 -0.00000 0.00000 -0.00004 -0.00004 -3.11930 D37 3.13400 -0.00000 -0.00000 -0.00001 -0.00001 3.13399 D38 0.01516 -0.00000 0.00000 -0.00004 -0.00003 0.01513 D39 0.23225 0.00000 -0.00007 0.00004 -0.00002 0.23222 D40 -2.92165 0.00000 -0.00006 0.00001 -0.00005 -2.92170 D41 -2.92321 0.00000 -0.00007 0.00002 -0.00004 -2.92325 D42 0.20608 -0.00000 -0.00006 -0.00001 -0.00007 0.20601 D43 3.13186 -0.00000 0.00000 -0.00002 -0.00002 3.13184 D44 0.01057 -0.00000 -0.00000 -0.00004 -0.00004 0.01052 D45 0.00264 0.00000 -0.00000 0.00001 0.00001 0.00265 D46 -3.11864 -0.00000 -0.00001 -0.00001 -0.00002 -3.11866 D47 -3.13955 0.00000 -0.00000 0.00001 0.00001 -3.13954 D48 0.00234 0.00000 -0.00000 0.00002 0.00002 0.00236 D49 -0.00974 -0.00000 0.00000 -0.00002 -0.00001 -0.00975 D50 3.13216 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D51 0.00552 0.00000 -0.00000 0.00001 0.00001 0.00553 D52 -3.13322 0.00000 -0.00000 0.00001 0.00001 -3.13321 D53 3.12712 0.00000 0.00000 0.00002 0.00003 3.12715 D54 -0.01162 0.00000 0.00000 0.00003 0.00003 -0.01159 D55 -0.00668 -0.00000 0.00000 -0.00001 -0.00001 -0.00669 D56 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D57 3.13205 -0.00000 0.00000 -0.00002 -0.00001 3.13204 D58 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00658 D59 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D60 -3.14014 0.00000 -0.00000 0.00001 0.00001 -3.14014 D61 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D62 -0.00152 -0.00000 0.00000 -0.00001 -0.00000 -0.00153 D63 0.00866 0.00000 -0.00000 0.00001 0.00001 0.00867 D64 -3.13324 0.00000 -0.00000 0.00001 0.00000 -3.13324 D65 -3.13475 0.00000 -0.00000 0.00001 0.00001 -3.13474 D66 0.00653 0.00000 -0.00000 0.00000 0.00000 0.00654 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.265718D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4358 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0761 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4759 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3233 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3884 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3924 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0167 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2549 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4937 -DE/DX = 0.0 ! ! R20 R(18,19) 1.3989 -DE/DX = 0.0 ! ! R21 R(18,23) 1.3994 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3894 -DE/DX = 0.0 ! ! R23 R(19,28) 1.0819 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3911 -DE/DX = 0.0 ! ! R25 R(20,27) 1.0834 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3926 -DE/DX = 0.0 ! ! R27 R(21,26) 1.0836 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3872 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.4813 -DE/DX = 0.0 ! ! A2 A(2,1,29) 119.2142 -DE/DX = 0.0 ! ! A3 A(16,1,29) 120.2372 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4458 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.7897 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.7573 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.307 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.9107 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.7821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5122 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0437 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.4435 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2216 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.0801 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7249 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1871 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.0873 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.183 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.0952 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.7206 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.5723 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2077 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.2071 -DE/DX = 0.0 ! ! A25 A(2,14,15) 105.3109 -DE/DX = 0.0 ! ! A26 A(1,16,17) 120.7984 -DE/DX = 0.0 ! ! A27 A(1,16,18) 120.8097 -DE/DX = 0.0 ! ! A28 A(17,16,18) 118.387 -DE/DX = 0.0 ! ! A29 A(16,18,19) 123.012 -DE/DX = 0.0 ! ! A30 A(16,18,23) 118.1565 -DE/DX = 0.0 ! ! A31 A(19,18,23) 118.8278 -DE/DX = 0.0 ! ! A32 A(18,19,20) 120.549 -DE/DX = 0.0 ! ! A33 A(18,19,28) 120.4973 -DE/DX = 0.0 ! ! A34 A(20,19,28) 118.9437 -DE/DX = 0.0 ! ! A35 A(19,20,21) 120.1021 -DE/DX = 0.0 ! ! A36 A(19,20,27) 119.7928 -DE/DX = 0.0 ! ! A37 A(21,20,27) 120.1049 -DE/DX = 0.0 ! ! A38 A(20,21,22) 119.8119 -DE/DX = 0.0 ! ! A39 A(20,21,26) 120.0483 -DE/DX = 0.0 ! ! A40 A(22,21,26) 120.1396 -DE/DX = 0.0 ! ! A41 A(21,22,23) 120.1024 -DE/DX = 0.0 ! ! A42 A(21,22,25) 120.0392 -DE/DX = 0.0 ! ! A43 A(23,22,25) 119.8584 -DE/DX = 0.0 ! ! A44 A(18,23,22) 120.6038 -DE/DX = 0.0 ! ! A45 A(18,23,24) 118.3965 -DE/DX = 0.0 ! ! A46 A(22,23,24) 120.9997 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.1713 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -0.1994 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -2.1483 -DE/DX = 0.0 ! ! D4 D(29,1,2,14) 176.8235 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 0.8046 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) 179.991 -DE/DX = 0.0 ! ! D7 D(29,1,16,17) -176.1878 -DE/DX = 0.0 ! ! D8 D(29,1,16,18) 2.9986 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 164.1337 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -16.0359 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -14.8937 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 164.9367 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -0.6264 -DE/DX = 0.0 ! ! D14 D(3,2,14,15) 178.4399 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.4277 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.2961 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.7365 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.5397 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.6622 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.6547 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.5064 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 178.1766 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4366 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6244 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.8435 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0955 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.105 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.7902 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.8338 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.1486 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.3348 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.2531 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9797 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4324 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.0246 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.7207 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.5649 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.8688 -DE/DX = 0.0 ! ! D39 D(1,16,18,19) 13.3069 -DE/DX = 0.0 ! ! D40 D(1,16,18,23) -167.398 -DE/DX = 0.0 ! ! D41 D(17,16,18,19) -167.4875 -DE/DX = 0.0 ! ! D42 D(17,16,18,23) 11.8076 -DE/DX = 0.0 ! ! D43 D(16,18,19,20) 179.4421 -DE/DX = 0.0 ! ! D44 D(16,18,19,28) 0.6055 -DE/DX = 0.0 ! ! D45 D(23,18,19,20) 0.1515 -DE/DX = 0.0 ! ! D46 D(23,18,19,28) -178.6851 -DE/DX = 0.0 ! ! D47 D(16,18,23,22) -179.8831 -DE/DX = 0.0 ! ! D48 D(16,18,23,24) 0.1342 -DE/DX = 0.0 ! ! D49 D(19,18,23,22) -0.5578 -DE/DX = 0.0 ! ! D50 D(19,18,23,24) 179.4595 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.3164 -DE/DX = 0.0 ! ! D52 D(18,19,20,27) -179.5204 -DE/DX = 0.0 ! ! D53 D(28,19,20,21) 179.1709 -DE/DX = 0.0 ! ! D54 D(28,19,20,27) -0.6659 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.383 -DE/DX = 0.0 ! ! D56 D(19,20,21,26) 179.7871 -DE/DX = 0.0 ! ! D57 D(27,20,21,22) 179.4533 -DE/DX = 0.0 ! ! D58 D(27,20,21,26) -0.3766 -DE/DX = 0.0 ! ! D59 D(20,21,22,23) -0.0212 -DE/DX = 0.0 ! ! D60 D(20,21,22,25) -179.917 -DE/DX = 0.0 ! ! D61 D(26,21,22,23) 179.8086 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -0.0872 -DE/DX = 0.0 ! ! D63 D(21,22,23,18) 0.4961 -DE/DX = 0.0 ! ! D64 D(21,22,23,24) -179.5216 -DE/DX = 0.0 ! ! D65 D(25,22,23,18) -179.6079 -DE/DX = 0.0 ! ! D66 D(25,22,23,24) 0.3744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008147 -0.070940 0.006174 2 6 0 -0.005611 -0.124042 1.381770 3 6 0 1.208218 -0.048073 2.217889 4 6 0 1.082334 0.223059 3.585877 5 6 0 2.208187 0.311855 4.393413 6 6 0 3.475314 0.122817 3.851409 7 6 0 3.610874 -0.158388 2.494475 8 6 0 2.488068 -0.243019 1.684167 9 1 0 2.610135 -0.482967 0.636126 10 1 0 4.593943 -0.318636 2.068490 11 1 0 4.353334 0.188882 4.482790 12 1 0 2.095872 0.528261 5.448984 13 1 0 0.095583 0.366856 4.003879 14 8 0 -1.138313 -0.230887 2.057642 15 1 0 -1.871082 -0.245023 1.353000 16 6 0 -1.243382 -0.134991 -0.722863 17 8 0 -2.340834 -0.225119 -0.120922 18 6 0 -1.254689 -0.077811 -2.215424 19 6 0 -0.102004 -0.232321 -2.992783 20 6 0 -0.173276 -0.181338 -4.379407 21 6 0 -1.396027 0.031250 -5.007845 22 6 0 -2.549909 0.184877 -4.243391 23 6 0 -2.480457 0.125676 -2.859207 24 1 0 -3.368791 0.235437 -2.251528 25 1 0 -3.504390 0.349279 -4.729060 26 1 0 -1.450066 0.074297 -6.089272 27 1 0 0.725960 -0.310305 -4.969748 28 1 0 0.856356 -0.412139 -2.524019 29 1 0 0.922565 0.067771 -0.515777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376622 0.000000 3 C 2.524232 1.475889 0.000000 4 C 3.753646 2.482377 1.400268 0.000000 5 C 4.930165 3.763098 2.421237 1.388360 0.000000 6 C 5.192097 4.275149 2.799521 2.409753 1.391084 7 C 4.392789 3.783947 2.421038 2.780319 2.407203 8 C 3.012700 2.514763 1.400314 2.410356 2.779610 9 H 2.724335 2.743526 2.157887 3.396127 3.861412 10 H 5.049131 4.654605 3.399802 3.863585 3.390371 11 H 6.255407 5.358606 3.882999 3.391911 2.150527 12 H 5.866013 4.624279 3.400009 2.142795 1.083363 13 H 4.022943 2.669584 2.144733 1.081240 2.148920 14 O 2.347632 1.323341 2.359090 2.733651 4.116972 15 H 2.305379 1.869611 3.204514 3.731958 5.118072 16 C 1.435759 2.441654 3.829611 4.909420 6.187833 17 O 2.341229 2.778771 4.254075 5.065502 6.431264 18 C 2.547433 3.808167 5.071594 6.261573 7.471283 19 C 3.004762 4.376954 5.376033 6.699910 7.758156 20 C 4.390077 5.763900 6.741706 8.073775 9.103679 21 C 5.203561 6.540990 7.681121 8.946012 10.072375 22 C 4.958306 6.181530 7.478363 8.630879 9.861540 23 C 3.789642 4.916615 6.278010 7.364922 8.638202 24 H 4.060174 4.963976 6.403521 7.340842 8.675469 25 H 5.901080 7.057459 8.403967 9.496955 10.763570 26 H 6.265356 7.611981 8.722980 10.002184 11.105221 27 H 5.035475 6.396223 7.208569 8.579638 9.500150 28 H 2.695489 4.010133 4.768862 6.146981 7.085370 29 H 1.076057 2.121081 2.750990 4.107701 5.080605 6 7 8 9 10 6 C 0.000000 7 C 1.392381 0.000000 8 C 2.409446 1.387247 0.000000 9 H 3.384310 2.135483 1.082065 0.000000 10 H 2.150584 1.083313 2.141992 2.452379 0.000000 11 H 1.083478 2.150637 3.390877 4.276324 2.478772 12 H 2.149300 3.390551 3.862969 4.944759 4.287812 13 H 3.391958 3.861534 3.387771 4.287998 4.944782 14 O 4.962687 4.769786 3.645582 4.016853 5.732938 15 H 5.912809 5.600207 4.371712 4.544428 6.504913 16 C 6.576970 5.823711 4.441755 4.100919 6.473001 17 O 7.051812 6.501352 5.155285 5.015147 7.272785 18 C 7.695430 6.772248 5.407618 4.819995 7.253717 19 C 7.730866 6.625777 5.346255 4.537345 6.904770 20 C 9.008388 7.846691 6.622197 5.744034 8.020012 21 C 10.110625 9.021631 7.742380 6.940329 9.277752 22 C 10.091231 9.136296 7.791036 7.133144 9.546097 23 C 8.972379 8.114611 6.742731 6.204992 8.632887 24 H 9.170622 8.449577 7.072582 6.678488 9.076050 25 H 11.063092 10.152052 8.797150 8.177119 10.594139 26 H 11.094092 9.967345 8.719859 7.875707 10.160390 27 H 9.249830 8.003776 6.883614 5.916566 8.031074 28 H 6.913118 5.730361 4.516627 3.614868 5.921945 29 H 5.058841 4.042248 2.717930 2.116149 4.506302 11 12 13 14 15 11 H 0.000000 12 H 2.478880 0.000000 13 H 4.288295 2.472961 0.000000 14 O 6.017952 4.747364 2.380680 0.000000 15 H 6.980489 5.754284 3.356983 1.016696 0.000000 16 C 7.650291 7.048561 4.938296 2.784141 2.171479 17 O 8.134953 7.160712 4.827064 2.488419 1.547097 18 C 8.739972 8.386699 6.379710 4.277390 3.625128 19 C 8.712728 8.756287 7.025050 5.155649 4.692081 20 C 9.958202 10.111865 8.405491 6.509174 5.978887 21 C 11.097394 11.035653 9.140498 7.075043 6.384540 22 C 11.126590 10.753758 8.663094 6.470585 5.653778 23 C 10.030434 9.493729 7.334582 5.109196 4.272170 24 H 10.246190 9.447019 7.151872 4.874570 3.932759 25 H 12.108994 11.618414 9.445864 7.210703 6.325531 26 H 12.060725 12.079367 10.215005 8.158586 7.461007 27 H 10.136937 10.541813 9.021192 7.270902 6.835644 28 H 7.854009 8.123393 6.618086 5.000317 4.743218 29 H 6.063870 6.096480 4.604415 3.310423 3.375593 16 17 18 19 20 16 C 0.000000 17 O 1.254933 0.000000 18 C 1.493699 2.363969 0.000000 19 C 2.542588 3.641427 1.398871 0.000000 20 C 3.810195 4.778589 2.421362 1.389391 0.000000 21 C 4.290921 4.984014 2.798121 2.409241 1.391132 22 C 3.768745 4.148078 2.420588 2.780344 2.408526 23 C 2.482391 2.764191 1.399418 2.408950 2.779991 24 H 2.644125 2.410039 2.137489 3.382330 3.861721 25 H 4.625612 4.787351 3.400283 3.863825 3.391184 26 H 5.374464 6.041880 3.881753 3.391096 2.149228 27 H 4.684557 5.737908 3.400488 2.144761 1.083402 28 H 2.780265 4.003982 2.159518 1.081910 2.134450 29 H 2.185252 3.300222 2.765941 2.697286 4.023749 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408640 1.387189 0.000000 24 H 3.395699 2.154215 1.081878 0.000000 25 H 2.150361 1.083484 2.143546 2.483851 0.000000 26 H 1.083632 2.151548 3.390821 4.293688 2.479120 27 H 2.149638 3.391772 3.863363 4.945053 4.288221 28 H 3.382191 3.862034 3.396457 4.283162 4.945510 29 H 5.055282 5.095772 4.132260 4.632135 6.117919 26 27 28 29 26 H 0.000000 27 H 2.477165 0.000000 28 H 4.274019 2.451319 0.000000 29 H 6.057497 4.474310 2.065849 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003886 -0.082396 -0.028492 2 6 0 1.209197 -0.742848 -0.106711 3 6 0 2.528117 -0.085339 -0.026823 4 6 0 3.667469 -0.861921 0.217200 5 6 0 4.918983 -0.267935 0.309040 6 6 0 5.054676 1.107357 0.150064 7 6 0 3.929591 1.887305 -0.104077 8 6 0 2.677156 1.297230 -0.191654 9 1 0 1.816381 1.915352 -0.410417 10 1 0 4.029949 2.957247 -0.240897 11 1 0 6.032077 1.569886 0.218475 12 1 0 5.790863 -0.880618 0.504284 13 1 0 3.558205 -1.930860 0.337662 14 8 0 1.253160 -2.058329 -0.243851 15 1 0 0.282183 -2.359509 -0.256705 16 6 0 -1.231504 -0.810598 -0.098765 17 8 0 -1.235117 -2.059916 -0.217280 18 6 0 -2.543436 -0.101469 -0.014466 19 6 0 -2.668804 1.286425 -0.136431 20 6 0 -3.916982 1.892065 -0.061217 21 6 0 -5.055939 1.119959 0.143425 22 6 0 -4.942456 -0.262734 0.264724 23 6 0 -3.697363 -0.868604 0.181310 24 1 0 -3.593297 -1.942143 0.265836 25 1 0 -5.827258 -0.867766 0.422834 26 1 0 -6.028617 1.593577 0.205393 27 1 0 -4.000761 2.967218 -0.165086 28 1 0 -1.797061 1.903362 -0.309582 29 1 0 -0.002568 0.981227 0.134486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346715 0.2008323 0.1754627 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15491 -19.11375 -10.26865 -10.26488 -10.20124 Alpha occ. eigenvalues -- -10.19402 -10.19309 -10.19137 -10.19127 -10.18963 Alpha occ. eigenvalues -- -10.18905 -10.18865 -10.18787 -10.18666 -10.18477 Alpha occ. eigenvalues -- -10.18343 -10.17216 -1.08519 -1.03544 -0.87938 Alpha occ. eigenvalues -- -0.87363 -0.80564 -0.77914 -0.76700 -0.76277 Alpha occ. eigenvalues -- -0.75140 -0.67276 -0.64706 -0.62476 -0.61838 Alpha occ. eigenvalues -- -0.59298 -0.57751 -0.54542 -0.52887 -0.49942 Alpha occ. eigenvalues -- -0.49255 -0.48049 -0.46778 -0.46543 -0.44773 Alpha occ. eigenvalues -- -0.44283 -0.44036 -0.43699 -0.43589 -0.43075 Alpha occ. eigenvalues -- -0.40561 -0.38518 -0.38119 -0.37181 -0.36987 Alpha occ. eigenvalues -- -0.36740 -0.35901 -0.35480 -0.28658 -0.27427 Alpha occ. eigenvalues -- -0.27284 -0.27182 -0.26715 -0.24064 Alpha virt. eigenvalues -- -0.08833 -0.04307 -0.02774 -0.02446 -0.00727 Alpha virt. eigenvalues -- 0.00295 0.01304 0.01383 0.02189 0.02469 Alpha virt. eigenvalues -- 0.03679 0.03765 0.03971 0.04667 0.05431 Alpha virt. eigenvalues -- 0.05662 0.05690 0.06341 0.06474 0.07715 Alpha virt. eigenvalues -- 0.08099 0.08542 0.08673 0.08847 0.09037 Alpha virt. eigenvalues -- 0.10241 0.11201 0.11567 0.11750 0.12610 Alpha virt. eigenvalues -- 0.12936 0.13119 0.13361 0.13899 0.14073 Alpha virt. eigenvalues -- 0.14459 0.15039 0.15158 0.15405 0.15704 Alpha virt. eigenvalues -- 0.15945 0.16274 0.16558 0.16918 0.17550 Alpha virt. eigenvalues -- 0.17959 0.18646 0.18867 0.18961 0.19260 Alpha virt. eigenvalues -- 0.19400 0.19717 0.19803 0.20218 0.20424 Alpha virt. eigenvalues -- 0.21047 0.21393 0.21560 0.22030 0.22443 Alpha virt. eigenvalues -- 0.22623 0.23207 0.23347 0.23659 0.23881 Alpha virt. eigenvalues -- 0.24575 0.24992 0.25696 0.26017 0.26188 Alpha virt. eigenvalues -- 0.26543 0.27535 0.27674 0.28230 0.28759 Alpha virt. eigenvalues -- 0.29210 0.29624 0.29911 0.30360 0.30629 Alpha virt. eigenvalues -- 0.31411 0.31653 0.32641 0.32810 0.33870 Alpha virt. eigenvalues -- 0.34126 0.34623 0.34849 0.35162 0.36121 Alpha virt. eigenvalues -- 0.37112 0.37998 0.38817 0.39230 0.40197 Alpha virt. eigenvalues -- 0.41191 0.41764 0.43251 0.45548 0.46726 Alpha virt. eigenvalues -- 0.47588 0.48226 0.48390 0.48756 0.49561 Alpha virt. eigenvalues -- 0.50163 0.50495 0.50848 0.51406 0.51507 Alpha virt. eigenvalues -- 0.52238 0.52810 0.53341 0.53483 0.53766 Alpha virt. eigenvalues -- 0.54631 0.55301 0.55613 0.55714 0.56034 Alpha virt. eigenvalues -- 0.57357 0.57708 0.58516 0.59371 0.59667 Alpha virt. eigenvalues -- 0.59896 0.60253 0.60850 0.61180 0.62747 Alpha virt. eigenvalues -- 0.62925 0.63079 0.63596 0.64065 0.64427 Alpha virt. eigenvalues -- 0.64633 0.65018 0.66259 0.67328 0.68284 Alpha virt. eigenvalues -- 0.68870 0.69547 0.69774 0.70552 0.70738 Alpha virt. eigenvalues -- 0.71152 0.71677 0.71868 0.72611 0.74266 Alpha virt. eigenvalues -- 0.75359 0.75759 0.75881 0.76585 0.76903 Alpha virt. eigenvalues -- 0.77508 0.77976 0.78663 0.78879 0.79515 Alpha virt. eigenvalues -- 0.80051 0.80274 0.80678 0.81051 0.81200 Alpha virt. eigenvalues -- 0.82385 0.82803 0.83124 0.83780 0.84443 Alpha virt. eigenvalues -- 0.84572 0.85951 0.86709 0.87372 0.87629 Alpha virt. eigenvalues -- 0.87862 0.88780 0.89443 0.91655 0.92121 Alpha virt. eigenvalues -- 0.94046 0.97491 0.98103 0.98791 1.00911 Alpha virt. eigenvalues -- 1.02161 1.02490 1.03184 1.04616 1.06082 Alpha virt. eigenvalues -- 1.06706 1.07185 1.08356 1.10191 1.10810 Alpha virt. eigenvalues -- 1.11807 1.13347 1.14781 1.15092 1.16933 Alpha virt. eigenvalues -- 1.17473 1.18236 1.18490 1.18680 1.19549 Alpha virt. eigenvalues -- 1.20378 1.21292 1.22566 1.23228 1.24428 Alpha virt. eigenvalues -- 1.25227 1.26877 1.27738 1.28524 1.29436 Alpha virt. eigenvalues -- 1.31432 1.31799 1.32221 1.32711 1.33005 Alpha virt. eigenvalues -- 1.33157 1.33730 1.34114 1.34554 1.35025 Alpha virt. eigenvalues -- 1.36607 1.37397 1.38306 1.38483 1.40670 Alpha virt. eigenvalues -- 1.44455 1.46446 1.46561 1.47818 1.48201 Alpha virt. eigenvalues -- 1.49466 1.50872 1.51603 1.52546 1.54697 Alpha virt. eigenvalues -- 1.55368 1.56457 1.56862 1.57915 1.60115 Alpha virt. eigenvalues -- 1.61632 1.62839 1.63858 1.64311 1.66166 Alpha virt. eigenvalues -- 1.66734 1.68117 1.69075 1.71434 1.73212 Alpha virt. eigenvalues -- 1.75484 1.75612 1.77192 1.77617 1.79056 Alpha virt. eigenvalues -- 1.80765 1.82810 1.84139 1.89224 1.91231 Alpha virt. eigenvalues -- 1.91918 1.94121 1.94563 1.96801 1.99028 Alpha virt. eigenvalues -- 1.99679 2.03578 2.08590 2.12092 2.14868 Alpha virt. eigenvalues -- 2.15450 2.17837 2.18550 2.22389 2.23507 Alpha virt. eigenvalues -- 2.27025 2.31909 2.33556 2.34016 2.34212 Alpha virt. eigenvalues -- 2.39203 2.39234 2.42108 2.51875 2.56109 Alpha virt. eigenvalues -- 2.57574 2.58932 2.60915 2.61834 2.63754 Alpha virt. eigenvalues -- 2.64046 2.64280 2.65592 2.65831 2.66339 Alpha virt. eigenvalues -- 2.68312 2.71175 2.72339 2.73297 2.74495 Alpha virt. eigenvalues -- 2.75379 2.75843 2.76173 2.76351 2.76722 Alpha virt. eigenvalues -- 2.79754 2.80832 2.81968 2.83116 2.83253 Alpha virt. eigenvalues -- 2.83338 2.83590 2.86052 2.87618 2.89328 Alpha virt. eigenvalues -- 2.90275 2.91766 2.95388 2.97000 2.97418 Alpha virt. eigenvalues -- 2.98599 2.99583 3.02801 3.06588 3.07913 Alpha virt. eigenvalues -- 3.08621 3.09936 3.10515 3.11335 3.11823 Alpha virt. eigenvalues -- 3.12582 3.12988 3.14305 3.15120 3.18060 Alpha virt. eigenvalues -- 3.19705 3.20856 3.21011 3.23654 3.24667 Alpha virt. eigenvalues -- 3.26205 3.28072 3.28232 3.28774 3.28989 Alpha virt. eigenvalues -- 3.29484 3.29716 3.30661 3.31713 3.32762 Alpha virt. eigenvalues -- 3.34466 3.36412 3.36512 3.39079 3.40749 Alpha virt. eigenvalues -- 3.41100 3.42537 3.43245 3.44417 3.46391 Alpha virt. eigenvalues -- 3.46674 3.47832 3.48136 3.49900 3.50331 Alpha virt. eigenvalues -- 3.50932 3.53479 3.54987 3.56222 3.57332 Alpha virt. eigenvalues -- 3.57845 3.58053 3.58577 3.58766 3.59189 Alpha virt. eigenvalues -- 3.60490 3.60943 3.62296 3.62915 3.63501 Alpha virt. eigenvalues -- 3.64740 3.66055 3.67810 3.68218 3.70175 Alpha virt. eigenvalues -- 3.71150 3.73473 3.74219 3.75692 3.75891 Alpha virt. eigenvalues -- 3.76134 3.76430 3.77528 3.79071 3.81436 Alpha virt. eigenvalues -- 3.82380 3.83659 3.86011 3.86992 3.87751 Alpha virt. eigenvalues -- 3.90856 3.91264 3.91642 3.92389 3.94020 Alpha virt. eigenvalues -- 3.94650 3.94964 3.97120 3.98047 3.98271 Alpha virt. eigenvalues -- 4.05392 4.07872 4.11869 4.12539 4.14635 Alpha virt. eigenvalues -- 4.15213 4.20565 4.23062 4.43962 4.48842 Alpha virt. eigenvalues -- 4.53330 4.53424 4.59779 4.62337 4.67298 Alpha virt. eigenvalues -- 4.74864 4.81794 4.82333 4.91195 5.02346 Alpha virt. eigenvalues -- 5.09669 5.14090 5.29129 5.29739 5.43425 Alpha virt. eigenvalues -- 5.65773 5.93827 6.10053 6.80254 6.91152 Alpha virt. eigenvalues -- 6.97412 7.04391 7.04850 7.09149 7.29410 Alpha virt. eigenvalues -- 7.33260 7.35107 7.49735 23.65664 23.69675 Alpha virt. eigenvalues -- 23.91999 23.94339 23.99244 24.00114 24.03137 Alpha virt. eigenvalues -- 24.05242 24.06488 24.12552 24.13395 24.13969 Alpha virt. eigenvalues -- 24.16022 24.19513 24.24306 50.01421 50.09052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.025572 -1.014582 -2.711669 -0.163781 -0.669165 0.039555 2 C -1.014582 10.044358 0.884404 -0.227198 -0.114751 -0.120475 3 C -2.711669 0.884404 7.885699 0.124808 0.600295 -0.442292 4 C -0.163781 -0.227198 0.124808 10.041924 -2.196198 0.399559 5 C -0.669165 -0.114751 0.600295 -2.196198 7.630558 0.196075 6 C 0.039555 -0.120475 -0.442292 0.399559 0.196075 5.348489 7 C -0.223232 0.333328 0.047465 -1.200250 0.911552 -0.017221 8 C 0.670806 0.436745 -0.668287 -1.034718 -0.555908 0.322198 9 H 0.011184 -0.003998 -0.066164 0.021266 -0.010813 0.025067 10 H 0.000430 0.001162 0.028454 -0.001590 0.016901 -0.066835 11 H -0.000071 -0.000188 0.000477 0.023751 -0.068479 0.426984 12 H 0.000668 0.006006 0.016311 -0.034700 0.412032 -0.074253 13 H 0.009128 -0.018342 -0.061077 0.437251 -0.063551 0.029539 14 O -0.075840 0.354176 -0.120536 0.001618 0.047404 -0.003023 15 H 0.055877 -0.059344 -0.017604 0.000752 -0.005104 -0.000659 16 C -0.160836 -3.813307 -0.326084 -0.301923 0.038699 -0.006286 17 O 0.044789 -0.184266 -0.051676 -0.008174 0.005121 -0.000398 18 C -2.498031 0.126993 -0.019605 -0.122799 0.060801 -0.011795 19 C 1.004122 0.152147 0.132902 0.062813 -0.017059 0.003960 20 C -0.452740 -0.299799 -0.057156 0.000617 -0.005806 0.003040 21 C 0.044408 -0.014667 -0.005002 -0.000478 0.000211 -0.000115 22 C -0.610437 0.036535 0.030005 0.000293 -0.000178 0.000223 23 C -0.368047 -0.685819 -0.165384 -0.044520 0.004156 -0.001274 24 H 0.013637 0.000266 0.000070 -0.000075 -0.000018 0.000003 25 H 0.000722 0.000000 -0.000005 0.000001 0.000000 -0.000000 26 H 0.000122 -0.000025 0.000012 0.000000 -0.000000 0.000000 27 H 0.001817 0.000395 0.000106 0.000003 -0.000001 0.000001 28 H 0.019721 -0.007302 -0.011639 -0.002542 -0.000095 -0.000053 29 H 0.265428 -0.052364 0.008039 0.002273 0.006734 -0.002708 7 8 9 10 11 12 1 C -0.223232 0.670806 0.011184 0.000430 -0.000071 0.000668 2 C 0.333328 0.436745 -0.003998 0.001162 -0.000188 0.006006 3 C 0.047465 -0.668287 -0.066164 0.028454 0.000477 0.016311 4 C -1.200250 -1.034718 0.021266 -0.001590 0.023751 -0.034700 5 C 0.911552 -0.555908 -0.010813 0.016901 -0.068479 0.412032 6 C -0.017221 0.322198 0.025067 -0.066835 0.426984 -0.074253 7 C 8.760815 -2.344764 -0.085340 0.394441 -0.058448 0.021114 8 C -2.344764 9.589573 0.440987 -0.035126 0.013072 -0.009192 9 H -0.085340 0.440987 0.593434 -0.006370 -0.000428 0.000111 10 H 0.394441 -0.035126 -0.006370 0.586324 -0.005559 -0.000399 11 H -0.058448 0.013072 -0.000428 -0.005559 0.584418 -0.005694 12 H 0.021114 -0.009192 0.000111 -0.000399 -0.005694 0.583384 13 H -0.008732 0.017337 -0.000427 0.000087 -0.000355 -0.005714 14 O -0.035163 -0.087837 -0.000249 0.000033 0.000011 0.000070 15 H 0.004761 0.001977 0.000109 -0.000000 0.000000 0.000002 16 C -0.176783 -0.143339 -0.006506 0.000187 -0.000043 -0.000062 17 O 0.004526 0.020051 0.000042 0.000001 -0.000000 0.000001 18 C 0.008117 0.112734 -0.009833 0.000091 0.000010 -0.000013 19 C -0.008263 -0.112040 0.003498 -0.000071 -0.000006 0.000000 20 C 0.008225 0.000707 0.003790 -0.000018 -0.000001 0.000000 21 C 0.002880 0.001569 -0.000073 0.000000 0.000000 -0.000000 22 C -0.005102 -0.008873 -0.000067 -0.000000 -0.000000 0.000000 23 C 0.006620 0.057934 -0.001555 0.000003 0.000000 0.000001 24 H -0.000034 -0.000080 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000027 -0.000082 -0.000002 0.000000 -0.000000 -0.000000 28 H 0.004329 0.005945 0.000159 -0.000002 0.000000 -0.000000 29 H 0.005969 -0.012706 0.002960 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.009128 -0.075840 0.055877 -0.160836 0.044789 -2.498031 2 C -0.018342 0.354176 -0.059344 -3.813307 -0.184266 0.126993 3 C -0.061077 -0.120536 -0.017604 -0.326084 -0.051676 -0.019605 4 C 0.437251 0.001618 0.000752 -0.301923 -0.008174 -0.122799 5 C -0.063551 0.047404 -0.005104 0.038699 0.005121 0.060801 6 C 0.029539 -0.003023 -0.000659 -0.006286 -0.000398 -0.011795 7 C -0.008732 -0.035163 0.004761 -0.176783 0.004526 0.008117 8 C 0.017337 -0.087837 0.001977 -0.143339 0.020051 0.112734 9 H -0.000427 -0.000249 0.000109 -0.006506 0.000042 -0.009833 10 H 0.000087 0.000033 -0.000000 0.000187 0.000001 0.000091 11 H -0.000355 0.000011 0.000000 -0.000043 -0.000000 0.000010 12 H -0.005714 0.000070 0.000002 -0.000062 0.000001 -0.000013 13 H 0.542194 0.005622 -0.000897 -0.000149 0.000231 0.000148 14 O 0.005622 8.254187 0.220304 -0.017856 -0.017212 -0.007110 15 H -0.000897 0.220304 0.267335 -0.003929 0.090199 -0.002293 16 C -0.000149 -0.017856 -0.003929 10.258104 0.411132 -0.244272 17 O 0.000231 -0.017212 0.090199 0.411132 8.384448 -0.003268 18 C 0.000148 -0.007110 -0.002293 -0.244272 -0.003268 8.242845 19 C -0.000162 0.022058 -0.001861 0.473679 -0.133621 -1.115016 20 C -0.000031 0.001558 0.002074 0.703356 -0.044731 -0.109625 21 C 0.000002 0.000163 -0.000008 -0.157980 -0.002332 -0.414559 22 C -0.000009 0.003220 -0.004595 0.020854 0.014324 0.349052 23 C 0.000028 -0.009998 0.011197 -0.484502 0.038831 0.752583 24 H -0.000000 0.000280 -0.000432 -0.006632 0.007356 -0.045868 25 H -0.000000 0.000001 -0.000000 0.005821 0.000112 0.016969 26 H -0.000000 -0.000000 0.000000 0.000181 0.000009 0.000699 27 H -0.000000 0.000001 -0.000000 0.002258 0.000019 0.023999 28 H -0.000000 -0.000049 0.000016 -0.013964 -0.000038 -0.063378 29 H 0.000048 0.010363 -0.000980 0.011885 0.007222 0.064482 19 20 21 22 23 24 1 C 1.004122 -0.452740 0.044408 -0.610437 -0.368047 0.013637 2 C 0.152147 -0.299799 -0.014667 0.036535 -0.685819 0.000266 3 C 0.132902 -0.057156 -0.005002 0.030005 -0.165384 0.000070 4 C 0.062813 0.000617 -0.000478 0.000293 -0.044520 -0.000075 5 C -0.017059 -0.005806 0.000211 -0.000178 0.004156 -0.000018 6 C 0.003960 0.003040 -0.000115 0.000223 -0.001274 0.000003 7 C -0.008263 0.008225 0.002880 -0.005102 0.006620 -0.000034 8 C -0.112040 0.000707 0.001569 -0.008873 0.057934 -0.000080 9 H 0.003498 0.003790 -0.000073 -0.000067 -0.001555 -0.000000 10 H -0.000071 -0.000018 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000006 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000162 -0.000031 0.000002 -0.000009 0.000028 -0.000000 14 O 0.022058 0.001558 0.000163 0.003220 -0.009998 0.000280 15 H -0.001861 0.002074 -0.000008 -0.004595 0.011197 -0.000432 16 C 0.473679 0.703356 -0.157980 0.020854 -0.484502 -0.006632 17 O -0.133621 -0.044731 -0.002332 0.014324 0.038831 0.007356 18 C -1.115016 -0.109625 -0.414559 0.349052 0.752583 -0.045868 19 C 9.728879 -2.244484 0.232747 -0.440615 -1.483872 0.031513 20 C -2.244484 8.587320 0.120259 0.675407 -0.748493 -0.011320 21 C 0.232747 0.120259 5.293636 0.223333 0.387479 0.026864 22 C -0.440615 0.675407 0.223333 6.984736 -1.339217 -0.081417 23 C -1.483872 -0.748493 0.387479 -1.339217 9.359363 0.413945 24 H 0.031513 -0.011320 0.026864 -0.081417 0.413945 0.536418 25 H -0.007165 0.019503 -0.075040 0.414152 -0.037837 -0.005540 26 H 0.014249 -0.057454 0.425945 -0.066094 0.018769 -0.000342 27 H -0.030450 0.390414 -0.065011 0.017293 -0.003238 0.000092 28 H 0.456759 -0.110707 0.025660 -0.010020 0.025110 -0.000419 29 H -0.024409 0.006676 -0.001719 0.002574 0.014590 -0.000000 25 26 27 28 29 1 C 0.000722 0.000122 0.001817 0.019721 0.265428 2 C 0.000000 -0.000025 0.000395 -0.007302 -0.052364 3 C -0.000005 0.000012 0.000106 -0.011639 0.008039 4 C 0.000001 0.000000 0.000003 -0.002542 0.002273 5 C 0.000000 -0.000000 -0.000001 -0.000095 0.006734 6 C -0.000000 0.000000 0.000001 -0.000053 -0.002708 7 C 0.000000 -0.000001 -0.000027 0.004329 0.005969 8 C -0.000000 -0.000007 -0.000082 0.005945 -0.012706 9 H -0.000000 0.000000 -0.000002 0.000159 0.002960 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000048 14 O 0.000001 -0.000000 0.000001 -0.000049 0.010363 15 H -0.000000 0.000000 -0.000000 0.000016 -0.000980 16 C 0.005821 0.000181 0.002258 -0.013964 0.011885 17 O 0.000112 0.000009 0.000019 -0.000038 0.007222 18 C 0.016969 0.000699 0.023999 -0.063378 0.064482 19 C -0.007165 0.014249 -0.030450 0.456759 -0.024409 20 C 0.019503 -0.057454 0.390414 -0.110707 0.006676 21 C -0.075040 0.425945 -0.065011 0.025660 -0.001719 22 C 0.414152 -0.066094 0.017293 -0.010020 0.002574 23 C -0.037837 0.018769 -0.003238 0.025110 0.014590 24 H -0.005540 -0.000342 0.000092 -0.000419 -0.000000 25 H 0.584898 -0.005691 -0.000401 0.000118 -0.000000 26 H -0.005691 0.585977 -0.005594 -0.000445 -0.000001 27 H -0.000401 -0.005594 0.588309 -0.006197 -0.000025 28 H 0.000118 -0.000445 -0.006197 0.602580 0.000867 29 H -0.000000 -0.000001 -0.000025 0.000867 0.609862 Mulliken charges: 1 1 C -0.259555 2 C 0.239914 3 C 0.965134 4 C 0.222018 5 C -0.223415 6 C -0.047303 7 C -0.350780 8 C -0.678673 9 H 0.089220 10 H 0.087848 11 H 0.090550 12 H 0.090325 13 H 0.117834 14 O -0.546194 15 H 0.443101 16 C -0.061704 17 O -0.582699 18 C 0.907945 19 C -0.700229 20 C -0.380581 21 C -0.048171 22 C -0.205376 23 C 0.283147 24 H 0.121734 25 H 0.089382 26 H 0.089691 27 H 0.086320 28 H 0.085586 29 H 0.074932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184623 2 C 0.239914 3 C 0.965134 4 C 0.339851 5 C -0.133090 6 C 0.043247 7 C -0.262932 8 C -0.589453 14 O -0.103093 16 C -0.061704 17 O -0.582699 18 C 0.907945 19 C -0.614643 20 C -0.294261 21 C 0.041520 22 C -0.115994 23 C 0.404881 Electronic spatial extent (au): = 5809.2205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4962 Y= 3.2834 Z= 0.4409 Tot= 3.3499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1543 YY= -95.9540 ZZ= -105.3932 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0129 YY= -2.7868 ZZ= -12.2261 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9974 YYY= 11.5997 ZZZ= -3.1900 XYY= 3.6714 XXY= 10.9538 XXZ= 16.2316 XZZ= 0.4231 YZZ= -9.8231 YYZ= -0.1054 XYZ= -0.7887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5970.6811 YYYY= -1034.5435 ZZZZ= -144.2979 XXXY= 3.7973 XXXZ= 8.2537 YYYX= -7.3514 YYYZ= -13.2742 ZZZX= 0.0986 ZZZY= 3.9758 XXYY= -1214.1265 XXZZ= -1298.2084 YYZZ= -216.1227 XXYZ= -25.1497 YYXZ= -1.3498 ZZXY= 0.0924 N-N= 1.046827723952D+03 E-N=-3.792222560539D+03 KE= 7.265218523324D+02 B after Tr= 0.002499 0.048820 -0.001674 Rot= 0.999890 0.007258 0.000151 0.012942 Ang= 1.70 deg. Final structure in terms of initial Z-matrix: C C,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 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 C,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 C,16,B17,1,A16,2,D15,0 C,18,B18,16,A17,1,D16,0 C,19,B19,18,A18,16,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,18,B22,16,A21,1,D20,0 H,23,B23,18,A22,16,D21,0 H,22,B24,23,A23,18,D22,0 H,21,B25,22,A24,23,D23,0 H,20,B26,21,A25,22,D24,0 H,19,B27,18,A26,16,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.37662215 B2=1.47588897 B3=1.4002679 B4=1.38835963 B5=1.39108399 B6=1.39238059 B7=1.40031387 B8=1.08206523 B9=1.08331298 B10=1.08347837 B11=1.08336315 B12=1.08124031 B13=1.32334135 B14=1.01669603 B15=1.43575933 B16=1.25493276 B17=1.49369881 B18=1.39887128 B19=1.38939053 B20=1.39113235 B21=1.39263524 B22=1.39941801 B23=1.08187776 B24=1.08348375 B25=1.08363175 B26=1.08340244 B27=1.08190967 B28=1.07605686 A1=124.44578443 A2=119.30701812 A3=120.5121566 A4=120.22164188 A5=119.72486498 A6=118.78211454 A7=120.20765767 A8=119.72056247 A9=120.18713332 A10=120.08013345 A11=120.44352442 A12=114.75734098 A13=105.31092549 A14=120.48126059 A15=120.7984241 A16=120.80974741 A17=123.01203744 A18=120.5489998 A19=120.10207734 A20=119.81190578 A21=118.15653297 A22=118.39650611 A23=119.85840084 A24=120.1396046 A25=120.10491378 A26=120.4972881 A27=119.21424358 D1=164.13365501 D2=-179.42774693 D3=-0.43660705 D4=-0.10496002 D5=0.7364513 D6=178.17660239 D7=179.56487113 D8=-179.79018108 D9=179.83378487 D10=179.84347088 D11=-14.89373421 D12=178.43992533 D13=-179.17127571 D14=0.80458134 D15=179.9909614 D16=13.30686136 D17=179.44208527 D18=0.31644184 D19=-0.38301855 D20=-167.39803932 D21=0.13416695 D22=-179.60793471 D23=179.80855848 D24=179.45334016 D25=0.60545342 D26=-2.14834427 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H12O2 C1 keto-enol\\0,1\C,-0.0081469835,-0.0709404483,0.0061743416\C,-0.005 6112387,-0.124041723,1.3817696207\C,1.2082178074,-0.0480727602,2.21788 92464\C,1.0823342778,0.2230593382,3.5858771578\C,2.2081867562,0.311855 1741,4.3934128962\C,3.4753139926,0.1228168549,3.8514094278\C,3.6108737 098,-0.1583875699,2.4944748882\C,2.4880677837,-0.2430188065,1.68416739 82\H,2.6101345465,-0.4829668452,0.6361264649\H,4.5939426146,-0.3186356 1,2.068490028\H,4.3533341112,0.1888822739,4.4827899916\H,2.0958719273, 0.5282611787,5.4489836158\H,0.0955832643,0.3668562948,4.0038789348\O,- 1.1383131053,-0.2308873852,2.0576415056\H,-1.8710823162,-0.2450232265, 1.3529995612\C,-1.2433824629,-0.1349913745,-0.7228631293\O,-2.34083424 3,-0.225119397,-0.1209223094\C,-1.2546887033,-0.0778110421,-2.21542425 43\C,-0.102004147,-0.2323209611,-2.9927825016\C,-0.1732761147,-0.18133 82953,-4.3794068668\C,-1.396027488,0.0312504279,-5.0078448641\C,-2.549 9085299,0.184877042,-4.2433906067\C,-2.4804569378,0.1256757217,-2.8592 069331\H,-3.368791159,0.2354373148,-2.2515275902\H,-3.5043895777,0.349 2785527,-4.7290603522\H,-1.450066331,0.0742971136,-6.0892719541\H,0.72 59603357,-0.3103048461,-4.9697476937\H,0.85635611,-0.4121393888,-2.524 0187229\H,0.9225647598,0.0677707704,-0.5157770132\\Version=ES64L-G16Re vC.01\State=1-A\HF=-729.4958594\RMSD=3.913e-09\RMSF=6.251e-06\Dipole=1 .2280462,0.1456873,-0.455668\Quadrupole=0.4064314,-8.9928963,8.5864649 ,-1.7525469,5.2968787,1.2711118\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 5 hours 22 minutes 16.4 seconds. Elapsed time: 0 days 5 hours 23 minutes 15.4 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 01:52:27 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/123011/Gau-1400606.chk" --------------------- C15H12O2 C1 keto-enol --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0081469835,-0.0709404483,0.0061743416 C,0,-0.0056112387,-0.124041723,1.3817696207 C,0,1.2082178074,-0.0480727602,2.2178892464 C,0,1.0823342778,0.2230593382,3.5858771578 C,0,2.2081867562,0.3118551741,4.3934128962 C,0,3.4753139926,0.1228168549,3.8514094278 C,0,3.6108737098,-0.1583875699,2.4944748882 C,0,2.4880677837,-0.2430188065,1.6841673982 H,0,2.6101345465,-0.4829668452,0.6361264649 H,0,4.5939426146,-0.31863561,2.068490028 H,0,4.3533341112,0.1888822739,4.4827899916 H,0,2.0958719273,0.5282611787,5.4489836158 H,0,0.0955832643,0.3668562948,4.0038789348 O,0,-1.1383131053,-0.2308873852,2.0576415056 H,0,-1.8710823162,-0.2450232265,1.3529995612 C,0,-1.2433824629,-0.1349913745,-0.7228631293 O,0,-2.340834243,-0.225119397,-0.1209223094 C,0,-1.2546887033,-0.0778110421,-2.2154242543 C,0,-0.102004147,-0.2323209611,-2.9927825016 C,0,-0.1732761147,-0.1813382953,-4.3794068668 C,0,-1.396027488,0.0312504279,-5.0078448641 C,0,-2.5499085299,0.184877042,-4.2433906067 C,0,-2.4804569378,0.1256757217,-2.8592069331 H,0,-3.368791159,0.2354373148,-2.2515275902 H,0,-3.5043895777,0.3492785527,-4.7290603522 H,0,-1.450066331,0.0742971136,-6.0892719541 H,0,0.7259603357,-0.3103048461,-4.9697476937 H,0,0.85635611,-0.4121393888,-2.5240187229 H,0,0.9225647598,0.0677707704,-0.5157770132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4358 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0761 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4759 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3233 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4003 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4003 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3924 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3872 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0167 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.2549 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4937 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.3989 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3894 calculate D2E/DX2 analytically ! ! R23 R(19,28) 1.0819 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3911 calculate D2E/DX2 analytically ! ! R25 R(20,27) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3926 calculate D2E/DX2 analytically ! ! R27 R(21,26) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.3872 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.0835 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 120.4813 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 119.2142 calculate D2E/DX2 analytically ! ! A3 A(16,1,29) 120.2372 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4458 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.7897 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 114.7573 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.307 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.9107 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.7821 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.0437 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.4435 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2216 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6982 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.0801 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.7249 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.1871 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.0873 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.183 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.0952 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.7206 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.5723 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 120.2077 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.2071 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 105.3109 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 120.7984 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 120.8097 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 118.387 calculate D2E/DX2 analytically ! ! A29 A(16,18,19) 123.012 calculate D2E/DX2 analytically ! ! A30 A(16,18,23) 118.1565 calculate D2E/DX2 analytically ! ! A31 A(19,18,23) 118.8278 calculate D2E/DX2 analytically ! ! A32 A(18,19,20) 120.549 calculate D2E/DX2 analytically ! ! A33 A(18,19,28) 120.4973 calculate D2E/DX2 analytically ! ! A34 A(20,19,28) 118.9437 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 120.1021 calculate D2E/DX2 analytically ! ! A36 A(19,20,27) 119.7928 calculate D2E/DX2 analytically ! ! A37 A(21,20,27) 120.1049 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 119.8119 calculate D2E/DX2 analytically ! ! A39 A(20,21,26) 120.0483 calculate D2E/DX2 analytically ! ! A40 A(22,21,26) 120.1396 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 120.1024 calculate D2E/DX2 analytically ! ! A42 A(21,22,25) 120.0392 calculate D2E/DX2 analytically ! ! A43 A(23,22,25) 119.8584 calculate D2E/DX2 analytically ! ! A44 A(18,23,22) 120.6038 calculate D2E/DX2 analytically ! ! A45 A(18,23,24) 118.3965 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 120.9997 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -179.1713 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -0.1994 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -2.1483 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,14) 176.8235 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 0.8046 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) 179.991 calculate D2E/DX2 analytically ! ! D7 D(29,1,16,17) -176.1878 calculate D2E/DX2 analytically ! ! D8 D(29,1,16,18) 2.9986 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 164.1337 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -16.0359 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -14.8937 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,8) 164.9367 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -0.6264 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,15) 178.4399 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -179.4277 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.2961 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.7365 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -179.5397 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 179.6622 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -1.6547 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.5064 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 178.1766 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4366 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6244 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 179.8435 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) -0.0955 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.105 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -179.7902 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.8338 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.1486 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.3348 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.2531 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -179.9797 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) 0.4324 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -0.0246 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -178.7207 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 179.5649 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.8688 calculate D2E/DX2 analytically ! ! D39 D(1,16,18,19) 13.3069 calculate D2E/DX2 analytically ! ! D40 D(1,16,18,23) -167.398 calculate D2E/DX2 analytically ! ! D41 D(17,16,18,19) -167.4875 calculate D2E/DX2 analytically ! ! D42 D(17,16,18,23) 11.8076 calculate D2E/DX2 analytically ! ! D43 D(16,18,19,20) 179.4421 calculate D2E/DX2 analytically ! ! D44 D(16,18,19,28) 0.6055 calculate D2E/DX2 analytically ! ! D45 D(23,18,19,20) 0.1515 calculate D2E/DX2 analytically ! ! D46 D(23,18,19,28) -178.6851 calculate D2E/DX2 analytically ! ! D47 D(16,18,23,22) -179.8831 calculate D2E/DX2 analytically ! ! D48 D(16,18,23,24) 0.1342 calculate D2E/DX2 analytically ! ! D49 D(19,18,23,22) -0.5578 calculate D2E/DX2 analytically ! ! D50 D(19,18,23,24) 179.4595 calculate D2E/DX2 analytically ! ! D51 D(18,19,20,21) 0.3164 calculate D2E/DX2 analytically ! ! D52 D(18,19,20,27) -179.5204 calculate D2E/DX2 analytically ! ! D53 D(28,19,20,21) 179.1709 calculate D2E/DX2 analytically ! ! D54 D(28,19,20,27) -0.6659 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.383 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,26) 179.7871 calculate D2E/DX2 analytically ! ! D57 D(27,20,21,22) 179.4533 calculate D2E/DX2 analytically ! ! D58 D(27,20,21,26) -0.3766 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,23) -0.0212 calculate D2E/DX2 analytically ! ! D60 D(20,21,22,25) -179.917 calculate D2E/DX2 analytically ! ! D61 D(26,21,22,23) 179.8086 calculate D2E/DX2 analytically ! ! D62 D(26,21,22,25) -0.0872 calculate D2E/DX2 analytically ! ! D63 D(21,22,23,18) 0.4961 calculate D2E/DX2 analytically ! ! D64 D(21,22,23,24) -179.5216 calculate D2E/DX2 analytically ! ! D65 D(25,22,23,18) -179.6079 calculate D2E/DX2 analytically ! ! D66 D(25,22,23,24) 0.3744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.008147 -0.070940 0.006174 2 6 0 -0.005611 -0.124042 1.381770 3 6 0 1.208218 -0.048073 2.217889 4 6 0 1.082334 0.223059 3.585877 5 6 0 2.208187 0.311855 4.393413 6 6 0 3.475314 0.122817 3.851409 7 6 0 3.610874 -0.158388 2.494475 8 6 0 2.488068 -0.243019 1.684167 9 1 0 2.610135 -0.482967 0.636126 10 1 0 4.593943 -0.318636 2.068490 11 1 0 4.353334 0.188882 4.482790 12 1 0 2.095872 0.528261 5.448984 13 1 0 0.095583 0.366856 4.003879 14 8 0 -1.138313 -0.230887 2.057642 15 1 0 -1.871082 -0.245023 1.353000 16 6 0 -1.243382 -0.134991 -0.722863 17 8 0 -2.340834 -0.225119 -0.120922 18 6 0 -1.254689 -0.077811 -2.215424 19 6 0 -0.102004 -0.232321 -2.992783 20 6 0 -0.173276 -0.181338 -4.379407 21 6 0 -1.396027 0.031250 -5.007845 22 6 0 -2.549909 0.184877 -4.243391 23 6 0 -2.480457 0.125676 -2.859207 24 1 0 -3.368791 0.235437 -2.251528 25 1 0 -3.504390 0.349279 -4.729060 26 1 0 -1.450066 0.074297 -6.089272 27 1 0 0.725960 -0.310305 -4.969748 28 1 0 0.856356 -0.412139 -2.524019 29 1 0 0.922565 0.067771 -0.515777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376622 0.000000 3 C 2.524232 1.475889 0.000000 4 C 3.753646 2.482377 1.400268 0.000000 5 C 4.930165 3.763098 2.421237 1.388360 0.000000 6 C 5.192097 4.275149 2.799521 2.409753 1.391084 7 C 4.392789 3.783947 2.421038 2.780319 2.407203 8 C 3.012700 2.514763 1.400314 2.410356 2.779610 9 H 2.724335 2.743526 2.157887 3.396127 3.861412 10 H 5.049131 4.654605 3.399802 3.863585 3.390371 11 H 6.255407 5.358606 3.882999 3.391911 2.150527 12 H 5.866013 4.624279 3.400009 2.142795 1.083363 13 H 4.022943 2.669584 2.144733 1.081240 2.148920 14 O 2.347632 1.323341 2.359090 2.733651 4.116972 15 H 2.305379 1.869611 3.204514 3.731958 5.118072 16 C 1.435759 2.441654 3.829611 4.909420 6.187833 17 O 2.341229 2.778771 4.254075 5.065502 6.431264 18 C 2.547433 3.808167 5.071594 6.261573 7.471283 19 C 3.004762 4.376954 5.376033 6.699910 7.758156 20 C 4.390077 5.763900 6.741706 8.073775 9.103679 21 C 5.203561 6.540990 7.681121 8.946012 10.072375 22 C 4.958306 6.181530 7.478363 8.630879 9.861540 23 C 3.789642 4.916615 6.278010 7.364922 8.638202 24 H 4.060174 4.963976 6.403521 7.340842 8.675469 25 H 5.901080 7.057459 8.403967 9.496955 10.763570 26 H 6.265356 7.611981 8.722980 10.002184 11.105221 27 H 5.035475 6.396223 7.208569 8.579638 9.500150 28 H 2.695489 4.010133 4.768862 6.146981 7.085370 29 H 1.076057 2.121081 2.750990 4.107701 5.080605 6 7 8 9 10 6 C 0.000000 7 C 1.392381 0.000000 8 C 2.409446 1.387247 0.000000 9 H 3.384310 2.135483 1.082065 0.000000 10 H 2.150584 1.083313 2.141992 2.452379 0.000000 11 H 1.083478 2.150637 3.390877 4.276324 2.478772 12 H 2.149300 3.390551 3.862969 4.944759 4.287812 13 H 3.391958 3.861534 3.387771 4.287998 4.944782 14 O 4.962687 4.769786 3.645582 4.016853 5.732938 15 H 5.912809 5.600207 4.371712 4.544428 6.504913 16 C 6.576970 5.823711 4.441755 4.100919 6.473001 17 O 7.051812 6.501352 5.155285 5.015147 7.272785 18 C 7.695430 6.772248 5.407618 4.819995 7.253717 19 C 7.730866 6.625777 5.346255 4.537345 6.904770 20 C 9.008388 7.846691 6.622197 5.744034 8.020012 21 C 10.110625 9.021631 7.742380 6.940329 9.277752 22 C 10.091231 9.136296 7.791036 7.133144 9.546097 23 C 8.972379 8.114611 6.742731 6.204992 8.632887 24 H 9.170622 8.449577 7.072582 6.678488 9.076050 25 H 11.063092 10.152052 8.797150 8.177119 10.594139 26 H 11.094092 9.967345 8.719859 7.875707 10.160390 27 H 9.249830 8.003776 6.883614 5.916566 8.031074 28 H 6.913118 5.730361 4.516627 3.614868 5.921945 29 H 5.058841 4.042248 2.717930 2.116149 4.506302 11 12 13 14 15 11 H 0.000000 12 H 2.478880 0.000000 13 H 4.288295 2.472961 0.000000 14 O 6.017952 4.747364 2.380680 0.000000 15 H 6.980489 5.754284 3.356983 1.016696 0.000000 16 C 7.650291 7.048561 4.938296 2.784141 2.171479 17 O 8.134953 7.160712 4.827064 2.488419 1.547097 18 C 8.739972 8.386699 6.379710 4.277390 3.625128 19 C 8.712728 8.756287 7.025050 5.155649 4.692081 20 C 9.958202 10.111865 8.405491 6.509174 5.978887 21 C 11.097394 11.035653 9.140498 7.075043 6.384540 22 C 11.126590 10.753758 8.663094 6.470585 5.653778 23 C 10.030434 9.493729 7.334582 5.109196 4.272170 24 H 10.246190 9.447019 7.151872 4.874570 3.932759 25 H 12.108994 11.618414 9.445864 7.210703 6.325531 26 H 12.060725 12.079367 10.215005 8.158586 7.461007 27 H 10.136937 10.541813 9.021192 7.270902 6.835644 28 H 7.854009 8.123393 6.618086 5.000317 4.743218 29 H 6.063870 6.096480 4.604415 3.310423 3.375593 16 17 18 19 20 16 C 0.000000 17 O 1.254933 0.000000 18 C 1.493699 2.363969 0.000000 19 C 2.542588 3.641427 1.398871 0.000000 20 C 3.810195 4.778589 2.421362 1.389391 0.000000 21 C 4.290921 4.984014 2.798121 2.409241 1.391132 22 C 3.768745 4.148078 2.420588 2.780344 2.408526 23 C 2.482391 2.764191 1.399418 2.408950 2.779991 24 H 2.644125 2.410039 2.137489 3.382330 3.861721 25 H 4.625612 4.787351 3.400283 3.863825 3.391184 26 H 5.374464 6.041880 3.881753 3.391096 2.149228 27 H 4.684557 5.737908 3.400488 2.144761 1.083402 28 H 2.780265 4.003982 2.159518 1.081910 2.134450 29 H 2.185252 3.300222 2.765941 2.697286 4.023749 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408640 1.387189 0.000000 24 H 3.395699 2.154215 1.081878 0.000000 25 H 2.150361 1.083484 2.143546 2.483851 0.000000 26 H 1.083632 2.151548 3.390821 4.293688 2.479120 27 H 2.149638 3.391772 3.863363 4.945053 4.288221 28 H 3.382191 3.862034 3.396457 4.283162 4.945510 29 H 5.055282 5.095772 4.132260 4.632135 6.117919 26 27 28 29 26 H 0.000000 27 H 2.477165 0.000000 28 H 4.274019 2.451319 0.000000 29 H 6.057497 4.474310 2.065849 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003886 -0.082396 -0.028492 2 6 0 1.209197 -0.742848 -0.106711 3 6 0 2.528117 -0.085339 -0.026823 4 6 0 3.667469 -0.861921 0.217200 5 6 0 4.918983 -0.267935 0.309040 6 6 0 5.054676 1.107357 0.150064 7 6 0 3.929591 1.887305 -0.104077 8 6 0 2.677156 1.297230 -0.191654 9 1 0 1.816381 1.915352 -0.410417 10 1 0 4.029949 2.957247 -0.240897 11 1 0 6.032077 1.569886 0.218475 12 1 0 5.790863 -0.880618 0.504284 13 1 0 3.558205 -1.930860 0.337662 14 8 0 1.253160 -2.058329 -0.243851 15 1 0 0.282183 -2.359509 -0.256705 16 6 0 -1.231504 -0.810598 -0.098765 17 8 0 -1.235117 -2.059916 -0.217280 18 6 0 -2.543436 -0.101469 -0.014466 19 6 0 -2.668804 1.286425 -0.136431 20 6 0 -3.916982 1.892065 -0.061217 21 6 0 -5.055939 1.119959 0.143425 22 6 0 -4.942456 -0.262734 0.264724 23 6 0 -3.697363 -0.868604 0.181310 24 1 0 -3.593297 -1.942143 0.265836 25 1 0 -5.827258 -0.867766 0.422834 26 1 0 -6.028617 1.593577 0.205393 27 1 0 -4.000761 2.967218 -0.165086 28 1 0 -1.797061 1.903362 -0.309582 29 1 0 -0.002568 0.981227 0.134486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346715 0.2008323 0.1754627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8277239518 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.05D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123011/Gau-1400606.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(RB3LYP) = -729.495859405 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 529 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 529 NOA= 59 NOB= 59 NVA= 470 NVB= 470 **** Warning!!: The largest alpha MO coefficient is 0.18224882D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.08D-14 1.11D-09 XBig12= 4.67D+02 1.59D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.08D-14 1.11D-09 XBig12= 7.14D+01 1.31D+00. 87 vectors produced by pass 2 Test12= 3.08D-14 1.11D-09 XBig12= 7.33D-01 8.35D-02. 87 vectors produced by pass 3 Test12= 3.08D-14 1.11D-09 XBig12= 3.81D-03 5.18D-03. 87 vectors produced by pass 4 Test12= 3.08D-14 1.11D-09 XBig12= 1.04D-05 2.99D-04. 82 vectors produced by pass 5 Test12= 3.08D-14 1.11D-09 XBig12= 1.52D-08 9.29D-06. 33 vectors produced by pass 6 Test12= 3.08D-14 1.11D-09 XBig12= 2.11D-11 4.69D-07. 3 vectors produced by pass 7 Test12= 3.08D-14 1.11D-09 XBig12= 3.31D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 90 vectors. Isotropic polarizability for W= 0.000000 206.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15491 -19.11375 -10.26865 -10.26488 -10.20124 Alpha occ. eigenvalues -- -10.19402 -10.19309 -10.19137 -10.19127 -10.18963 Alpha occ. eigenvalues -- -10.18905 -10.18865 -10.18787 -10.18666 -10.18477 Alpha occ. eigenvalues -- -10.18343 -10.17216 -1.08519 -1.03544 -0.87938 Alpha occ. eigenvalues -- -0.87363 -0.80564 -0.77914 -0.76700 -0.76277 Alpha occ. eigenvalues -- -0.75140 -0.67276 -0.64706 -0.62476 -0.61838 Alpha occ. eigenvalues -- -0.59298 -0.57751 -0.54542 -0.52887 -0.49942 Alpha occ. eigenvalues -- -0.49255 -0.48049 -0.46778 -0.46543 -0.44773 Alpha occ. eigenvalues -- -0.44283 -0.44036 -0.43699 -0.43589 -0.43075 Alpha occ. eigenvalues -- -0.40561 -0.38518 -0.38119 -0.37181 -0.36987 Alpha occ. eigenvalues -- -0.36740 -0.35901 -0.35480 -0.28658 -0.27427 Alpha occ. eigenvalues -- -0.27284 -0.27182 -0.26715 -0.24064 Alpha virt. eigenvalues -- -0.08833 -0.04307 -0.02774 -0.02446 -0.00727 Alpha virt. eigenvalues -- 0.00295 0.01304 0.01383 0.02189 0.02469 Alpha virt. eigenvalues -- 0.03679 0.03765 0.03971 0.04667 0.05431 Alpha virt. eigenvalues -- 0.05662 0.05690 0.06341 0.06474 0.07715 Alpha virt. eigenvalues -- 0.08099 0.08542 0.08673 0.08847 0.09037 Alpha virt. eigenvalues -- 0.10241 0.11201 0.11567 0.11750 0.12610 Alpha virt. eigenvalues -- 0.12936 0.13119 0.13361 0.13899 0.14073 Alpha virt. eigenvalues -- 0.14459 0.15039 0.15158 0.15405 0.15704 Alpha virt. eigenvalues -- 0.15945 0.16274 0.16558 0.16918 0.17550 Alpha virt. eigenvalues -- 0.17959 0.18646 0.18867 0.18961 0.19260 Alpha virt. eigenvalues -- 0.19400 0.19717 0.19803 0.20218 0.20424 Alpha virt. eigenvalues -- 0.21047 0.21393 0.21560 0.22030 0.22443 Alpha virt. eigenvalues -- 0.22623 0.23207 0.23347 0.23659 0.23881 Alpha virt. eigenvalues -- 0.24575 0.24992 0.25696 0.26017 0.26188 Alpha virt. eigenvalues -- 0.26543 0.27535 0.27674 0.28230 0.28759 Alpha virt. eigenvalues -- 0.29210 0.29624 0.29911 0.30360 0.30629 Alpha virt. eigenvalues -- 0.31411 0.31653 0.32641 0.32810 0.33870 Alpha virt. eigenvalues -- 0.34126 0.34623 0.34849 0.35162 0.36121 Alpha virt. eigenvalues -- 0.37112 0.37998 0.38817 0.39230 0.40197 Alpha virt. eigenvalues -- 0.41191 0.41764 0.43251 0.45548 0.46726 Alpha virt. eigenvalues -- 0.47588 0.48226 0.48390 0.48756 0.49561 Alpha virt. eigenvalues -- 0.50163 0.50495 0.50848 0.51406 0.51507 Alpha virt. eigenvalues -- 0.52238 0.52810 0.53341 0.53483 0.53766 Alpha virt. eigenvalues -- 0.54631 0.55301 0.55613 0.55714 0.56034 Alpha virt. eigenvalues -- 0.57357 0.57708 0.58516 0.59371 0.59667 Alpha virt. eigenvalues -- 0.59896 0.60253 0.60850 0.61180 0.62747 Alpha virt. eigenvalues -- 0.62925 0.63079 0.63596 0.64065 0.64427 Alpha virt. eigenvalues -- 0.64633 0.65018 0.66259 0.67328 0.68284 Alpha virt. eigenvalues -- 0.68870 0.69547 0.69774 0.70552 0.70738 Alpha virt. eigenvalues -- 0.71152 0.71677 0.71868 0.72611 0.74266 Alpha virt. eigenvalues -- 0.75359 0.75759 0.75881 0.76585 0.76903 Alpha virt. eigenvalues -- 0.77508 0.77976 0.78663 0.78879 0.79515 Alpha virt. eigenvalues -- 0.80051 0.80274 0.80678 0.81051 0.81200 Alpha virt. eigenvalues -- 0.82385 0.82803 0.83124 0.83780 0.84443 Alpha virt. eigenvalues -- 0.84572 0.85951 0.86709 0.87372 0.87629 Alpha virt. eigenvalues -- 0.87862 0.88780 0.89443 0.91655 0.92121 Alpha virt. eigenvalues -- 0.94046 0.97491 0.98103 0.98791 1.00911 Alpha virt. eigenvalues -- 1.02161 1.02490 1.03184 1.04616 1.06082 Alpha virt. eigenvalues -- 1.06706 1.07185 1.08356 1.10191 1.10810 Alpha virt. eigenvalues -- 1.11807 1.13347 1.14781 1.15092 1.16933 Alpha virt. eigenvalues -- 1.17473 1.18236 1.18490 1.18680 1.19549 Alpha virt. eigenvalues -- 1.20378 1.21292 1.22566 1.23228 1.24428 Alpha virt. eigenvalues -- 1.25227 1.26877 1.27738 1.28524 1.29436 Alpha virt. eigenvalues -- 1.31432 1.31799 1.32221 1.32711 1.33005 Alpha virt. eigenvalues -- 1.33157 1.33730 1.34114 1.34554 1.35025 Alpha virt. eigenvalues -- 1.36607 1.37397 1.38306 1.38483 1.40670 Alpha virt. eigenvalues -- 1.44455 1.46446 1.46561 1.47818 1.48201 Alpha virt. eigenvalues -- 1.49466 1.50872 1.51603 1.52546 1.54697 Alpha virt. eigenvalues -- 1.55368 1.56457 1.56862 1.57915 1.60115 Alpha virt. eigenvalues -- 1.61632 1.62839 1.63858 1.64311 1.66166 Alpha virt. eigenvalues -- 1.66734 1.68117 1.69075 1.71434 1.73212 Alpha virt. eigenvalues -- 1.75484 1.75612 1.77192 1.77617 1.79056 Alpha virt. eigenvalues -- 1.80765 1.82810 1.84139 1.89224 1.91231 Alpha virt. eigenvalues -- 1.91918 1.94121 1.94563 1.96801 1.99028 Alpha virt. eigenvalues -- 1.99679 2.03578 2.08590 2.12092 2.14868 Alpha virt. eigenvalues -- 2.15450 2.17837 2.18550 2.22389 2.23507 Alpha virt. eigenvalues -- 2.27025 2.31909 2.33556 2.34016 2.34212 Alpha virt. eigenvalues -- 2.39203 2.39234 2.42108 2.51875 2.56109 Alpha virt. eigenvalues -- 2.57574 2.58932 2.60915 2.61834 2.63754 Alpha virt. eigenvalues -- 2.64046 2.64280 2.65592 2.65831 2.66339 Alpha virt. eigenvalues -- 2.68312 2.71175 2.72339 2.73297 2.74495 Alpha virt. eigenvalues -- 2.75379 2.75843 2.76173 2.76351 2.76722 Alpha virt. eigenvalues -- 2.79754 2.80832 2.81968 2.83116 2.83253 Alpha virt. eigenvalues -- 2.83338 2.83590 2.86052 2.87618 2.89328 Alpha virt. eigenvalues -- 2.90275 2.91766 2.95388 2.97000 2.97418 Alpha virt. eigenvalues -- 2.98599 2.99583 3.02801 3.06588 3.07913 Alpha virt. eigenvalues -- 3.08621 3.09936 3.10515 3.11335 3.11823 Alpha virt. eigenvalues -- 3.12582 3.12988 3.14305 3.15120 3.18060 Alpha virt. eigenvalues -- 3.19705 3.20856 3.21011 3.23654 3.24667 Alpha virt. eigenvalues -- 3.26205 3.28072 3.28232 3.28774 3.28989 Alpha virt. eigenvalues -- 3.29484 3.29716 3.30661 3.31713 3.32762 Alpha virt. eigenvalues -- 3.34466 3.36412 3.36512 3.39079 3.40749 Alpha virt. eigenvalues -- 3.41100 3.42537 3.43245 3.44417 3.46391 Alpha virt. eigenvalues -- 3.46674 3.47832 3.48136 3.49900 3.50331 Alpha virt. eigenvalues -- 3.50932 3.53479 3.54987 3.56222 3.57332 Alpha virt. eigenvalues -- 3.57845 3.58053 3.58577 3.58766 3.59189 Alpha virt. eigenvalues -- 3.60490 3.60943 3.62296 3.62915 3.63501 Alpha virt. eigenvalues -- 3.64740 3.66055 3.67810 3.68218 3.70175 Alpha virt. eigenvalues -- 3.71150 3.73473 3.74219 3.75692 3.75891 Alpha virt. eigenvalues -- 3.76134 3.76430 3.77528 3.79071 3.81436 Alpha virt. eigenvalues -- 3.82380 3.83659 3.86011 3.86992 3.87751 Alpha virt. eigenvalues -- 3.90856 3.91264 3.91642 3.92389 3.94020 Alpha virt. eigenvalues -- 3.94650 3.94964 3.97120 3.98047 3.98271 Alpha virt. eigenvalues -- 4.05392 4.07872 4.11869 4.12539 4.14635 Alpha virt. eigenvalues -- 4.15213 4.20565 4.23062 4.43962 4.48842 Alpha virt. eigenvalues -- 4.53330 4.53424 4.59779 4.62337 4.67298 Alpha virt. eigenvalues -- 4.74864 4.81794 4.82333 4.91195 5.02346 Alpha virt. eigenvalues -- 5.09669 5.14090 5.29129 5.29739 5.43425 Alpha virt. eigenvalues -- 5.65773 5.93827 6.10053 6.80254 6.91152 Alpha virt. eigenvalues -- 6.97412 7.04391 7.04850 7.09149 7.29410 Alpha virt. eigenvalues -- 7.33260 7.35107 7.49735 23.65664 23.69675 Alpha virt. eigenvalues -- 23.91999 23.94339 23.99244 24.00114 24.03137 Alpha virt. eigenvalues -- 24.05242 24.06488 24.12552 24.13395 24.13969 Alpha virt. eigenvalues -- 24.16022 24.19513 24.24306 50.01421 50.09052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.025573 -1.014582 -2.711670 -0.163781 -0.669165 0.039555 2 C -1.014582 10.044358 0.884404 -0.227198 -0.114751 -0.120475 3 C -2.711670 0.884404 7.885699 0.124808 0.600295 -0.442292 4 C -0.163781 -0.227198 0.124808 10.041924 -2.196198 0.399559 5 C -0.669165 -0.114751 0.600295 -2.196198 7.630558 0.196075 6 C 0.039555 -0.120475 -0.442292 0.399559 0.196075 5.348488 7 C -0.223232 0.333328 0.047465 -1.200250 0.911552 -0.017221 8 C 0.670806 0.436745 -0.668288 -1.034718 -0.555908 0.322198 9 H 0.011184 -0.003998 -0.066164 0.021266 -0.010813 0.025067 10 H 0.000430 0.001162 0.028454 -0.001590 0.016901 -0.066835 11 H -0.000071 -0.000188 0.000477 0.023751 -0.068479 0.426984 12 H 0.000668 0.006006 0.016311 -0.034700 0.412032 -0.074253 13 H 0.009128 -0.018342 -0.061077 0.437251 -0.063551 0.029539 14 O -0.075840 0.354176 -0.120536 0.001618 0.047404 -0.003023 15 H 0.055877 -0.059344 -0.017604 0.000752 -0.005104 -0.000659 16 C -0.160837 -3.813307 -0.326084 -0.301923 0.038700 -0.006286 17 O 0.044789 -0.184266 -0.051676 -0.008174 0.005121 -0.000398 18 C -2.498031 0.126993 -0.019604 -0.122799 0.060801 -0.011795 19 C 1.004122 0.152147 0.132902 0.062813 -0.017059 0.003960 20 C -0.452740 -0.299799 -0.057156 0.000617 -0.005806 0.003040 21 C 0.044408 -0.014667 -0.005002 -0.000478 0.000211 -0.000115 22 C -0.610437 0.036535 0.030005 0.000293 -0.000178 0.000223 23 C -0.368047 -0.685819 -0.165384 -0.044520 0.004156 -0.001274 24 H 0.013637 0.000266 0.000070 -0.000075 -0.000018 0.000003 25 H 0.000722 0.000000 -0.000005 0.000001 0.000000 -0.000000 26 H 0.000122 -0.000025 0.000012 0.000000 -0.000000 0.000000 27 H 0.001817 0.000395 0.000106 0.000003 -0.000001 0.000001 28 H 0.019721 -0.007302 -0.011639 -0.002542 -0.000095 -0.000053 29 H 0.265428 -0.052364 0.008039 0.002273 0.006734 -0.002708 7 8 9 10 11 12 1 C -0.223232 0.670806 0.011184 0.000430 -0.000071 0.000668 2 C 0.333328 0.436745 -0.003998 0.001162 -0.000188 0.006006 3 C 0.047465 -0.668288 -0.066164 0.028454 0.000477 0.016311 4 C -1.200250 -1.034718 0.021266 -0.001590 0.023751 -0.034700 5 C 0.911552 -0.555908 -0.010813 0.016901 -0.068479 0.412032 6 C -0.017221 0.322198 0.025067 -0.066835 0.426984 -0.074253 7 C 8.760815 -2.344765 -0.085340 0.394441 -0.058448 0.021114 8 C -2.344765 9.589573 0.440987 -0.035126 0.013072 -0.009192 9 H -0.085340 0.440987 0.593434 -0.006370 -0.000428 0.000111 10 H 0.394441 -0.035126 -0.006370 0.586324 -0.005559 -0.000399 11 H -0.058448 0.013072 -0.000428 -0.005559 0.584418 -0.005694 12 H 0.021114 -0.009192 0.000111 -0.000399 -0.005694 0.583384 13 H -0.008732 0.017337 -0.000427 0.000087 -0.000355 -0.005714 14 O -0.035163 -0.087837 -0.000249 0.000033 0.000011 0.000070 15 H 0.004761 0.001977 0.000109 -0.000000 0.000000 0.000002 16 C -0.176783 -0.143339 -0.006506 0.000187 -0.000043 -0.000062 17 O 0.004526 0.020051 0.000042 0.000001 -0.000000 0.000001 18 C 0.008117 0.112734 -0.009833 0.000091 0.000010 -0.000013 19 C -0.008263 -0.112040 0.003498 -0.000071 -0.000006 0.000000 20 C 0.008225 0.000707 0.003790 -0.000018 -0.000001 0.000000 21 C 0.002880 0.001569 -0.000073 0.000000 0.000000 -0.000000 22 C -0.005102 -0.008873 -0.000067 -0.000000 -0.000000 0.000000 23 C 0.006619 0.057934 -0.001555 0.000003 0.000000 0.000001 24 H -0.000034 -0.000080 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000027 -0.000082 -0.000002 0.000000 -0.000000 -0.000000 28 H 0.004329 0.005945 0.000159 -0.000002 0.000000 -0.000000 29 H 0.005969 -0.012706 0.002960 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.009128 -0.075840 0.055877 -0.160837 0.044789 -2.498031 2 C -0.018342 0.354176 -0.059344 -3.813307 -0.184266 0.126993 3 C -0.061077 -0.120536 -0.017604 -0.326084 -0.051676 -0.019604 4 C 0.437251 0.001618 0.000752 -0.301923 -0.008174 -0.122799 5 C -0.063551 0.047404 -0.005104 0.038700 0.005121 0.060801 6 C 0.029539 -0.003023 -0.000659 -0.006286 -0.000398 -0.011795 7 C -0.008732 -0.035163 0.004761 -0.176783 0.004526 0.008117 8 C 0.017337 -0.087837 0.001977 -0.143339 0.020051 0.112734 9 H -0.000427 -0.000249 0.000109 -0.006506 0.000042 -0.009833 10 H 0.000087 0.000033 -0.000000 0.000187 0.000001 0.000091 11 H -0.000355 0.000011 0.000000 -0.000043 -0.000000 0.000010 12 H -0.005714 0.000070 0.000002 -0.000062 0.000001 -0.000013 13 H 0.542194 0.005622 -0.000897 -0.000149 0.000231 0.000148 14 O 0.005622 8.254187 0.220304 -0.017856 -0.017212 -0.007110 15 H -0.000897 0.220304 0.267335 -0.003929 0.090199 -0.002293 16 C -0.000149 -0.017856 -0.003929 10.258104 0.411132 -0.244272 17 O 0.000231 -0.017212 0.090199 0.411132 8.384448 -0.003268 18 C 0.000148 -0.007110 -0.002293 -0.244272 -0.003268 8.242845 19 C -0.000162 0.022058 -0.001861 0.473679 -0.133621 -1.115016 20 C -0.000031 0.001558 0.002074 0.703356 -0.044731 -0.109625 21 C 0.000002 0.000163 -0.000008 -0.157980 -0.002332 -0.414559 22 C -0.000009 0.003220 -0.004595 0.020854 0.014324 0.349052 23 C 0.000028 -0.009998 0.011197 -0.484502 0.038831 0.752582 24 H -0.000000 0.000280 -0.000432 -0.006632 0.007356 -0.045868 25 H -0.000000 0.000001 -0.000000 0.005821 0.000112 0.016969 26 H -0.000000 -0.000000 0.000000 0.000181 0.000009 0.000699 27 H -0.000000 0.000001 -0.000000 0.002258 0.000019 0.023999 28 H -0.000000 -0.000049 0.000016 -0.013964 -0.000038 -0.063378 29 H 0.000048 0.010363 -0.000980 0.011885 0.007222 0.064482 19 20 21 22 23 24 1 C 1.004122 -0.452740 0.044408 -0.610437 -0.368047 0.013637 2 C 0.152147 -0.299799 -0.014667 0.036535 -0.685819 0.000266 3 C 0.132902 -0.057156 -0.005002 0.030005 -0.165384 0.000070 4 C 0.062813 0.000617 -0.000478 0.000293 -0.044520 -0.000075 5 C -0.017059 -0.005806 0.000211 -0.000178 0.004156 -0.000018 6 C 0.003960 0.003040 -0.000115 0.000223 -0.001274 0.000003 7 C -0.008263 0.008225 0.002880 -0.005102 0.006619 -0.000034 8 C -0.112040 0.000707 0.001569 -0.008873 0.057934 -0.000080 9 H 0.003498 0.003790 -0.000073 -0.000067 -0.001555 -0.000000 10 H -0.000071 -0.000018 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000006 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000162 -0.000031 0.000002 -0.000009 0.000028 -0.000000 14 O 0.022058 0.001558 0.000163 0.003220 -0.009998 0.000280 15 H -0.001861 0.002074 -0.000008 -0.004595 0.011197 -0.000432 16 C 0.473679 0.703356 -0.157980 0.020854 -0.484502 -0.006632 17 O -0.133621 -0.044731 -0.002332 0.014324 0.038831 0.007356 18 C -1.115016 -0.109625 -0.414559 0.349052 0.752582 -0.045868 19 C 9.728880 -2.244485 0.232748 -0.440616 -1.483872 0.031513 20 C -2.244485 8.587321 0.120259 0.675407 -0.748493 -0.011320 21 C 0.232748 0.120259 5.293636 0.223333 0.387479 0.026864 22 C -0.440616 0.675407 0.223333 6.984737 -1.339217 -0.081417 23 C -1.483872 -0.748493 0.387479 -1.339217 9.359363 0.413945 24 H 0.031513 -0.011320 0.026864 -0.081417 0.413945 0.536418 25 H -0.007165 0.019503 -0.075040 0.414152 -0.037837 -0.005540 26 H 0.014249 -0.057454 0.425945 -0.066094 0.018769 -0.000342 27 H -0.030450 0.390414 -0.065011 0.017293 -0.003238 0.000092 28 H 0.456759 -0.110707 0.025660 -0.010020 0.025110 -0.000419 29 H -0.024409 0.006676 -0.001719 0.002574 0.014590 -0.000000 25 26 27 28 29 1 C 0.000722 0.000122 0.001817 0.019721 0.265428 2 C 0.000000 -0.000025 0.000395 -0.007302 -0.052364 3 C -0.000005 0.000012 0.000106 -0.011639 0.008039 4 C 0.000001 0.000000 0.000003 -0.002542 0.002273 5 C 0.000000 -0.000000 -0.000001 -0.000095 0.006734 6 C -0.000000 0.000000 0.000001 -0.000053 -0.002708 7 C 0.000000 -0.000001 -0.000027 0.004329 0.005969 8 C -0.000000 -0.000007 -0.000082 0.005945 -0.012706 9 H -0.000000 0.000000 -0.000002 0.000159 0.002960 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000048 14 O 0.000001 -0.000000 0.000001 -0.000049 0.010363 15 H -0.000000 0.000000 -0.000000 0.000016 -0.000980 16 C 0.005821 0.000181 0.002258 -0.013964 0.011885 17 O 0.000112 0.000009 0.000019 -0.000038 0.007222 18 C 0.016969 0.000699 0.023999 -0.063378 0.064482 19 C -0.007165 0.014249 -0.030450 0.456759 -0.024409 20 C 0.019503 -0.057454 0.390414 -0.110707 0.006676 21 C -0.075040 0.425945 -0.065011 0.025660 -0.001719 22 C 0.414152 -0.066094 0.017293 -0.010020 0.002574 23 C -0.037837 0.018769 -0.003238 0.025110 0.014590 24 H -0.005540 -0.000342 0.000092 -0.000419 -0.000000 25 H 0.584898 -0.005691 -0.000401 0.000118 -0.000000 26 H -0.005691 0.585977 -0.005594 -0.000445 -0.000001 27 H -0.000401 -0.005594 0.588309 -0.006197 -0.000025 28 H 0.000118 -0.000445 -0.006197 0.602580 0.000867 29 H -0.000000 -0.000001 -0.000025 0.000867 0.609862 Mulliken charges: 1 1 C -0.259555 2 C 0.239914 3 C 0.965134 4 C 0.222017 5 C -0.223415 6 C -0.047303 7 C -0.350780 8 C -0.678673 9 H 0.089220 10 H 0.087848 11 H 0.090550 12 H 0.090325 13 H 0.117834 14 O -0.546194 15 H 0.443101 16 C -0.061704 17 O -0.582699 18 C 0.907945 19 C -0.700229 20 C -0.380581 21 C -0.048171 22 C -0.205376 23 C 0.283147 24 H 0.121734 25 H 0.089382 26 H 0.089691 27 H 0.086320 28 H 0.085586 29 H 0.074932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184623 2 C 0.239914 3 C 0.965134 4 C 0.339851 5 C -0.133090 6 C 0.043248 7 C -0.262932 8 C -0.589453 14 O -0.103093 16 C -0.061704 17 O -0.582699 18 C 0.907945 19 C -0.614643 20 C -0.294261 21 C 0.041520 22 C -0.115994 23 C 0.404881 APT charges: 1 1 C -1.027547 2 C 1.128569 3 C -0.162380 4 C 0.004710 5 C -0.057316 6 C -0.029676 7 C -0.057063 8 C -0.038488 9 H 0.047912 10 H 0.031552 11 H 0.033762 12 H 0.027181 13 H 0.084513 14 O -0.757255 15 H 0.421469 16 C 1.363592 17 O -0.880844 18 C -0.271028 19 C -0.024304 20 C -0.070186 21 C -0.015361 22 C -0.067656 23 C 0.017236 24 H 0.091727 25 H 0.024943 26 H 0.031633 27 H 0.028915 28 H 0.046098 29 H 0.075292 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.952256 2 C 1.128569 3 C -0.162380 4 C 0.089223 5 C -0.030134 6 C 0.004086 7 C -0.025511 8 C 0.009424 14 O -0.335786 16 C 1.363592 17 O -0.880844 18 C -0.271028 19 C 0.021794 20 C -0.041271 21 C 0.016272 22 C -0.042713 23 C 0.108963 Electronic spatial extent (au): = 5809.2205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4962 Y= 3.2834 Z= 0.4409 Tot= 3.3499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1542 YY= -95.9540 ZZ= -105.3932 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0129 YY= -2.7868 ZZ= -12.2261 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9974 YYY= 11.5997 ZZZ= -3.1900 XYY= 3.6714 XXY= 10.9538 XXZ= 16.2316 XZZ= 0.4231 YZZ= -9.8231 YYZ= -0.1054 XYZ= -0.7887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5970.6803 YYYY= -1034.5435 ZZZZ= -144.2979 XXXY= 3.7973 XXXZ= 8.2537 YYYX= -7.3514 YYYZ= -13.2742 ZZZX= 0.0986 ZZZY= 3.9758 XXYY= -1214.1265 XXZZ= -1298.2084 YYZZ= -216.1227 XXYZ= -25.1497 YYXZ= -1.3498 ZZXY= 0.0924 N-N= 1.046827723952D+03 E-N=-3.792222560888D+03 KE= 7.265218521773D+02 Exact polarizability: 330.727 0.079 187.887 0.513 -4.594 99.635 Approx polarizability: 444.479 -1.139 338.992 1.074 -9.411 163.058 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 --- -3.8433 -1.1100 -0.0015 -0.0009 0.0005 1.7735 Low frequencies --- 19.6630 25.6578 71.9804 Diagonal vibrational polarizability: 36.7781205 9.7366401 46.4162316 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 -- 19.6565 25.6464 71.9802 Red. masses -- 3.6651 4.3960 5.1037 Frc consts -- 0.0008 0.0017 0.0156 IR Inten -- 0.0820 0.7106 0.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.00 -0.08 0.00 -0.14 0.09 2 6 0.00 -0.01 0.01 0.00 -0.01 -0.09 0.00 -0.12 0.00 3 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.03 -0.05 -0.01 4 6 -0.01 0.02 0.11 -0.03 0.02 0.18 0.03 0.04 -0.02 5 6 -0.01 0.02 0.10 -0.05 0.03 0.26 -0.02 0.14 -0.01 6 6 -0.00 0.01 -0.04 -0.03 0.01 0.12 -0.13 0.16 0.01 7 6 0.01 -0.02 -0.17 0.01 -0.02 -0.10 -0.19 0.07 0.01 8 6 0.01 -0.02 -0.15 0.01 -0.03 -0.17 -0.14 -0.04 -0.00 9 1 0.02 -0.05 -0.26 0.04 -0.06 -0.35 -0.19 -0.10 -0.01 10 1 0.02 -0.03 -0.29 0.02 -0.03 -0.22 -0.28 0.08 0.02 11 1 -0.00 0.01 -0.06 -0.03 0.02 0.18 -0.17 0.23 0.03 12 1 -0.02 0.04 0.20 -0.07 0.05 0.43 0.03 0.21 -0.01 13 1 -0.02 0.03 0.22 -0.05 0.03 0.29 0.11 0.03 -0.03 14 8 0.00 -0.01 0.04 0.00 -0.00 -0.13 0.03 -0.11 -0.08 15 1 0.00 -0.00 0.04 0.01 -0.00 -0.14 0.05 -0.14 -0.06 16 6 0.00 0.01 0.02 0.00 -0.00 -0.09 -0.01 -0.12 0.04 17 8 0.00 0.01 0.03 -0.00 0.00 -0.14 -0.03 -0.12 -0.00 18 6 0.00 0.01 0.01 0.01 -0.00 -0.02 0.03 -0.05 0.02 19 6 0.01 0.02 0.21 -0.00 -0.01 -0.08 0.14 -0.04 0.02 20 6 0.01 0.02 0.20 0.00 -0.01 -0.01 0.20 0.06 -0.00 21 6 -0.01 -0.01 -0.00 0.02 0.01 0.13 0.13 0.16 -0.03 22 6 -0.02 -0.02 -0.20 0.03 0.01 0.19 0.02 0.15 -0.03 23 6 -0.02 -0.02 -0.18 0.02 0.01 0.11 -0.03 0.04 -0.00 24 1 -0.03 -0.03 -0.32 0.03 0.01 0.15 -0.12 0.03 -0.00 25 1 -0.04 -0.04 -0.35 0.04 0.02 0.30 -0.04 0.22 -0.05 26 1 -0.01 -0.01 -0.01 0.03 0.01 0.19 0.17 0.23 -0.04 27 1 0.02 0.03 0.36 -0.00 -0.01 -0.06 0.29 0.07 -0.01 28 1 0.03 0.05 0.37 -0.01 -0.02 -0.19 0.19 -0.11 0.03 29 1 0.02 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.16 0.17 4 5 6 A A A Frequencies -- 82.8642 96.0679 176.5001 Red. masses -- 5.1123 6.3746 5.4763 Frc consts -- 0.0207 0.0347 0.1005 IR Inten -- 0.4074 0.3999 0.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.31 0.02 0.02 -0.18 -0.09 -0.00 0.03 2 6 0.00 -0.03 -0.03 0.01 0.01 -0.22 -0.04 0.11 -0.01 3 6 -0.01 -0.01 -0.03 0.01 -0.00 -0.23 -0.05 0.13 0.06 4 6 0.01 0.01 -0.05 -0.01 -0.02 -0.16 -0.10 0.06 0.07 5 6 -0.00 0.03 -0.02 -0.03 -0.01 0.08 -0.05 -0.06 0.01 6 6 -0.03 0.04 0.05 -0.02 0.00 0.24 0.07 -0.08 -0.07 7 6 -0.04 0.02 0.07 0.01 0.01 0.12 0.12 0.01 -0.01 8 6 -0.03 0.00 0.03 0.03 0.01 -0.12 0.05 0.12 0.07 9 1 -0.03 0.00 0.06 0.06 0.02 -0.18 0.09 0.20 0.10 10 1 -0.07 0.03 0.13 0.02 0.03 0.23 0.21 -0.00 -0.04 11 1 -0.04 0.05 0.09 -0.04 0.01 0.46 0.11 -0.17 -0.16 12 1 0.01 0.04 -0.04 -0.05 -0.02 0.16 -0.10 -0.14 -0.00 13 1 0.03 -0.00 -0.09 -0.02 -0.02 -0.24 -0.19 0.07 0.10 14 8 0.00 -0.06 0.30 -0.01 -0.00 -0.14 0.05 0.12 -0.14 15 1 0.00 -0.05 0.23 -0.01 -0.01 0.05 0.09 0.03 -0.03 16 6 -0.00 -0.02 -0.17 0.01 0.01 0.11 -0.04 -0.11 0.02 17 8 -0.00 -0.04 0.04 0.00 -0.02 0.35 0.04 -0.12 0.19 18 6 0.00 -0.01 -0.16 0.01 0.01 0.10 -0.06 -0.13 -0.13 19 6 0.01 0.00 -0.06 0.00 0.01 0.08 0.03 -0.12 -0.12 20 6 0.04 0.03 0.11 -0.01 -0.00 -0.01 0.10 -0.01 0.02 21 6 0.04 0.04 0.18 -0.02 -0.01 -0.09 0.06 0.08 0.13 22 6 0.02 0.02 0.05 -0.01 -0.01 -0.05 -0.05 0.06 -0.00 23 6 0.00 0.00 -0.11 0.00 0.00 0.05 -0.11 -0.05 -0.13 24 1 -0.01 -0.00 -0.18 0.01 0.01 0.08 -0.19 -0.07 -0.17 25 1 0.03 0.03 0.10 -0.02 -0.01 -0.11 -0.09 0.13 0.03 26 1 0.06 0.05 0.34 -0.03 -0.02 -0.18 0.11 0.16 0.29 27 1 0.05 0.04 0.21 -0.01 -0.00 -0.03 0.19 -0.00 0.08 28 1 0.00 0.01 -0.09 0.00 0.02 0.13 0.07 -0.19 -0.19 29 1 -0.02 0.03 -0.58 0.04 0.04 -0.30 -0.16 -0.01 0.06 7 8 9 A A A Frequencies -- 203.5949 223.5613 237.4604 Red. masses -- 5.0534 5.2210 6.5111 Frc consts -- 0.1234 0.1537 0.2163 IR Inten -- 0.4568 1.0037 0.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.21 -0.04 -0.00 0.26 0.02 -0.12 -0.04 2 6 0.02 -0.06 0.05 -0.01 0.05 0.09 0.08 -0.06 -0.01 3 6 0.04 -0.10 -0.01 0.01 0.05 -0.18 0.14 -0.04 0.01 4 6 0.07 -0.05 -0.03 -0.01 0.01 -0.22 0.21 0.03 0.02 5 6 0.04 0.03 -0.00 -0.02 -0.03 -0.01 0.20 0.10 0.02 6 6 -0.04 0.05 0.04 0.02 -0.01 0.20 0.17 0.10 0.01 7 6 -0.07 -0.02 -0.00 0.08 0.01 -0.00 0.12 0.03 0.01 8 6 -0.03 -0.09 -0.03 0.07 0.04 -0.22 0.14 -0.04 0.01 9 1 -0.06 -0.15 -0.07 0.10 0.07 -0.31 0.12 -0.06 0.01 10 1 -0.13 -0.01 -0.00 0.12 0.02 0.05 0.05 0.03 -0.00 11 1 -0.07 0.10 0.08 0.00 -0.01 0.47 0.15 0.15 0.01 12 1 0.07 0.08 0.00 -0.05 -0.07 0.05 0.22 0.12 0.02 13 1 0.13 -0.06 -0.04 -0.05 0.00 -0.30 0.30 0.02 0.03 14 8 -0.05 -0.04 -0.11 -0.00 0.04 0.19 0.14 -0.08 -0.04 15 1 -0.07 0.00 0.02 0.00 0.03 0.14 0.20 -0.14 -0.04 16 6 0.03 0.08 0.06 -0.02 -0.04 0.05 -0.08 -0.07 -0.02 17 8 0.00 0.07 0.17 0.02 -0.02 -0.15 -0.11 -0.06 -0.00 18 6 0.02 0.09 -0.19 -0.04 -0.07 -0.02 -0.14 -0.02 0.00 19 6 -0.06 0.09 -0.20 0.00 -0.07 -0.04 -0.16 -0.01 -0.00 20 6 -0.09 0.02 0.01 0.04 -0.01 -0.01 -0.15 0.04 0.00 21 6 -0.02 -0.04 0.18 0.01 0.03 0.04 -0.19 0.10 0.02 22 6 0.05 -0.05 0.00 -0.04 0.03 0.00 -0.20 0.10 0.02 23 6 0.06 0.02 -0.20 -0.07 -0.03 -0.04 -0.21 0.05 0.01 24 1 0.14 0.03 -0.26 -0.12 -0.04 -0.05 -0.28 0.04 0.01 25 1 0.10 -0.11 0.07 -0.07 0.06 0.02 -0.21 0.11 0.03 26 1 -0.03 -0.08 0.43 0.04 0.08 0.10 -0.17 0.13 0.03 27 1 -0.17 0.02 0.08 0.08 -0.01 -0.01 -0.09 0.04 -0.00 28 1 -0.10 0.13 -0.27 0.03 -0.11 -0.07 -0.15 -0.02 0.00 29 1 0.10 -0.01 0.30 -0.06 -0.01 0.30 0.03 -0.11 -0.05 10 11 12 A A A Frequencies -- 338.7103 364.8898 411.3067 Red. masses -- 5.1663 8.2877 2.8366 Frc consts -- 0.3492 0.6501 0.2827 IR Inten -- 3.8845 3.2978 0.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.06 0.12 0.09 -0.02 0.00 -0.00 0.00 2 6 0.05 -0.05 0.01 0.10 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.12 -0.03 0.00 -0.04 0.02 0.00 -0.00 -0.01 4 6 -0.14 0.05 -0.02 -0.06 -0.11 0.01 0.02 -0.03 -0.19 5 6 -0.11 -0.06 -0.00 -0.09 -0.09 -0.03 -0.03 0.03 0.19 6 6 -0.03 -0.08 -0.00 -0.18 -0.08 -0.00 -0.00 -0.00 -0.00 7 6 0.02 0.02 0.01 -0.16 -0.05 0.00 0.02 -0.02 -0.19 8 6 -0.03 0.13 -0.01 -0.12 -0.06 -0.02 -0.03 0.02 0.19 9 1 0.01 0.19 -0.01 -0.16 -0.14 -0.07 -0.06 0.07 0.45 10 1 0.13 0.01 0.03 -0.14 -0.06 0.02 0.04 -0.05 -0.39 11 1 -0.00 -0.15 -0.00 -0.19 -0.06 -0.00 -0.00 0.00 0.00 12 1 -0.16 -0.13 0.00 -0.04 -0.04 -0.06 -0.06 0.06 0.42 13 1 -0.24 0.07 -0.02 -0.10 -0.10 0.01 0.05 -0.05 -0.42 14 8 0.30 -0.09 0.02 0.29 0.02 0.01 -0.00 -0.00 0.00 15 1 0.44 -0.26 0.02 0.30 -0.02 -0.01 -0.01 0.01 -0.01 16 6 -0.02 -0.08 -0.00 0.14 0.08 0.01 0.01 -0.00 0.01 17 8 -0.13 -0.06 0.00 0.43 0.09 -0.01 0.02 -0.00 -0.00 18 6 0.06 0.13 -0.03 -0.05 -0.07 0.02 0.00 -0.00 0.00 19 6 -0.02 0.15 0.01 -0.11 -0.06 0.01 0.00 0.01 0.07 20 6 -0.09 0.04 0.00 -0.08 0.02 -0.01 -0.01 -0.01 -0.07 21 6 -0.05 -0.04 -0.01 -0.13 0.11 0.02 -0.00 0.00 0.00 22 6 0.06 -0.02 0.01 -0.14 0.11 0.01 0.01 0.01 0.07 23 6 0.11 0.10 -0.01 -0.14 0.02 0.00 -0.01 -0.00 -0.07 24 1 0.20 0.10 -0.02 -0.26 0.00 0.01 -0.02 -0.01 -0.16 25 1 0.12 -0.10 0.04 -0.15 0.12 0.02 0.02 0.02 0.15 26 1 -0.08 -0.11 -0.02 -0.11 0.15 0.03 -0.00 0.00 0.01 27 1 -0.18 0.04 0.01 0.02 0.02 -0.03 -0.02 -0.01 -0.15 28 1 -0.07 0.24 0.04 -0.10 -0.07 0.02 0.01 0.02 0.16 29 1 0.03 -0.16 0.04 0.20 0.09 -0.01 -0.00 0.01 -0.06 13 14 15 A A A Frequencies -- 411.8673 437.0564 459.4360 Red. masses -- 2.8375 3.9983 4.1692 Frc consts -- 0.2836 0.4500 0.5185 IR Inten -- 0.3938 0.6616 9.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.06 0.01 -0.02 -0.01 0.04 -0.12 2 6 0.00 0.00 0.01 -0.02 0.07 0.13 0.01 0.08 0.05 3 6 0.00 -0.00 0.00 0.00 -0.01 0.20 0.01 -0.01 0.18 4 6 0.01 -0.01 -0.07 0.04 -0.05 -0.05 0.03 -0.06 -0.03 5 6 -0.01 0.01 0.07 0.03 -0.02 -0.09 0.02 -0.03 -0.07 6 6 -0.01 -0.00 0.01 -0.04 0.02 0.15 -0.06 0.00 0.11 7 6 0.00 -0.01 -0.07 -0.02 -0.03 -0.10 -0.04 -0.03 -0.08 8 6 -0.01 0.01 0.06 -0.00 -0.06 -0.05 -0.02 -0.05 -0.02 9 1 -0.03 0.02 0.15 -0.01 -0.13 -0.22 -0.03 -0.12 -0.17 10 1 0.01 -0.02 -0.15 -0.02 -0.05 -0.26 -0.03 -0.05 -0.24 11 1 -0.01 0.00 0.02 -0.08 0.07 0.31 -0.09 0.04 0.22 12 1 -0.02 0.02 0.15 0.08 -0.01 -0.24 0.07 -0.01 -0.21 13 1 0.02 -0.02 -0.16 0.08 -0.07 -0.22 0.06 -0.07 -0.18 14 8 0.01 0.00 0.00 0.03 0.11 -0.06 0.13 0.08 -0.02 15 1 0.02 -0.00 -0.00 0.07 0.03 -0.04 0.23 -0.04 -0.11 16 6 0.00 -0.00 -0.01 -0.02 -0.05 -0.13 -0.05 0.03 0.06 17 8 0.01 -0.00 -0.00 -0.00 -0.07 0.07 -0.16 0.06 -0.02 18 6 0.00 0.00 0.00 -0.01 0.00 -0.20 -0.00 0.02 0.23 19 6 -0.02 -0.01 -0.18 0.01 0.03 0.07 0.03 -0.02 -0.04 20 6 0.01 0.02 0.19 -0.00 0.02 0.09 0.03 -0.03 -0.11 21 6 -0.01 0.00 -0.00 -0.02 -0.02 -0.15 0.07 -0.01 0.15 22 6 -0.02 -0.02 -0.19 0.03 0.01 0.10 -0.00 -0.04 -0.10 23 6 0.02 0.02 0.19 0.03 0.02 0.05 -0.01 -0.04 -0.04 24 1 0.05 0.04 0.43 0.06 0.04 0.20 0.00 -0.06 -0.25 25 1 -0.05 -0.04 -0.42 0.06 0.01 0.27 -0.04 -0.03 -0.29 26 1 -0.01 -0.00 -0.01 -0.05 -0.05 -0.32 0.10 0.02 0.31 27 1 0.03 0.04 0.40 0.00 0.03 0.23 -0.00 -0.05 -0.30 28 1 -0.05 -0.04 -0.45 0.01 0.08 0.25 0.03 -0.08 -0.22 29 1 -0.01 -0.00 0.02 -0.15 0.01 0.01 -0.03 0.04 -0.09 16 17 18 A A A Frequencies -- 496.8921 505.8796 621.8767 Red. masses -- 5.1877 5.8310 7.2041 Frc consts -- 0.7547 0.8792 1.6415 IR Inten -- 8.4042 11.1224 37.2056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.07 0.11 0.01 -0.00 0.26 -0.01 -0.00 2 6 -0.03 -0.14 0.05 0.00 -0.17 0.04 0.24 0.02 0.00 3 6 -0.10 0.07 0.19 -0.09 0.06 0.10 0.19 0.09 0.05 4 6 -0.06 0.10 -0.02 -0.08 0.10 -0.03 0.00 -0.14 0.04 5 6 -0.02 0.02 -0.10 -0.04 0.02 -0.05 -0.06 -0.10 -0.01 6 6 0.06 0.03 0.14 0.05 0.01 0.07 -0.20 -0.07 0.01 7 6 0.09 0.02 -0.08 0.07 0.02 -0.05 -0.02 0.20 -0.05 8 6 0.03 0.08 -0.02 0.01 0.08 0.01 0.02 0.17 0.00 9 1 0.12 0.14 -0.20 0.09 0.16 -0.11 -0.08 0.01 -0.06 10 1 0.14 -0.01 -0.27 0.12 -0.00 -0.18 0.17 0.17 -0.11 11 1 0.07 -0.00 0.24 0.06 -0.03 0.12 -0.15 -0.18 0.00 12 1 -0.05 -0.09 -0.30 -0.08 -0.08 -0.16 0.06 0.05 -0.10 13 1 -0.06 0.08 -0.19 -0.08 0.08 -0.14 -0.17 -0.13 -0.05 14 8 -0.18 -0.13 -0.04 0.04 -0.23 -0.04 -0.15 0.01 0.00 15 1 -0.32 0.04 -0.09 0.03 -0.13 -0.03 -0.23 0.19 0.02 16 6 0.08 -0.07 0.02 -0.04 0.23 -0.04 0.17 -0.01 -0.01 17 8 0.21 -0.10 -0.02 -0.06 0.26 0.05 -0.21 -0.01 0.00 18 6 0.08 0.03 0.12 -0.12 -0.06 -0.10 0.13 -0.05 -0.04 19 6 -0.04 0.04 -0.00 0.03 -0.10 -0.01 0.05 -0.12 -0.01 20 6 -0.08 0.02 -0.05 0.10 -0.03 0.04 0.00 -0.19 0.03 21 6 -0.08 0.04 0.09 0.09 -0.03 -0.08 -0.15 0.03 -0.01 22 6 0.00 0.04 -0.06 -0.04 -0.05 0.05 -0.09 0.06 0.02 23 6 0.04 0.08 -0.01 -0.09 -0.13 0.02 -0.02 0.12 -0.03 24 1 -0.00 0.07 -0.12 -0.08 -0.12 0.13 -0.15 0.11 0.04 25 1 0.04 -0.04 -0.19 -0.11 0.08 0.17 -0.00 -0.06 0.08 26 1 -0.09 0.01 0.15 0.12 0.03 -0.12 -0.09 0.17 -0.01 27 1 -0.09 0.01 -0.17 0.13 -0.01 0.17 0.13 -0.17 0.08 28 1 -0.10 0.11 -0.11 0.14 -0.22 0.11 -0.02 -0.01 0.04 29 1 0.03 -0.08 -0.08 0.41 0.01 0.02 0.18 -0.02 0.02 19 20 21 A A A Frequencies -- 635.1173 635.9070 681.6941 Red. masses -- 6.4240 6.4674 4.7707 Frc consts -- 1.5267 1.5409 1.3062 IR Inten -- 0.2623 9.7268 0.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.07 -0.01 -0.00 0.01 0.00 -0.04 2 6 0.01 0.00 -0.01 0.08 0.00 0.02 0.01 -0.04 0.36 3 6 0.05 -0.08 0.02 0.02 0.12 -0.01 0.01 0.01 0.01 4 6 -0.08 -0.21 0.02 0.10 0.17 -0.00 0.01 -0.01 -0.13 5 6 -0.23 0.07 -0.04 0.23 -0.11 0.04 -0.03 0.01 0.11 6 6 -0.05 0.09 -0.02 -0.02 -0.12 0.02 0.01 -0.03 -0.15 7 6 0.09 0.24 -0.02 -0.11 -0.17 0.01 -0.00 0.04 0.11 8 6 0.21 -0.05 0.03 -0.22 0.13 -0.04 0.02 0.01 -0.14 9 1 0.13 -0.16 0.04 -0.17 0.18 -0.05 0.00 0.03 -0.00 10 1 -0.01 0.24 -0.04 0.09 -0.19 0.02 -0.02 0.09 0.45 11 1 0.07 -0.18 0.04 -0.14 0.13 -0.04 0.01 -0.04 -0.07 12 1 -0.15 0.17 -0.05 0.20 -0.17 0.03 -0.08 0.05 0.44 13 1 0.02 -0.22 0.03 -0.08 0.19 -0.04 -0.03 0.01 -0.00 14 8 0.01 -0.01 0.00 -0.05 0.01 -0.01 -0.01 -0.01 -0.09 15 1 0.02 -0.02 -0.00 -0.09 0.07 0.00 -0.01 0.01 -0.11 16 6 0.01 -0.01 -0.00 0.05 0.00 -0.01 0.00 0.03 -0.24 17 8 -0.02 -0.01 0.00 -0.08 -0.01 0.01 -0.00 0.00 0.07 18 6 -0.04 -0.09 0.02 -0.01 -0.11 0.01 0.00 -0.01 -0.01 19 6 -0.21 -0.06 0.03 -0.21 -0.11 0.03 0.01 -0.01 0.10 20 6 -0.09 0.23 -0.01 -0.09 0.18 -0.01 -0.00 -0.03 -0.09 21 6 0.04 0.09 -0.01 0.00 0.11 -0.01 0.01 0.02 0.11 22 6 0.23 0.07 -0.04 0.22 0.09 -0.03 -0.02 -0.00 -0.09 23 6 0.08 -0.21 0.01 0.08 -0.19 0.00 0.00 0.01 0.10 24 1 -0.03 -0.22 0.03 -0.07 -0.20 0.04 -0.01 -0.00 0.03 25 1 0.16 0.17 -0.03 0.17 0.16 -0.02 -0.05 -0.03 -0.32 26 1 -0.08 -0.18 0.04 -0.11 -0.13 0.04 0.01 0.03 0.09 27 1 0.03 0.24 -0.02 0.07 0.20 -0.01 -0.01 -0.05 -0.31 28 1 -0.14 -0.17 0.04 -0.15 -0.18 0.04 0.00 -0.01 0.05 29 1 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.11 22 23 24 A A A Frequencies -- 698.2440 699.2368 702.2989 Red. masses -- 4.5454 1.8508 1.5580 Frc consts -- 1.3057 0.5332 0.4528 IR Inten -- 12.4533 55.2340 0.8749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 -0.00 -0.02 0.02 -0.00 0.00 0.01 2 6 0.07 -0.02 -0.04 0.01 -0.00 0.02 -0.00 0.01 -0.07 3 6 0.12 0.07 0.04 0.04 0.00 -0.07 -0.01 0.00 0.05 4 6 0.08 -0.08 0.00 0.01 -0.01 0.07 0.00 -0.00 -0.02 5 6 0.07 -0.09 0.07 0.03 -0.03 -0.10 -0.01 0.01 0.06 6 6 -0.13 -0.07 -0.02 -0.04 -0.01 0.05 0.01 0.00 -0.01 7 6 -0.02 0.13 0.02 0.01 0.01 -0.11 -0.01 0.00 0.06 8 6 -0.01 0.13 -0.03 -0.01 0.03 0.04 0.00 -0.01 -0.01 9 1 -0.06 -0.00 -0.22 -0.07 0.07 0.41 0.04 -0.06 -0.31 10 1 0.18 0.10 -0.12 0.01 0.04 0.15 0.02 -0.04 -0.21 11 1 -0.09 -0.10 -0.24 -0.09 0.05 0.45 0.05 -0.04 -0.35 12 1 0.18 0.02 -0.09 0.02 0.03 0.12 0.03 -0.02 -0.19 13 1 -0.04 -0.10 -0.20 -0.06 0.03 0.37 0.04 -0.04 -0.28 14 8 -0.05 -0.03 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.02 15 1 -0.13 0.10 0.05 -0.03 0.02 -0.02 0.00 -0.00 0.03 16 6 -0.08 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 17 8 0.10 -0.05 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 18 6 -0.15 0.09 0.03 -0.04 0.01 -0.06 -0.01 -0.01 -0.07 19 6 0.03 0.18 -0.02 0.01 0.04 0.04 0.00 0.01 0.04 20 6 0.03 0.16 0.01 -0.00 0.02 -0.09 -0.01 -0.01 -0.10 21 6 0.16 -0.09 -0.01 0.04 -0.01 0.04 0.01 0.00 0.04 22 6 -0.09 -0.12 0.05 -0.03 -0.03 -0.08 -0.01 -0.01 -0.10 23 6 -0.10 -0.09 0.01 -0.01 -0.01 0.06 0.01 0.01 0.05 24 1 0.07 -0.09 -0.17 0.04 0.01 0.27 0.04 0.03 0.37 25 1 -0.22 0.03 -0.10 -0.04 0.02 0.06 0.02 0.01 0.15 26 1 0.14 -0.11 -0.20 0.07 0.02 0.33 0.05 0.04 0.45 27 1 -0.23 0.13 -0.13 -0.03 0.04 0.09 0.02 0.02 0.17 28 1 0.10 0.04 -0.19 0.05 0.05 0.30 0.04 0.05 0.40 29 1 -0.02 -0.12 0.23 -0.01 0.01 -0.23 0.01 -0.01 0.06 25 26 27 A A A Frequencies -- 720.1226 766.8304 801.7298 Red. masses -- 2.1540 1.2533 3.0666 Frc consts -- 0.6581 0.4342 1.1613 IR Inten -- 13.2230 110.4173 6.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.05 -0.00 0.01 -0.09 -0.10 -0.01 0.03 2 6 0.00 -0.02 0.13 -0.00 -0.00 -0.02 -0.08 -0.01 -0.16 3 6 0.01 0.01 0.04 -0.01 0.01 0.05 -0.01 0.03 0.18 4 6 0.01 -0.01 -0.04 0.00 -0.00 -0.03 0.06 -0.05 -0.03 5 6 -0.00 -0.00 0.04 0.00 -0.00 -0.01 0.07 -0.05 0.02 6 6 -0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.04 -0.03 -0.10 7 6 -0.01 0.02 0.04 0.01 0.00 -0.01 0.00 0.07 -0.01 8 6 0.01 0.01 -0.07 0.00 0.00 -0.02 0.01 0.04 -0.07 9 1 0.00 0.02 -0.00 -0.02 -0.00 0.05 -0.03 0.03 0.01 10 1 -0.01 0.04 0.18 -0.02 0.04 0.23 0.03 0.13 0.42 11 1 -0.01 -0.01 -0.01 -0.03 0.03 0.24 -0.11 0.04 0.37 12 1 -0.01 0.02 0.14 -0.04 0.03 0.26 0.09 0.08 0.34 13 1 -0.00 -0.01 -0.04 -0.01 0.01 0.09 0.04 -0.06 -0.09 14 8 -0.01 0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.05 0.02 15 1 -0.02 0.03 -0.21 -0.00 -0.01 0.07 0.02 -0.06 -0.01 16 6 -0.00 -0.02 0.19 0.00 -0.00 -0.00 -0.07 0.02 0.12 17 8 0.01 -0.00 -0.06 0.00 -0.00 0.01 0.03 0.05 -0.02 18 6 -0.01 0.01 0.05 0.01 0.00 0.05 -0.00 -0.02 -0.13 19 6 -0.01 0.01 -0.10 -0.00 0.00 -0.02 0.00 -0.04 0.05 20 6 0.00 0.02 0.03 -0.00 0.00 -0.01 0.00 -0.06 0.01 21 6 0.01 -0.02 -0.09 -0.01 -0.00 -0.04 -0.03 0.02 0.07 22 6 -0.00 -0.01 0.03 0.00 -0.00 -0.01 0.06 0.04 -0.01 23 6 -0.01 -0.01 -0.07 -0.00 -0.00 -0.03 0.05 0.04 0.02 24 1 0.02 0.01 0.09 0.01 0.01 0.07 0.03 0.05 0.06 25 1 0.03 0.04 0.37 0.03 0.02 0.23 0.08 -0.05 -0.26 26 1 0.04 0.00 0.19 0.02 0.02 0.21 -0.08 -0.02 -0.28 27 1 0.02 0.06 0.42 0.02 0.03 0.22 0.04 -0.09 -0.32 28 1 0.02 0.05 0.16 0.02 -0.00 0.05 -0.03 -0.02 -0.02 29 1 -0.00 0.07 -0.63 0.00 -0.12 0.78 -0.06 0.02 -0.19 28 29 30 A A A Frequencies -- 806.6868 833.0469 853.6281 Red. masses -- 4.0431 3.1703 1.2556 Frc consts -- 1.5501 1.2962 0.5391 IR Inten -- 4.1405 1.0248 0.4506 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.03 0.00 0.05 -0.20 -0.01 0.00 0.01 2 6 0.14 0.04 -0.10 0.00 -0.02 0.16 -0.00 0.00 -0.00 3 6 -0.04 0.01 0.14 0.01 -0.02 -0.11 -0.00 -0.00 0.00 4 6 -0.08 0.07 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.06 5 6 -0.11 0.08 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.07 6 6 0.09 0.02 -0.07 -0.00 0.00 0.05 0.00 -0.00 -0.01 7 6 -0.01 -0.13 0.01 0.00 0.01 0.01 -0.01 0.01 0.06 8 6 0.00 -0.10 -0.03 -0.01 0.01 0.03 -0.01 0.02 0.08 9 1 0.04 -0.05 -0.02 -0.00 0.00 -0.00 0.07 -0.07 -0.48 10 1 -0.21 -0.08 0.31 0.04 -0.03 -0.23 0.06 -0.05 -0.40 11 1 0.04 0.07 0.33 0.04 -0.04 -0.21 -0.01 0.01 0.08 12 1 -0.25 -0.02 0.27 0.00 -0.02 -0.11 -0.06 0.06 0.48 13 1 -0.04 0.07 -0.06 -0.02 0.02 0.14 -0.05 0.05 0.42 14 8 -0.04 0.08 0.02 0.00 -0.00 -0.02 -0.00 -0.00 0.00 15 1 -0.08 0.14 0.01 0.01 -0.00 -0.11 0.00 -0.00 -0.00 16 6 0.13 -0.05 0.07 0.00 -0.03 0.25 -0.00 -0.00 0.00 17 8 -0.06 -0.07 -0.02 -0.01 -0.00 -0.05 0.00 -0.00 -0.00 18 6 -0.03 0.00 -0.10 -0.02 -0.02 -0.18 -0.00 0.00 -0.00 19 6 0.00 0.08 0.02 0.01 0.01 0.05 -0.00 -0.01 -0.03 20 6 -0.01 0.11 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.02 21 6 0.07 -0.02 0.05 0.01 0.01 0.08 0.00 0.00 0.01 22 6 -0.09 -0.06 0.02 0.01 0.00 -0.01 0.01 0.00 0.03 23 6 -0.07 -0.07 0.04 0.01 0.00 0.01 0.00 0.00 0.02 24 1 -0.04 -0.07 0.04 0.02 0.02 0.23 -0.01 -0.01 -0.17 25 1 -0.20 0.03 -0.20 -0.01 -0.02 -0.17 -0.02 -0.02 -0.21 26 1 0.04 -0.05 -0.24 -0.05 -0.05 -0.35 -0.01 -0.00 -0.05 27 1 -0.16 0.08 -0.23 -0.06 -0.04 -0.41 0.02 0.01 0.16 28 1 0.04 0.03 0.01 0.00 -0.00 -0.01 0.02 0.02 0.20 29 1 0.17 0.02 -0.16 0.01 -0.06 0.51 0.01 0.01 -0.05 31 32 33 A A A Frequencies -- 856.4798 935.6487 945.5704 Red. masses -- 1.2577 4.6776 1.5024 Frc consts -- 0.5436 2.4127 0.7914 IR Inten -- 0.3198 0.4473 0.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 0.40 0.04 0.01 0.04 0.01 2 6 0.00 0.00 -0.01 -0.15 0.01 0.01 -0.01 0.00 -0.04 3 6 -0.00 0.00 0.01 -0.06 -0.03 -0.03 -0.02 0.01 0.08 4 6 0.00 -0.00 -0.03 0.02 -0.02 0.04 0.01 -0.01 -0.09 5 6 0.00 -0.00 -0.03 0.07 -0.03 0.03 0.01 -0.01 -0.02 6 6 0.00 -0.00 -0.01 -0.02 -0.02 -0.04 -0.02 0.01 0.09 7 6 -0.00 0.00 0.03 0.01 0.07 -0.03 -0.00 0.01 0.03 8 6 -0.00 0.01 0.03 -0.01 0.05 0.04 0.02 -0.01 -0.10 9 1 0.03 -0.03 -0.20 0.07 0.06 -0.24 -0.07 0.10 0.54 10 1 0.02 -0.02 -0.16 0.07 0.08 0.12 0.03 -0.02 -0.14 11 1 -0.01 0.00 0.04 -0.06 0.03 0.23 0.06 -0.07 -0.53 12 1 -0.03 0.03 0.20 0.12 0.01 -0.05 -0.00 0.02 0.11 13 1 -0.02 0.02 0.16 0.07 -0.05 -0.21 -0.05 0.06 0.47 14 8 0.00 -0.00 -0.00 0.04 -0.16 -0.02 0.00 -0.02 0.00 15 1 -0.00 0.00 -0.00 0.18 -0.38 -0.03 0.01 -0.04 -0.00 16 6 0.00 0.00 -0.02 0.15 -0.09 -0.00 0.02 -0.01 0.01 17 8 -0.00 -0.00 0.00 -0.07 -0.12 -0.01 -0.01 -0.01 -0.00 18 6 0.00 0.00 0.01 0.07 -0.04 -0.02 0.01 -0.01 -0.02 19 6 0.01 0.01 0.07 0.01 0.05 0.02 0.00 0.01 0.04 20 6 0.01 0.01 0.06 -0.02 0.08 -0.02 -0.00 0.01 -0.02 21 6 -0.00 -0.00 -0.02 0.03 -0.02 -0.02 -0.00 -0.00 -0.03 22 6 -0.01 -0.01 -0.07 -0.07 -0.04 0.02 -0.01 -0.01 0.01 23 6 -0.01 -0.01 -0.06 -0.03 -0.02 0.02 -0.00 -0.00 0.02 24 1 0.03 0.03 0.38 -0.07 -0.04 -0.11 -0.02 -0.02 -0.13 25 1 0.05 0.05 0.51 -0.13 0.02 -0.05 -0.03 -0.00 -0.06 26 1 0.01 0.01 0.11 0.04 0.00 0.13 0.02 0.02 0.16 27 1 -0.05 -0.04 -0.38 -0.09 0.09 0.09 -0.00 0.02 0.08 28 1 -0.05 -0.05 -0.49 -0.05 0.09 -0.15 -0.02 -0.01 -0.19 29 1 -0.01 0.02 -0.12 0.02 0.41 -0.01 -0.01 0.04 -0.01 34 35 36 A A A Frequencies -- 947.8128 986.0248 988.0092 Red. masses -- 1.5181 1.3772 1.3725 Frc consts -- 0.8035 0.7889 0.7894 IR Inten -- 1.8773 0.4194 0.4892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.00 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.02 0.01 -0.01 -0.09 0.00 -0.00 -0.01 5 6 0.01 -0.01 -0.00 -0.01 0.01 0.06 -0.00 0.00 0.01 6 6 -0.01 0.00 0.03 -0.00 0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.02 -0.01 -0.11 0.00 -0.00 -0.01 8 6 0.00 0.00 -0.03 -0.02 0.01 0.08 -0.00 0.00 0.01 9 1 -0.02 0.04 0.15 0.05 -0.07 -0.42 0.01 -0.01 -0.06 10 1 0.02 0.01 -0.02 -0.07 0.08 0.59 -0.01 0.01 0.08 11 1 0.01 -0.02 -0.16 0.04 -0.03 -0.23 0.00 -0.00 -0.02 12 1 0.02 0.01 0.03 0.04 -0.05 -0.33 0.00 -0.01 -0.05 13 1 -0.01 0.01 0.14 -0.05 0.06 0.48 -0.01 0.01 0.06 14 8 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.05 0.02 -0.00 0.01 0.00 -0.00 0.01 -0.01 16 6 0.02 -0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 17 8 -0.01 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.08 -0.00 0.00 -0.00 0.00 0.00 0.02 19 6 -0.01 -0.01 -0.11 -0.00 -0.00 -0.01 0.01 0.01 0.07 20 6 0.00 0.01 0.04 0.00 -0.00 0.02 -0.01 -0.01 -0.11 21 6 0.02 0.01 0.09 -0.00 -0.00 -0.01 0.01 0.01 0.06 22 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 0.04 23 6 -0.01 -0.01 -0.07 0.00 0.00 0.01 -0.01 -0.01 -0.09 24 1 0.02 0.03 0.42 -0.00 -0.00 -0.07 0.03 0.04 0.48 25 1 0.00 0.02 0.18 0.01 0.00 0.02 -0.02 -0.02 -0.20 26 1 -0.05 -0.05 -0.52 0.01 0.01 0.06 -0.04 -0.04 -0.37 27 1 -0.04 -0.01 -0.21 -0.01 -0.01 -0.08 0.06 0.06 0.61 28 1 0.05 0.09 0.58 0.01 0.00 0.04 -0.04 -0.05 -0.39 29 1 0.00 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.02 37 38 39 A A A Frequencies -- 1005.1635 1007.7945 1019.4346 Red. masses -- 1.3154 1.3224 6.1561 Frc consts -- 0.7830 0.7914 3.7694 IR Inten -- 0.4525 0.4576 2.7042 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 0.04 0.00 2 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 3 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 0.01 0.00 4 6 -0.01 0.01 0.07 0.00 0.00 -0.00 0.03 0.36 -0.04 5 6 0.01 -0.01 -0.10 -0.00 0.00 -0.00 0.00 -0.01 0.00 6 6 -0.01 0.01 0.09 -0.00 -0.00 0.00 -0.32 -0.15 -0.02 7 6 0.01 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 0.02 -0.01 8 6 -0.01 0.00 0.02 0.00 -0.00 0.00 0.28 -0.20 0.07 9 1 0.02 -0.03 -0.16 0.00 -0.00 -0.00 0.24 -0.30 0.03 10 1 -0.05 0.05 0.36 -0.00 -0.00 0.00 0.02 0.00 0.04 11 1 0.07 -0.06 -0.51 -0.00 -0.00 -0.00 -0.32 -0.18 -0.04 12 1 -0.08 0.07 0.59 -0.00 0.00 0.00 -0.02 -0.00 0.01 13 1 0.04 -0.05 -0.41 0.00 0.00 0.00 -0.02 0.38 -0.05 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 15 1 0.00 0.00 -0.03 -0.00 0.00 -0.03 -0.02 -0.00 0.07 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.00 17 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 18 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 0.01 0.01 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.12 -0.08 0.02 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 0.00 21 6 0.00 -0.00 -0.00 0.00 0.01 0.08 0.14 -0.08 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.02 0.01 -0.00 23 6 0.00 0.00 -0.00 0.01 0.01 0.08 -0.01 0.17 -0.02 24 1 0.00 0.00 0.00 -0.02 -0.04 -0.52 -0.01 0.18 -0.00 25 1 0.00 -0.00 -0.00 0.07 0.06 0.62 0.04 0.01 -0.01 26 1 -0.00 -0.00 0.00 -0.06 -0.04 -0.46 0.13 -0.11 -0.01 27 1 -0.00 -0.00 0.00 0.04 0.03 0.28 -0.03 -0.02 0.01 28 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.11 -0.10 -0.12 0.02 29 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 0.02 40 41 42 A A A Frequencies -- 1020.1353 1035.3310 1044.3872 Red. masses -- 6.2082 1.0823 2.9989 Frc consts -- 3.8066 0.6836 1.9273 IR Inten -- 3.0160 68.2438 20.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.08 -0.01 2 6 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.02 -0.00 3 6 0.01 0.00 0.00 -0.00 0.00 0.01 -0.06 -0.02 -0.01 4 6 -0.01 -0.16 0.02 -0.00 -0.00 0.00 -0.03 0.04 -0.01 5 6 -0.02 0.02 -0.00 0.01 -0.00 -0.00 0.09 -0.11 0.03 6 6 0.15 0.07 0.01 0.01 0.00 0.00 0.04 0.02 0.00 7 6 -0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.02 0.14 -0.02 8 6 -0.13 0.10 -0.03 -0.00 -0.00 -0.00 0.01 -0.06 0.01 9 1 -0.11 0.14 -0.01 -0.00 -0.00 0.00 -0.09 -0.20 0.01 10 1 -0.00 -0.03 -0.02 -0.02 0.01 0.00 -0.21 0.16 -0.05 11 1 0.15 0.07 0.02 0.01 0.01 -0.02 0.05 0.03 -0.00 12 1 -0.02 0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.26 0.03 13 1 0.01 -0.17 0.03 -0.02 -0.01 -0.02 -0.18 0.05 -0.03 14 8 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 0.00 0.05 0.01 15 1 -0.00 0.00 0.02 0.02 -0.11 0.99 0.02 -0.01 -0.07 16 6 0.01 -0.01 0.00 0.00 -0.00 0.02 0.06 0.01 0.00 17 8 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.04 0.01 18 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.02 -0.01 19 6 -0.29 -0.20 0.06 0.00 0.00 0.00 -0.02 -0.09 0.01 20 6 -0.00 0.03 -0.01 0.00 0.00 -0.00 0.04 0.18 -0.02 21 6 0.32 -0.16 -0.02 -0.00 0.00 0.00 -0.07 0.05 0.00 22 6 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.14 -0.16 0.03 23 6 -0.02 0.36 -0.03 0.00 -0.00 0.00 0.06 0.04 -0.01 24 1 0.00 0.38 -0.04 0.01 -0.00 -0.01 0.36 0.06 -0.03 25 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.38 0.02 26 1 0.33 -0.18 -0.03 -0.00 0.00 -0.01 -0.06 0.10 -0.00 27 1 -0.02 0.01 0.02 0.01 0.00 0.01 0.36 0.21 -0.06 28 1 -0.25 -0.29 0.02 -0.00 0.00 -0.01 0.12 -0.29 0.01 29 1 -0.05 0.01 0.01 -0.00 0.01 -0.08 -0.02 -0.09 -0.01 43 44 45 A A A Frequencies -- 1049.3265 1077.4024 1099.0260 Red. masses -- 2.2489 2.9208 1.6687 Frc consts -- 1.4589 1.9976 1.1875 IR Inten -- 9.9616 55.8976 13.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.04 -0.15 -0.02 -0.05 0.03 0.00 2 6 0.00 -0.00 -0.00 -0.10 -0.04 -0.00 0.05 0.03 -0.00 3 6 -0.02 -0.01 -0.00 -0.12 -0.04 -0.02 0.08 0.01 0.01 4 6 -0.06 0.04 -0.02 0.04 -0.01 0.01 0.02 0.05 -0.00 5 6 0.09 -0.13 0.03 0.03 0.02 -0.00 -0.06 0.02 -0.01 6 6 0.10 0.04 0.01 -0.08 -0.03 -0.01 0.04 -0.03 0.01 7 6 -0.05 0.16 -0.03 0.05 0.01 0.00 -0.00 0.01 -0.00 8 6 -0.01 -0.07 0.01 0.01 0.02 0.00 -0.05 -0.01 -0.01 9 1 -0.18 -0.30 0.03 0.11 0.14 -0.05 -0.21 -0.23 0.00 10 1 -0.35 0.19 -0.08 0.26 -0.01 0.05 0.03 0.00 0.00 11 1 0.11 0.04 0.01 -0.08 -0.04 -0.01 0.12 -0.20 0.04 12 1 -0.09 -0.39 0.03 0.15 0.20 0.00 -0.17 -0.12 -0.01 13 1 -0.33 0.06 -0.04 0.29 -0.04 0.02 0.09 0.05 0.01 14 8 0.00 0.01 0.00 0.01 0.09 0.01 0.00 -0.06 -0.01 15 1 0.00 0.01 -0.04 0.05 -0.06 -0.03 -0.03 0.01 0.01 16 6 0.02 -0.00 0.00 0.17 0.03 0.01 0.00 0.00 0.01 17 8 -0.00 0.00 0.00 -0.02 0.08 0.01 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.17 -0.03 -0.03 0.00 0.04 -0.00 19 6 -0.01 0.05 -0.00 -0.06 0.02 0.01 -0.08 0.00 0.01 20 6 -0.04 -0.10 0.01 -0.04 -0.01 0.00 0.03 -0.06 0.00 21 6 0.07 -0.04 -0.00 0.10 -0.00 -0.01 0.02 0.06 -0.01 22 6 0.06 0.09 -0.02 -0.08 0.01 0.01 -0.06 -0.02 0.01 23 6 -0.04 -0.03 0.01 -0.02 -0.06 0.01 0.06 -0.06 -0.00 24 1 -0.27 -0.05 0.00 -0.19 -0.09 -0.01 0.41 -0.04 -0.02 25 1 -0.06 0.28 -0.01 -0.29 0.31 0.02 -0.15 0.11 -0.00 26 1 0.08 -0.04 -0.01 0.18 0.16 -0.04 0.17 0.38 -0.06 27 1 -0.26 -0.12 0.05 -0.19 -0.03 0.03 0.23 -0.05 -0.02 28 1 -0.12 0.21 -0.02 -0.26 0.31 -0.04 -0.26 0.25 0.01 29 1 -0.02 -0.01 -0.00 -0.20 -0.17 0.03 -0.41 0.03 0.01 46 47 48 A A A Frequencies -- 1108.5548 1126.5042 1184.8826 Red. masses -- 1.6052 2.1242 1.1350 Frc consts -- 1.1622 1.5883 0.9388 IR Inten -- 14.8161 5.4184 2.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.10 0.02 0.00 -0.00 0.00 0.00 2 6 0.01 0.02 0.01 -0.04 -0.06 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.06 -0.01 -0.11 -0.07 -0.00 0.01 0.00 0.00 4 6 -0.07 -0.07 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 5 6 0.06 -0.02 0.01 0.03 -0.01 0.00 0.00 0.01 -0.00 6 6 -0.03 0.07 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 7 6 -0.03 -0.08 0.01 0.02 0.07 -0.01 -0.01 -0.00 -0.00 8 6 0.11 -0.00 0.02 -0.03 0.01 -0.01 -0.00 0.00 -0.00 9 1 0.29 0.24 -0.01 0.05 0.14 0.02 0.00 0.00 0.00 10 1 -0.24 -0.07 -0.02 0.11 0.06 -0.00 -0.05 0.00 -0.01 11 1 -0.22 0.47 -0.09 0.05 -0.14 0.03 0.03 -0.06 0.01 12 1 0.18 0.13 0.00 0.05 0.01 0.01 0.02 0.04 -0.00 13 1 -0.46 -0.04 -0.04 0.27 -0.02 0.03 -0.03 0.00 -0.00 14 8 -0.00 -0.02 -0.00 0.00 0.10 0.01 -0.00 -0.00 -0.00 15 1 -0.01 0.01 -0.03 0.04 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.01 -0.00 0.00 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 17 8 0.00 -0.01 -0.00 0.00 -0.08 -0.01 0.00 -0.00 -0.00 18 6 -0.01 0.03 -0.00 -0.11 0.07 0.01 0.00 0.00 -0.00 19 6 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.00 -0.01 0.00 20 6 0.01 -0.04 0.00 0.02 -0.09 0.01 -0.04 -0.00 0.01 21 6 0.02 0.03 -0.01 0.01 0.04 -0.00 0.03 0.06 -0.01 22 6 -0.03 -0.01 0.00 0.01 0.01 -0.00 0.03 -0.05 0.00 23 6 0.03 -0.03 -0.00 0.04 -0.02 -0.01 -0.02 -0.00 0.00 24 1 0.25 -0.02 -0.01 0.45 0.01 -0.02 -0.24 -0.02 0.02 25 1 -0.09 0.08 -0.00 -0.04 0.08 -0.01 0.30 -0.44 0.01 26 1 0.11 0.22 -0.03 0.11 0.25 -0.04 0.29 0.60 -0.09 27 1 0.11 -0.04 -0.01 0.13 -0.08 0.00 -0.41 -0.03 0.05 28 1 -0.14 0.12 -0.00 -0.05 -0.03 -0.02 0.05 -0.08 0.00 29 1 0.02 -0.00 0.03 0.67 0.02 0.00 0.02 0.00 -0.00 49 50 51 A A A Frequencies -- 1186.4010 1205.5262 1209.1731 Red. masses -- 1.1341 1.1650 1.1607 Frc consts -- 0.9405 0.9975 0.9999 IR Inten -- 0.6544 19.8738 15.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 -0.00 0.02 0.00 0.00 2 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 3 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 4 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.01 5 6 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.03 0.04 -0.00 6 6 -0.03 0.06 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 7 6 0.05 -0.00 0.01 -0.00 0.01 -0.00 0.06 0.00 0.01 8 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.04 -0.00 9 1 -0.09 -0.12 0.01 0.05 0.07 -0.00 -0.30 -0.40 0.03 10 1 0.46 -0.03 0.06 -0.04 0.01 -0.01 0.53 -0.03 0.07 11 1 -0.27 0.59 -0.11 -0.01 0.01 -0.00 -0.00 0.02 -0.00 12 1 -0.30 -0.42 0.02 -0.02 -0.04 0.00 0.26 0.37 -0.01 13 1 0.21 -0.02 0.03 0.08 -0.01 0.01 -0.47 0.04 -0.06 14 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.00 0.00 0.01 -0.01 0.04 0.00 0.01 -0.02 -0.01 16 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 18 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 19 6 0.00 -0.00 0.00 -0.05 0.05 0.00 -0.01 0.01 0.00 20 6 -0.00 -0.00 0.00 0.06 -0.00 -0.01 0.01 -0.00 -0.00 21 6 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 22 6 0.01 -0.00 -0.00 0.02 -0.04 0.00 0.01 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.01 0.00 0.00 24 1 -0.01 0.00 0.00 -0.45 -0.04 0.04 -0.04 -0.00 0.00 25 1 0.03 -0.04 0.00 0.22 -0.33 0.01 0.04 -0.04 0.00 26 1 0.03 0.06 -0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.00 27 1 -0.04 -0.01 0.01 0.57 0.03 -0.06 0.08 -0.00 -0.01 28 1 0.02 -0.02 0.00 -0.31 0.41 -0.02 -0.03 0.03 -0.00 29 1 0.01 0.00 -0.01 0.04 0.00 0.02 0.04 0.00 -0.01 52 53 54 A A A Frequencies -- 1242.1562 1303.3668 1321.1203 Red. masses -- 2.1981 3.3061 4.0736 Frc consts -- 1.9982 3.3090 4.1891 IR Inten -- 147.5356 108.2985 48.6536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.06 0.01 0.07 -0.03 -0.01 2 6 -0.07 -0.04 -0.00 0.22 0.03 0.00 0.01 0.13 0.02 3 6 0.13 0.06 0.01 -0.16 -0.13 -0.00 -0.18 0.28 -0.06 4 6 0.03 0.00 0.00 -0.07 0.01 -0.01 0.13 -0.05 0.02 5 6 -0.05 0.01 -0.01 0.07 0.00 0.01 -0.07 -0.15 0.01 6 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.05 0.12 -0.02 7 6 -0.02 -0.03 0.00 -0.00 0.06 -0.01 0.17 -0.02 0.03 8 6 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.07 -0.15 0.01 9 1 -0.10 -0.13 0.02 0.13 0.20 -0.00 -0.18 -0.31 0.03 10 1 -0.05 -0.03 -0.01 0.26 0.05 0.03 -0.36 0.01 -0.06 11 1 0.02 -0.01 0.00 -0.03 0.05 -0.01 0.08 -0.17 0.03 12 1 -0.13 -0.10 -0.01 0.14 0.10 0.01 0.30 0.35 -0.00 13 1 -0.14 0.02 -0.01 0.13 -0.01 0.01 0.40 -0.07 0.06 14 8 0.00 0.03 0.00 0.03 -0.04 -0.01 -0.03 -0.08 -0.01 15 1 0.01 -0.01 0.00 -0.24 0.52 0.06 -0.01 0.02 -0.00 16 6 -0.15 0.02 0.00 -0.21 0.04 0.00 -0.04 -0.04 -0.00 17 8 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.00 18 6 0.18 -0.09 -0.01 0.08 -0.16 0.01 -0.01 -0.05 0.01 19 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 20 6 -0.02 0.05 -0.00 0.03 0.06 -0.01 0.02 0.01 -0.00 21 6 0.02 -0.01 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 22 6 -0.07 -0.01 0.01 -0.06 0.03 0.00 -0.01 0.02 -0.00 23 6 0.05 -0.00 -0.00 0.08 0.02 -0.01 0.02 0.01 -0.00 24 1 -0.11 -0.02 0.00 0.08 0.02 -0.01 0.06 0.01 -0.01 25 1 -0.18 0.15 0.01 -0.05 0.00 0.01 0.03 -0.04 0.00 26 1 0.04 0.05 -0.01 0.03 0.06 -0.01 0.01 0.03 -0.01 27 1 -0.10 0.04 0.01 -0.33 0.04 0.03 -0.06 0.00 0.01 28 1 -0.15 0.21 -0.02 -0.14 0.23 0.01 -0.05 0.08 -0.01 29 1 0.81 0.02 0.00 -0.27 0.07 0.00 0.16 -0.02 -0.01 55 56 57 A A A Frequencies -- 1330.2226 1347.3365 1356.8985 Red. masses -- 3.8067 3.1442 1.6473 Frc consts -- 3.9687 3.3629 1.7869 IR Inten -- 46.1966 161.1624 12.2647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.12 -0.05 -0.01 -0.01 0.01 0.00 2 6 0.09 -0.02 0.00 -0.04 0.19 0.02 -0.00 -0.06 -0.01 3 6 -0.06 0.02 -0.01 -0.02 -0.04 -0.00 0.02 -0.01 0.00 4 6 0.02 -0.00 0.00 -0.10 -0.01 -0.01 0.08 0.01 0.01 5 6 -0.01 -0.03 0.00 0.06 0.05 0.00 -0.03 -0.02 -0.00 6 6 -0.01 0.03 -0.01 0.04 -0.09 0.02 -0.03 0.07 -0.01 7 6 0.04 0.01 0.00 -0.07 0.01 -0.01 0.04 0.00 0.00 8 6 -0.02 -0.04 0.00 0.06 0.06 0.00 -0.05 -0.05 -0.00 9 1 0.03 0.04 0.00 -0.16 -0.24 0.02 0.17 0.27 -0.02 10 1 0.01 0.01 -0.00 0.02 0.00 0.00 0.08 -0.00 0.01 11 1 0.02 -0.03 0.01 -0.07 0.15 -0.03 0.07 -0.16 0.03 12 1 0.08 0.09 0.00 0.04 0.02 0.00 -0.08 -0.09 -0.00 13 1 0.03 -0.01 0.00 0.38 -0.05 0.05 -0.34 0.05 -0.04 14 8 0.04 -0.02 -0.00 -0.06 -0.06 -0.00 0.01 0.03 0.00 15 1 -0.20 0.35 0.05 0.24 -0.34 -0.05 -0.02 0.02 0.01 16 6 -0.08 0.08 0.02 -0.08 -0.13 -0.01 0.02 0.02 -0.00 17 8 0.01 -0.09 -0.01 0.04 0.09 0.01 -0.01 -0.00 -0.00 18 6 0.16 0.25 -0.04 0.03 0.01 -0.00 -0.02 -0.05 0.01 19 6 0.06 -0.13 0.01 0.08 -0.08 0.00 0.07 -0.06 -0.00 20 6 -0.17 -0.02 0.02 -0.09 0.01 0.01 -0.03 0.01 0.00 21 6 0.05 0.12 -0.02 0.05 0.10 -0.02 0.04 0.08 -0.01 22 6 0.07 -0.15 0.01 0.05 -0.06 0.00 0.03 -0.01 -0.00 23 6 -0.12 -0.03 0.02 -0.11 0.01 0.01 -0.10 0.02 0.01 24 1 -0.30 -0.05 0.03 0.33 0.05 -0.03 0.46 0.06 -0.05 25 1 -0.30 0.37 0.00 0.02 -0.02 -0.00 0.16 -0.21 -0.00 26 1 -0.05 -0.11 0.02 -0.08 -0.18 0.03 -0.11 -0.25 0.04 27 1 0.36 0.01 -0.05 -0.03 0.01 0.00 -0.21 0.00 0.02 28 1 0.14 -0.26 0.02 -0.24 0.37 -0.02 -0.27 0.42 -0.02 29 1 -0.01 0.06 -0.01 0.14 -0.06 -0.00 -0.06 0.01 0.01 58 59 60 A A A Frequencies -- 1367.0349 1458.0335 1483.5130 Red. masses -- 1.8233 2.2389 2.1693 Frc consts -- 2.0076 2.8043 2.8129 IR Inten -- 87.1656 166.8578 12.6214 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.00 -0.12 -0.04 -0.01 -0.01 0.01 0.00 2 6 -0.01 0.14 0.01 0.02 0.14 0.02 -0.00 -0.04 0.00 3 6 -0.00 -0.07 0.01 -0.04 0.05 -0.01 -0.04 0.08 -0.01 4 6 0.07 0.01 0.01 -0.03 -0.05 0.00 -0.02 -0.06 0.00 5 6 0.00 0.01 -0.00 0.08 0.06 0.00 0.08 0.05 0.00 6 6 -0.03 0.06 -0.01 -0.01 0.03 -0.00 -0.03 0.06 -0.01 7 6 0.00 0.02 -0.00 -0.10 -0.01 -0.01 -0.07 -0.04 -0.00 8 6 -0.07 -0.06 0.00 0.05 -0.03 0.01 0.06 -0.00 0.01 9 1 0.29 0.43 -0.03 0.03 -0.06 0.02 -0.02 -0.13 0.02 10 1 0.31 0.00 0.04 0.33 -0.05 0.05 0.22 -0.07 0.04 11 1 0.12 -0.26 0.05 0.14 -0.29 0.06 0.15 -0.33 0.06 12 1 -0.16 -0.22 0.01 -0.12 -0.23 0.01 -0.13 -0.25 0.02 13 1 -0.41 0.06 -0.06 0.06 -0.06 0.01 0.05 -0.07 0.01 14 8 -0.04 -0.04 -0.00 0.02 -0.08 -0.01 0.01 0.00 -0.00 15 1 0.15 -0.22 -0.03 -0.18 0.31 0.03 -0.09 0.15 0.02 16 6 -0.05 -0.09 -0.00 0.10 0.06 0.01 0.04 0.01 -0.00 17 8 0.02 0.06 0.00 -0.02 -0.05 -0.00 -0.01 0.01 0.00 18 6 0.02 0.03 -0.00 0.01 0.04 -0.01 -0.06 -0.11 0.02 19 6 -0.02 0.02 0.00 -0.05 0.01 0.00 0.08 0.02 -0.01 20 6 -0.01 -0.00 0.00 0.06 -0.03 -0.00 -0.11 0.05 0.01 21 6 -0.01 -0.02 0.00 0.03 0.03 -0.01 -0.04 -0.09 0.01 22 6 -0.00 -0.01 0.00 -0.05 0.06 0.00 0.10 -0.05 -0.01 23 6 0.04 -0.00 -0.00 -0.02 -0.04 0.01 -0.04 0.07 -0.00 24 1 -0.21 -0.03 0.02 0.09 -0.04 -0.01 0.12 0.10 -0.02 25 1 -0.11 0.14 -0.00 0.17 -0.28 0.01 -0.13 0.32 -0.02 26 1 0.06 0.13 -0.02 -0.11 -0.27 0.04 0.22 0.46 -0.07 27 1 0.14 0.01 -0.02 -0.15 -0.05 0.02 0.36 0.09 -0.05 28 1 0.11 -0.16 0.01 0.01 -0.08 -0.00 0.01 0.14 -0.02 29 1 0.04 -0.04 0.00 0.48 -0.04 0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1495.2957 1530.0700 1532.3216 Red. masses -- 2.3909 2.1704 2.1837 Frc consts -- 3.1497 2.9938 3.0210 IR Inten -- 237.2684 37.1429 15.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.00 0.04 0.00 0.00 0.03 0.02 0.00 2 6 -0.04 -0.11 -0.01 0.00 0.01 0.00 -0.01 -0.06 -0.01 3 6 -0.04 0.10 -0.01 -0.08 -0.04 -0.00 0.09 0.06 0.01 4 6 -0.01 -0.07 0.01 0.07 -0.03 0.01 -0.09 0.03 -0.02 5 6 0.08 0.05 0.00 0.03 0.09 -0.01 -0.02 -0.11 0.01 6 6 -0.06 0.08 -0.02 -0.06 -0.04 -0.00 0.05 0.06 -0.00 7 6 -0.05 -0.06 0.00 0.09 -0.03 0.02 -0.11 0.02 -0.02 8 6 0.08 0.02 0.01 0.01 0.08 -0.01 -0.00 -0.08 0.01 9 1 -0.07 -0.19 0.01 -0.21 -0.21 0.01 0.22 0.21 -0.01 10 1 0.14 -0.09 0.03 -0.33 -0.00 -0.04 0.37 -0.02 0.05 11 1 0.15 -0.38 0.07 -0.08 -0.01 -0.01 0.12 -0.06 0.02 12 1 -0.16 -0.31 0.02 -0.21 -0.23 0.00 0.22 0.22 0.00 13 1 0.02 -0.08 0.02 -0.31 -0.01 -0.04 0.36 0.00 0.05 14 8 -0.01 0.06 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 15 1 0.11 -0.20 -0.03 -0.00 0.03 0.00 0.07 -0.16 -0.02 16 6 -0.11 -0.00 0.00 -0.05 0.01 0.00 -0.05 -0.01 0.00 17 8 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 18 6 0.03 0.07 -0.01 0.10 -0.04 -0.01 0.09 -0.03 -0.01 19 6 -0.03 -0.04 0.01 -0.02 0.08 -0.01 -0.02 0.07 -0.01 20 6 0.08 -0.01 -0.01 -0.10 -0.03 0.01 -0.08 -0.03 0.01 21 6 0.00 0.06 -0.01 0.06 -0.04 -0.00 0.06 -0.03 -0.00 22 6 -0.05 -0.01 0.01 -0.04 0.11 -0.01 -0.04 0.09 -0.00 23 6 0.06 -0.03 -0.00 -0.08 -0.04 0.01 -0.06 -0.04 0.01 24 1 -0.21 -0.05 0.03 0.32 -0.02 -0.03 0.25 -0.02 -0.02 25 1 -0.03 -0.05 0.01 0.23 -0.27 0.00 0.20 -0.24 0.00 26 1 -0.14 -0.22 0.04 0.09 -0.02 -0.01 0.06 -0.05 -0.00 27 1 -0.30 -0.04 0.04 0.34 -0.01 -0.04 0.28 -0.01 -0.03 28 1 -0.06 -0.02 0.02 0.24 -0.27 0.01 0.21 -0.24 0.01 29 1 -0.48 0.03 0.01 -0.11 0.00 -0.01 -0.17 0.02 0.00 64 65 66 A A A Frequencies -- 1596.2780 1614.1662 1632.0771 Red. masses -- 4.8886 4.1859 4.9093 Frc consts -- 7.3393 6.4259 7.7047 IR Inten -- 133.3828 106.2334 38.9741 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.01 -0.09 -0.00 0.00 0.03 -0.06 -0.01 2 6 -0.09 0.12 0.01 0.10 0.04 -0.00 -0.00 0.09 0.01 3 6 -0.00 0.04 -0.01 0.06 -0.19 0.03 0.02 -0.05 0.01 4 6 0.05 -0.01 0.01 -0.16 0.08 -0.03 -0.04 0.02 -0.01 5 6 -0.03 0.03 -0.01 0.06 -0.13 0.03 0.01 -0.03 0.01 6 6 0.05 -0.08 0.02 -0.14 0.25 -0.05 -0.03 0.05 -0.01 7 6 -0.05 0.05 -0.01 0.15 -0.12 0.04 0.03 -0.02 0.01 8 6 -0.01 -0.05 0.01 -0.00 0.15 -0.02 -0.01 0.03 -0.00 9 1 0.10 0.10 -0.01 -0.23 -0.15 0.00 -0.03 -0.01 -0.01 10 1 0.07 0.04 0.01 -0.21 -0.11 -0.01 -0.04 -0.02 -0.00 11 1 -0.06 0.16 -0.03 0.16 -0.40 0.07 0.03 -0.07 0.01 12 1 -0.02 0.05 -0.01 0.15 -0.03 0.02 0.04 0.01 0.00 13 1 -0.07 0.00 -0.01 0.26 0.04 0.03 0.06 0.02 0.00 14 8 -0.02 -0.03 -0.00 -0.03 0.00 0.00 -0.02 -0.02 -0.00 15 1 0.14 -0.45 -0.05 0.18 -0.40 -0.04 0.16 -0.51 -0.05 16 6 -0.05 0.33 0.03 0.01 0.03 0.00 0.00 0.27 0.02 17 8 0.01 -0.19 -0.02 0.01 -0.02 -0.00 -0.00 -0.13 -0.01 18 6 0.07 0.07 -0.02 0.03 0.07 -0.01 -0.03 -0.25 0.02 19 6 0.02 -0.11 0.01 0.01 -0.06 0.01 -0.07 0.21 -0.01 20 6 0.10 0.10 -0.02 0.05 0.05 -0.01 -0.02 -0.12 0.02 21 6 -0.11 -0.20 0.03 -0.05 -0.09 0.01 0.06 0.22 -0.03 22 6 0.05 0.09 -0.01 0.02 0.05 -0.01 0.05 -0.20 0.01 23 6 -0.12 -0.03 0.02 -0.05 -0.03 0.01 0.02 0.11 -0.01 24 1 0.18 -0.00 -0.02 0.08 -0.02 -0.01 -0.07 0.12 -0.01 25 1 0.08 0.07 -0.02 0.06 0.00 -0.01 -0.21 0.17 0.01 26 1 0.14 0.35 -0.05 0.07 0.15 -0.02 -0.18 -0.27 0.05 27 1 -0.14 0.10 0.01 -0.07 0.05 0.00 0.05 -0.13 0.01 28 1 -0.16 0.14 -0.00 -0.09 0.08 -0.00 0.25 -0.23 0.00 29 1 -0.30 -0.09 0.01 0.19 0.01 -0.01 -0.14 -0.07 -0.01 67 68 69 A A A Frequencies -- 1639.3935 1640.7135 1655.2896 Red. masses -- 4.9873 5.2831 2.4282 Frc consts -- 7.8973 8.3793 3.9200 IR Inten -- 47.6077 5.0642 752.3865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.16 -0.04 -0.01 2 6 0.02 0.04 0.00 -0.00 0.03 0.00 -0.23 0.07 0.00 3 6 0.00 0.00 0.00 -0.16 -0.13 -0.00 0.10 -0.07 0.02 4 6 -0.02 -0.00 -0.00 0.26 0.07 0.03 -0.05 0.04 -0.01 5 6 0.02 0.01 0.00 -0.21 -0.20 -0.00 0.00 -0.04 0.01 6 6 -0.01 -0.00 -0.00 0.10 0.10 -0.00 -0.03 0.06 -0.01 7 6 0.02 0.00 0.00 -0.25 -0.08 -0.02 0.04 -0.03 0.01 8 6 -0.01 -0.01 -0.00 0.22 0.22 -0.00 -0.02 0.04 -0.01 9 1 0.01 0.02 -0.00 -0.21 -0.39 0.03 -0.03 0.04 -0.02 10 1 -0.02 0.01 -0.00 0.29 -0.13 0.06 -0.07 -0.02 -0.01 11 1 -0.01 -0.01 -0.00 0.17 0.00 0.02 0.03 -0.07 0.01 12 1 -0.01 -0.02 0.00 0.16 0.33 -0.02 0.06 0.02 0.00 13 1 0.03 -0.01 0.00 -0.34 0.13 -0.06 0.09 0.03 0.01 14 8 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.01 15 1 0.11 -0.33 -0.03 -0.02 0.07 0.00 -0.35 0.82 0.10 16 6 0.03 0.13 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 17 8 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 18 6 -0.18 0.02 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.00 19 6 0.20 -0.13 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 20 6 -0.27 0.03 0.03 -0.02 0.00 0.00 -0.02 -0.00 0.00 21 6 0.14 -0.00 -0.02 0.01 0.00 -0.00 0.01 0.01 -0.00 22 6 -0.20 0.13 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 23 6 0.29 -0.03 -0.03 0.02 -0.00 -0.00 0.03 0.00 -0.00 24 1 -0.40 -0.09 0.05 -0.03 -0.00 0.00 -0.02 -0.00 0.00 25 1 0.07 -0.29 0.02 0.00 -0.02 0.00 -0.00 -0.01 0.00 26 1 0.09 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 1 0.34 0.07 -0.05 0.02 0.00 -0.00 0.02 0.00 -0.00 28 1 -0.11 0.31 -0.03 -0.00 0.02 -0.00 -0.00 0.01 -0.00 29 1 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.20 -0.06 -0.00 70 71 72 A A A Frequencies -- 2832.9416 3162.8689 3164.6775 Red. masses -- 1.0783 1.0858 1.0859 Frc consts -- 5.0989 6.3998 6.4075 IR Inten -- 495.1513 0.3253 0.4489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -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 0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.15 0.11 -0.04 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.53 0.07 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.59 0.28 0.04 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.39 0.27 -0.09 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.01 14 8 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.88 0.47 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.05 0.02 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.01 0.10 -0.01 -0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 -0.40 -0.27 0.07 -0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.60 -0.29 -0.04 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.04 0.52 -0.05 0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 -0.13 -0.09 0.03 0.00 0.00 -0.00 29 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 73 74 75 A A A Frequencies -- 3173.0637 3174.5409 3183.4641 Red. masses -- 1.0891 1.0891 1.0932 Frc consts -- 6.4607 6.4665 6.5278 IR Inten -- 9.0774 7.1669 20.8060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.05 -0.03 0.01 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 9 1 0.01 -0.01 0.00 0.26 -0.18 0.06 -0.03 0.02 -0.01 10 1 0.00 0.02 -0.00 0.06 0.63 -0.08 0.00 0.00 -0.00 11 1 0.01 0.00 0.00 0.10 0.04 0.01 -0.03 -0.01 -0.00 12 1 -0.02 0.01 -0.00 -0.54 0.38 -0.12 -0.02 0.02 -0.01 13 1 -0.00 -0.00 0.00 -0.01 -0.14 0.02 -0.00 -0.01 0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.01 20 6 0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.00 21 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 0.00 22 6 -0.05 -0.03 0.01 0.00 0.00 -0.00 -0.03 -0.03 0.01 23 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 24 1 0.01 -0.16 0.01 -0.00 0.01 -0.00 0.01 -0.20 0.02 25 1 0.55 0.37 -0.10 -0.02 -0.01 0.00 0.38 0.27 -0.07 26 1 -0.06 0.03 0.00 -0.00 0.00 0.00 0.62 -0.30 -0.04 27 1 -0.05 0.65 -0.06 0.00 -0.02 0.00 0.02 -0.28 0.03 28 1 -0.23 -0.16 0.04 0.00 0.00 0.00 0.33 0.23 -0.06 29 1 0.00 0.03 0.00 -0.00 0.03 0.00 -0.00 -0.05 -0.01 76 77 78 A A A Frequencies -- 3184.7777 3193.6690 3194.4793 Red. masses -- 1.0931 1.0945 1.0937 Frc consts -- 6.5324 6.5771 6.5756 IR Inten -- 23.1346 15.3908 0.2651 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 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 5 6 -0.03 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 6 6 -0.05 -0.03 -0.00 0.02 0.01 0.00 0.01 0.01 0.00 7 6 0.00 -0.02 0.00 0.00 0.04 -0.00 0.00 0.03 -0.00 8 6 -0.03 0.02 -0.01 -0.04 0.03 -0.01 -0.04 0.02 -0.01 9 1 0.37 -0.27 0.09 0.48 -0.34 0.12 0.41 -0.29 0.10 10 1 0.01 0.20 -0.03 -0.04 -0.39 0.05 -0.03 -0.30 0.04 11 1 0.61 0.29 0.04 -0.21 -0.10 -0.02 -0.15 -0.07 -0.01 12 1 0.40 -0.28 0.09 -0.08 0.06 -0.02 -0.06 0.04 -0.01 13 1 0.01 0.16 -0.02 -0.01 -0.07 0.01 -0.01 -0.06 0.01 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.04 0.02 -0.01 -0.05 -0.03 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.03 0.00 21 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 24 1 0.00 -0.01 0.00 0.01 -0.08 0.01 -0.01 0.10 -0.01 25 1 0.02 0.01 -0.00 0.04 0.03 -0.01 -0.05 -0.03 0.01 26 1 0.04 -0.02 -0.00 0.13 -0.06 -0.01 -0.15 0.07 0.01 27 1 0.00 -0.03 0.00 0.02 -0.29 0.03 -0.03 0.34 -0.03 28 1 0.00 0.00 -0.00 -0.42 -0.29 0.08 0.54 0.37 -0.10 29 1 -0.00 0.04 0.01 -0.00 0.12 0.02 -0.00 -0.03 -0.01 79 80 81 A A A Frequencies -- 3202.3145 3208.0500 3252.3610 Red. masses -- 1.0927 1.0925 1.0889 Frc consts -- 6.6021 6.6245 6.7862 IR Inten -- 5.8252 3.1661 1.7434 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 -0.08 -0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.01 -0.08 0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.01 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 0.01 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.07 0.05 -0.02 10 1 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.00 0.01 -0.00 11 1 -0.00 -0.00 -0.00 -0.06 -0.03 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 -0.19 0.13 -0.04 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.09 0.95 -0.11 -0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.01 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.08 0.94 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.22 0.15 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.08 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 28 1 -0.04 -0.03 0.01 0.00 0.00 -0.00 0.10 0.07 -0.02 29 1 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.97 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 224.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1352.198779 8986.310688 10285.613798 X 1.000000 -0.000291 0.000086 Y 0.000292 0.999964 -0.008524 Z -0.000083 0.008524 0.999964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06405 0.00964 0.00842 Rotational constants (GHZ): 1.33467 0.20083 0.17546 Zero-point vibrational energy 601308.2 (Joules/Mol) 143.71610 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.28 36.90 103.56 119.22 138.22 (Kelvin) 253.94 292.93 321.65 341.65 487.33 524.99 591.78 592.59 628.83 661.03 714.92 727.85 894.74 913.79 914.93 980.81 1004.62 1006.05 1010.45 1036.10 1103.30 1153.51 1160.64 1198.57 1228.18 1232.28 1346.19 1360.46 1363.69 1418.67 1421.52 1446.21 1449.99 1466.74 1467.75 1489.61 1502.64 1509.75 1550.14 1581.25 1594.96 1620.79 1704.78 1706.97 1734.48 1739.73 1787.19 1875.25 1900.80 1913.89 1938.52 1952.27 1966.86 2097.79 2134.44 2151.40 2201.43 2204.67 2296.69 2322.43 2348.19 2358.72 2360.62 2381.59 4075.97 4550.66 4553.27 4565.33 4567.46 4580.29 4582.18 4594.98 4596.14 4607.42 4615.67 4679.42 Zero-point correction= 0.229026 (Hartree/Particle) Thermal correction to Energy= 0.242585 Thermal correction to Enthalpy= 0.243529 Thermal correction to Gibbs Free Energy= 0.186234 Sum of electronic and zero-point Energies= -729.266833 Sum of electronic and thermal Energies= -729.253274 Sum of electronic and thermal Enthalpies= -729.252330 Sum of electronic and thermal Free Energies= -729.309625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 152.224 53.261 120.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 33.191 Vibrational 150.447 47.299 45.274 Vibration 1 0.593 1.986 6.669 Vibration 2 0.593 1.985 6.141 Vibration 3 0.598 1.967 4.098 Vibration 4 0.600 1.961 3.822 Vibration 5 0.603 1.952 3.533 Vibration 6 0.628 1.871 2.365 Vibration 7 0.639 1.835 2.100 Vibration 8 0.649 1.805 1.930 Vibration 9 0.656 1.783 1.822 Vibration 10 0.719 1.598 1.218 Vibration 11 0.738 1.545 1.101 Vibration 12 0.775 1.446 0.922 Vibration 13 0.776 1.444 0.920 Vibration 14 0.797 1.389 0.836 Vibration 15 0.817 1.340 0.768 Vibration 16 0.852 1.257 0.666 Vibration 17 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.217943D-85 -85.661656 -197.243253 Total V=0 0.481927D+20 19.682981 45.321740 Vib (Bot) 0.413050-100 -100.383997 -231.142696 Vib (Bot) 1 0.105384D+02 1.022773 2.355022 Vib (Bot) 2 0.807490D+01 0.907137 2.088761 Vib (Bot) 3 0.286449D+01 0.457047 1.052390 Vib (Bot) 4 0.248419D+01 0.395185 0.909947 Vib (Bot) 5 0.213787D+01 0.329981 0.759810 Vib (Bot) 6 0.113932D+01 0.056647 0.130435 Vib (Bot) 7 0.978015D+00 -0.009654 -0.022230 Vib (Bot) 8 0.883454D+00 -0.053816 -0.123916 Vib (Bot) 9 0.826692D+00 -0.082657 -0.190324 Vib (Bot) 10 0.548657D+00 -0.260699 -0.600281 Vib (Bot) 11 0.500674D+00 -0.300445 -0.691799 Vib (Bot) 12 0.429725D+00 -0.366809 -0.844610 Vib (Bot) 13 0.428960D+00 -0.367584 -0.846392 Vib (Bot) 14 0.396459D+00 -0.401801 -0.925181 Vib (Bot) 15 0.370383D+00 -0.431349 -0.993219 Vib (Bot) 16 0.331673D+00 -0.479290 -1.103606 Vib (Bot) 17 0.323186D+00 -0.490547 -1.129527 Vib (V=0) 0.913357D+05 4.960640 11.422296 Vib (V=0) 1 0.110502D+02 1.043371 2.402450 Vib (V=0) 2 0.859037D+01 0.934012 2.150642 Vib (V=0) 3 0.340780D+01 0.532474 1.226067 Vib (V=0) 4 0.303401D+01 0.482017 1.109885 Vib (V=0) 5 0.269556D+01 0.430649 0.991606 Vib (V=0) 6 0.174421D+01 0.241599 0.556302 Vib (V=0) 7 0.159841D+01 0.203689 0.469012 Vib (V=0) 8 0.151513D+01 0.180450 0.415502 Vib (V=0) 9 0.146614D+01 0.166174 0.382630 Vib (V=0) 10 0.124231D+01 0.094230 0.216973 Vib (V=0) 11 0.120758D+01 0.081917 0.188621 Vib (V=0) 12 0.115929D+01 0.064192 0.147808 Vib (V=0) 13 0.115879D+01 0.064005 0.147378 Vib (V=0) 14 0.113811D+01 0.056183 0.129366 Vib (V=0) 15 0.112224D+01 0.050086 0.115327 Vib (V=0) 16 0.110001D+01 0.041395 0.095315 Vib (V=0) 17 0.109536D+01 0.039555 0.091080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131847D+09 8.120069 18.697151 Rotational 0.400195D+07 6.602272 15.202292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013451 -0.000004943 0.000004164 2 6 -0.000011512 0.000019040 -0.000001476 3 6 0.000004819 0.000000460 0.000005690 4 6 -0.000005756 -0.000004727 -0.000007576 5 6 0.000009561 -0.000000007 -0.000002226 6 6 -0.000003498 0.000001804 0.000006917 7 6 -0.000004548 0.000000675 -0.000004840 8 6 0.000003686 -0.000004392 0.000002561 9 1 -0.000000735 0.000002514 0.000001478 10 1 0.000000276 -0.000001147 0.000001595 11 1 0.000000361 -0.000000025 -0.000002042 12 1 -0.000000533 -0.000000247 -0.000000893 13 1 0.000001211 0.000000151 0.000000011 14 8 -0.000008411 -0.000009562 -0.000014027 15 1 0.000015934 0.000002119 0.000011338 16 6 -0.000024266 -0.000003547 0.000015724 17 8 0.000014668 0.000001283 -0.000011622 18 6 0.000004050 0.000003465 -0.000011049 19 6 -0.000002607 -0.000002683 0.000004604 20 6 -0.000002934 0.000001507 -0.000003562 21 6 0.000002693 0.000000149 -0.000000710 22 6 0.000000517 -0.000000008 0.000003062 23 6 0.000000477 -0.000001138 0.000001094 24 1 0.000000129 -0.000000035 0.000000600 25 1 0.000000715 0.000000228 -0.000000458 26 1 -0.000000065 0.000000068 0.000000719 27 1 -0.000000580 -0.000000811 -0.000000082 28 1 -0.000002150 0.000002249 -0.000003179 29 1 -0.000004950 -0.000002440 0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024266 RMS 0.000006250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019322 RMS 0.000003372 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 --- 0.00117 0.00181 0.01243 0.01502 0.01532 Eigenvalues --- 0.01592 0.01690 0.01701 0.01763 0.01770 Eigenvalues --- 0.02104 0.02168 0.02243 0.02312 0.02326 Eigenvalues --- 0.02474 0.02485 0.02689 0.02694 0.02801 Eigenvalues --- 0.02807 0.02840 0.02843 0.03674 0.04701 Eigenvalues --- 0.10852 0.10936 0.11068 0.11427 0.11572 Eigenvalues --- 0.11854 0.12104 0.12401 0.12406 0.12529 Eigenvalues --- 0.12724 0.12815 0.14020 0.18711 0.18935 Eigenvalues --- 0.19451 0.19596 0.19618 0.19676 0.20358 Eigenvalues --- 0.20877 0.21459 0.22037 0.26599 0.27072 Eigenvalues --- 0.27655 0.30251 0.31839 0.32816 0.34957 Eigenvalues --- 0.35457 0.35502 0.35535 0.35591 0.35747 Eigenvalues --- 0.35775 0.36175 0.36288 0.36709 0.37073 Eigenvalues --- 0.38734 0.39742 0.41111 0.41288 0.41649 Eigenvalues --- 0.43556 0.45637 0.45660 0.45928 0.45989 Eigenvalues --- 0.46919 0.50444 0.50578 0.62053 0.67479 Eigenvalues --- 1.07818 Angle between quadratic step and forces= 57.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 -0.00000 0.00000 -0.00002 -0.00002 2.60142 R2 2.71319 0.00001 0.00000 0.00004 0.00004 2.71324 R3 2.03345 -0.00001 0.00000 -0.00002 -0.00002 2.03344 R4 2.78903 0.00000 0.00000 0.00002 0.00002 2.78904 R5 2.50075 -0.00001 0.00000 0.00001 0.00001 2.50076 R6 2.64612 -0.00001 0.00000 -0.00002 -0.00002 2.64610 R7 2.64621 -0.00000 0.00000 0.00000 0.00000 2.64621 R8 2.62362 0.00000 0.00000 0.00002 0.00002 2.62364 R9 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R10 2.62877 -0.00001 0.00000 -0.00002 -0.00002 2.62875 R11 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R12 2.63122 0.00000 0.00000 0.00001 0.00001 2.63123 R13 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R14 2.62152 -0.00000 0.00000 -0.00001 -0.00001 2.62150 R15 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R16 2.04481 -0.00000 0.00000 -0.00001 -0.00001 2.04480 R17 1.92128 -0.00002 0.00000 -0.00010 -0.00010 1.92118 R18 2.37148 -0.00002 0.00000 -0.00005 -0.00005 2.37143 R19 2.82268 0.00001 0.00000 0.00005 0.00005 2.82273 R20 2.64348 -0.00000 0.00000 -0.00001 -0.00001 2.64347 R21 2.64452 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R22 2.62557 0.00000 0.00000 0.00001 0.00001 2.62558 R23 2.04451 -0.00000 0.00000 -0.00001 -0.00001 2.04450 R24 2.62886 -0.00000 0.00000 -0.00001 -0.00001 2.62885 R25 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R26 2.63170 -0.00000 0.00000 0.00000 0.00000 2.63170 R27 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R28 2.62141 -0.00000 0.00000 -0.00001 -0.00001 2.62140 R29 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R30 2.04445 0.00000 0.00000 -0.00000 -0.00000 2.04445 A1 2.10279 -0.00000 0.00000 0.00000 0.00000 2.10280 A2 2.08068 -0.00000 0.00000 -0.00001 -0.00001 2.08067 A3 2.09853 0.00000 0.00000 0.00000 0.00000 2.09854 A4 2.17199 0.00000 0.00000 0.00000 0.00000 2.17199 A5 2.10818 -0.00000 0.00000 0.00002 0.00002 2.10819 A6 2.00289 0.00000 0.00000 -0.00002 -0.00002 2.00288 A7 2.08230 -0.00000 0.00000 -0.00001 -0.00001 2.08229 A8 2.12774 0.00000 0.00000 0.00001 0.00001 2.12775 A9 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A10 2.10333 -0.00000 0.00000 -0.00000 -0.00000 2.10333 A11 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 A12 2.10214 -0.00000 0.00000 -0.00001 -0.00001 2.10213 A13 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.08913 -0.00000 0.00000 -0.00001 -0.00001 2.08911 A15 2.09579 0.00000 0.00000 0.00001 0.00001 2.09580 A16 2.08959 -0.00000 0.00000 -0.00001 -0.00001 2.08958 A17 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A18 2.09592 -0.00000 0.00000 -0.00001 -0.00001 2.09590 A19 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A20 2.09606 -0.00000 0.00000 -0.00002 -0.00002 2.09604 A21 2.08952 0.00000 0.00000 0.00001 0.00001 2.08953 A22 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A23 2.09802 -0.00000 0.00000 -0.00001 -0.00001 2.09801 A24 2.08056 0.00000 0.00000 0.00001 0.00001 2.08057 A25 1.83802 -0.00001 0.00000 0.00001 0.00001 1.83803 A26 2.10833 0.00000 0.00000 0.00001 0.00001 2.10834 A27 2.10853 0.00001 0.00000 -0.00001 -0.00001 2.10852 A28 2.06624 -0.00001 0.00000 -0.00001 -0.00001 2.06623 A29 2.14697 0.00001 0.00000 0.00003 0.00003 2.14700 A30 2.06222 -0.00001 0.00000 -0.00003 -0.00003 2.06219 A31 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A32 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A33 2.10307 0.00000 0.00000 0.00002 0.00002 2.10309 A34 2.07596 -0.00000 0.00000 -0.00002 -0.00002 2.07594 A35 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A36 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A37 2.09623 -0.00000 0.00000 0.00000 0.00000 2.09623 A38 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A39 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A40 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A41 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A42 2.09508 -0.00000 0.00000 -0.00001 -0.00001 2.09507 A43 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A44 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A45 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06640 A46 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 D1 -3.12713 -0.00000 0.00000 -0.00003 -0.00003 -3.12716 D2 -0.00348 0.00000 0.00000 0.00013 0.00013 -0.00335 D3 -0.03750 -0.00000 0.00000 -0.00005 -0.00005 -0.03755 D4 3.08615 0.00000 0.00000 0.00011 0.00011 3.08626 D5 0.01404 -0.00000 0.00000 -0.00005 -0.00005 0.01399 D6 3.14143 -0.00000 0.00000 -0.00006 -0.00006 3.14137 D7 -3.07506 -0.00000 0.00000 -0.00003 -0.00003 -3.07509 D8 0.05233 -0.00000 0.00000 -0.00004 -0.00004 0.05229 D9 2.86467 0.00000 0.00000 0.00005 0.00005 2.86472 D10 -0.27988 0.00000 0.00000 0.00002 0.00002 -0.27986 D11 -0.25994 -0.00000 0.00000 -0.00010 -0.00010 -0.26005 D12 2.87869 -0.00000 0.00000 -0.00013 -0.00013 2.87856 D13 -0.01093 -0.00000 0.00000 -0.00013 -0.00013 -0.01106 D14 3.11436 0.00000 0.00000 0.00001 0.00001 3.11438 D15 -3.13160 0.00000 0.00000 0.00002 0.00002 -3.13159 D16 0.00517 -0.00000 0.00000 -0.00002 -0.00002 0.00515 D17 0.01285 0.00000 0.00000 0.00005 0.00005 0.01290 D18 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D19 3.13570 -0.00000 0.00000 0.00001 0.00001 3.13570 D20 -0.02888 0.00000 0.00000 0.00006 0.00006 -0.02882 D21 -0.00884 -0.00000 0.00000 -0.00002 -0.00002 -0.00886 D22 3.10977 0.00000 0.00000 0.00002 0.00002 3.10979 D23 -0.00762 -0.00000 0.00000 -0.00004 -0.00004 -0.00766 D24 3.13504 -0.00000 0.00000 -0.00003 -0.00003 3.13501 D25 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D26 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D27 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D28 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13793 D29 3.13869 -0.00000 0.00000 -0.00001 -0.00001 3.13869 D30 0.00259 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D31 0.00584 0.00000 0.00000 0.00002 0.00002 0.00586 D32 -3.12856 0.00000 0.00000 0.00004 0.00004 -3.12852 D33 -3.14124 0.00000 0.00000 0.00002 0.00002 -3.14122 D34 0.00755 0.00000 0.00000 0.00004 0.00004 0.00758 D35 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D36 -3.11926 -0.00000 0.00000 -0.00006 -0.00006 -3.11932 D37 3.13400 -0.00000 0.00000 -0.00002 -0.00002 3.13397 D38 0.01516 -0.00000 0.00000 -0.00007 -0.00007 0.01509 D39 0.23225 0.00000 0.00000 -0.00000 -0.00000 0.23225 D40 -2.92165 0.00000 0.00000 -0.00004 -0.00004 -2.92169 D41 -2.92321 0.00000 0.00000 -0.00001 -0.00001 -2.92322 D42 0.20608 -0.00000 0.00000 -0.00005 -0.00005 0.20603 D43 3.13186 -0.00000 0.00000 -0.00004 -0.00004 3.13182 D44 0.01057 -0.00000 0.00000 -0.00008 -0.00008 0.01049 D45 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D46 -3.11864 -0.00000 0.00000 -0.00004 -0.00004 -3.11868 D47 -3.13955 0.00000 0.00000 0.00002 0.00002 -3.13953 D48 0.00234 0.00000 0.00000 0.00003 0.00003 0.00237 D49 -0.00974 -0.00000 0.00000 -0.00001 -0.00001 -0.00975 D50 3.13216 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D51 0.00552 0.00000 0.00000 0.00001 0.00001 0.00553 D52 -3.13322 0.00000 0.00000 0.00002 0.00002 -3.13320 D53 3.12712 0.00000 0.00000 0.00005 0.00005 3.12717 D54 -0.01162 0.00000 0.00000 0.00006 0.00006 -0.01156 D55 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D56 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D57 3.13205 -0.00000 0.00000 -0.00002 -0.00002 3.13204 D58 -0.00657 -0.00000 0.00000 -0.00001 -0.00001 -0.00659 D59 -0.00037 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 D60 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D61 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D62 -0.00152 -0.00000 0.00000 -0.00001 -0.00001 -0.00153 D63 0.00866 0.00000 0.00000 0.00002 0.00002 0.00868 D64 -3.13324 0.00000 0.00000 0.00002 0.00002 -3.13323 D65 -3.13475 0.00000 0.00000 0.00001 0.00001 -3.13474 D66 0.00653 0.00000 0.00000 0.00001 0.00001 0.00654 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-4.364090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4358 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0761 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4759 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3233 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3884 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3924 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0167 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2549 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4937 -DE/DX = 0.0 ! ! R20 R(18,19) 1.3989 -DE/DX = 0.0 ! ! R21 R(18,23) 1.3994 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3894 -DE/DX = 0.0 ! ! R23 R(19,28) 1.0819 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3911 -DE/DX = 0.0 ! ! R25 R(20,27) 1.0834 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3926 -DE/DX = 0.0 ! ! R27 R(21,26) 1.0836 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3872 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.4813 -DE/DX = 0.0 ! ! A2 A(2,1,29) 119.2142 -DE/DX = 0.0 ! ! A3 A(16,1,29) 120.2372 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4458 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.7897 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.7573 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.307 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.9107 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.7821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5122 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0437 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.4435 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2216 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.0801 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7249 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1871 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.0873 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.183 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.0952 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.7206 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.5723 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.2077 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.2071 -DE/DX = 0.0 ! ! A25 A(2,14,15) 105.3109 -DE/DX = 0.0 ! ! A26 A(1,16,17) 120.7984 -DE/DX = 0.0 ! ! A27 A(1,16,18) 120.8097 -DE/DX = 0.0 ! ! A28 A(17,16,18) 118.387 -DE/DX = 0.0 ! ! A29 A(16,18,19) 123.012 -DE/DX = 0.0 ! ! A30 A(16,18,23) 118.1565 -DE/DX = 0.0 ! ! A31 A(19,18,23) 118.8278 -DE/DX = 0.0 ! ! A32 A(18,19,20) 120.549 -DE/DX = 0.0 ! ! A33 A(18,19,28) 120.4973 -DE/DX = 0.0 ! ! A34 A(20,19,28) 118.9437 -DE/DX = 0.0 ! ! A35 A(19,20,21) 120.1021 -DE/DX = 0.0 ! ! A36 A(19,20,27) 119.7928 -DE/DX = 0.0 ! ! A37 A(21,20,27) 120.1049 -DE/DX = 0.0 ! ! A38 A(20,21,22) 119.8119 -DE/DX = 0.0 ! ! A39 A(20,21,26) 120.0483 -DE/DX = 0.0 ! ! A40 A(22,21,26) 120.1396 -DE/DX = 0.0 ! ! A41 A(21,22,23) 120.1024 -DE/DX = 0.0 ! ! A42 A(21,22,25) 120.0392 -DE/DX = 0.0 ! ! A43 A(23,22,25) 119.8584 -DE/DX = 0.0 ! ! A44 A(18,23,22) 120.6038 -DE/DX = 0.0 ! ! A45 A(18,23,24) 118.3965 -DE/DX = 0.0 ! ! A46 A(22,23,24) 120.9997 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.1713 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -0.1994 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -2.1483 -DE/DX = 0.0 ! ! D4 D(29,1,2,14) 176.8235 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 0.8046 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) 179.991 -DE/DX = 0.0 ! ! D7 D(29,1,16,17) -176.1878 -DE/DX = 0.0 ! ! D8 D(29,1,16,18) 2.9986 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 164.1337 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -16.0359 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -14.8937 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 164.9367 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -0.6264 -DE/DX = 0.0 ! ! D14 D(3,2,14,15) 178.4399 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.4277 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.2961 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.7365 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.5397 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.6622 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.6547 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.5064 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 178.1766 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4366 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6244 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.8435 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0955 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.105 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.7902 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.8338 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.1486 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.3348 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.2531 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9797 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4324 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.0246 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.7207 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.5649 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.8688 -DE/DX = 0.0 ! ! D39 D(1,16,18,19) 13.3069 -DE/DX = 0.0 ! ! D40 D(1,16,18,23) -167.398 -DE/DX = 0.0 ! ! D41 D(17,16,18,19) -167.4875 -DE/DX = 0.0 ! ! D42 D(17,16,18,23) 11.8076 -DE/DX = 0.0 ! ! D43 D(16,18,19,20) 179.4421 -DE/DX = 0.0 ! ! D44 D(16,18,19,28) 0.6055 -DE/DX = 0.0 ! ! D45 D(23,18,19,20) 0.1515 -DE/DX = 0.0 ! ! D46 D(23,18,19,28) -178.6851 -DE/DX = 0.0 ! ! D47 D(16,18,23,22) -179.8831 -DE/DX = 0.0 ! ! D48 D(16,18,23,24) 0.1342 -DE/DX = 0.0 ! ! D49 D(19,18,23,22) -0.5578 -DE/DX = 0.0 ! ! D50 D(19,18,23,24) 179.4595 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.3164 -DE/DX = 0.0 ! ! D52 D(18,19,20,27) -179.5204 -DE/DX = 0.0 ! ! D53 D(28,19,20,21) 179.1709 -DE/DX = 0.0 ! ! D54 D(28,19,20,27) -0.6659 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.383 -DE/DX = 0.0 ! ! D56 D(19,20,21,26) 179.7871 -DE/DX = 0.0 ! ! D57 D(27,20,21,22) 179.4533 -DE/DX = 0.0 ! ! D58 D(27,20,21,26) -0.3766 -DE/DX = 0.0 ! ! D59 D(20,21,22,23) -0.0212 -DE/DX = 0.0 ! ! D60 D(20,21,22,25) -179.917 -DE/DX = 0.0 ! ! D61 D(26,21,22,23) 179.8086 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -0.0872 -DE/DX = 0.0 ! ! D63 D(21,22,23,18) 0.4961 -DE/DX = 0.0 ! ! D64 D(21,22,23,24) -179.5216 -DE/DX = 0.0 ! ! D65 D(25,22,23,18) -179.6079 -DE/DX = 0.0 ! ! D66 D(25,22,23,24) 0.3744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131794D+01 0.334986D+01 0.111739D+02 x 0.122805D+01 0.312138D+01 0.104118D+02 y 0.145687D+00 0.370300D+00 0.123519D+01 z -0.455667D+00 -0.115819D+01 -0.386331D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.206083D+03 0.305384D+02 0.339785D+02 aniso 0.202143D+03 0.299545D+02 0.333288D+02 xx 0.221119D+03 0.327665D+02 0.364576D+02 yx -0.459350D+01 -0.680687D+00 -0.757366D+00 yy 0.999142D+02 0.148058D+02 0.164736D+02 zx 0.605773D+02 0.897663D+01 0.998784D+01 zy 0.532320D+01 0.788817D+00 0.877678D+00 zz 0.297216D+03 0.440428D+02 0.490042D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01567004 0.13037260 -0.03319862 6 2.44725069 -0.05717870 -0.93858478 6 4.72242868 -0.19852951 0.66835356 6 7.00760976 -1.01021484 -0.39045729 6 9.17161096 -1.18233864 1.08292362 6 9.09420573 -0.53185473 3.62876319 6 6.83643275 0.29778227 4.69528636 6 4.66899136 0.46312724 3.22995083 1 2.94011531 1.14903122 4.07951465 1 6.76868682 0.82903302 6.67115755 1 10.78513773 -0.66046266 4.77609602 1 10.92368969 -1.82432100 0.24069392 1 7.06120933 -1.50952478 -2.37103279 8 2.89330747 -0.16212121 -3.39699577 1 1.16325652 -0.09444211 -4.22985152 6 -2.08703088 0.22394106 -1.74530379 8 -1.74993688 0.10823594 -4.08984929 6 -4.73104017 0.42701897 -0.77808817 6 -5.30459705 1.04545753 1.72722054 6 -7.80138062 1.22933806 2.51833678 6 -9.75858418 0.78567124 0.82027484 6 -9.20842364 0.17140924 -1.67889426 6 -6.71596959 0.00316525 -2.47333806 1 -6.25746550 -0.45779885 -4.41165506 1 -10.72738547 -0.17304496 -3.00792078 1 -11.70526194 0.92315109 1.44067440 1 -8.21926647 1.72421970 4.46051073 1 -3.81057292 1.42287359 3.07090290 1 -0.29940484 0.11427603 1.97563160 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131794D+01 0.334986D+01 0.111739D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.131794D+01 0.334986D+01 0.111739D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.206083D+03 0.305384D+02 0.339785D+02 aniso 0.202143D+03 0.299545D+02 0.333288D+02 xx 0.326026D+03 0.483121D+02 0.537544D+02 yx -0.183146D+02 -0.271395D+01 -0.301967D+01 yy 0.103873D+03 0.153924D+02 0.171264D+02 zx 0.225110D+02 0.333579D+01 0.371156D+01 zy 0.143034D+02 0.211955D+01 0.235832D+01 zz 0.188350D+03 0.279106D+02 0.310547D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H12O2 C1 keto-enol\\0,1\C,-0.0081469835,-0.07094044 83,0.0061743416\C,-0.0056112387,-0.124041723,1.3817696207\C,1.20821780 74,-0.0480727602,2.2178892464\C,1.0823342778,0.2230593382,3.5858771578 \C,2.2081867562,0.3118551741,4.3934128962\C,3.4753139926,0.1228168549, 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A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 3 hours 19 minutes 17.2 seconds. Elapsed time: 0 days 3 hours 19 minutes 39.7 seconds. File lengths (MBytes): RWF= 660 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 05:12:07 2024.